REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1seu_1_A DATA FIRST_RESID 201 DATA SEQUENCE QKWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL FRGRGNHPKM GMLKRRIMPE DIIINCSKDA KVPSPPPGHK DATA SEQUENCE WKEVRHDNKV TWLVSWTENI QGSIKYIMLN PSSRIKGEKD WQKYETARRL DATA SEQUENCE KKCVDKIRNQ YREDWKSKEM KVRQRAVALY FIDKLALRAG NEKEEGETAD DATA SEQUENCE TVGCCSLRVE HINLHPELDG QEYVVEFDFL GKDSIRYYNK VPVEKRVFKN DATA SEQUENCE LQLFMENKQP EDDLFDRLNT GILNKHLQDL MEGLTAKVFR TYNASITLQQ DATA SEQUENCE QLKELTAPDE NIPAKILSYN RANRAVAILC NHQRAPPKTF EKSMMNLQTK DATA SEQUENCE IDAKKEQLAD ARRDLKSAKA DAKVMKDAKT KKVVESKKKA VQRLEEQLMK DATA SEQUENCE LEVQATDREE NKQIALGTSK LSXLDPRITV AWCKKWGVPI EKIYNKTQRE DATA SEQUENCE KFAWAIDMAD EDYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.057 176.000 0.094 0.000 1.003 201 Q CA 0.000 55.845 55.803 0.071 0.000 1.022 201 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 202 K N -0.730 119.746 120.400 0.127 0.000 6.826 202 K HA 0.069 4.390 4.320 0.002 0.000 0.788 202 K C -0.548 176.155 176.600 0.171 0.000 2.287 202 K CA 0.787 57.169 56.287 0.158 0.000 1.704 202 K CB -2.453 30.127 32.500 0.133 0.000 2.053 202 K HN 1.744 nan 8.250 nan 0.000 0.296 203 W N 4.273 125.551 121.300 -0.038 0.000 2.345 203 W HA 0.514 5.175 4.660 0.002 0.000 0.308 203 W C 0.386 176.686 176.519 -0.365 0.000 1.273 203 W CA -1.013 56.224 57.345 -0.180 0.000 1.243 203 W CB 0.903 30.182 29.460 -0.302 0.000 1.260 203 W HN 0.608 nan 8.180 nan 0.000 0.509 204 K N 8.640 128.577 120.400 -0.772 0.000 2.265 204 K HA 0.023 4.344 4.320 0.002 0.000 0.242 204 K C 1.194 176.705 176.600 -1.816 0.000 1.137 204 K CA -0.473 54.724 56.287 -1.818 0.000 1.082 204 K CB -0.125 31.598 32.500 -1.294 0.000 1.731 204 K HN 0.704 nan 8.250 nan 0.000 0.392 205 W N 1.268 121.499 121.300 -1.782 0.000 2.392 205 W HA -0.190 4.471 4.660 0.003 0.000 0.279 205 W C 0.712 176.950 176.519 -0.468 0.000 1.225 205 W CA 0.345 56.860 57.345 -1.383 0.000 1.233 205 W CB -1.001 27.550 29.460 -1.515 0.000 1.122 205 W HN 0.548 nan 8.180 nan 0.000 0.561 206 W N 1.685 122.563 121.300 -0.704 0.000 2.611 206 W HA 0.113 4.774 4.660 0.002 0.000 0.251 206 W C 1.394 177.879 176.519 -0.057 0.000 1.265 206 W CA 1.267 58.386 57.345 -0.377 0.000 1.295 206 W CB -1.206 27.718 29.460 -0.892 0.000 1.129 206 W HN -0.071 nan 8.180 nan 0.000 0.630 207 E N 0.465 120.504 120.200 -0.268 0.000 2.400 207 E HA -0.033 4.319 4.350 0.002 0.000 0.195 207 E C 0.983 177.593 176.600 0.017 0.000 1.012 207 E CA 0.112 56.459 56.400 -0.088 0.000 0.875 207 E CB 0.105 29.672 29.700 -0.221 0.000 0.859 207 E HN 0.150 nan 8.360 nan 0.000 0.498 208 E N 1.264 121.482 120.200 0.030 0.000 2.391 208 E HA 0.025 4.376 4.350 0.002 0.000 0.255 208 E C -0.159 176.527 176.600 0.143 0.000 1.187 208 E CA 0.097 56.567 56.400 0.116 0.000 0.941 208 E CB 0.467 30.285 29.700 0.197 0.000 1.010 208 E HN 0.111 nan 8.360 nan 0.000 0.458 209 E N 1.519 121.787 120.200 0.114 0.000 2.324 209 E HA -0.007 4.345 4.350 0.002 0.000 0.271 209 E C -0.274 176.375 176.600 0.082 0.000 1.028 209 E CA -0.453 55.992 56.400 0.076 0.000 0.890 209 E CB 0.527 30.248 29.700 0.035 0.000 1.004 209 E HN 0.130 nan 8.360 nan 0.000 0.431 210 R N 2.964 123.502 120.500 0.064 0.000 2.638 210 R HA -0.107 4.234 4.340 0.002 0.000 0.268 210 R C -0.323 176.012 176.300 0.058 0.000 1.006 210 R CA 0.365 56.504 56.100 0.064 0.000 1.088 210 R CB 0.020 30.308 30.300 -0.020 0.000 0.950 210 R HN 0.522 nan 8.270 nan 0.000 0.419 211 Y N 3.047 123.364 120.300 0.029 0.000 2.465 211 Y HA 0.083 4.635 4.550 0.002 0.000 0.331 211 Y C -1.390 174.506 175.900 -0.007 0.000 1.102 211 Y CA -1.362 56.755 58.100 0.027 0.000 1.358 211 Y CB 0.309 38.790 38.460 0.035 0.000 1.213 211 Y HN 0.417 nan 8.280 nan 0.000 0.525 212 P HA -0.036 nan 4.420 nan 0.000 0.265 212 P C -0.818 176.534 177.300 0.087 0.000 1.193 212 P CA -0.080 63.030 63.100 0.017 0.000 0.765 212 P CB 0.447 32.120 31.700 -0.044 0.000 0.823 213 E N 1.520 121.741 120.200 0.035 0.000 2.415 213 E HA 0.246 4.597 4.350 0.002 0.000 0.263 213 E C 1.127 177.732 176.600 0.009 0.000 0.995 213 E CA 1.087 57.498 56.400 0.018 0.000 0.915 213 E CB -0.181 29.514 29.700 -0.008 0.000 0.951 213 E HN 0.673 nan 8.360 nan 0.000 0.449 214 G N 3.893 112.689 108.800 -0.005 0.000 2.981 214 G HA2 -0.225 3.736 3.960 0.002 0.000 0.198 214 G HA3 -0.225 3.736 3.960 0.002 0.000 0.198 214 G C -0.214 174.651 174.900 -0.059 0.000 1.806 214 G CA -0.185 44.895 45.100 -0.032 0.000 1.374 214 G HN 0.514 nan 8.290 nan 0.000 0.555 215 I N 2.149 122.711 120.570 -0.014 0.000 2.472 215 I HA 0.482 4.653 4.170 0.002 0.000 0.290 215 I C 1.234 177.305 176.117 -0.077 0.000 1.016 215 I CA -0.313 60.958 61.300 -0.050 0.000 1.348 215 I CB 1.455 39.502 38.000 0.079 0.000 1.417 215 I HN 0.070 nan 8.210 nan 0.000 0.521 216 K N 4.751 124.956 120.400 -0.325 0.000 2.350 216 K HA 0.226 4.547 4.320 0.002 0.000 0.196 216 K C -0.430 175.892 176.600 -0.464 0.000 1.084 216 K CA 0.610 56.650 56.287 -0.411 0.000 0.967 216 K CB 0.779 33.146 32.500 -0.221 0.000 0.950 216 K HN 0.786 nan 8.250 nan 0.000 0.512 217 W N -0.065 121.086 121.300 -0.249 0.000 3.146 217 W HA 0.432 5.093 4.660 0.002 0.000 0.319 217 W C -0.053 176.526 176.519 0.101 0.000 1.258 217 W CA -0.678 56.615 57.345 -0.086 0.000 1.189 217 W CB 0.405 29.811 29.460 -0.091 0.000 1.412 217 W HN -0.327 nan 8.180 nan 0.000 0.567 218 K N 0.239 120.961 120.400 0.536 0.000 2.262 218 K HA 0.167 4.489 4.320 0.002 0.000 0.200 218 K C -0.159 176.782 176.600 0.567 0.000 1.058 218 K CA 0.500 57.028 56.287 0.402 0.000 0.974 218 K CB 0.894 33.583 32.500 0.316 0.000 0.910 218 K HN 0.192 nan 8.250 nan 0.000 0.484 219 F N 1.158 121.346 119.950 0.397 0.000 2.532 219 F HA 0.543 5.072 4.527 0.003 0.000 0.321 219 F C -1.666 174.145 175.800 0.017 0.000 1.089 219 F CA -1.392 56.738 58.000 0.216 0.000 0.926 219 F CB 1.610 40.663 39.000 0.089 0.000 1.168 219 F HN -0.248 nan 8.300 nan 0.000 0.459 220 L N 5.147 125.846 121.223 -0.873 0.000 2.639 220 L HA 0.439 4.780 4.340 0.002 0.000 0.264 220 L C -1.767 174.614 176.870 -0.815 0.000 0.948 220 L CA -0.150 54.176 54.840 -0.857 0.000 0.912 220 L CB 1.776 43.023 42.059 -1.354 0.000 1.294 220 L HN 0.746 nan 8.230 nan 0.000 0.412 221 E N 3.356 123.252 120.200 -0.506 0.000 2.275 221 E HA 0.643 4.994 4.350 0.002 0.000 0.270 221 E C -1.777 174.783 176.600 -0.066 0.000 0.882 221 E CA -0.546 55.663 56.400 -0.319 0.000 0.758 221 E CB 1.353 30.909 29.700 -0.240 0.000 1.195 221 E HN 0.834 nan 8.360 nan 0.000 0.419 222 H N 1.168 120.149 119.070 -0.147 0.000 3.012 222 H HA 0.402 4.959 4.556 0.002 0.000 0.367 222 H C -0.444 174.855 175.328 -0.049 0.000 1.211 222 H CA -1.054 54.941 56.048 -0.088 0.000 1.139 222 H CB 1.063 30.771 29.762 -0.090 0.000 1.838 222 H HN 0.135 nan 8.280 nan 0.000 0.550 223 K N 1.859 122.262 120.400 0.005 0.000 2.591 223 K HA 0.173 4.495 4.320 0.002 0.000 0.197 223 K C 0.759 177.486 176.600 0.213 0.000 1.026 223 K CA 0.847 57.128 56.287 -0.011 0.000 1.127 223 K CB -0.416 31.919 32.500 -0.275 0.000 0.871 223 K HN 0.973 nan 8.250 nan 0.000 0.507 224 G N 2.435 111.382 108.800 0.244 0.000 2.642 224 G HA2 -0.244 3.717 3.960 0.002 0.000 0.231 224 G HA3 -0.244 3.717 3.960 0.002 0.000 0.231 224 G C -2.777 172.294 174.900 0.286 0.000 1.338 224 G CA -0.665 44.596 45.100 0.268 0.000 0.883 224 G HN 0.146 nan 8.290 nan 0.000 0.570 225 P HA 0.632 nan 4.420 nan 0.000 0.285 225 P C -0.657 176.510 177.300 -0.221 0.000 1.280 225 P CA -0.561 62.497 63.100 -0.070 0.000 0.862 225 P CB 1.954 33.457 31.700 -0.330 0.000 1.153 226 V N 2.055 121.808 119.914 -0.268 0.000 2.427 226 V HA 0.284 4.405 4.120 0.002 0.000 0.286 226 V C 0.193 176.012 176.094 -0.457 0.000 1.034 226 V CA -0.334 61.762 62.300 -0.340 0.000 0.893 226 V CB 0.320 32.025 31.823 -0.197 0.000 0.982 226 V HN 0.361 nan 8.190 nan 0.000 0.452 227 F N 2.403 122.282 119.950 -0.119 0.000 2.375 227 F HA 0.601 5.129 4.527 0.002 0.000 0.333 227 F C 0.952 176.687 175.800 -0.109 0.000 1.104 227 F CA -0.394 57.532 58.000 -0.123 0.000 1.149 227 F CB 0.885 39.813 39.000 -0.120 0.000 1.190 227 F HN 0.559 nan 8.300 nan 0.000 0.533 228 A N 4.428 127.310 122.820 0.104 0.000 2.524 228 A HA 0.262 4.583 4.320 0.002 0.000 0.250 228 A C -2.062 175.564 177.584 0.070 0.000 1.078 228 A CA -1.226 50.837 52.037 0.044 0.000 0.761 228 A CB -1.021 17.999 19.000 0.034 0.000 1.012 228 A HN 0.485 nan 8.150 nan 0.000 0.500 229 P HA 0.064 nan 4.420 nan 0.000 0.261 229 P C -2.183 175.172 177.300 0.091 0.000 1.173 229 P CA -0.432 62.704 63.100 0.061 0.000 0.760 229 P CB -0.347 31.383 31.700 0.051 0.000 0.783 230 P HA -0.029 nan 4.420 nan 0.000 0.271 230 P C -0.456 176.950 177.300 0.176 0.000 1.244 230 P CA -0.155 63.014 63.100 0.116 0.000 0.793 230 P CB 0.383 32.129 31.700 0.077 0.000 0.984 231 Y N 1.227 121.568 120.300 0.068 0.000 2.465 231 Y HA 0.044 4.596 4.550 0.003 0.000 0.331 231 Y C 0.467 176.414 175.900 0.078 0.000 1.102 231 Y CA -0.076 58.071 58.100 0.078 0.000 1.358 231 Y CB 0.130 38.623 38.460 0.056 0.000 1.213 231 Y HN 0.224 nan 8.280 nan 0.000 0.525 232 E N 8.418 128.405 120.200 -0.353 0.000 2.081 232 E HA 0.274 4.626 4.350 0.002 0.000 0.281 232 E C -2.371 173.805 176.600 -0.706 0.000 0.986 232 E CA -2.043 54.168 56.400 -0.314 0.000 0.796 232 E CB 0.593 30.235 29.700 -0.096 0.000 1.085 232 E HN 0.552 nan 8.360 nan 0.000 0.398 233 P HA 0.038 nan 4.420 nan 0.000 0.270 233 P C -0.092 177.068 177.300 -0.235 0.000 1.227 233 P CA -0.181 62.642 63.100 -0.462 0.000 0.788 233 P CB 0.586 32.200 31.700 -0.144 0.000 0.926 234 L N 3.097 124.254 121.223 -0.110 0.000 2.380 234 L HA 0.286 4.627 4.340 0.002 0.000 0.273 234 L C -1.435 175.325 176.870 -0.184 0.000 1.138 234 L CA -1.773 52.976 54.840 -0.151 0.000 0.832 234 L CB 0.013 42.032 42.059 -0.067 0.000 1.124 234 L HN 0.348 nan 8.230 nan 0.000 0.454 235 P HA -0.002 nan 4.420 nan 0.000 0.272 235 P C 0.193 177.399 177.300 -0.156 0.000 1.254 235 P CA -0.430 62.548 63.100 -0.203 0.000 0.795 235 P CB 0.468 32.023 31.700 -0.242 0.000 1.022 236 E N 0.748 120.887 120.200 -0.101 0.000 2.265 236 E HA -0.214 4.137 4.350 0.002 0.000 0.196 236 E C 1.030 177.584 176.600 -0.077 0.000 0.996 236 E CA 1.154 57.511 56.400 -0.072 0.000 0.832 236 E CB -0.615 29.057 29.700 -0.047 0.000 0.756 236 E HN 0.419 nan 8.360 nan 0.000 0.491 237 N N 1.317 119.956 118.700 -0.102 0.000 2.446 237 N HA -0.031 4.710 4.740 0.002 0.000 0.179 237 N C 0.270 175.723 175.510 -0.095 0.000 1.054 237 N CA 0.314 53.314 53.050 -0.083 0.000 0.905 237 N CB 0.287 38.733 38.487 -0.069 0.000 0.973 237 N HN 0.014 nan 8.380 nan 0.000 0.448 238 V N 1.917 121.729 119.914 -0.170 0.000 2.334 238 V HA 0.219 4.340 4.120 0.002 0.000 0.267 238 V C -0.100 175.964 176.094 -0.051 0.000 1.040 238 V CA -0.493 61.715 62.300 -0.153 0.000 0.866 238 V CB 0.424 32.011 31.823 -0.393 0.000 1.019 238 V HN 0.058 nan 8.190 nan 0.000 0.468 239 K N 4.182 124.591 120.400 0.016 0.000 2.164 239 K HA 0.586 4.907 4.320 0.002 0.000 0.258 239 K C -0.738 175.893 176.600 0.052 0.000 0.951 239 K CA -0.405 55.859 56.287 -0.039 0.000 0.844 239 K CB 1.762 34.107 32.500 -0.259 0.000 1.099 239 K HN 0.492 nan 8.250 nan 0.000 0.435 240 F N 2.787 122.660 119.950 -0.128 0.000 2.421 240 F HA 0.449 4.977 4.527 0.002 0.000 0.337 240 F C -1.176 174.512 175.800 -0.187 0.000 1.105 240 F CA -0.544 57.454 58.000 -0.004 0.000 1.049 240 F CB 0.552 39.609 39.000 0.095 0.000 1.139 240 F HN 0.425 nan 8.300 nan 0.000 0.479 241 Y N 4.964 124.799 120.300 -0.775 0.000 2.509 241 Y HA 0.508 5.059 4.550 0.002 0.000 0.341 241 Y C -1.334 174.012 175.900 -0.922 0.000 1.038 241 Y CA -0.978 56.748 58.100 -0.623 0.000 1.089 241 Y CB 1.664 39.927 38.460 -0.328 0.000 1.241 241 Y HN 0.565 nan 8.280 nan 0.000 0.468 242 Y N 2.057 122.112 120.300 -0.408 0.000 2.307 242 Y HA 0.319 4.870 4.550 0.002 0.000 0.323 242 Y C -0.345 175.496 175.900 -0.097 0.000 1.100 242 Y CA -1.322 56.614 58.100 -0.273 0.000 1.140 242 Y CB 1.070 39.440 38.460 -0.150 0.000 1.159 242 Y HN 0.751 nan 8.280 nan 0.000 0.436 243 D N 4.368 124.398 120.400 -0.616 0.000 2.981 243 D HA -0.175 4.466 4.640 0.002 0.000 0.223 243 D C 1.131 177.334 176.300 -0.162 0.000 1.151 243 D CA 2.387 56.152 54.000 -0.392 0.000 0.827 243 D CB -1.171 39.430 40.800 -0.332 0.000 1.101 243 D HN 1.518 nan 8.370 nan 0.000 0.426 244 G N -0.842 107.887 108.800 -0.118 0.000 2.184 244 G HA2 -0.364 3.598 3.960 0.002 0.000 0.264 244 G HA3 -0.364 3.598 3.960 0.002 0.000 0.264 244 G C 0.295 175.257 174.900 0.104 0.000 0.975 244 G CA 0.856 45.937 45.100 -0.031 0.000 0.642 244 G HN 0.576 nan 8.290 nan 0.000 0.536 245 K N 0.312 120.765 120.400 0.089 0.000 2.138 245 K HA 0.640 4.961 4.320 0.002 0.000 0.263 245 K C 0.482 177.112 176.600 0.051 0.000 0.965 245 K CA -0.951 55.392 56.287 0.092 0.000 0.868 245 K CB 2.655 35.189 32.500 0.057 0.000 1.083 245 K HN 0.030 nan 8.250 nan 0.000 0.443 246 V N 2.998 122.881 119.914 -0.051 0.000 2.843 246 V HA 0.139 4.260 4.120 0.002 0.000 0.305 246 V C 0.052 176.072 176.094 -0.125 0.000 1.065 246 V CA 0.050 62.173 62.300 -0.295 0.000 1.116 246 V CB 0.650 32.301 31.823 -0.287 0.000 0.968 246 V HN 0.792 nan 8.190 nan 0.000 0.487 247 M N 4.280 123.821 119.600 -0.100 0.000 2.277 247 M HA 0.407 4.888 4.480 0.002 0.000 0.282 247 M C -0.853 175.539 176.300 0.154 0.000 1.074 247 M CA -0.531 54.821 55.300 0.086 0.000 0.954 247 M CB 1.561 34.299 32.600 0.229 0.000 1.672 247 M HN 0.643 nan 8.290 nan 0.000 0.471 248 K N 5.179 125.632 120.400 0.087 0.000 2.227 248 K HA 0.535 4.856 4.320 0.002 0.000 0.280 248 K C -1.673 174.977 176.600 0.083 0.000 1.041 248 K CA -0.400 55.932 56.287 0.075 0.000 0.905 248 K CB 0.799 33.318 32.500 0.030 0.000 1.068 248 K HN 0.785 nan 8.250 nan 0.000 0.470 249 L N 3.349 124.621 121.223 0.082 0.000 2.322 249 L HA 0.229 4.570 4.340 0.002 0.000 0.279 249 L C 0.333 177.218 176.870 0.026 0.000 1.036 249 L CA -0.729 54.129 54.840 0.030 0.000 0.807 249 L CB 1.825 43.870 42.059 -0.023 0.000 1.226 249 L HN 0.797 nan 8.230 nan 0.000 0.433 250 S N 1.800 117.498 115.700 -0.003 0.000 2.560 250 S HA 0.129 4.601 4.470 0.002 0.000 0.284 250 S C -1.858 172.749 174.600 0.011 0.000 1.327 250 S CA -0.992 57.207 58.200 -0.001 0.000 1.055 250 S CB 0.772 63.953 63.200 -0.031 0.000 0.868 250 S HN 0.448 nan 8.310 nan 0.000 0.506 251 P HA -0.163 nan 4.420 nan 0.000 0.219 251 P C 1.177 178.439 177.300 -0.063 0.000 1.145 251 P CA 1.364 64.495 63.100 0.053 0.000 0.813 251 P CB 0.112 31.866 31.700 0.090 0.000 0.771 252 K N -0.968 119.398 120.400 -0.057 0.000 2.044 252 K HA 0.072 4.394 4.320 0.002 0.000 0.204 252 K C 2.071 178.631 176.600 -0.067 0.000 1.045 252 K CA 1.128 57.368 56.287 -0.078 0.000 0.951 252 K CB -0.669 31.801 32.500 -0.049 0.000 0.738 252 K HN -0.081 nan 8.250 nan 0.000 0.443 253 A N 0.844 123.663 122.820 -0.001 0.000 1.930 253 A HA -0.176 4.145 4.320 0.002 0.000 0.217 253 A C 1.989 179.703 177.584 0.216 0.000 1.175 253 A CA 1.656 53.806 52.037 0.188 0.000 0.627 253 A CB -0.504 18.518 19.000 0.037 0.000 0.815 253 A HN 0.490 nan 8.150 nan 0.000 0.443 254 E N -0.447 119.766 120.200 0.022 0.000 2.204 254 E HA -0.219 4.133 4.350 0.002 0.000 0.194 254 E C 1.909 178.368 176.600 -0.235 0.000 0.989 254 E CA 1.165 57.558 56.400 -0.012 0.000 0.824 254 E CB -0.053 29.696 29.700 0.082 0.000 0.756 254 E HN 0.784 nan 8.360 nan 0.000 0.477 255 E N -0.416 119.453 120.200 -0.553 0.000 2.107 255 E HA -0.123 4.228 4.350 0.002 0.000 0.191 255 E C 1.920 177.865 176.600 -1.092 0.000 0.982 255 E CA 1.034 56.774 56.400 -1.100 0.000 0.809 255 E CB 0.332 29.392 29.700 -1.065 0.000 0.756 255 E HN 0.133 nan 8.360 nan 0.000 0.459 256 V N 0.863 120.453 119.914 -0.540 0.000 2.667 256 V HA -0.108 4.014 4.120 0.002 0.000 0.252 256 V C 2.302 178.192 176.094 -0.340 0.000 1.065 256 V CA 1.316 63.419 62.300 -0.329 0.000 1.083 256 V CB -0.482 31.298 31.823 -0.073 0.000 0.692 256 V HN 0.344 nan 8.190 nan 0.000 0.468 257 A N 1.587 124.183 122.820 -0.375 0.000 1.898 257 A HA -0.207 4.114 4.320 0.002 0.000 0.216 257 A C 2.525 180.042 177.584 -0.112 0.000 1.181 257 A CA 2.402 54.276 52.037 -0.273 0.000 0.620 257 A CB -1.068 17.931 19.000 -0.002 0.000 0.819 257 A HN 0.616 nan 8.150 nan 0.000 0.442 258 T N -3.022 111.464 114.554 -0.113 0.000 2.881 258 T HA -0.122 4.230 4.350 0.002 0.000 0.270 258 T C 1.433 176.105 174.700 -0.046 0.000 1.068 258 T CA 1.395 63.511 62.100 0.026 0.000 1.131 258 T CB -0.539 68.368 68.868 0.066 0.000 0.871 258 T HN 0.218 nan 8.240 nan 0.000 0.479 259 F N -0.013 119.899 119.950 -0.063 0.000 2.407 259 F HA 0.331 4.859 4.527 0.002 0.000 0.299 259 F C 1.791 177.524 175.800 -0.112 0.000 1.097 259 F CA -1.082 56.873 58.000 -0.074 0.000 1.422 259 F CB -0.927 38.071 39.000 -0.003 0.000 1.067 259 F HN 0.211 nan 8.300 nan 0.000 0.539 260 F N 0.098 119.891 119.950 -0.262 0.000 2.437 260 F HA 0.286 4.814 4.527 0.002 0.000 0.288 260 F C 2.265 177.804 175.800 -0.434 0.000 1.085 260 F CA 0.758 58.408 58.000 -0.583 0.000 1.430 260 F CB -0.433 37.751 39.000 -1.361 0.000 1.120 260 F HN -0.125 nan 8.300 nan 0.000 0.556 261 A N 0.504 123.207 122.820 -0.195 0.000 1.933 261 A HA -0.206 4.115 4.320 0.002 0.000 0.218 261 A C 2.181 179.782 177.584 0.028 0.000 1.175 261 A CA 1.892 53.942 52.037 0.021 0.000 0.628 261 A CB -0.623 18.581 19.000 0.339 0.000 0.814 261 A HN 0.412 nan 8.150 nan 0.000 0.444 262 K N -0.898 119.481 120.400 -0.034 0.000 2.097 262 K HA 0.015 4.336 4.320 0.002 0.000 0.205 262 K C 1.567 178.112 176.600 -0.093 0.000 1.050 262 K CA 1.535 57.780 56.287 -0.071 0.000 0.938 262 K CB -0.195 32.200 32.500 -0.175 0.000 0.718 262 K HN 0.534 nan 8.250 nan 0.000 0.442 263 M N 0.510 120.008 119.600 -0.170 0.000 2.563 263 M HA 0.030 4.512 4.480 0.002 0.000 0.231 263 M C 1.212 177.302 176.300 -0.349 0.000 1.136 263 M CA 0.100 55.272 55.300 -0.214 0.000 1.026 263 M CB 0.156 32.614 32.600 -0.238 0.000 1.597 263 M HN 0.008 nan 8.290 nan 0.000 0.495 264 L N 1.166 122.196 121.223 -0.322 0.000 2.187 264 L HA -0.214 4.127 4.340 0.002 0.000 0.213 264 L C 1.643 178.384 176.870 -0.216 0.000 1.100 264 L CA 1.800 56.463 54.840 -0.296 0.000 0.765 264 L CB -0.426 41.556 42.059 -0.127 0.000 0.904 264 L HN 0.314 nan 8.230 nan 0.000 0.437 265 D N -2.404 117.880 120.400 -0.193 0.000 2.349 265 D HA -0.056 4.585 4.640 0.002 0.000 0.224 265 D C 0.628 176.745 176.300 -0.305 0.000 1.029 265 D CA 0.255 54.135 54.000 -0.201 0.000 0.879 265 D CB 0.118 40.813 40.800 -0.174 0.000 0.906 265 D HN 0.403 nan 8.370 nan 0.000 0.528 266 H N 0.660 119.480 119.070 -0.417 0.000 2.509 266 H HA 0.112 4.670 4.556 0.003 0.000 0.359 266 H C 0.877 175.886 175.328 -0.532 0.000 1.253 266 H CA 0.163 55.859 56.048 -0.587 0.000 1.373 266 H CB 1.800 30.906 29.762 -1.092 0.000 1.555 266 H HN -0.012 nan 8.280 nan 0.000 0.586 267 E N 1.063 121.077 120.200 -0.310 0.000 2.364 267 E HA -0.087 4.265 4.350 0.002 0.000 0.196 267 E C 1.124 177.604 176.600 -0.201 0.000 0.990 267 E CA 0.113 56.392 56.400 -0.202 0.000 0.886 267 E CB 0.181 29.825 29.700 -0.092 0.000 0.866 267 E HN 0.600 nan 8.360 nan 0.000 0.493 268 Y N -0.446 119.722 120.300 -0.219 0.000 2.571 268 Y HA 0.033 4.585 4.550 0.003 0.000 0.294 268 Y C 2.008 177.639 175.900 -0.448 0.000 1.141 268 Y CA 1.092 58.987 58.100 -0.343 0.000 1.308 268 Y CB -1.288 36.888 38.460 -0.474 0.000 1.002 268 Y HN -0.087 nan 8.280 nan 0.000 0.551 269 T N -2.729 111.573 114.554 -0.419 0.000 3.227 269 T HA -0.028 4.323 4.350 0.002 0.000 0.257 269 T C 1.132 175.909 174.700 0.128 0.000 1.162 269 T CA 0.871 62.850 62.100 -0.203 0.000 1.051 269 T CB -0.877 67.666 68.868 -0.542 0.000 0.953 269 T HN 0.584 nan 8.240 nan 0.000 0.535 270 T N -2.516 112.090 114.554 0.086 0.000 3.003 270 T HA 0.316 4.667 4.350 0.002 0.000 0.261 270 T C 0.548 175.348 174.700 0.167 0.000 1.003 270 T CA -0.614 61.568 62.100 0.135 0.000 0.917 270 T CB 0.132 69.041 68.868 0.068 0.000 1.084 270 T HN 0.207 nan 8.240 nan 0.000 0.522 271 K N 1.892 122.410 120.400 0.197 0.000 2.295 271 K HA 0.217 4.538 4.320 0.002 0.000 0.270 271 K C 0.895 177.650 176.600 0.259 0.000 1.011 271 K CA -0.429 55.985 56.287 0.211 0.000 0.953 271 K CB 0.989 33.622 32.500 0.221 0.000 0.956 271 K HN 0.048 nan 8.250 nan 0.000 0.477 272 E N 2.043 122.364 120.200 0.202 0.000 2.058 272 E HA -0.186 4.166 4.350 0.002 0.000 0.194 272 E C 1.886 178.618 176.600 0.220 0.000 0.997 272 E CA 1.455 57.970 56.400 0.192 0.000 0.801 272 E CB -0.017 29.767 29.700 0.141 0.000 0.746 272 E HN 0.545 nan 8.360 nan 0.000 0.450 273 I N 0.090 120.791 120.570 0.219 0.000 2.179 273 I HA -0.260 3.912 4.170 0.002 0.000 0.242 273 I C 2.403 178.683 176.117 0.270 0.000 1.088 273 I CA 0.907 62.336 61.300 0.215 0.000 1.357 273 I CB -0.344 37.769 38.000 0.187 0.000 1.051 273 I HN 0.009 nan 8.210 nan 0.000 0.409 274 F N 1.825 121.898 119.950 0.206 0.000 2.171 274 F HA -0.185 4.343 4.527 0.002 0.000 0.300 274 F C 2.605 178.618 175.800 0.356 0.000 1.090 274 F CA 1.621 59.775 58.000 0.256 0.000 1.293 274 F CB -0.123 39.026 39.000 0.249 0.000 1.013 274 F HN -0.123 nan 8.300 nan 0.000 0.486 275 R N -0.373 120.415 120.500 0.479 0.000 2.161 275 R HA -0.039 4.303 4.340 0.002 0.000 0.213 275 R C 2.213 178.729 176.300 0.360 0.000 1.055 275 R CA 0.743 57.112 56.100 0.449 0.000 0.996 275 R CB -0.195 30.349 30.300 0.407 0.000 0.901 275 R HN 0.217 nan 8.270 nan 0.000 0.456 276 K N 1.269 121.832 120.400 0.272 0.000 1.991 276 K HA -0.084 4.237 4.320 0.002 0.000 0.207 276 K C 1.531 178.251 176.600 0.199 0.000 1.045 276 K CA 1.553 57.976 56.287 0.227 0.000 0.937 276 K CB -0.047 32.554 32.500 0.169 0.000 0.720 276 K HN 0.130 nan 8.250 nan 0.000 0.438 277 N N -0.230 118.557 118.700 0.145 0.000 2.061 277 N HA -0.211 4.530 4.740 0.002 0.000 0.193 277 N C 1.756 177.294 175.510 0.047 0.000 1.030 277 N CA 1.509 54.604 53.050 0.075 0.000 0.856 277 N CB -0.217 38.300 38.487 0.050 0.000 1.023 277 N HN 0.140 nan 8.380 nan 0.000 0.424 278 F N 1.108 121.024 119.950 -0.057 0.000 2.069 278 F HA -0.177 4.351 4.527 0.002 0.000 0.298 278 F C 1.992 177.840 175.800 0.080 0.000 1.113 278 F CA 1.246 59.205 58.000 -0.069 0.000 1.214 278 F CB -0.641 38.267 39.000 -0.153 0.000 0.978 278 F HN -0.027 nan 8.300 nan 0.000 0.474 279 F N 1.348 121.202 119.950 -0.160 0.000 2.216 279 F HA -0.129 4.399 4.527 0.001 0.000 0.300 279 F C 2.421 178.159 175.800 -0.104 0.000 1.085 279 F CA 1.651 59.586 58.000 -0.108 0.000 1.326 279 F CB -0.568 38.505 39.000 0.121 0.000 1.027 279 F HN -0.060 nan 8.300 nan 0.000 0.497 280 K N 0.189 120.509 120.400 -0.133 0.000 2.002 280 K HA -0.182 4.139 4.320 0.002 0.000 0.209 280 K C 1.500 177.956 176.600 -0.239 0.000 1.048 280 K CA 2.049 58.240 56.287 -0.159 0.000 0.930 280 K CB -0.388 32.084 32.500 -0.046 0.000 0.714 280 K HN 0.184 nan 8.250 nan 0.000 0.438 281 D N -0.916 119.356 120.400 -0.212 0.000 2.312 281 D HA -0.139 4.503 4.640 0.002 0.000 0.211 281 D C 1.288 177.465 176.300 -0.205 0.000 0.964 281 D CA 0.464 54.356 54.000 -0.180 0.000 0.877 281 D CB -0.060 40.668 40.800 -0.120 0.000 0.924 281 D HN 0.333 nan 8.370 nan 0.000 0.515 282 W N 1.316 122.230 121.300 -0.643 0.000 2.494 282 W HA 0.145 4.806 4.660 0.001 0.000 0.286 282 W C 1.900 178.088 176.519 -0.552 0.000 1.218 282 W CA 0.358 57.305 57.345 -0.664 0.000 1.313 282 W CB -0.141 28.736 29.460 -0.972 0.000 1.105 282 W HN -0.224 nan 8.180 nan 0.000 0.561 283 R N 0.668 120.769 120.500 -0.666 0.000 2.120 283 R HA -0.147 4.194 4.340 0.002 0.000 0.234 283 R C 2.035 178.101 176.300 -0.390 0.000 1.123 283 R CA 1.454 57.161 56.100 -0.655 0.000 0.975 283 R CB -0.174 29.737 30.300 -0.649 0.000 0.866 283 R HN 0.231 nan 8.270 nan 0.000 0.446 284 K N 0.164 120.394 120.400 -0.283 0.000 2.001 284 K HA -0.151 4.171 4.320 0.002 0.000 0.208 284 K C 1.763 178.264 176.600 -0.165 0.000 1.048 284 K CA 1.243 57.419 56.287 -0.185 0.000 0.932 284 K CB -0.085 32.334 32.500 -0.134 0.000 0.715 284 K HN -0.048 nan 8.250 nan 0.000 0.437 285 E N 0.355 120.464 120.200 -0.152 0.000 2.515 285 E HA 0.007 4.358 4.350 0.002 0.000 0.201 285 E C 0.236 176.746 176.600 -0.150 0.000 1.071 285 E CA 0.599 56.937 56.400 -0.104 0.000 0.880 285 E CB -0.006 29.686 29.700 -0.014 0.000 0.828 285 E HN 0.218 nan 8.360 nan 0.000 0.540 286 M N -0.373 119.077 119.600 -0.250 0.000 2.368 286 M HA 0.174 4.656 4.480 0.002 0.000 0.311 286 M C 0.776 176.961 176.300 -0.192 0.000 1.168 286 M CA -0.458 54.676 55.300 -0.278 0.000 1.044 286 M CB 1.244 33.584 32.600 -0.434 0.000 1.506 286 M HN -0.052 nan 8.290 nan 0.000 0.475 287 T N -2.166 112.288 114.554 -0.166 0.000 2.754 287 T HA 0.207 4.559 4.350 0.002 0.000 0.286 287 T C 0.561 175.185 174.700 -0.127 0.000 0.997 287 T CA -0.510 61.517 62.100 -0.121 0.000 0.982 287 T CB 0.286 69.098 68.868 -0.093 0.000 1.027 287 T HN 0.691 nan 8.240 nan 0.000 0.529 288 N N -0.138 118.504 118.700 -0.097 0.000 2.459 288 N HA -0.006 4.736 4.740 0.002 0.000 0.181 288 N C 1.553 177.010 175.510 -0.088 0.000 1.046 288 N CA 0.528 53.524 53.050 -0.089 0.000 0.904 288 N CB -0.018 38.429 38.487 -0.067 0.000 0.964 288 N HN 0.638 nan 8.380 nan 0.000 0.444 289 E N 0.543 120.691 120.200 -0.086 0.000 2.250 289 E HA 0.008 4.359 4.350 0.002 0.000 0.192 289 E C 1.264 177.801 176.600 -0.107 0.000 0.986 289 E CA 0.599 56.951 56.400 -0.079 0.000 0.849 289 E CB 0.224 29.888 29.700 -0.061 0.000 0.797 289 E HN 0.370 nan 8.360 nan 0.000 0.482 290 E N 0.268 120.384 120.200 -0.141 0.000 2.170 290 E HA -0.018 4.333 4.350 0.002 0.000 0.191 290 E C 1.621 178.072 176.600 -0.247 0.000 0.981 290 E CA 0.439 56.719 56.400 -0.200 0.000 0.830 290 E CB 0.114 29.674 29.700 -0.233 0.000 0.775 290 E HN 0.038 nan 8.360 nan 0.000 0.470 291 K N 0.726 120.996 120.400 -0.216 0.000 2.283 291 K HA -0.061 4.260 4.320 0.002 0.000 0.202 291 K C 1.420 177.935 176.600 -0.141 0.000 1.048 291 K CA 0.653 56.816 56.287 -0.206 0.000 0.948 291 K CB 0.073 32.470 32.500 -0.171 0.000 0.742 291 K HN 0.041 nan 8.250 nan 0.000 0.458 292 N N 0.449 119.077 118.700 -0.120 0.000 2.416 292 N HA 0.011 4.752 4.740 0.002 0.000 0.177 292 N C 1.639 177.102 175.510 -0.079 0.000 1.036 292 N CA 0.751 53.754 53.050 -0.079 0.000 0.901 292 N CB 0.207 38.657 38.487 -0.062 0.000 0.976 292 N HN 0.199 nan 8.380 nan 0.000 0.444 293 I N 0.214 120.701 120.570 -0.139 0.000 2.685 293 I HA 0.093 4.264 4.170 0.002 0.000 0.251 293 I C 0.409 176.318 176.117 -0.347 0.000 1.102 293 I CA 0.291 61.489 61.300 -0.170 0.000 1.442 293 I CB 0.230 38.115 38.000 -0.191 0.000 1.194 293 I HN -0.152 nan 8.210 nan 0.000 0.448 294 I N 2.746 123.020 120.570 -0.494 0.000 2.352 294 I HA -0.032 4.139 4.170 0.002 0.000 0.303 294 I C 1.525 177.637 176.117 -0.008 0.000 1.194 294 I CA 0.044 61.014 61.300 -0.550 0.000 1.518 294 I CB -0.005 37.670 38.000 -0.541 0.000 1.489 294 I HN 0.320 nan 8.210 nan 0.000 0.702 295 T N 1.405 116.025 114.554 0.111 0.000 2.978 295 T HA 0.016 4.367 4.350 0.002 0.000 0.262 295 T C 0.568 175.328 174.700 0.101 0.000 1.063 295 T CA 0.370 62.578 62.100 0.179 0.000 1.140 295 T CB -0.299 68.649 68.868 0.134 0.000 0.886 295 T HN 0.684 nan 8.240 nan 0.000 0.470 296 N N -0.727 117.955 118.700 -0.030 0.000 2.416 296 N HA 0.482 5.223 4.740 0.002 0.000 0.276 296 N C 0.142 175.445 175.510 -0.344 0.000 1.261 296 N CA -0.986 51.745 53.050 -0.532 0.000 0.790 296 N CB 1.420 39.773 38.487 -0.222 0.000 1.554 296 N HN -0.046 nan 8.380 nan 0.000 0.481 297 L N 0.822 121.725 121.223 -0.533 0.000 2.179 297 L HA 0.196 4.537 4.340 0.002 0.000 0.208 297 L C 1.426 178.434 176.870 0.230 0.000 1.096 297 L CA 1.643 56.563 54.840 0.133 0.000 0.779 297 L CB -0.698 41.474 42.059 0.189 0.000 0.922 297 L HN 0.770 nan 8.230 nan 0.000 0.443 298 S N -0.753 114.997 115.700 0.084 0.000 2.442 298 S HA -0.122 4.350 4.470 0.002 0.000 0.236 298 S C 1.688 176.313 174.600 0.042 0.000 1.007 298 S CA 1.001 59.256 58.200 0.092 0.000 0.965 298 S CB -0.333 62.895 63.200 0.046 0.000 0.773 298 S HN 0.443 nan 8.310 nan 0.000 0.504 299 K N 0.281 120.677 120.400 -0.008 0.000 2.410 299 K HA 0.236 4.557 4.320 0.002 0.000 0.200 299 K C -0.608 175.812 176.600 -0.299 0.000 1.023 299 K CA -0.199 55.961 56.287 -0.212 0.000 1.149 299 K CB 0.119 32.380 32.500 -0.397 0.000 0.859 299 K HN 0.315 nan 8.250 nan 0.000 0.514 300 C N 0.726 120.030 119.300 0.007 0.000 2.366 300 C HA 0.331 4.793 4.460 0.002 0.000 0.345 300 C C -0.048 174.805 174.990 -0.227 0.000 1.209 300 C CA -1.074 57.931 59.018 -0.022 0.000 2.050 300 C CB 0.916 28.824 27.740 0.281 0.000 2.359 300 C HN 0.311 nan 8.230 nan 0.000 0.527 301 D N 0.266 120.411 120.400 -0.425 0.000 2.440 301 D HA 0.463 5.104 4.640 0.002 0.000 0.239 301 D C -0.280 175.954 176.300 -0.110 0.000 1.084 301 D CA -0.451 53.429 54.000 -0.200 0.000 0.843 301 D CB 0.452 41.174 40.800 -0.129 0.000 1.097 301 D HN 0.420 nan 8.370 nan 0.000 0.531 302 F N 0.913 121.079 119.950 0.360 0.000 2.695 302 F HA 0.054 4.582 4.527 0.002 0.000 0.303 302 F C 2.503 178.480 175.800 0.296 0.000 1.091 302 F CA 0.107 58.356 58.000 0.414 0.000 1.300 302 F CB -0.102 39.153 39.000 0.426 0.000 1.071 302 F HN 0.355 nan 8.300 nan 0.000 0.578 303 T N -1.879 112.883 114.554 0.347 0.000 2.737 303 T HA -0.337 4.015 4.350 0.002 0.000 0.269 303 T C 1.878 176.707 174.700 0.214 0.000 1.040 303 T CA 1.840 64.077 62.100 0.230 0.000 1.142 303 T CB -0.422 68.518 68.868 0.120 0.000 0.861 303 T HN 0.377 nan 8.240 nan 0.000 0.456 304 Q N 0.144 120.090 119.800 0.242 0.000 2.172 304 Q HA 0.136 4.477 4.340 0.002 0.000 0.200 304 Q C 2.323 178.445 176.000 0.204 0.000 0.964 304 Q CA 0.936 56.866 55.803 0.211 0.000 0.855 304 Q CB -0.268 28.626 28.738 0.259 0.000 0.918 304 Q HN 0.624 nan 8.270 nan 0.000 0.444 305 M N -1.077 118.694 119.600 0.285 0.000 2.193 305 M HA -0.091 4.391 4.480 0.002 0.000 0.265 305 M C 2.399 178.884 176.300 0.308 0.000 1.071 305 M CA 1.241 56.707 55.300 0.277 0.000 1.140 305 M CB -0.197 32.685 32.600 0.469 0.000 1.369 305 M HN 0.150 nan 8.290 nan 0.000 0.423 306 S N 0.127 116.042 115.700 0.358 0.000 2.382 306 S HA -0.202 4.269 4.470 0.002 0.000 0.228 306 S C 1.897 176.631 174.600 0.223 0.000 1.027 306 S CA 1.494 59.886 58.200 0.320 0.000 0.991 306 S CB -0.126 63.213 63.200 0.232 0.000 0.823 306 S HN 0.460 nan 8.310 nan 0.000 0.469 307 Q N -1.125 118.777 119.800 0.170 0.000 2.119 307 Q HA -0.113 4.228 4.340 0.002 0.000 0.201 307 Q C 1.833 177.896 176.000 0.105 0.000 0.972 307 Q CA 1.671 57.546 55.803 0.119 0.000 0.847 307 Q CB -0.249 28.551 28.738 0.105 0.000 0.903 307 Q HN 0.857 nan 8.270 nan 0.000 0.433 308 Y N -0.794 119.466 120.300 -0.066 0.000 2.242 308 Y HA -0.230 4.321 4.550 0.002 0.000 0.291 308 Y C 1.276 177.076 175.900 -0.167 0.000 1.137 308 Y CA 1.198 59.186 58.100 -0.187 0.000 1.181 308 Y CB 0.053 38.286 38.460 -0.379 0.000 0.989 308 Y HN 0.073 nan 8.280 nan 0.000 0.527 309 F N 0.563 120.469 119.950 -0.073 0.000 2.456 309 F HA 0.013 4.541 4.527 0.003 0.000 0.298 309 F C 2.046 177.778 175.800 -0.113 0.000 1.104 309 F CA 1.022 58.926 58.000 -0.160 0.000 1.435 309 F CB -0.345 38.647 39.000 -0.012 0.000 1.078 309 F HN -0.047 nan 8.300 nan 0.000 0.546 310 K N -0.458 120.001 120.400 0.099 0.000 2.365 310 K HA 0.150 4.471 4.320 0.002 0.000 0.197 310 K C 2.076 178.677 176.600 0.002 0.000 1.042 310 K CA 0.705 57.020 56.287 0.046 0.000 0.987 310 K CB -0.022 32.505 32.500 0.045 0.000 0.779 310 K HN 0.174 nan 8.250 nan 0.000 0.484 311 A N 0.727 123.528 122.820 -0.032 0.000 1.984 311 A HA -0.050 4.272 4.320 0.002 0.000 0.214 311 A C 1.961 179.492 177.584 -0.087 0.000 1.173 311 A CA 0.655 52.666 52.037 -0.043 0.000 0.673 311 A CB 0.028 19.020 19.000 -0.012 0.000 0.830 311 A HN 0.087 nan 8.150 nan 0.000 0.453 312 Q N -0.289 119.400 119.800 -0.185 0.000 2.123 312 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 312 Q C 2.030 177.992 176.000 -0.064 0.000 0.966 312 Q CA 1.857 57.558 55.803 -0.171 0.000 0.845 312 Q CB -0.594 27.968 28.738 -0.293 0.000 0.907 312 Q HN 0.641 nan 8.270 nan 0.000 0.439 313 T N 1.367 115.900 114.554 -0.035 0.000 2.821 313 T HA -0.095 4.257 4.350 0.002 0.000 0.267 313 T C 1.556 176.248 174.700 -0.014 0.000 1.046 313 T CA 0.908 63.001 62.100 -0.013 0.000 1.139 313 T CB 0.052 68.919 68.868 -0.002 0.000 0.871 313 T HN 0.204 nan 8.240 nan 0.000 0.454 314 E N 1.062 121.253 120.200 -0.016 0.000 2.152 314 E HA 0.082 4.433 4.350 0.002 0.000 0.192 314 E C 2.393 178.987 176.600 -0.009 0.000 0.983 314 E CA 0.751 57.144 56.400 -0.011 0.000 0.818 314 E CB -0.197 29.498 29.700 -0.008 0.000 0.758 314 E HN 0.493 nan 8.360 nan 0.000 0.467 315 A N 0.770 123.582 122.820 -0.014 0.000 2.119 315 A HA -0.039 4.282 4.320 0.002 0.000 0.216 315 A C 2.018 179.600 177.584 -0.003 0.000 1.152 315 A CA 0.458 52.492 52.037 -0.007 0.000 0.708 315 A CB -0.135 18.860 19.000 -0.009 0.000 0.805 315 A HN 0.026 nan 8.150 nan 0.000 0.460 316 R N -0.065 120.431 120.500 -0.006 0.000 2.200 316 R HA -0.042 4.299 4.340 0.002 0.000 0.208 316 R C 1.963 178.264 176.300 0.002 0.000 1.033 316 R CA 1.282 57.382 56.100 -0.000 0.000 1.000 316 R CB -0.070 30.230 30.300 -0.001 0.000 0.906 316 R HN 0.729 nan 8.270 nan 0.000 0.462 317 K N -0.081 120.318 120.400 -0.000 0.000 2.365 317 K HA -0.008 4.313 4.320 0.002 0.000 0.197 317 K C 1.275 177.877 176.600 0.003 0.000 1.042 317 K CA 0.805 57.092 56.287 0.001 0.000 0.987 317 K CB 0.354 32.853 32.500 -0.002 0.000 0.779 317 K HN -0.061 nan 8.250 nan 0.000 0.484 318 Q N 0.549 120.351 119.800 0.003 0.000 2.246 318 Q HA 0.204 4.546 4.340 0.002 0.000 0.202 318 Q C 0.096 176.100 176.000 0.007 0.000 0.883 318 Q CA 0.033 55.839 55.803 0.005 0.000 0.952 318 Q CB 0.325 29.066 28.738 0.005 0.000 1.078 318 Q HN 0.428 nan 8.270 nan 0.000 0.493 319 M N 1.784 121.389 119.600 0.008 0.000 2.245 319 M HA 0.001 4.482 4.480 0.002 0.000 0.344 319 M C 0.501 176.808 176.300 0.011 0.000 1.170 319 M CA 0.164 55.471 55.300 0.011 0.000 1.135 319 M CB 0.674 33.281 32.600 0.012 0.000 1.574 319 M HN 0.051 nan 8.290 nan 0.000 0.452 320 S N 3.276 118.984 115.700 0.013 0.000 2.584 320 S HA 0.096 4.568 4.470 0.002 0.000 0.270 320 S C 0.850 175.458 174.600 0.014 0.000 1.346 320 S CA -0.601 57.607 58.200 0.013 0.000 1.018 320 S CB 1.150 64.358 63.200 0.013 0.000 0.899 320 S HN 0.869 nan 8.310 nan 0.000 0.542 321 K N 0.818 121.226 120.400 0.013 0.000 2.152 321 K HA -0.174 4.147 4.320 0.002 0.000 0.206 321 K C 1.510 178.120 176.600 0.016 0.000 1.048 321 K CA 1.826 58.122 56.287 0.015 0.000 0.933 321 K CB -0.258 32.250 32.500 0.014 0.000 0.721 321 K HN 0.767 nan 8.250 nan 0.000 0.447 322 E N 0.343 120.553 120.200 0.016 0.000 2.152 322 E HA -0.119 4.232 4.350 0.002 0.000 0.192 322 E C 1.864 178.476 176.600 0.019 0.000 0.983 322 E CA 0.792 57.202 56.400 0.017 0.000 0.818 322 E CB 0.113 29.823 29.700 0.016 0.000 0.758 322 E HN 0.234 nan 8.360 nan 0.000 0.467 323 E N 0.469 120.681 120.200 0.019 0.000 2.060 323 E HA -0.046 4.305 4.350 0.002 0.000 0.189 323 E C 1.783 178.396 176.600 0.022 0.000 0.974 323 E CA 0.592 57.004 56.400 0.020 0.000 0.808 323 E CB 0.120 29.831 29.700 0.019 0.000 0.768 323 E HN 0.055 nan 8.360 nan 0.000 0.453 324 K N 0.787 121.200 120.400 0.020 0.000 2.103 324 K HA -0.137 4.184 4.320 0.002 0.000 0.207 324 K C 2.148 178.763 176.600 0.025 0.000 1.048 324 K CA 0.477 56.776 56.287 0.021 0.000 0.930 324 K CB -0.396 32.115 32.500 0.019 0.000 0.716 324 K HN 0.092 nan 8.250 nan 0.000 0.444 325 L N 1.421 122.659 121.223 0.024 0.000 2.291 325 L HA -0.055 4.286 4.340 0.002 0.000 0.214 325 L C 2.127 179.015 176.870 0.030 0.000 1.120 325 L CA 1.577 56.433 54.840 0.027 0.000 0.799 325 L CB -0.153 41.921 42.059 0.024 0.000 0.925 325 L HN -0.002 nan 8.230 nan 0.000 0.446 326 K N -0.796 119.621 120.400 0.029 0.000 2.167 326 K HA 0.005 4.327 4.320 0.002 0.000 0.203 326 K C 1.962 178.584 176.600 0.036 0.000 1.052 326 K CA 1.006 57.312 56.287 0.032 0.000 0.956 326 K CB 0.037 32.554 32.500 0.029 0.000 0.735 326 K HN 0.346 nan 8.250 nan 0.000 0.451 327 I N 0.588 121.179 120.570 0.035 0.000 2.406 327 I HA -0.181 3.990 4.170 0.002 0.000 0.249 327 I C 2.158 178.302 176.117 0.044 0.000 1.122 327 I CA 0.759 62.082 61.300 0.038 0.000 1.431 327 I CB -0.057 37.963 38.000 0.032 0.000 1.087 327 I HN -0.022 nan 8.210 nan 0.000 0.424 328 K N 0.741 121.166 120.400 0.041 0.000 2.362 328 K HA -0.164 4.157 4.320 0.002 0.000 0.200 328 K C 1.809 178.441 176.600 0.054 0.000 1.046 328 K CA 1.092 57.407 56.287 0.046 0.000 0.952 328 K CB 0.065 32.588 32.500 0.039 0.000 0.753 328 K HN 0.390 nan 8.250 nan 0.000 0.466 329 E N 0.369 120.599 120.200 0.051 0.000 2.216 329 E HA -0.043 4.308 4.350 0.002 0.000 0.192 329 E C 1.129 177.767 176.600 0.064 0.000 0.973 329 E CA 0.271 56.703 56.400 0.055 0.000 0.851 329 E CB 0.464 30.191 29.700 0.045 0.000 0.804 329 E HN 0.159 nan 8.360 nan 0.000 0.477 330 E N 0.290 120.529 120.200 0.064 0.000 2.481 330 E HA -0.053 4.298 4.350 0.002 0.000 0.195 330 E C 1.067 177.721 176.600 0.091 0.000 1.047 330 E CA 0.160 56.604 56.400 0.073 0.000 0.867 330 E CB 0.194 29.932 29.700 0.063 0.000 0.858 330 E HN 0.129 nan 8.360 nan 0.000 0.513 331 N N 1.134 119.888 118.700 0.090 0.000 2.402 331 N HA -0.044 4.698 4.740 0.002 0.000 0.174 331 N C 1.308 176.899 175.510 0.135 0.000 1.027 331 N CA 0.552 53.667 53.050 0.108 0.000 0.891 331 N CB 0.367 38.904 38.487 0.084 0.000 1.016 331 N HN 0.106 nan 8.380 nan 0.000 0.439 332 E N -0.106 120.162 120.200 0.114 0.000 2.435 332 E HA -0.082 4.270 4.350 0.002 0.000 0.195 332 E C 1.356 178.031 176.600 0.124 0.000 1.029 332 E CA 0.465 56.937 56.400 0.120 0.000 0.865 332 E CB 0.223 29.981 29.700 0.096 0.000 0.833 332 E HN 0.484 nan 8.360 nan 0.000 0.510 333 K N 0.190 120.662 120.400 0.119 0.000 2.284 333 K HA -0.004 4.317 4.320 0.002 0.000 0.198 333 K C 1.947 178.639 176.600 0.153 0.000 1.048 333 K CA 0.244 56.599 56.287 0.115 0.000 0.987 333 K CB 0.023 32.581 32.500 0.096 0.000 0.800 333 K HN -0.028 nan 8.250 nan 0.000 0.486 334 L N 1.334 122.671 121.223 0.192 0.000 2.093 334 L HA -0.011 4.331 4.340 0.002 0.000 0.208 334 L C 2.028 179.019 176.870 0.202 0.000 1.085 334 L CA 1.077 56.083 54.840 0.277 0.000 0.755 334 L CB -0.214 42.011 42.059 0.278 0.000 0.904 334 L HN 0.353 nan 8.230 nan 0.000 0.435 335 L N -0.922 120.399 121.223 0.164 0.000 2.291 335 L HA -0.108 4.234 4.340 0.002 0.000 0.214 335 L C 1.905 178.821 176.870 0.076 0.000 1.120 335 L CA 1.434 56.297 54.840 0.039 0.000 0.799 335 L CB -0.597 41.571 42.059 0.182 0.000 0.925 335 L HN 0.323 nan 8.230 nan 0.000 0.446 336 K N -0.355 120.135 120.400 0.151 0.000 2.356 336 K HA -0.032 4.289 4.320 0.002 0.000 0.195 336 K C 1.602 178.252 176.600 0.083 0.000 1.037 336 K CA 0.347 56.744 56.287 0.183 0.000 1.014 336 K CB 0.598 33.152 32.500 0.090 0.000 0.815 336 K HN 0.218 nan 8.250 nan 0.000 0.507 337 E N -0.765 119.445 120.200 0.017 0.000 2.201 337 E HA 0.050 4.402 4.350 0.002 0.000 0.193 337 E C 0.745 177.116 176.600 -0.382 0.000 0.957 337 E CA 0.836 57.140 56.400 -0.161 0.000 0.858 337 E CB 0.241 29.849 29.700 -0.154 0.000 0.816 337 E HN 0.217 nan 8.360 nan 0.000 0.475 338 Y N -2.108 118.086 120.300 -0.177 0.000 2.430 338 Y HA 0.363 4.914 4.550 0.002 0.000 0.248 338 Y C 1.862 177.319 175.900 -0.738 0.000 1.108 338 Y CA 0.209 58.132 58.100 -0.295 0.000 1.264 338 Y CB 0.735 39.106 38.460 -0.149 0.000 1.172 338 Y HN 0.102 nan 8.280 nan 0.000 0.520 339 G N -0.209 108.089 108.800 -0.838 0.000 2.511 339 G HA2 -0.020 3.942 3.960 0.002 0.000 0.217 339 G HA3 -0.020 3.942 3.960 0.002 0.000 0.217 339 G C 0.020 174.465 174.900 -0.758 0.000 1.133 339 G CA 0.458 44.898 45.100 -1.099 0.000 0.792 339 G HN 0.104 nan 8.290 nan 0.000 0.539 340 F N -0.630 119.204 119.950 -0.193 0.000 2.556 340 F HA 0.611 5.140 4.527 0.003 0.000 0.327 340 F C 0.410 176.178 175.800 -0.054 0.000 1.059 340 F CA -1.528 56.424 58.000 -0.080 0.000 0.953 340 F CB 1.627 40.596 39.000 -0.052 0.000 1.227 340 F HN 0.079 nan 8.300 nan 0.000 0.478 341 C N 2.275 121.671 119.300 0.161 0.000 3.080 341 C HA 0.811 5.272 4.460 0.002 0.000 0.307 341 C C -1.214 173.841 174.990 0.107 0.000 1.311 341 C CA -0.920 58.157 59.018 0.098 0.000 1.533 341 C CB 1.225 28.975 27.740 0.017 0.000 1.970 341 C HN 0.626 nan 8.230 nan 0.000 0.467 342 I N 3.190 123.818 120.570 0.097 0.000 2.336 342 I HA 0.454 4.625 4.170 0.002 0.000 0.292 342 I C -0.036 176.160 176.117 0.131 0.000 0.991 342 I CA -0.213 61.175 61.300 0.147 0.000 1.227 342 I CB 1.188 39.349 38.000 0.268 0.000 1.366 342 I HN 0.895 nan 8.210 nan 0.000 0.466 343 M N 6.304 125.983 119.600 0.131 0.000 2.060 343 M HA 0.280 4.762 4.480 0.002 0.000 0.275 343 M C -1.501 174.910 176.300 0.186 0.000 0.919 343 M CA -0.158 55.209 55.300 0.112 0.000 0.970 343 M CB 0.446 33.051 32.600 0.008 0.000 1.670 343 M HN 0.496 nan 8.290 nan 0.000 0.440 344 D N 3.943 124.503 120.400 0.268 0.000 3.620 344 D HA -0.191 4.451 4.640 0.002 0.000 0.237 344 D C 0.066 176.371 176.300 0.008 0.000 1.111 344 D CA 1.734 55.855 54.000 0.202 0.000 1.070 344 D CB -0.988 39.998 40.800 0.310 0.000 0.891 344 D HN 1.096 nan 8.370 nan 0.000 0.412 345 N N -0.641 117.967 118.700 -0.154 0.000 2.857 345 N HA -0.276 4.466 4.740 0.002 0.000 0.242 345 N C -0.087 174.991 175.510 -0.719 0.000 0.983 345 N CA 1.786 54.594 53.050 -0.403 0.000 0.934 345 N CB -0.478 37.762 38.487 -0.411 0.000 1.115 345 N HN 0.658 nan 8.380 nan 0.000 0.593 346 H N -0.747 118.153 119.070 -0.283 0.000 2.980 346 H HA 0.353 4.910 4.556 0.002 0.000 0.367 346 H C -0.614 174.657 175.328 -0.094 0.000 1.206 346 H CA -0.752 55.119 56.048 -0.296 0.000 1.126 346 H CB 1.483 30.872 29.762 -0.621 0.000 1.838 346 H HN -0.052 nan 8.280 nan 0.000 0.552 347 K N 1.971 122.434 120.400 0.105 0.000 2.227 347 K HA 0.181 4.502 4.320 0.002 0.000 0.280 347 K C -0.708 176.032 176.600 0.233 0.000 1.041 347 K CA -0.365 56.001 56.287 0.132 0.000 0.905 347 K CB 0.731 33.262 32.500 0.053 0.000 1.068 347 K HN 0.499 nan 8.250 nan 0.000 0.470 348 E N 3.350 123.698 120.200 0.247 0.000 2.238 348 E HA 0.200 4.552 4.350 0.002 0.000 0.267 348 E C -0.804 175.934 176.600 0.229 0.000 0.887 348 E CA -0.853 55.695 56.400 0.246 0.000 0.769 348 E CB 2.328 32.128 29.700 0.166 0.000 1.187 348 E HN 0.511 nan 8.360 nan 0.000 0.416 349 R N 2.135 122.729 120.500 0.156 0.000 2.539 349 R HA 0.334 4.675 4.340 0.002 0.000 0.275 349 R C -0.024 176.203 176.300 -0.122 0.000 1.077 349 R CA -0.260 55.749 56.100 -0.153 0.000 1.097 349 R CB 0.506 30.678 30.300 -0.213 0.000 1.018 349 R HN 0.462 nan 8.270 nan 0.000 0.483 350 I N 3.099 123.555 120.570 -0.190 0.000 2.499 350 I HA 0.139 4.311 4.170 0.002 0.000 0.296 350 I C 1.169 177.295 176.117 0.014 0.000 0.992 350 I CA -0.218 61.051 61.300 -0.051 0.000 1.297 350 I CB 1.838 39.837 38.000 -0.002 0.000 1.410 350 I HN 0.829 nan 8.210 nan 0.000 0.507 351 A N 4.672 127.510 122.820 0.030 0.000 1.840 351 A HA -0.082 4.239 4.320 0.002 0.000 0.214 351 A C 0.921 178.529 177.584 0.040 0.000 1.198 351 A CA 1.453 53.505 52.037 0.025 0.000 0.608 351 A CB -0.230 18.774 19.000 0.005 0.000 0.839 351 A HN 0.849 nan 8.150 nan 0.000 0.443 352 N N -0.331 118.398 118.700 0.049 0.000 2.703 352 N HA 0.155 4.897 4.740 0.002 0.000 0.283 352 N C 0.140 175.633 175.510 -0.029 0.000 1.851 352 N CA -0.197 52.832 53.050 -0.034 0.000 0.826 352 N CB -0.672 37.797 38.487 -0.030 0.000 1.239 352 N HN 0.399 nan 8.380 nan 0.000 0.495 353 F N 0.042 119.979 119.950 -0.021 0.000 2.346 353 F HA 0.080 4.608 4.527 0.002 0.000 0.301 353 F C 0.351 176.112 175.800 -0.066 0.000 1.070 353 F CA 0.213 58.201 58.000 -0.019 0.000 1.407 353 F CB -0.235 38.773 39.000 0.013 0.000 1.072 353 F HN -0.133 nan 8.300 nan 0.000 0.543 354 K N 1.870 121.971 120.400 -0.498 0.000 2.205 354 K HA 0.448 4.769 4.320 0.002 0.000 0.279 354 K C -0.279 176.187 176.600 -0.223 0.000 1.027 354 K CA -0.539 55.513 56.287 -0.392 0.000 0.932 354 K CB 1.843 34.067 32.500 -0.460 0.000 1.032 354 K HN 0.150 nan 8.250 nan 0.000 0.466 355 I N 3.318 123.735 120.570 -0.256 0.000 2.396 355 I HA -0.000 4.171 4.170 0.002 0.000 0.292 355 I C 0.806 176.850 176.117 -0.122 0.000 0.999 355 I CA -0.575 60.578 61.300 -0.245 0.000 1.310 355 I CB 1.014 38.691 38.000 -0.539 0.000 1.404 355 I HN 0.529 nan 8.210 nan 0.000 0.496 356 E N 7.288 127.484 120.200 -0.006 0.000 2.694 356 E HA 0.024 4.375 4.350 0.002 0.000 0.250 356 E C -2.288 174.294 176.600 -0.030 0.000 0.963 356 E CA -1.191 55.213 56.400 0.006 0.000 0.949 356 E CB -0.494 29.258 29.700 0.087 0.000 0.911 356 E HN 0.299 nan 8.360 nan 0.000 0.500 357 P HA 0.148 nan 4.420 nan 0.000 0.275 357 P C -2.285 174.947 177.300 -0.113 0.000 1.228 357 P CA -1.377 61.692 63.100 -0.052 0.000 0.786 357 P CB 0.056 31.729 31.700 -0.045 0.000 0.927 358 P HA 0.264 nan 4.420 nan 0.000 0.271 358 P C 0.103 176.948 177.300 -0.758 0.000 1.216 358 P CA 0.434 63.399 63.100 -0.225 0.000 0.776 358 P CB 0.776 32.469 31.700 -0.012 0.000 0.881 359 G N 1.399 109.767 108.800 -0.720 0.000 2.578 359 G HA2 0.507 4.468 3.960 0.002 0.000 0.302 359 G HA3 0.507 4.468 3.960 0.002 0.000 0.302 359 G C -1.779 172.911 174.900 -0.349 0.000 1.243 359 G CA -0.802 43.713 45.100 -0.974 0.000 0.843 359 G HN 0.427 nan 8.290 nan 0.000 0.486 360 L N 0.537 121.667 121.223 -0.154 0.000 2.329 360 L HA 0.551 4.892 4.340 0.002 0.000 0.279 360 L C -0.676 176.236 176.870 0.071 0.000 1.014 360 L CA -0.694 54.171 54.840 0.042 0.000 0.814 360 L CB 2.064 44.214 42.059 0.152 0.000 1.257 360 L HN 0.484 nan 8.230 nan 0.000 0.424 361 F N 2.977 122.884 119.950 -0.071 0.000 2.429 361 F HA 0.268 4.796 4.527 0.002 0.000 0.348 361 F C 1.142 176.901 175.800 -0.070 0.000 1.109 361 F CA 0.358 58.297 58.000 -0.102 0.000 1.232 361 F CB 0.708 39.636 39.000 -0.120 0.000 1.157 361 F HN 0.488 nan 8.300 nan 0.000 0.564 362 R N 3.025 123.156 120.500 -0.614 0.000 2.562 362 R HA 0.274 4.615 4.340 0.002 0.000 0.191 362 R C 0.880 176.766 176.300 -0.689 0.000 0.835 362 R CA 0.924 56.732 56.100 -0.487 0.000 1.036 362 R CB -0.002 29.865 30.300 -0.721 0.000 1.437 362 R HN 0.989 nan 8.270 nan 0.000 0.654 363 G N 2.007 110.104 108.800 -1.171 0.000 2.569 363 G HA2 -0.318 3.643 3.960 0.002 0.000 0.259 363 G HA3 -0.318 3.643 3.960 0.002 0.000 0.259 363 G C -0.771 173.883 174.900 -0.410 0.000 1.263 363 G CA 0.102 44.638 45.100 -0.940 0.000 0.928 363 G HN 0.376 nan 8.290 nan 0.000 0.572 364 R N -0.022 120.373 120.500 -0.176 0.000 2.561 364 R HA 0.577 4.919 4.340 0.002 0.000 0.297 364 R C 0.748 177.068 176.300 0.033 0.000 0.969 364 R CA 0.398 56.455 56.100 -0.071 0.000 0.879 364 R CB 1.352 31.621 30.300 -0.050 0.000 1.178 364 R HN 2.420 nan 8.270 nan 0.000 0.445 365 G N 2.476 111.285 108.800 0.015 0.000 2.525 365 G HA2 -0.351 3.611 3.960 0.002 0.000 0.248 365 G HA3 -0.351 3.611 3.960 0.002 0.000 0.248 365 G C -0.440 174.508 174.900 0.081 0.000 1.238 365 G CA -0.192 44.938 45.100 0.049 0.000 0.926 365 G HN 0.684 nan 8.290 nan 0.000 0.574 366 N N 0.643 119.396 118.700 0.088 0.000 2.605 366 N HA 0.405 5.146 4.740 0.002 0.000 0.258 366 N C -0.160 175.413 175.510 0.106 0.000 1.156 366 N CA -0.067 53.039 53.050 0.094 0.000 1.008 366 N CB -0.097 38.433 38.487 0.072 0.000 1.354 366 N HN 0.678 nan 8.380 nan 0.000 0.509 367 H N 2.329 121.449 119.070 0.083 0.000 2.489 367 H HA 0.278 4.837 4.556 0.005 0.000 0.322 367 H C -1.765 173.636 175.328 0.122 0.000 1.091 367 H CA -2.048 54.072 56.048 0.119 0.000 1.291 367 H CB 1.658 31.525 29.762 0.175 0.000 1.436 367 H HN 0.403 nan 8.280 nan 0.000 0.480 368 P HA -0.007 nan 4.420 nan 0.000 0.227 368 P C 0.153 177.521 177.300 0.114 0.000 1.161 368 P CA 1.079 64.187 63.100 0.012 0.000 0.788 368 P CB 0.398 32.056 31.700 -0.070 0.000 0.822 369 K N -0.476 120.086 120.400 0.270 0.000 2.372 369 K HA 0.209 4.530 4.320 0.002 0.000 0.200 369 K C 0.658 177.443 176.600 0.309 0.000 1.022 369 K CA -0.173 56.257 56.287 0.238 0.000 1.125 369 K CB -0.227 32.337 32.500 0.108 0.000 0.855 369 K HN 0.272 nan 8.250 nan 0.000 0.524 370 M N -0.892 118.960 119.600 0.419 0.000 2.269 370 M HA 0.192 4.673 4.480 0.002 0.000 0.350 370 M C 0.769 177.150 176.300 0.136 0.000 1.429 370 M CA 1.125 56.640 55.300 0.357 0.000 1.063 370 M CB 0.425 33.228 32.600 0.339 0.000 1.841 370 M HN 0.242 nan 8.290 nan 0.000 0.455 371 G N 2.754 111.490 108.800 -0.106 0.000 2.238 371 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 371 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 371 G C 0.084 174.869 174.900 -0.191 0.000 0.996 371 G CA -0.177 44.522 45.100 -0.669 0.000 0.632 371 G HN 0.700 nan 8.290 nan 0.000 0.503 372 M N 0.966 120.552 119.600 -0.025 0.000 2.248 372 M HA 0.456 4.938 4.480 0.002 0.000 0.337 372 M C 0.520 176.839 176.300 0.032 0.000 1.121 372 M CA -0.446 54.852 55.300 -0.004 0.000 1.155 372 M CB 0.977 33.554 32.600 -0.038 0.000 1.514 372 M HN 0.248 nan 8.290 nan 0.000 0.452 373 L N 4.292 125.532 121.223 0.028 0.000 2.360 373 L HA 0.175 4.516 4.340 0.002 0.000 0.276 373 L C -0.442 176.440 176.870 0.021 0.000 1.121 373 L CA 0.412 55.286 54.840 0.058 0.000 0.845 373 L CB 0.176 42.277 42.059 0.071 0.000 1.143 373 L HN 0.456 nan 8.230 nan 0.000 0.452 374 K N 6.215 126.621 120.400 0.010 0.000 2.273 374 K HA 0.260 4.582 4.320 0.002 0.000 0.287 374 K C -0.361 176.242 176.600 0.005 0.000 1.089 374 K CA -0.415 55.872 56.287 0.001 0.000 0.909 374 K CB 0.464 32.963 32.500 -0.001 0.000 1.123 374 K HN 0.622 nan 8.250 nan 0.000 0.473 375 R N 1.826 122.337 120.500 0.018 0.000 2.539 375 R HA 0.175 4.517 4.340 0.002 0.000 0.275 375 R C 0.116 176.432 176.300 0.027 0.000 1.077 375 R CA -0.818 55.301 56.100 0.030 0.000 1.097 375 R CB 0.579 30.892 30.300 0.023 0.000 1.018 375 R HN 0.425 nan 8.270 nan 0.000 0.483 376 R N 2.517 123.036 120.500 0.032 0.000 2.502 376 R HA -0.012 4.329 4.340 0.002 0.000 0.292 376 R C -0.293 176.003 176.300 -0.007 0.000 0.998 376 R CA -0.184 55.928 56.100 0.019 0.000 1.056 376 R CB 0.406 30.726 30.300 0.034 0.000 0.939 376 R HN 0.546 nan 8.270 nan 0.000 0.411 377 I N 6.492 127.040 120.570 -0.035 0.000 2.363 377 I HA 0.065 4.237 4.170 0.002 0.000 0.292 377 I C 0.457 176.563 176.117 -0.018 0.000 1.075 377 I CA 0.091 61.343 61.300 -0.081 0.000 1.333 377 I CB 0.470 38.265 38.000 -0.342 0.000 1.415 377 I HN 0.603 nan 8.210 nan 0.000 0.502 378 M N 9.042 128.613 119.600 -0.048 0.000 2.283 378 M HA 0.324 4.805 4.480 0.002 0.000 0.314 378 M C -1.279 174.988 176.300 -0.056 0.000 1.153 378 M CA -2.572 52.636 55.300 -0.154 0.000 1.084 378 M CB 0.237 32.794 32.600 -0.071 0.000 1.468 378 M HN 0.095 nan 8.290 nan 0.000 0.474 379 P HA -0.123 nan 4.420 nan 0.000 0.219 379 P C 0.452 177.922 177.300 0.283 0.000 1.146 379 P CA 1.238 64.423 63.100 0.142 0.000 0.808 379 P CB 0.244 31.785 31.700 -0.266 0.000 0.779 380 E N -1.005 119.281 120.200 0.143 0.000 2.511 380 E HA -0.081 4.271 4.350 0.002 0.000 0.196 380 E C 0.571 177.262 176.600 0.152 0.000 1.066 380 E CA 0.673 57.163 56.400 0.149 0.000 0.871 380 E CB -0.519 29.234 29.700 0.089 0.000 0.863 380 E HN 0.330 nan 8.360 nan 0.000 0.520 381 D N -0.804 119.694 120.400 0.163 0.000 2.407 381 D HA 0.057 4.698 4.640 0.002 0.000 0.208 381 D C -0.039 176.382 176.300 0.202 0.000 1.083 381 D CA -0.049 54.040 54.000 0.147 0.000 0.844 381 D CB 0.623 41.481 40.800 0.096 0.000 0.967 381 D HN 0.055 nan 8.370 nan 0.000 0.506 382 I N 1.884 122.611 120.570 0.261 0.000 2.342 382 I HA 0.247 4.419 4.170 0.002 0.000 0.291 382 I C 0.266 176.519 176.117 0.226 0.000 1.010 382 I CA -0.639 60.821 61.300 0.267 0.000 1.308 382 I CB 0.774 38.976 38.000 0.336 0.000 1.400 382 I HN -0.182 nan 8.210 nan 0.000 0.488 383 I N 6.643 127.317 120.570 0.173 0.000 2.321 383 I HA 0.322 4.493 4.170 0.002 0.000 0.291 383 I C 0.107 176.337 176.117 0.190 0.000 0.998 383 I CA -0.470 60.937 61.300 0.178 0.000 1.227 383 I CB 1.342 39.460 38.000 0.196 0.000 1.368 383 I HN 0.240 nan 8.210 nan 0.000 0.466 384 I N 5.334 125.932 120.570 0.048 0.000 2.488 384 I HA 0.297 4.468 4.170 0.002 0.000 0.299 384 I C -0.162 176.015 176.117 0.100 0.000 0.984 384 I CA -0.330 60.957 61.300 -0.022 0.000 1.250 384 I CB 1.450 39.222 38.000 -0.380 0.000 1.389 384 I HN 0.552 nan 8.210 nan 0.000 0.488 385 N N 4.845 123.622 118.700 0.129 0.000 2.461 385 N HA 0.604 5.346 4.740 0.002 0.000 0.284 385 N C -1.159 174.375 175.510 0.039 0.000 1.049 385 N CA -0.236 52.800 53.050 -0.025 0.000 0.889 385 N CB 1.308 39.562 38.487 -0.388 0.000 1.365 385 N HN 0.793 nan 8.380 nan 0.000 0.499 386 C N 0.594 119.914 119.300 0.034 0.000 3.320 386 C HA 0.820 5.282 4.460 0.002 0.000 0.335 386 C C 0.162 175.173 174.990 0.034 0.000 1.430 386 C CA -1.050 57.887 59.018 -0.135 0.000 1.271 386 C CB 0.663 28.294 27.740 -0.183 0.000 1.609 386 C HN 0.648 nan 8.230 nan 0.000 0.457 387 S N 0.510 116.096 115.700 -0.190 0.000 2.645 387 S HA 0.391 4.862 4.470 0.002 0.000 0.266 387 S C 0.615 175.057 174.600 -0.264 0.000 1.258 387 S CA -0.525 57.657 58.200 -0.031 0.000 0.990 387 S CB 0.727 63.926 63.200 -0.001 0.000 0.967 387 S HN 0.870 nan 8.310 nan 0.000 0.556 388 K N 0.766 120.961 120.400 -0.342 0.000 2.097 388 K HA -0.086 4.235 4.320 0.002 0.000 0.205 388 K C 1.090 177.596 176.600 -0.157 0.000 1.050 388 K CA 1.553 57.595 56.287 -0.407 0.000 0.938 388 K CB -0.312 32.016 32.500 -0.287 0.000 0.718 388 K HN 0.754 nan 8.250 nan 0.000 0.442 389 D N 0.560 120.931 120.400 -0.049 0.000 2.349 389 D HA 0.021 4.663 4.640 0.002 0.000 0.224 389 D C 0.390 176.753 176.300 0.106 0.000 1.029 389 D CA 0.097 54.137 54.000 0.065 0.000 0.879 389 D CB 0.159 41.061 40.800 0.171 0.000 0.906 389 D HN 0.057 nan 8.370 nan 0.000 0.528 390 A N 0.922 123.698 122.820 -0.073 0.000 2.282 390 A HA 0.337 4.659 4.320 0.002 0.000 0.319 390 A C 0.136 177.671 177.584 -0.081 0.000 1.121 390 A CA -0.755 51.188 52.037 -0.156 0.000 0.836 390 A CB 1.140 19.824 19.000 -0.526 0.000 1.146 390 A HN 0.017 nan 8.150 nan 0.000 0.494 391 K N 2.012 122.382 120.400 -0.050 0.000 2.315 391 K HA 0.347 4.668 4.320 0.002 0.000 0.291 391 K C -0.734 175.826 176.600 -0.067 0.000 1.074 391 K CA -0.279 55.991 56.287 -0.028 0.000 0.936 391 K CB -0.022 32.477 32.500 -0.002 0.000 1.049 391 K HN 0.432 nan 8.250 nan 0.000 0.471 392 V N 7.854 127.753 119.914 -0.026 0.000 2.540 392 V HA 0.022 4.143 4.120 0.002 0.000 0.297 392 V C -1.507 174.618 176.094 0.051 0.000 1.024 392 V CA -1.066 61.234 62.300 -0.001 0.000 1.105 392 V CB 0.244 32.121 31.823 0.089 0.000 0.938 392 V HN 0.864 nan 8.190 nan 0.000 0.482 393 P HA 0.114 nan 4.420 nan 0.000 0.269 393 P C -0.515 177.042 177.300 0.430 0.000 1.215 393 P CA -0.219 62.997 63.100 0.194 0.000 0.780 393 P CB 0.571 32.358 31.700 0.146 0.000 0.898 394 S N 2.033 117.925 115.700 0.320 0.000 2.438 394 S HA 0.461 4.933 4.470 0.002 0.000 0.293 394 S C -2.040 172.632 174.600 0.120 0.000 1.141 394 S CA -1.397 56.922 58.200 0.198 0.000 1.080 394 S CB 0.333 63.599 63.200 0.109 0.000 0.978 394 S HN 0.343 nan 8.310 nan 0.000 0.479 395 P HA 0.338 nan 4.420 nan 0.000 0.272 395 P C -2.733 174.376 177.300 -0.318 0.000 1.230 395 P CA -1.497 61.126 63.100 -0.795 0.000 0.788 395 P CB -0.848 30.047 31.700 -1.341 0.000 0.949 396 P HA 0.099 nan 4.420 nan 0.000 0.264 396 P C -2.238 175.031 177.300 -0.053 0.000 1.183 396 P CA -0.349 62.665 63.100 -0.143 0.000 0.763 396 P CB -1.188 30.325 31.700 -0.313 0.000 0.807 397 P HA -0.073 nan 4.420 nan 0.000 0.257 397 P C 0.787 178.112 177.300 0.042 0.000 1.153 397 P CA 1.888 64.996 63.100 0.013 0.000 0.762 397 P CB -0.196 31.512 31.700 0.013 0.000 0.743 398 G N 1.383 110.164 108.800 -0.032 0.000 2.225 398 G HA2 -0.217 3.745 3.960 0.002 0.000 0.264 398 G HA3 -0.217 3.745 3.960 0.002 0.000 0.264 398 G C -0.237 174.482 174.900 -0.302 0.000 1.060 398 G CA -0.200 44.824 45.100 -0.126 0.000 0.833 398 G HN 0.698 nan 8.290 nan 0.000 0.498 399 H N -1.261 117.705 119.070 -0.173 0.000 2.977 399 H HA 0.807 5.364 4.556 0.002 0.000 0.350 399 H C -0.141 175.033 175.328 -0.255 0.000 1.238 399 H CA -0.650 55.268 56.048 -0.217 0.000 1.124 399 H CB 1.877 31.462 29.762 -0.295 0.000 1.866 399 H HN 0.218 nan 8.280 nan 0.000 0.550 400 K N 0.887 121.228 120.400 -0.099 0.000 2.502 400 K HA 0.264 4.585 4.320 0.002 0.000 0.257 400 K C -1.363 175.211 176.600 -0.043 0.000 0.938 400 K CA -0.723 55.485 56.287 -0.132 0.000 0.819 400 K CB 1.811 34.293 32.500 -0.030 0.000 1.333 400 K HN 0.479 nan 8.250 nan 0.000 0.434 401 W N 3.201 124.560 121.300 0.099 0.000 2.215 401 W HA 0.267 4.928 4.660 0.002 0.000 0.342 401 W C 1.533 178.108 176.519 0.092 0.000 1.237 401 W CA -0.438 56.974 57.345 0.110 0.000 1.283 401 W CB 0.627 30.160 29.460 0.122 0.000 1.131 401 W HN 0.656 nan 8.180 nan 0.000 0.606 402 K N 0.408 121.028 120.400 0.367 0.000 2.002 402 K HA -0.174 4.147 4.320 0.002 0.000 0.209 402 K C 0.125 176.841 176.600 0.192 0.000 1.048 402 K CA 1.603 58.024 56.287 0.223 0.000 0.930 402 K CB 0.103 32.712 32.500 0.182 0.000 0.714 402 K HN 0.568 nan 8.250 nan 0.000 0.438 403 E N -0.266 120.055 120.200 0.200 0.000 2.388 403 E HA 0.134 4.485 4.350 0.002 0.000 0.289 403 E C -1.894 174.775 176.600 0.116 0.000 0.944 403 E CA -0.468 56.018 56.400 0.144 0.000 0.792 403 E CB 2.104 31.873 29.700 0.115 0.000 1.239 403 E HN -0.090 nan 8.360 nan 0.000 0.412 404 V N 5.462 125.419 119.914 0.072 0.000 2.294 404 V HA 0.394 4.515 4.120 0.002 0.000 0.272 404 V C 0.249 176.227 176.094 -0.194 0.000 1.027 404 V CA -0.496 61.797 62.300 -0.013 0.000 0.823 404 V CB 0.429 32.285 31.823 0.056 0.000 1.030 404 V HN 0.548 nan 8.190 nan 0.000 0.457 405 R N 2.979 123.360 120.500 -0.198 0.000 2.782 405 R HA 0.667 5.008 4.340 0.002 0.000 0.258 405 R C -0.820 175.221 176.300 -0.432 0.000 1.055 405 R CA -0.826 55.059 56.100 -0.358 0.000 1.065 405 R CB 1.297 31.541 30.300 -0.093 0.000 1.172 405 R HN 0.595 nan 8.270 nan 0.000 0.510 406 H N 0.178 119.282 119.070 0.057 0.000 2.348 406 H HA 0.215 4.772 4.556 0.003 0.000 0.232 406 H C -1.194 174.156 175.328 0.036 0.000 1.419 406 H CA -0.738 55.382 56.048 0.120 0.000 1.416 406 H CB 0.379 30.205 29.762 0.108 0.000 1.510 406 H HN 0.582 nan 8.280 nan 0.000 0.507 407 D N 2.134 122.561 120.400 0.044 0.000 2.428 407 D HA -0.010 4.632 4.640 0.002 0.000 0.221 407 D C 1.066 177.177 176.300 -0.315 0.000 1.123 407 D CA -0.287 53.639 54.000 -0.125 0.000 0.869 407 D CB 0.526 41.240 40.800 -0.144 0.000 1.032 407 D HN 0.408 nan 8.370 nan 0.000 0.506 408 N N 2.928 121.226 118.700 -0.670 0.000 2.521 408 N HA -0.095 4.646 4.740 0.002 0.000 0.188 408 N C 0.682 175.744 175.510 -0.746 0.000 1.146 408 N CA 0.262 52.526 53.050 -1.310 0.000 0.893 408 N CB 0.214 37.871 38.487 -1.382 0.000 0.975 408 N HN 0.165 nan 8.380 nan 0.000 0.451 409 K N 0.273 120.428 120.400 -0.408 0.000 2.400 409 K HA 0.121 4.442 4.320 0.002 0.000 0.194 409 K C 0.686 177.173 176.600 -0.188 0.000 1.033 409 K CA 0.191 56.332 56.287 -0.243 0.000 1.021 409 K CB 0.360 32.772 32.500 -0.146 0.000 0.808 409 K HN 0.343 nan 8.250 nan 0.000 0.505 410 V N -1.226 118.563 119.914 -0.209 0.000 2.769 410 V HA 0.373 4.494 4.120 0.002 0.000 0.312 410 V C 1.101 177.155 176.094 -0.068 0.000 1.058 410 V CA -0.577 61.627 62.300 -0.160 0.000 0.952 410 V CB 1.628 33.284 31.823 -0.277 0.000 1.019 410 V HN 0.145 nan 8.190 nan 0.000 0.445 411 T N -0.518 114.011 114.554 -0.042 0.000 3.081 411 T HA 0.124 4.476 4.350 0.002 0.000 0.250 411 T C 0.557 175.256 174.700 -0.003 0.000 1.100 411 T CA -0.014 62.096 62.100 0.017 0.000 1.038 411 T CB -0.166 68.692 68.868 -0.017 0.000 0.962 411 T HN 0.906 nan 8.240 nan 0.000 0.516 412 W N 0.524 121.794 121.300 -0.049 0.000 2.215 412 W HA 0.565 5.226 4.660 0.003 0.000 0.342 412 W C -0.375 176.090 176.519 -0.089 0.000 1.237 412 W CA -1.323 55.980 57.345 -0.071 0.000 1.283 412 W CB 0.403 29.853 29.460 -0.018 0.000 1.131 412 W HN -0.132 nan 8.180 nan 0.000 0.606 413 L N 1.893 123.224 121.223 0.180 0.000 2.388 413 L HA 0.212 4.554 4.340 0.002 0.000 0.209 413 L C 0.443 177.399 176.870 0.142 0.000 1.061 413 L CA 0.579 55.317 54.840 -0.170 0.000 0.834 413 L CB -0.700 41.002 42.059 -0.596 0.000 1.029 413 L HN 0.269 nan 8.230 nan 0.000 0.473 414 V N -0.980 119.156 119.914 0.369 0.000 2.888 414 V HA 0.711 4.833 4.120 0.002 0.000 0.309 414 V C -0.756 175.494 176.094 0.260 0.000 1.114 414 V CA -0.562 61.947 62.300 0.347 0.000 0.940 414 V CB 2.093 34.036 31.823 0.201 0.000 1.021 414 V HN 0.227 nan 8.190 nan 0.000 0.426 415 S N 2.509 118.235 115.700 0.044 0.000 2.588 415 S HA 0.953 5.424 4.470 0.002 0.000 0.275 415 S C -1.490 173.088 174.600 -0.037 0.000 1.130 415 S CA -0.747 57.204 58.200 -0.414 0.000 0.855 415 S CB 2.423 64.856 63.200 -1.278 0.000 1.116 415 S HN 1.509 nan 8.310 nan 0.000 0.472 416 W N -0.594 120.453 121.300 -0.420 0.000 3.059 416 W HA 0.686 5.348 4.660 0.002 0.000 0.329 416 W C -1.763 174.590 176.519 -0.276 0.000 1.246 416 W CA -0.857 56.338 57.345 -0.250 0.000 1.190 416 W CB 0.432 29.816 29.460 -0.126 0.000 1.423 416 W HN 0.584 nan 8.180 nan 0.000 0.571 417 T N 2.348 116.917 114.554 0.024 0.000 2.837 417 T HA 0.433 4.784 4.350 0.002 0.000 0.285 417 T C -0.633 174.109 174.700 0.070 0.000 0.984 417 T CA -0.449 61.603 62.100 -0.080 0.000 1.049 417 T CB 1.158 69.998 68.868 -0.047 0.000 0.947 417 T HN 0.446 nan 8.240 nan 0.000 0.472 418 E N 1.342 121.519 120.200 -0.038 0.000 2.166 418 E HA 0.286 4.638 4.350 0.002 0.000 0.275 418 E C 0.640 177.224 176.600 -0.026 0.000 0.941 418 E CA -0.923 55.498 56.400 0.036 0.000 0.784 418 E CB 0.498 30.198 29.700 0.000 0.000 1.115 418 E HN 0.621 nan 8.360 nan 0.000 0.399 419 N N 3.424 122.118 118.700 -0.011 0.000 2.443 419 N HA -0.199 4.542 4.740 0.002 0.000 0.184 419 N C 0.798 176.247 175.510 -0.102 0.000 1.037 419 N CA 0.954 53.976 53.050 -0.046 0.000 0.896 419 N CB -0.119 38.352 38.487 -0.027 0.000 0.959 419 N HN 0.432 nan 8.380 nan 0.000 0.442 420 I N 0.791 121.261 120.570 -0.167 0.000 2.141 420 I HA -0.166 4.006 4.170 0.002 0.000 0.236 420 I C 2.121 178.093 176.117 -0.242 0.000 1.071 420 I CA 1.429 62.551 61.300 -0.298 0.000 1.345 420 I CB -1.216 36.396 38.000 -0.646 0.000 1.066 420 I HN 0.386 nan 8.210 nan 0.000 0.406 421 Q N 0.113 119.786 119.800 -0.211 0.000 2.281 421 Q HA 0.249 4.590 4.340 0.002 0.000 0.215 421 Q C 1.450 177.393 176.000 -0.094 0.000 0.867 421 Q CA 0.777 56.503 55.803 -0.127 0.000 0.940 421 Q CB 0.944 29.627 28.738 -0.093 0.000 1.111 421 Q HN 0.653 nan 8.270 nan 0.000 0.513 422 G N 2.381 111.120 108.800 -0.101 0.000 2.162 422 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 422 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 422 G C 0.355 175.192 174.900 -0.106 0.000 0.976 422 G CA 0.563 45.611 45.100 -0.086 0.000 0.655 422 G HN 0.499 nan 8.290 nan 0.000 0.533 423 S N -0.330 115.295 115.700 -0.125 0.000 2.592 423 S HA 0.669 5.140 4.470 0.002 0.000 0.271 423 S C 0.454 174.891 174.600 -0.272 0.000 1.326 423 S CA -0.682 57.427 58.200 -0.153 0.000 1.024 423 S CB 1.633 64.763 63.200 -0.118 0.000 0.921 423 S HN 0.536 nan 8.310 nan 0.000 0.527 424 I N 1.675 122.032 120.570 -0.354 0.000 2.352 424 I HA 0.291 4.463 4.170 0.002 0.000 0.290 424 I C 0.347 175.849 176.117 -1.025 0.000 1.036 424 I CA -0.522 60.365 61.300 -0.687 0.000 1.336 424 I CB 0.679 38.241 38.000 -0.729 0.000 1.407 424 I HN 0.501 nan 8.210 nan 0.000 0.497 425 K N 5.537 125.202 120.400 -1.225 0.000 2.143 425 K HA 0.545 4.866 4.320 0.002 0.000 0.272 425 K C -1.373 174.271 176.600 -1.593 0.000 1.001 425 K CA -0.167 55.358 56.287 -1.270 0.000 0.915 425 K CB 0.852 32.498 32.500 -1.424 0.000 1.047 425 K HN 0.266 nan 8.250 nan 0.000 0.458 426 Y N 1.435 121.285 120.300 -0.751 0.000 2.576 426 Y HA 0.505 5.056 4.550 0.002 0.000 0.346 426 Y C -0.243 175.512 175.900 -0.242 0.000 1.018 426 Y CA -0.984 56.806 58.100 -0.518 0.000 1.050 426 Y CB 1.455 39.698 38.460 -0.361 0.000 1.280 426 Y HN 0.264 nan 8.280 nan 0.000 0.474 427 I N 4.051 124.700 120.570 0.131 0.000 2.337 427 I HA 0.304 4.475 4.170 0.002 0.000 0.285 427 I C -0.569 175.616 176.117 0.114 0.000 1.041 427 I CA -0.111 61.273 61.300 0.140 0.000 1.199 427 I CB 0.284 38.393 38.000 0.181 0.000 1.370 427 I HN 0.484 nan 8.210 nan 0.000 0.470 428 M N 5.528 125.169 119.600 0.068 0.000 2.649 428 M HA 0.526 5.007 4.480 0.002 0.000 0.294 428 M C -0.248 176.051 176.300 -0.003 0.000 1.206 428 M CA -0.934 54.384 55.300 0.030 0.000 0.928 428 M CB 1.517 34.120 32.600 0.006 0.000 1.571 428 M HN 0.281 nan 8.290 nan 0.000 0.501 429 L N 0.993 122.200 121.223 -0.027 0.000 2.439 429 L HA 0.218 4.559 4.340 0.002 0.000 0.261 429 L C 0.263 177.118 176.870 -0.025 0.000 1.153 429 L CA -0.448 54.372 54.840 -0.033 0.000 0.808 429 L CB 0.440 42.472 42.059 -0.044 0.000 1.126 429 L HN 0.679 nan 8.230 nan 0.000 0.460 430 N N 1.502 120.190 118.700 -0.020 0.000 2.492 430 N HA 0.050 4.791 4.740 0.002 0.000 0.260 430 N C -1.866 173.637 175.510 -0.011 0.000 1.215 430 N CA -0.863 52.178 53.050 -0.015 0.000 0.923 430 N CB 1.033 39.512 38.487 -0.014 0.000 1.092 430 N HN 0.246 nan 8.380 nan 0.000 0.448 431 P HA -0.215 nan 4.420 nan 0.000 0.219 431 P C 0.844 178.165 177.300 0.036 0.000 1.144 431 P CA 1.237 64.327 63.100 -0.018 0.000 0.806 431 P CB 0.046 31.707 31.700 -0.065 0.000 0.771 432 S N -1.585 114.157 115.700 0.069 0.000 2.474 432 S HA -0.050 4.421 4.470 0.002 0.000 0.235 432 S C 1.066 175.784 174.600 0.197 0.000 0.997 432 S CA 0.300 58.607 58.200 0.180 0.000 0.949 432 S CB -1.195 62.114 63.200 0.182 0.000 0.766 432 S HN 0.229 nan 8.310 nan 0.000 0.517 433 S N 0.876 116.604 115.700 0.047 0.000 2.584 433 S HA 0.318 4.789 4.470 0.002 0.000 0.270 433 S C 1.011 175.343 174.600 -0.446 0.000 1.346 433 S CA -0.790 57.368 58.200 -0.069 0.000 1.018 433 S CB 0.937 64.114 63.200 -0.039 0.000 0.899 433 S HN 0.443 nan 8.310 nan 0.000 0.542 434 R N 0.361 120.488 120.500 -0.622 0.000 2.070 434 R HA -0.077 4.265 4.340 0.002 0.000 0.233 434 R C 2.182 178.089 176.300 -0.656 0.000 1.137 434 R CA 1.744 57.194 56.100 -1.083 0.000 0.945 434 R CB -0.664 29.358 30.300 -0.463 0.000 0.845 434 R HN 0.859 nan 8.270 nan 0.000 0.430 435 I N 1.204 121.580 120.570 -0.324 0.000 2.248 435 I HA -0.297 3.874 4.170 0.002 0.000 0.248 435 I C 1.969 177.964 176.117 -0.202 0.000 1.107 435 I CA 1.545 62.713 61.300 -0.220 0.000 1.373 435 I CB 0.063 37.983 38.000 -0.132 0.000 1.055 435 I HN 0.093 nan 8.210 nan 0.000 0.418 436 K N -0.038 120.243 120.400 -0.198 0.000 2.314 436 K HA 0.122 4.444 4.320 0.002 0.000 0.198 436 K C 1.877 178.402 176.600 -0.125 0.000 1.045 436 K CA 1.000 57.210 56.287 -0.128 0.000 0.988 436 K CB -0.205 32.248 32.500 -0.078 0.000 0.783 436 K HN 0.440 nan 8.250 nan 0.000 0.484 437 G N 0.881 109.516 108.800 -0.275 0.000 2.408 437 G HA2 -0.164 3.797 3.960 0.002 0.000 0.213 437 G HA3 -0.164 3.797 3.960 0.002 0.000 0.213 437 G C 1.395 176.185 174.900 -0.184 0.000 1.177 437 G CA 0.007 44.975 45.100 -0.219 0.000 0.802 437 G HN 0.249 nan 8.290 nan 0.000 0.533 438 E N 0.056 120.056 120.200 -0.334 0.000 2.209 438 E HA -0.138 4.213 4.350 0.002 0.000 0.196 438 E C 2.259 178.827 176.600 -0.052 0.000 0.993 438 E CA 0.885 57.286 56.400 0.001 0.000 0.819 438 E CB 0.029 29.701 29.700 -0.047 0.000 0.745 438 E HN 0.429 nan 8.360 nan 0.000 0.477 439 K N 0.357 120.701 120.400 -0.093 0.000 2.211 439 K HA -0.107 4.215 4.320 0.002 0.000 0.201 439 K C 1.658 178.225 176.600 -0.056 0.000 1.052 439 K CA 1.090 57.328 56.287 -0.082 0.000 0.973 439 K CB 0.169 32.617 32.500 -0.086 0.000 0.766 439 K HN -0.090 nan 8.250 nan 0.000 0.466 440 D N -0.512 119.880 120.400 -0.013 0.000 2.183 440 D HA -0.156 4.486 4.640 0.002 0.000 0.203 440 D C 1.410 177.776 176.300 0.111 0.000 0.969 440 D CA 0.663 54.698 54.000 0.058 0.000 0.842 440 D CB 0.018 40.967 40.800 0.249 0.000 0.957 440 D HN 0.333 nan 8.370 nan 0.000 0.484 441 W N 1.465 122.579 121.300 -0.309 0.000 2.407 441 W HA -0.013 4.648 4.660 0.002 0.000 0.305 441 W C 2.107 178.552 176.519 -0.124 0.000 1.196 441 W CA 1.123 58.162 57.345 -0.510 0.000 1.311 441 W CB -1.040 27.883 29.460 -0.896 0.000 1.135 441 W HN 0.030 nan 8.180 nan 0.000 0.514 442 Q N 0.710 120.471 119.800 -0.064 0.000 2.112 442 Q HA -0.285 4.057 4.340 0.002 0.000 0.206 442 Q C 2.442 178.420 176.000 -0.037 0.000 0.987 442 Q CA 2.663 58.379 55.803 -0.145 0.000 0.858 442 Q CB -0.355 28.286 28.738 -0.161 0.000 0.905 442 Q HN 0.285 nan 8.270 nan 0.000 0.420 443 K N -0.666 119.704 120.400 -0.051 0.000 2.009 443 K HA -0.208 4.114 4.320 0.002 0.000 0.210 443 K C 1.637 178.241 176.600 0.006 0.000 1.049 443 K CA 1.694 57.918 56.287 -0.105 0.000 0.929 443 K CB -0.178 32.152 32.500 -0.283 0.000 0.714 443 K HN 0.271 nan 8.250 nan 0.000 0.440 444 Y N 1.053 121.508 120.300 0.258 0.000 2.571 444 Y HA -0.022 4.529 4.550 0.003 0.000 0.294 444 Y C 2.013 178.139 175.900 0.377 0.000 1.141 444 Y CA 0.589 58.921 58.100 0.385 0.000 1.308 444 Y CB 0.132 38.882 38.460 0.484 0.000 1.002 444 Y HN 0.160 nan 8.280 nan 0.000 0.551 445 E N -0.965 119.456 120.200 0.367 0.000 2.318 445 E HA -0.013 4.338 4.350 0.002 0.000 0.193 445 E C 1.489 178.150 176.600 0.103 0.000 0.998 445 E CA 0.825 57.359 56.400 0.222 0.000 0.859 445 E CB -0.058 29.707 29.700 0.109 0.000 0.812 445 E HN 0.331 nan 8.360 nan 0.000 0.492 446 T N 0.405 115.012 114.554 0.088 0.000 3.129 446 T HA 0.165 4.517 4.350 0.002 0.000 0.251 446 T C 1.559 176.291 174.700 0.052 0.000 1.117 446 T CA 0.634 62.749 62.100 0.026 0.000 1.034 446 T CB 0.289 69.151 68.868 -0.010 0.000 0.968 446 T HN 0.125 nan 8.240 nan 0.000 0.526 447 A N 1.435 124.364 122.820 0.182 0.000 2.095 447 A HA 0.198 4.519 4.320 0.002 0.000 0.212 447 A C 2.284 179.996 177.584 0.213 0.000 1.162 447 A CA 0.164 52.394 52.037 0.322 0.000 0.753 447 A CB -0.034 19.350 19.000 0.640 0.000 0.840 447 A HN 0.304 nan 8.150 nan 0.000 0.468 448 R N -0.415 120.062 120.500 -0.040 0.000 2.100 448 R HA 0.108 4.449 4.340 0.002 0.000 0.220 448 R C 1.987 178.187 176.300 -0.167 0.000 1.091 448 R CA 0.660 56.567 56.100 -0.322 0.000 0.986 448 R CB -0.164 29.932 30.300 -0.339 0.000 0.888 448 R HN 0.335 nan 8.270 nan 0.000 0.444 449 R N 0.570 121.013 120.500 -0.096 0.000 2.237 449 R HA -0.073 4.268 4.340 0.002 0.000 0.219 449 R C 1.896 178.121 176.300 -0.125 0.000 1.080 449 R CA 0.673 56.717 56.100 -0.094 0.000 0.995 449 R CB -0.113 30.146 30.300 -0.069 0.000 0.875 449 R HN 0.120 nan 8.270 nan 0.000 0.462 450 L N 1.074 122.203 121.223 -0.156 0.000 2.168 450 L HA -0.013 4.328 4.340 0.002 0.000 0.203 450 L C 2.193 178.863 176.870 -0.334 0.000 1.078 450 L CA 1.638 56.325 54.840 -0.256 0.000 0.780 450 L CB -0.345 41.510 42.059 -0.339 0.000 0.939 450 L HN -0.122 nan 8.230 nan 0.000 0.451 451 K N 0.587 120.805 120.400 -0.304 0.000 2.074 451 K HA -0.254 4.068 4.320 0.002 0.000 0.209 451 K C 1.927 178.433 176.600 -0.156 0.000 1.048 451 K CA 2.095 58.228 56.287 -0.255 0.000 0.926 451 K CB -0.138 32.357 32.500 -0.007 0.000 0.713 451 K HN 0.548 nan 8.250 nan 0.000 0.444 452 K N -0.158 120.164 120.400 -0.130 0.000 2.442 452 K HA -0.087 4.234 4.320 0.002 0.000 0.198 452 K C 1.286 177.833 176.600 -0.087 0.000 1.042 452 K CA 1.249 57.482 56.287 -0.091 0.000 0.958 452 K CB -0.165 32.287 32.500 -0.080 0.000 0.766 452 K HN 0.383 nan 8.250 nan 0.000 0.474 453 C N -2.359 116.872 119.300 -0.115 0.000 3.489 453 C HA 0.371 4.832 4.460 0.002 0.000 0.264 453 C C 1.589 176.512 174.990 -0.112 0.000 2.026 453 C CA -0.833 58.127 59.018 -0.098 0.000 1.705 453 C CB -0.498 27.194 27.740 -0.081 0.000 3.389 453 C HN 0.208 nan 8.230 nan 0.000 0.459 454 V N 1.721 121.537 119.914 -0.165 0.000 2.379 454 V HA -0.119 4.003 4.120 0.002 0.000 0.245 454 V C 2.314 178.361 176.094 -0.077 0.000 1.044 454 V CA 2.988 65.186 62.300 -0.169 0.000 1.036 454 V CB -0.212 31.353 31.823 -0.429 0.000 0.664 454 V HN 0.650 nan 8.190 nan 0.000 0.453 455 D N -0.307 120.052 120.400 -0.069 0.000 2.178 455 D HA -0.204 4.438 4.640 0.002 0.000 0.202 455 D C 2.186 178.433 176.300 -0.089 0.000 0.974 455 D CA 1.489 55.456 54.000 -0.054 0.000 0.841 455 D CB -0.189 40.595 40.800 -0.026 0.000 0.953 455 D HN 0.535 nan 8.370 nan 0.000 0.478 456 K N -0.012 120.338 120.400 -0.082 0.000 2.057 456 K HA -0.088 4.234 4.320 0.002 0.000 0.206 456 K C 1.996 178.530 176.600 -0.110 0.000 1.050 456 K CA 1.055 57.291 56.287 -0.085 0.000 0.935 456 K CB -0.077 32.383 32.500 -0.066 0.000 0.715 456 K HN 0.198 nan 8.250 nan 0.000 0.439 457 I N 0.279 120.792 120.570 -0.096 0.000 2.406 457 I HA -0.125 4.046 4.170 0.002 0.000 0.249 457 I C 2.274 178.210 176.117 -0.301 0.000 1.122 457 I CA 0.680 61.929 61.300 -0.086 0.000 1.431 457 I CB -0.132 37.903 38.000 0.060 0.000 1.087 457 I HN 0.082 nan 8.210 nan 0.000 0.424 458 R N 0.825 121.110 120.500 -0.357 0.000 2.285 458 R HA -0.063 4.279 4.340 0.002 0.000 0.213 458 R C 0.738 176.582 176.300 -0.760 0.000 1.068 458 R CA 0.878 56.534 56.100 -0.739 0.000 1.004 458 R CB -0.182 29.969 30.300 -0.250 0.000 0.873 458 R HN 0.341 nan 8.270 nan 0.000 0.467 459 N N -0.624 117.806 118.700 -0.449 0.000 2.234 459 N HA 0.015 4.757 4.740 0.002 0.000 0.227 459 N C 0.824 176.154 175.510 -0.299 0.000 1.151 459 N CA -0.056 52.794 53.050 -0.333 0.000 0.865 459 N CB 0.813 39.188 38.487 -0.186 0.000 1.066 459 N HN 0.018 nan 8.380 nan 0.000 0.515 460 Q N -0.654 118.940 119.800 -0.344 0.000 2.548 460 Q HA 0.053 4.394 4.340 0.002 0.000 0.230 460 Q C 1.182 177.066 176.000 -0.194 0.000 0.899 460 Q CA 0.686 56.371 55.803 -0.196 0.000 0.936 460 Q CB 0.156 28.838 28.738 -0.093 0.000 1.114 460 Q HN 0.541 nan 8.270 nan 0.000 0.606 461 Y N -0.196 119.962 120.300 -0.236 0.000 2.497 461 Y HA 0.112 4.664 4.550 0.003 0.000 0.292 461 Y C 1.797 177.144 175.900 -0.921 0.000 1.137 461 Y CA 0.611 58.492 58.100 -0.364 0.000 1.285 461 Y CB -0.618 37.723 38.460 -0.198 0.000 0.991 461 Y HN -0.062 nan 8.280 nan 0.000 0.556 462 R N 0.835 120.836 120.500 -0.831 0.000 2.073 462 R HA -0.088 4.254 4.340 0.002 0.000 0.229 462 R C 1.892 177.821 176.300 -0.618 0.000 1.120 462 R CA 1.659 57.025 56.100 -1.224 0.000 0.967 462 R CB -0.215 29.648 30.300 -0.728 0.000 0.862 462 R HN 0.530 nan 8.270 nan 0.000 0.436 463 E N 0.265 120.260 120.200 -0.341 0.000 2.285 463 E HA -0.111 4.240 4.350 0.002 0.000 0.194 463 E C 0.711 177.264 176.600 -0.079 0.000 0.997 463 E CA 0.678 56.991 56.400 -0.145 0.000 0.845 463 E CB 0.131 29.768 29.700 -0.105 0.000 0.782 463 E HN 0.265 nan 8.360 nan 0.000 0.491 464 D N -0.582 119.745 120.400 -0.122 0.000 2.349 464 D HA -0.080 4.561 4.640 0.002 0.000 0.224 464 D C 0.831 177.210 176.300 0.132 0.000 1.029 464 D CA 0.344 54.339 54.000 -0.009 0.000 0.879 464 D CB -0.034 40.765 40.800 -0.002 0.000 0.906 464 D HN 0.276 nan 8.370 nan 0.000 0.528 465 W N 0.752 122.073 121.300 0.034 0.000 2.770 465 W HA 0.153 4.814 4.660 0.002 0.000 0.256 465 W C 1.252 177.772 176.519 0.001 0.000 1.291 465 W CA 0.073 57.426 57.345 0.014 0.000 1.396 465 W CB -0.037 29.414 29.460 -0.015 0.000 1.114 465 W HN -0.054 nan 8.180 nan 0.000 0.637 466 K N 0.947 121.469 120.400 0.203 0.000 2.440 466 K HA 0.096 4.417 4.320 0.002 0.000 0.206 466 K C 0.831 177.476 176.600 0.074 0.000 1.025 466 K CA 0.093 56.448 56.287 0.112 0.000 1.135 466 K CB 0.543 33.093 32.500 0.082 0.000 0.856 466 K HN -0.082 nan 8.250 nan 0.000 0.502 467 S N 0.104 115.854 115.700 0.083 0.000 2.600 467 S HA 0.132 4.604 4.470 0.002 0.000 0.265 467 S C 1.202 175.830 174.600 0.047 0.000 1.325 467 S CA -0.462 57.770 58.200 0.054 0.000 1.002 467 S CB 2.065 65.294 63.200 0.048 0.000 0.921 467 S HN 0.186 nan 8.310 nan 0.000 0.554 468 K N 0.821 121.240 120.400 0.030 0.000 1.973 468 K HA -0.025 4.296 4.320 0.002 0.000 0.210 468 K C 0.483 177.100 176.600 0.029 0.000 1.045 468 K CA 1.002 57.303 56.287 0.025 0.000 0.937 468 K CB -0.332 32.177 32.500 0.015 0.000 0.721 468 K HN 0.808 nan 8.250 nan 0.000 0.438 469 E N 0.583 120.797 120.200 0.023 0.000 2.408 469 E HA -0.078 4.273 4.350 0.002 0.000 0.259 469 E C 0.717 177.341 176.600 0.041 0.000 1.110 469 E CA -0.436 55.977 56.400 0.022 0.000 0.929 469 E CB 0.716 30.419 29.700 0.004 0.000 0.971 469 E HN 0.179 nan 8.360 nan 0.000 0.438 470 M N 2.276 121.901 119.600 0.042 0.000 2.193 470 M HA -0.084 4.397 4.480 0.002 0.000 0.265 470 M C 1.395 177.712 176.300 0.029 0.000 1.071 470 M CA 1.787 57.129 55.300 0.069 0.000 1.140 470 M CB 0.017 32.655 32.600 0.063 0.000 1.369 470 M HN 0.327 nan 8.290 nan 0.000 0.423 471 K N -0.931 119.462 120.400 -0.011 0.000 2.097 471 K HA -0.093 4.228 4.320 0.002 0.000 0.206 471 K C 1.709 178.266 176.600 -0.071 0.000 1.049 471 K CA 1.631 57.887 56.287 -0.051 0.000 0.933 471 K CB -0.506 31.963 32.500 -0.051 0.000 0.717 471 K HN 0.259 nan 8.250 nan 0.000 0.442 472 V N 0.995 120.880 119.914 -0.048 0.000 2.548 472 V HA -0.126 3.996 4.120 0.002 0.000 0.249 472 V C 2.182 178.277 176.094 0.002 0.000 1.055 472 V CA 1.331 63.594 62.300 -0.063 0.000 1.065 472 V CB -0.461 31.333 31.823 -0.048 0.000 0.681 472 V HN 0.236 nan 8.190 nan 0.000 0.462 473 R N -0.557 119.986 120.500 0.072 0.000 2.153 473 R HA -0.059 4.283 4.340 0.002 0.000 0.218 473 R C 2.385 178.823 176.300 0.229 0.000 1.072 473 R CA 0.936 57.155 56.100 0.200 0.000 0.990 473 R CB 0.016 30.471 30.300 0.258 0.000 0.889 473 R HN 0.613 nan 8.270 nan 0.000 0.452 474 Q N -0.569 119.225 119.800 -0.010 0.000 2.061 474 Q HA -0.085 4.257 4.340 0.002 0.000 0.195 474 Q C 2.033 177.842 176.000 -0.318 0.000 0.967 474 Q CA 0.828 56.466 55.803 -0.275 0.000 0.829 474 Q CB -0.064 28.449 28.738 -0.375 0.000 0.900 474 Q HN 0.165 nan 8.270 nan 0.000 0.450 475 R N 0.507 120.858 120.500 -0.248 0.000 2.139 475 R HA -0.188 4.153 4.340 0.002 0.000 0.243 475 R C 2.029 178.209 176.300 -0.199 0.000 1.145 475 R CA 1.336 57.286 56.100 -0.251 0.000 0.976 475 R CB -0.146 30.038 30.300 -0.193 0.000 0.866 475 R HN 0.245 nan 8.270 nan 0.000 0.449 476 A N -0.364 122.413 122.820 -0.072 0.000 1.898 476 A HA -0.040 4.281 4.320 0.002 0.000 0.214 476 A C 2.140 179.764 177.584 0.067 0.000 1.183 476 A CA 1.126 53.186 52.037 0.038 0.000 0.622 476 A CB -0.163 18.958 19.000 0.202 0.000 0.824 476 A HN 0.201 nan 8.150 nan 0.000 0.444 477 V N -0.105 119.846 119.914 0.061 0.000 2.548 477 V HA -0.152 3.969 4.120 0.002 0.000 0.249 477 V C 2.950 178.718 176.094 -0.543 0.000 1.055 477 V CA 1.561 63.792 62.300 -0.115 0.000 1.065 477 V CB -1.047 30.790 31.823 0.023 0.000 0.681 477 V HN 0.586 nan 8.190 nan 0.000 0.462 478 A N -0.170 122.267 122.820 -0.639 0.000 1.873 478 A HA -0.158 4.163 4.320 0.002 0.000 0.215 478 A C 2.214 179.556 177.584 -0.404 0.000 1.186 478 A CA 1.716 53.319 52.037 -0.724 0.000 0.616 478 A CB -0.581 17.892 19.000 -0.878 0.000 0.823 478 A HN 0.458 nan 8.150 nan 0.000 0.442 479 L N -1.769 119.208 121.223 -0.411 0.000 2.191 479 L HA -0.195 4.146 4.340 0.002 0.000 0.212 479 L C 2.473 178.993 176.870 -0.583 0.000 1.103 479 L CA 1.539 56.083 54.840 -0.492 0.000 0.769 479 L CB -0.317 41.442 42.059 -0.499 0.000 0.908 479 L HN 0.645 nan 8.230 nan 0.000 0.438 480 Y N -0.693 119.213 120.300 -0.657 0.000 2.163 480 Y HA -0.266 4.284 4.550 0.001 0.000 0.288 480 Y C 2.172 178.128 175.900 0.093 0.000 1.136 480 Y CA 1.404 59.311 58.100 -0.322 0.000 1.147 480 Y CB -0.300 38.163 38.460 0.005 0.000 0.987 480 Y HN 0.042 nan 8.280 nan 0.000 0.509 481 F N 0.289 120.191 119.950 -0.079 0.000 2.134 481 F HA -0.221 4.307 4.527 0.001 0.000 0.299 481 F C 2.373 178.085 175.800 -0.146 0.000 1.097 481 F CA 1.060 59.005 58.000 -0.093 0.000 1.264 481 F CB -1.276 37.783 39.000 0.098 0.000 1.001 481 F HN 0.112 nan 8.300 nan 0.000 0.479 482 I N -0.812 119.784 120.570 0.043 0.000 2.202 482 I HA -0.245 3.926 4.170 0.002 0.000 0.242 482 I C 2.402 178.502 176.117 -0.027 0.000 1.091 482 I CA 1.433 62.716 61.300 -0.029 0.000 1.368 482 I CB -0.412 37.520 38.000 -0.113 0.000 1.058 482 I HN 0.066 nan 8.210 nan 0.000 0.410 483 D N 1.241 121.587 120.400 -0.089 0.000 2.083 483 D HA -0.200 4.441 4.640 0.002 0.000 0.199 483 D C 2.124 178.479 176.300 0.091 0.000 0.980 483 D CA 1.424 55.458 54.000 0.056 0.000 0.851 483 D CB 0.084 40.934 40.800 0.083 0.000 0.997 483 D HN 0.110 nan 8.370 nan 0.000 0.449 484 K N -0.037 120.366 120.400 0.004 0.000 2.062 484 K HA -0.016 4.305 4.320 0.002 0.000 0.205 484 K C 2.296 178.860 176.600 -0.060 0.000 1.051 484 K CA 0.487 56.758 56.287 -0.027 0.000 0.941 484 K CB 0.044 32.469 32.500 -0.125 0.000 0.719 484 K HN 0.124 nan 8.250 nan 0.000 0.440 485 L N 0.334 121.488 121.223 -0.114 0.000 2.567 485 L HA 0.212 4.553 4.340 0.002 0.000 0.225 485 L C 0.072 176.873 176.870 -0.114 0.000 1.119 485 L CA 0.207 54.992 54.840 -0.092 0.000 0.871 485 L CB 0.313 42.269 42.059 -0.173 0.000 1.036 485 L HN 0.212 nan 8.230 nan 0.000 0.459 486 A N 1.097 123.852 122.820 -0.109 0.000 2.165 486 A HA -0.164 4.158 4.320 0.002 0.000 0.272 486 A C -0.398 177.019 177.584 -0.277 0.000 1.398 486 A CA 0.430 52.375 52.037 -0.153 0.000 0.726 486 A CB -1.974 16.928 19.000 -0.163 0.000 1.179 486 A HN 0.246 nan 8.150 nan 0.000 0.327 487 L N 1.715 122.851 121.223 -0.145 0.000 2.354 487 L HA 0.607 4.949 4.340 0.002 0.000 0.269 487 L C 0.955 177.818 176.870 -0.012 0.000 1.005 487 L CA -0.948 53.834 54.840 -0.098 0.000 0.819 487 L CB 1.812 43.881 42.059 0.016 0.000 1.311 487 L HN 0.685 nan 8.230 nan 0.000 0.423 488 R N 1.047 121.555 120.500 0.014 0.000 2.490 488 R HA 0.472 4.814 4.340 0.002 0.000 0.278 488 R C -0.083 176.256 176.300 0.065 0.000 1.069 488 R CA -0.579 55.547 56.100 0.044 0.000 1.080 488 R CB 1.025 31.353 30.300 0.047 0.000 1.030 488 R HN 0.699 nan 8.270 nan 0.000 0.491 489 A N 1.926 124.783 122.820 0.062 0.000 2.444 489 A HA 0.222 4.544 4.320 0.002 0.000 0.287 489 A C 0.719 178.338 177.584 0.057 0.000 1.195 489 A CA -0.222 51.846 52.037 0.051 0.000 0.858 489 A CB -0.046 18.982 19.000 0.046 0.000 1.117 489 A HN 0.839 nan 8.150 nan 0.000 0.521 490 G N 3.625 112.466 108.800 0.068 0.000 2.428 490 G HA2 0.104 4.065 3.960 0.002 0.000 0.290 490 G HA3 0.104 4.065 3.960 0.002 0.000 0.290 490 G C 0.065 175.002 174.900 0.061 0.000 0.996 490 G CA -0.422 44.723 45.100 0.075 0.000 1.406 490 G HN 0.791 nan 8.290 nan 0.000 0.445 491 N N 2.297 121.030 118.700 0.055 0.000 2.513 491 N HA 0.032 4.774 4.740 0.002 0.000 0.268 491 N C 0.586 176.125 175.510 0.048 0.000 1.180 491 N CA -0.038 53.039 53.050 0.045 0.000 0.948 491 N CB 1.123 39.635 38.487 0.041 0.000 1.083 491 N HN 0.625 nan 8.380 nan 0.000 0.455 492 E N 2.554 122.779 120.200 0.042 0.000 2.292 492 E HA 0.008 4.360 4.350 0.002 0.000 0.265 492 E C -0.281 176.341 176.600 0.036 0.000 1.093 492 E CA 0.032 56.456 56.400 0.041 0.000 0.922 492 E CB 0.164 29.884 29.700 0.033 0.000 1.001 492 E HN 0.415 nan 8.360 nan 0.000 0.444 493 K N 2.970 123.394 120.400 0.039 0.000 2.208 493 K HA 0.401 4.723 4.320 0.002 0.000 0.247 493 K C -0.231 176.384 176.600 0.026 0.000 0.953 493 K CA -0.858 55.449 56.287 0.033 0.000 0.837 493 K CB 1.711 34.235 32.500 0.039 0.000 1.131 493 K HN 0.314 nan 8.250 nan 0.000 0.431 494 E N 2.213 122.423 120.200 0.016 0.000 2.415 494 E HA -0.062 4.289 4.350 0.002 0.000 0.263 494 E C -0.473 176.129 176.600 0.004 0.000 0.995 494 E CA 0.176 56.581 56.400 0.009 0.000 0.915 494 E CB 0.616 30.317 29.700 0.002 0.000 0.951 494 E HN 0.523 nan 8.360 nan 0.000 0.449 495 E N 1.599 121.802 120.200 0.005 0.000 2.289 495 E HA 0.375 4.727 4.350 0.002 0.000 0.278 495 E C 0.631 177.226 176.600 -0.010 0.000 1.032 495 E CA -0.308 56.093 56.400 0.002 0.000 0.854 495 E CB 1.011 30.718 29.700 0.011 0.000 1.046 495 E HN 0.657 nan 8.360 nan 0.000 0.409 496 G N 2.474 111.260 108.800 -0.023 0.000 2.157 496 G HA2 -0.245 3.717 3.960 0.002 0.000 0.239 496 G HA3 -0.245 3.717 3.960 0.002 0.000 0.239 496 G C 0.574 175.444 174.900 -0.050 0.000 0.982 496 G CA 0.255 45.337 45.100 -0.030 0.000 0.650 496 G HN 0.560 nan 8.290 nan 0.000 0.527 497 E N -0.481 119.681 120.200 -0.063 0.000 2.367 497 E HA 0.152 4.503 4.350 0.002 0.000 0.204 497 E C 1.357 177.878 176.600 -0.131 0.000 0.840 497 E CA 1.545 57.905 56.400 -0.067 0.000 1.051 497 E CB 0.650 30.332 29.700 -0.031 0.000 1.051 497 E HN 0.749 nan 8.360 nan 0.000 0.509 498 T N -1.497 112.966 114.554 -0.151 0.000 2.888 498 T HA 0.764 5.115 4.350 0.002 0.000 0.288 498 T C 0.117 174.684 174.700 -0.222 0.000 1.063 498 T CA -0.687 61.283 62.100 -0.217 0.000 1.010 498 T CB 1.992 70.868 68.868 0.013 0.000 1.214 498 T HN 0.050 nan 8.240 nan 0.000 0.533 499 A N 0.117 122.848 122.820 -0.147 0.000 2.406 499 A HA 0.414 4.736 4.320 0.002 0.000 0.243 499 A C 0.095 177.689 177.584 0.017 0.000 1.082 499 A CA -0.329 51.685 52.037 -0.039 0.000 0.786 499 A CB -0.517 18.519 19.000 0.060 0.000 1.029 499 A HN 0.934 nan 8.150 nan 0.000 0.495 500 D N 0.682 121.106 120.400 0.040 0.000 2.483 500 D HA 0.392 5.033 4.640 0.002 0.000 0.220 500 D C 0.049 176.406 176.300 0.095 0.000 1.173 500 D CA 0.576 54.620 54.000 0.072 0.000 0.964 500 D CB 0.021 40.871 40.800 0.084 0.000 1.046 500 D HN 0.617 nan 8.370 nan 0.000 0.517 501 T N 0.013 114.622 114.554 0.091 0.000 2.893 501 T HA 0.645 4.997 4.350 0.002 0.000 0.293 501 T C -0.016 174.749 174.700 0.109 0.000 1.027 501 T CA -0.799 61.359 62.100 0.096 0.000 0.988 501 T CB 1.394 70.311 68.868 0.081 0.000 1.043 501 T HN 0.083 nan 8.240 nan 0.000 0.461 502 V N -0.431 119.563 119.914 0.134 0.000 3.182 502 V HA 1.100 5.221 4.120 0.002 0.000 0.311 502 V C 0.258 176.477 176.094 0.208 0.000 1.221 502 V CA -0.439 61.940 62.300 0.132 0.000 1.060 502 V CB 1.277 33.131 31.823 0.053 0.000 1.164 502 V HN 1.437 nan 8.190 nan 0.000 0.466 503 G N -2.485 106.403 108.800 0.146 0.000 2.721 503 G HA2 0.434 4.396 3.960 0.002 0.000 0.296 503 G HA3 0.434 4.396 3.960 0.002 0.000 0.296 503 G C 0.377 175.339 174.900 0.103 0.000 1.383 503 G CA 0.164 45.365 45.100 0.168 0.000 0.788 503 G HN 1.235 nan 8.290 nan 0.000 0.500 504 C N -0.468 118.909 119.300 0.129 0.000 2.328 504 C HA -0.192 4.269 4.460 0.002 0.000 0.276 504 C C 2.822 177.939 174.990 0.213 0.000 1.173 504 C CA 1.964 61.098 59.018 0.193 0.000 1.774 504 C CB -1.090 26.741 27.740 0.152 0.000 2.009 504 C HN 0.637 nan 8.230 nan 0.000 0.436 505 C N 1.634 120.990 119.300 0.093 0.000 2.525 505 C HA 0.130 4.592 4.460 0.002 0.000 0.279 505 C C 2.150 177.216 174.990 0.126 0.000 1.437 505 C CA 1.097 60.154 59.018 0.065 0.000 1.704 505 C CB -2.141 25.592 27.740 -0.011 0.000 1.672 505 C HN 0.895 nan 8.230 nan 0.000 0.582 506 S N -1.833 113.954 115.700 0.145 0.000 2.847 506 S HA 0.300 4.771 4.470 0.002 0.000 0.254 506 S C -0.000 174.681 174.600 0.135 0.000 1.039 506 S CA -0.286 57.988 58.200 0.124 0.000 1.113 506 S CB -0.290 62.968 63.200 0.098 0.000 1.092 506 S HN 0.473 nan 8.310 nan 0.000 0.620 507 L N 2.588 123.903 121.223 0.153 0.000 2.485 507 L HA 0.314 4.655 4.340 0.002 0.000 0.275 507 L C 0.722 177.663 176.870 0.117 0.000 1.207 507 L CA 0.050 54.954 54.840 0.108 0.000 0.855 507 L CB 0.495 42.591 42.059 0.062 0.000 1.114 507 L HN 0.249 nan 8.230 nan 0.000 0.485 508 R N 1.646 122.285 120.500 0.231 0.000 2.758 508 R HA 0.291 4.633 4.340 0.002 0.000 0.265 508 R C 0.919 177.132 176.300 -0.145 0.000 1.016 508 R CA -0.945 55.142 56.100 -0.022 0.000 1.040 508 R CB 1.441 31.656 30.300 -0.142 0.000 1.152 508 R HN 0.371 nan 8.270 nan 0.000 0.503 509 V N 1.592 121.402 119.914 -0.172 0.000 2.469 509 V HA -0.280 3.842 4.120 0.002 0.000 0.251 509 V C 2.121 178.102 176.094 -0.188 0.000 1.064 509 V CA 2.337 64.533 62.300 -0.173 0.000 1.066 509 V CB -0.816 30.923 31.823 -0.140 0.000 0.667 509 V HN 0.842 nan 8.190 nan 0.000 0.461 510 E N -0.409 119.640 120.200 -0.251 0.000 2.274 510 E HA -0.238 4.113 4.350 0.002 0.000 0.194 510 E C 1.794 178.296 176.600 -0.164 0.000 0.996 510 E CA 1.549 57.813 56.400 -0.227 0.000 0.840 510 E CB -0.508 29.035 29.700 -0.262 0.000 0.772 510 E HN 0.783 nan 8.360 nan 0.000 0.491 511 H N 1.060 120.105 119.070 -0.042 0.000 2.529 511 H HA 0.155 4.712 4.556 0.002 0.000 0.277 511 H C 0.714 175.982 175.328 -0.099 0.000 0.999 511 H CA 0.656 56.694 56.048 -0.017 0.000 1.256 511 H CB -0.011 29.717 29.762 -0.056 0.000 1.402 511 H HN 0.300 nan 8.280 nan 0.000 0.566 512 I N -1.643 118.854 120.570 -0.122 0.000 2.545 512 I HA 0.440 4.612 4.170 0.002 0.000 0.292 512 I C -1.041 174.934 176.117 -0.236 0.000 1.040 512 I CA -1.154 59.962 61.300 -0.308 0.000 1.068 512 I CB 2.193 39.861 38.000 -0.554 0.000 1.251 512 I HN -0.139 nan 8.210 nan 0.000 0.424 513 N N 6.163 124.735 118.700 -0.214 0.000 2.314 513 N HA 0.575 5.317 4.740 0.002 0.000 0.294 513 N C -1.210 174.167 175.510 -0.221 0.000 1.029 513 N CA -0.442 52.496 53.050 -0.186 0.000 0.845 513 N CB 2.846 41.297 38.487 -0.059 0.000 1.321 513 N HN 0.605 nan 8.380 nan 0.000 0.481 514 L N 2.368 123.394 121.223 -0.328 0.000 2.289 514 L HA 0.426 4.767 4.340 0.002 0.000 0.285 514 L C -0.421 176.270 176.870 -0.300 0.000 1.049 514 L CA -0.466 54.227 54.840 -0.244 0.000 0.804 514 L CB 0.558 42.314 42.059 -0.505 0.000 1.195 514 L HN 0.447 nan 8.230 nan 0.000 0.428 515 H N 2.483 121.764 119.070 0.351 0.000 2.877 515 H HA 0.226 4.783 4.556 0.003 0.000 0.347 515 H C -2.015 173.432 175.328 0.198 0.000 1.042 515 H CA -1.240 54.948 56.048 0.234 0.000 1.276 515 H CB 2.138 31.959 29.762 0.098 0.000 1.681 515 H HN 0.294 nan 8.280 nan 0.000 0.521 516 P HA -0.139 nan 4.420 nan 0.000 0.214 516 P C -0.308 176.884 177.300 -0.180 0.000 1.162 516 P CA 1.199 64.258 63.100 -0.068 0.000 0.879 516 P CB 0.544 32.258 31.700 0.024 0.000 0.786 517 E N -0.724 119.432 120.200 -0.072 0.000 2.343 517 E HA 0.319 4.670 4.350 0.002 0.000 0.260 517 E C -1.659 174.912 176.600 -0.048 0.000 0.908 517 E CA -0.418 55.922 56.400 -0.100 0.000 0.814 517 E CB 0.543 30.172 29.700 -0.118 0.000 1.302 517 E HN -0.149 nan 8.360 nan 0.000 0.408 518 L N 4.296 125.490 121.223 -0.048 0.000 2.325 518 L HA 0.348 4.689 4.340 0.002 0.000 0.281 518 L C -0.098 176.744 176.870 -0.047 0.000 1.004 518 L CA 0.169 54.979 54.840 -0.051 0.000 0.823 518 L CB 1.361 43.386 42.059 -0.058 0.000 1.236 518 L HN 0.841 nan 8.230 nan 0.000 0.415 519 D N 4.051 124.425 120.400 -0.043 0.000 2.860 519 D HA -0.237 4.405 4.640 0.002 0.000 0.229 519 D C 1.071 177.351 176.300 -0.033 0.000 1.169 519 D CA 1.234 55.214 54.000 -0.033 0.000 0.737 519 D CB -0.205 40.579 40.800 -0.026 0.000 1.080 519 D HN 1.135 nan 8.370 nan 0.000 0.424 520 G N -0.539 108.235 108.800 -0.043 0.000 2.316 520 G HA2 -0.249 3.713 3.960 0.002 0.000 0.203 520 G HA3 -0.249 3.713 3.960 0.002 0.000 0.203 520 G C 0.167 175.030 174.900 -0.062 0.000 0.999 520 G CA 0.094 45.166 45.100 -0.047 0.000 0.649 520 G HN 0.403 nan 8.290 nan 0.000 0.489 521 Q N 0.788 120.548 119.800 -0.067 0.000 2.274 521 Q HA 0.567 4.908 4.340 0.002 0.000 0.260 521 Q C -0.521 175.389 176.000 -0.150 0.000 0.974 521 Q CA -0.583 55.169 55.803 -0.085 0.000 0.876 521 Q CB 1.649 30.360 28.738 -0.044 0.000 1.297 521 Q HN 0.513 nan 8.270 nan 0.000 0.446 522 E N 1.094 121.156 120.200 -0.231 0.000 2.366 522 E HA 0.086 4.438 4.350 0.002 0.000 0.266 522 E C -1.100 175.236 176.600 -0.440 0.000 1.051 522 E CA -0.282 55.830 56.400 -0.481 0.000 0.884 522 E CB 0.350 29.642 29.700 -0.680 0.000 1.006 522 E HN 0.473 nan 8.360 nan 0.000 0.417 523 Y N -1.053 118.996 120.300 -0.418 0.000 2.987 523 Y HA -0.218 4.333 4.550 0.002 0.000 0.177 523 Y C -0.591 175.110 175.900 -0.331 0.000 1.560 523 Y CA -0.719 56.925 58.100 -0.759 0.000 0.893 523 Y CB -1.698 36.408 38.460 -0.590 0.000 1.372 523 Y HN 0.175 nan 8.280 nan 0.000 0.397 524 V N 2.074 121.950 119.914 -0.063 0.000 2.439 524 V HA 0.495 4.617 4.120 0.002 0.000 0.282 524 V C 0.297 176.586 176.094 0.324 0.000 1.039 524 V CA -0.918 61.467 62.300 0.143 0.000 0.913 524 V CB 1.792 33.667 31.823 0.086 0.000 0.983 524 V HN 0.192 nan 8.190 nan 0.000 0.460 525 V N 4.004 124.078 119.914 0.267 0.000 2.409 525 V HA 0.405 4.527 4.120 0.002 0.000 0.291 525 V C 0.025 176.158 176.094 0.066 0.000 1.020 525 V CA -0.607 61.787 62.300 0.157 0.000 0.848 525 V CB 1.552 33.452 31.823 0.127 0.000 0.990 525 V HN 0.929 nan 8.190 nan 0.000 0.430 526 E N 4.211 124.395 120.200 -0.026 0.000 2.081 526 E HA 0.414 4.766 4.350 0.002 0.000 0.276 526 E C -1.462 175.041 176.600 -0.163 0.000 0.950 526 E CA -0.525 55.828 56.400 -0.078 0.000 0.776 526 E CB 0.700 30.387 29.700 -0.021 0.000 1.094 526 E HN 0.531 nan 8.360 nan 0.000 0.402 527 F N 2.747 122.597 119.950 -0.166 0.000 2.394 527 F HA 0.244 4.772 4.527 0.002 0.000 0.340 527 F C 0.342 176.186 175.800 0.073 0.000 1.105 527 F CA -0.392 57.612 58.000 0.006 0.000 1.124 527 F CB 1.200 40.251 39.000 0.086 0.000 1.145 527 F HN 0.400 nan 8.300 nan 0.000 0.505 528 D N 4.443 125.122 120.400 0.467 0.000 2.337 528 D HA 0.384 5.026 4.640 0.002 0.000 0.238 528 D C -1.425 175.199 176.300 0.541 0.000 1.331 528 D CA -0.149 54.120 54.000 0.448 0.000 0.967 528 D CB 0.418 41.439 40.800 0.369 0.000 1.382 528 D HN 0.295 nan 8.370 nan 0.000 0.549 529 F N 0.651 120.709 119.950 0.179 0.000 2.713 529 F HA 0.563 5.091 4.527 0.002 0.000 0.311 529 F C -1.900 173.930 175.800 0.050 0.000 1.141 529 F CA -1.371 56.653 58.000 0.040 0.000 0.939 529 F CB 1.092 39.958 39.000 -0.223 0.000 1.325 529 F HN -0.076 nan 8.300 nan 0.000 0.453 530 L N 2.667 123.879 121.223 -0.017 0.000 2.265 530 L HA 0.650 4.992 4.340 0.002 0.000 0.288 530 L C 0.663 177.492 176.870 -0.068 0.000 1.058 530 L CA -0.401 54.391 54.840 -0.080 0.000 0.809 530 L CB 0.902 42.975 42.059 0.022 0.000 1.179 530 L HN 1.006 nan 8.230 nan 0.000 0.429 531 G N 2.529 111.225 108.800 -0.173 0.000 2.630 531 G HA2 0.190 4.152 3.960 0.002 0.000 0.223 531 G HA3 0.190 4.152 3.960 0.002 0.000 0.223 531 G C -0.500 174.404 174.900 0.006 0.000 1.434 531 G CA -0.641 44.424 45.100 -0.058 0.000 1.057 531 G HN 0.557 nan 8.290 nan 0.000 0.570 532 K N 0.398 120.810 120.400 0.019 0.000 2.489 532 K HA 0.032 4.353 4.320 0.002 0.000 0.278 532 K C -0.338 176.275 176.600 0.022 0.000 1.000 532 K CA 0.572 56.879 56.287 0.034 0.000 1.012 532 K CB 0.087 32.610 32.500 0.039 0.000 0.903 532 K HN 0.516 nan 8.250 nan 0.000 0.485 533 D N 2.311 122.729 120.400 0.031 0.000 2.945 533 D HA -0.166 4.476 4.640 0.002 0.000 0.225 533 D C -0.519 175.789 176.300 0.014 0.000 1.158 533 D CA 1.300 55.312 54.000 0.020 0.000 0.805 533 D CB -1.355 39.450 40.800 0.009 0.000 1.098 533 D HN 0.733 nan 8.370 nan 0.000 0.426 534 S N -1.739 113.973 115.700 0.020 0.000 3.445 534 S HA -0.265 4.206 4.470 0.002 0.000 0.319 534 S C 0.615 175.209 174.600 -0.010 0.000 1.209 534 S CA 0.838 59.047 58.200 0.014 0.000 0.934 534 S CB -1.243 61.974 63.200 0.028 0.000 0.999 534 S HN 0.575 nan 8.310 nan 0.000 0.582 535 I N 1.708 122.262 120.570 -0.026 0.000 2.396 535 I HA 0.187 4.359 4.170 0.002 0.000 0.289 535 I C 0.869 176.931 176.117 -0.093 0.000 1.056 535 I CA -0.223 61.053 61.300 -0.040 0.000 1.365 535 I CB 0.712 38.700 38.000 -0.020 0.000 1.407 535 I HN 0.161 nan 8.210 nan 0.000 0.509 536 R N 6.403 126.858 120.500 -0.076 0.000 2.442 536 R HA 0.103 4.445 4.340 0.002 0.000 0.291 536 R C -1.279 174.978 176.300 -0.072 0.000 1.069 536 R CA -0.072 55.966 56.100 -0.104 0.000 1.022 536 R CB 0.445 30.722 30.300 -0.038 0.000 0.976 536 R HN 0.567 nan 8.270 nan 0.000 0.443 537 Y N 5.201 125.257 120.300 -0.407 0.000 2.402 537 Y HA 0.216 4.767 4.550 0.001 0.000 0.332 537 Y C -1.589 174.284 175.900 -0.045 0.000 0.960 537 Y CA -1.035 56.876 58.100 -0.315 0.000 1.228 537 Y CB 0.754 38.884 38.460 -0.550 0.000 1.120 537 Y HN 0.618 nan 8.280 nan 0.000 0.491 538 Y N 6.209 126.311 120.300 -0.330 0.000 2.369 538 Y HA 0.400 4.950 4.550 0.001 0.000 0.337 538 Y C -1.160 174.504 175.900 -0.393 0.000 0.961 538 Y CA -0.831 57.133 58.100 -0.227 0.000 1.186 538 Y CB 0.789 39.184 38.460 -0.109 0.000 1.139 538 Y HN 0.693 nan 8.280 nan 0.000 0.494 539 N N 4.438 122.812 118.700 -0.543 0.000 2.500 539 N HA 0.293 5.035 4.740 0.002 0.000 0.291 539 N C -1.770 173.622 175.510 -0.196 0.000 1.092 539 N CA -0.759 52.019 53.050 -0.454 0.000 0.890 539 N CB 1.075 39.114 38.487 -0.747 0.000 1.466 539 N HN 0.414 nan 8.380 nan 0.000 0.507 540 K N 1.944 122.237 120.400 -0.179 0.000 2.267 540 K HA 0.430 4.751 4.320 0.002 0.000 0.282 540 K C -1.240 175.367 176.600 0.012 0.000 1.078 540 K CA -0.562 55.683 56.287 -0.070 0.000 0.903 540 K CB 1.806 34.256 32.500 -0.082 0.000 1.111 540 K HN 0.125 nan 8.250 nan 0.000 0.475 541 V N 5.688 125.662 119.914 0.100 0.000 2.525 541 V HA 0.321 4.442 4.120 0.002 0.000 0.299 541 V C -2.671 173.528 176.094 0.175 0.000 1.034 541 V CA -2.549 59.828 62.300 0.129 0.000 0.863 541 V CB 2.114 34.020 31.823 0.138 0.000 0.999 541 V HN 0.522 nan 8.190 nan 0.000 0.423 542 P HA 0.240 nan 4.420 nan 0.000 0.275 542 P C -0.263 177.167 177.300 0.217 0.000 1.276 542 P CA 0.261 63.445 63.100 0.141 0.000 0.782 542 P CB 0.881 32.632 31.700 0.085 0.000 0.851 543 V N 1.479 121.551 119.914 0.263 0.000 3.488 543 V HA 0.515 4.637 4.120 0.002 0.000 0.291 543 V C 0.362 176.581 176.094 0.209 0.000 1.163 543 V CA -0.613 61.869 62.300 0.304 0.000 0.971 543 V CB 0.737 32.766 31.823 0.343 0.000 1.245 543 V HN 0.219 nan 8.190 nan 0.000 0.456 544 E N -0.225 120.023 120.200 0.081 0.000 2.312 544 E HA 0.241 4.592 4.350 0.002 0.000 0.259 544 E C 0.550 177.063 176.600 -0.146 0.000 1.122 544 E CA -0.619 55.799 56.400 0.030 0.000 0.922 544 E CB 1.341 31.063 29.700 0.037 0.000 1.109 544 E HN 0.655 nan 8.360 nan 0.000 0.442 545 K N 0.666 120.957 120.400 -0.182 0.000 2.002 545 K HA -0.118 4.203 4.320 0.002 0.000 0.209 545 K C 1.600 177.970 176.600 -0.384 0.000 1.048 545 K CA 1.032 57.027 56.287 -0.487 0.000 0.930 545 K CB 0.158 32.514 32.500 -0.241 0.000 0.714 545 K HN 0.196 nan 8.250 nan 0.000 0.438 546 R N 0.643 121.003 120.500 -0.233 0.000 2.328 546 R HA -0.041 4.300 4.340 0.002 0.000 0.207 546 R C 1.956 177.990 176.300 -0.444 0.000 1.056 546 R CA 0.476 56.444 56.100 -0.219 0.000 1.016 546 R CB -0.298 30.008 30.300 0.009 0.000 0.872 546 R HN 0.173 nan 8.270 nan 0.000 0.471 547 V N -0.405 119.155 119.914 -0.590 0.000 2.436 547 V HA -0.084 4.037 4.120 0.002 0.000 0.240 547 V C 1.887 177.779 176.094 -0.338 0.000 1.040 547 V CA 0.839 62.730 62.300 -0.681 0.000 1.052 547 V CB -0.666 30.713 31.823 -0.740 0.000 0.707 547 V HN 0.047 nan 8.190 nan 0.000 0.469 548 F N 1.324 121.047 119.950 -0.378 0.000 2.202 548 F HA -0.130 4.400 4.527 0.004 0.000 0.301 548 F C 2.329 177.941 175.800 -0.313 0.000 1.082 548 F CA 1.525 59.355 58.000 -0.282 0.000 1.313 548 F CB -0.003 38.822 39.000 -0.292 0.000 1.024 548 F HN -0.031 nan 8.300 nan 0.000 0.495 549 K N -0.085 120.181 120.400 -0.224 0.000 2.228 549 K HA -0.054 4.267 4.320 0.002 0.000 0.202 549 K C 1.739 178.108 176.600 -0.385 0.000 1.051 549 K CA 0.606 56.738 56.287 -0.258 0.000 0.960 549 K CB -0.589 31.794 32.500 -0.195 0.000 0.743 549 K HN 0.351 nan 8.250 nan 0.000 0.458 550 N N 0.977 119.387 118.700 -0.484 0.000 2.250 550 N HA -0.003 4.739 4.740 0.002 0.000 0.181 550 N C 1.822 176.587 175.510 -1.241 0.000 1.017 550 N CA 0.522 53.117 53.050 -0.759 0.000 0.866 550 N CB 0.129 38.239 38.487 -0.628 0.000 0.985 550 N HN 0.113 nan 8.380 nan 0.000 0.429 551 L N 1.170 121.916 121.223 -0.795 0.000 2.275 551 L HA -0.116 4.225 4.340 0.002 0.000 0.215 551 L C 2.220 178.784 176.870 -0.509 0.000 1.119 551 L CA 0.785 55.274 54.840 -0.586 0.000 0.790 551 L CB -0.163 41.694 42.059 -0.336 0.000 0.919 551 L HN 0.160 nan 8.230 nan 0.000 0.443 552 Q N -0.596 118.890 119.800 -0.523 0.000 2.137 552 Q HA -0.131 4.210 4.340 0.002 0.000 0.198 552 Q C 2.139 177.958 176.000 -0.302 0.000 0.960 552 Q CA 0.917 56.493 55.803 -0.378 0.000 0.847 552 Q CB 0.051 28.587 28.738 -0.336 0.000 0.915 552 Q HN 0.356 nan 8.270 nan 0.000 0.448 553 L N -0.591 120.394 121.223 -0.398 0.000 2.291 553 L HA -0.093 4.248 4.340 0.002 0.000 0.214 553 L C 1.542 178.375 176.870 -0.063 0.000 1.120 553 L CA 1.308 55.996 54.840 -0.255 0.000 0.799 553 L CB -0.150 41.734 42.059 -0.291 0.000 0.925 553 L HN 0.158 nan 8.230 nan 0.000 0.446 554 F N -1.788 118.080 119.950 -0.138 0.000 2.473 554 F HA 0.067 4.595 4.527 0.002 0.000 0.294 554 F C 2.092 177.790 175.800 -0.169 0.000 1.103 554 F CA 0.467 58.377 58.000 -0.151 0.000 1.442 554 F CB -0.854 38.016 39.000 -0.218 0.000 1.097 554 F HN 0.024 nan 8.300 nan 0.000 0.547 555 M N -0.386 119.196 119.600 -0.030 0.000 2.495 555 M HA 0.046 4.527 4.480 0.002 0.000 0.237 555 M C 0.237 176.489 176.300 -0.080 0.000 1.131 555 M CA 0.059 55.307 55.300 -0.087 0.000 1.032 555 M CB -0.078 32.432 32.600 -0.150 0.000 1.513 555 M HN -0.175 nan 8.290 nan 0.000 0.488 556 E N 2.708 122.870 120.200 -0.064 0.000 2.384 556 E HA -0.062 4.290 4.350 0.002 0.000 0.266 556 E C 0.459 177.036 176.600 -0.038 0.000 1.012 556 E CA 0.447 56.813 56.400 -0.057 0.000 0.901 556 E CB 0.183 29.853 29.700 -0.050 0.000 0.967 556 E HN 0.425 nan 8.360 nan 0.000 0.435 557 N N 2.255 120.931 118.700 -0.040 0.000 2.678 557 N HA -0.312 4.430 4.740 0.002 0.000 0.249 557 N C -1.053 174.438 175.510 -0.032 0.000 1.119 557 N CA 0.959 53.990 53.050 -0.032 0.000 0.718 557 N CB -1.111 37.363 38.487 -0.023 0.000 1.060 557 N HN 0.423 nan 8.380 nan 0.000 0.552 558 K N -0.056 120.319 120.400 -0.041 0.000 2.318 558 K HA 0.346 4.667 4.320 0.002 0.000 0.249 558 K C 0.053 176.622 176.600 -0.051 0.000 0.942 558 K CA -0.764 55.497 56.287 -0.043 0.000 0.808 558 K CB 1.645 34.116 32.500 -0.049 0.000 1.189 558 K HN 0.059 nan 8.250 nan 0.000 0.428 559 Q N 0.953 120.724 119.800 -0.048 0.000 2.256 559 Q HA 0.171 4.512 4.340 0.002 0.000 0.232 559 Q C -1.853 174.107 176.000 -0.067 0.000 0.965 559 Q CA -1.769 54.004 55.803 -0.050 0.000 0.908 559 Q CB 0.751 29.466 28.738 -0.039 0.000 1.209 559 Q HN 0.294 nan 8.270 nan 0.000 0.489 560 P HA -0.138 nan 4.420 nan 0.000 0.218 560 P C 0.288 177.520 177.300 -0.114 0.000 1.148 560 P CA 1.280 64.321 63.100 -0.098 0.000 0.822 560 P CB 0.381 32.031 31.700 -0.084 0.000 0.784 561 E N -0.965 119.188 120.200 -0.079 0.000 2.427 561 E HA -0.032 4.319 4.350 0.002 0.000 0.196 561 E C 0.264 176.831 176.600 -0.055 0.000 1.028 561 E CA 0.516 56.876 56.400 -0.067 0.000 0.864 561 E CB -0.420 29.258 29.700 -0.037 0.000 0.813 561 E HN 0.361 nan 8.360 nan 0.000 0.514 562 D N 1.238 121.603 120.400 -0.058 0.000 2.264 562 D HA 0.059 4.700 4.640 0.002 0.000 0.249 562 D C -0.373 175.896 176.300 -0.052 0.000 1.070 562 D CA -0.195 53.778 54.000 -0.045 0.000 0.912 562 D CB 0.800 41.575 40.800 -0.041 0.000 1.193 562 D HN -0.076 nan 8.370 nan 0.000 0.427 563 D N 1.569 121.953 120.400 -0.028 0.000 2.358 563 D HA -0.019 4.622 4.640 0.002 0.000 0.258 563 D C 1.396 177.658 176.300 -0.062 0.000 1.223 563 D CA -0.264 53.725 54.000 -0.018 0.000 0.886 563 D CB 1.356 42.168 40.800 0.020 0.000 1.120 563 D HN 0.243 nan 8.370 nan 0.000 0.482 564 L N 3.880 125.026 121.223 -0.129 0.000 1.997 564 L HA -0.178 4.163 4.340 0.002 0.000 0.216 564 L C 0.571 177.233 176.870 -0.346 0.000 1.074 564 L CA 1.839 56.509 54.840 -0.283 0.000 0.763 564 L CB -0.292 41.486 42.059 -0.468 0.000 0.890 564 L HN 0.211 nan 8.230 nan 0.000 0.434 565 F N 1.869 121.749 119.950 -0.115 0.000 2.425 565 F HA 0.250 4.777 4.527 0.001 0.000 0.354 565 F C 0.559 176.267 175.800 -0.155 0.000 1.162 565 F CA -1.673 56.195 58.000 -0.220 0.000 1.250 565 F CB -0.809 38.072 39.000 -0.198 0.000 1.579 565 F HN 0.244 nan 8.300 nan 0.000 0.589 566 D N 0.993 121.396 120.400 0.006 0.000 2.433 566 D HA 0.227 4.868 4.640 0.002 0.000 0.255 566 D C 0.579 176.866 176.300 -0.020 0.000 1.226 566 D CA -0.528 53.471 54.000 -0.002 0.000 1.015 566 D CB 0.556 41.348 40.800 -0.014 0.000 1.091 566 D HN 0.452 nan 8.370 nan 0.000 0.527 567 R N -2.234 118.254 120.500 -0.020 0.000 3.758 567 R HA -0.210 4.131 4.340 0.002 0.000 0.299 567 R C -0.762 175.510 176.300 -0.047 0.000 1.182 567 R CA 0.447 56.529 56.100 -0.031 0.000 0.809 567 R CB -1.773 28.505 30.300 -0.036 0.000 1.249 567 R HN 0.492 nan 8.270 nan 0.000 0.497 568 L N -0.132 121.068 121.223 -0.039 0.000 2.612 568 L HA 0.511 4.852 4.340 0.002 0.000 0.256 568 L C -1.073 175.778 176.870 -0.032 0.000 0.949 568 L CA -0.619 54.184 54.840 -0.061 0.000 0.867 568 L CB 1.805 43.790 42.059 -0.124 0.000 1.417 568 L HN 0.250 nan 8.230 nan 0.000 0.414 569 N N 0.392 119.070 118.700 -0.036 0.000 3.587 569 N HA 0.292 5.033 4.740 0.002 0.000 0.339 569 N C -0.174 175.324 175.510 -0.020 0.000 1.636 569 N CA 0.035 53.077 53.050 -0.013 0.000 0.788 569 N CB 0.862 39.350 38.487 0.001 0.000 2.205 569 N HN 0.552 nan 8.380 nan 0.000 0.600 570 T N -3.188 111.365 114.554 -0.000 0.000 2.978 570 T HA 0.150 4.501 4.350 0.002 0.000 0.262 570 T C 1.927 176.634 174.700 0.011 0.000 1.063 570 T CA 1.090 63.194 62.100 0.006 0.000 1.140 570 T CB -0.822 68.058 68.868 0.021 0.000 0.886 570 T HN 0.643 nan 8.240 nan 0.000 0.470 571 G N 1.273 110.079 108.800 0.010 0.000 2.421 571 G HA2 0.053 4.014 3.960 0.002 0.000 0.217 571 G HA3 0.053 4.014 3.960 0.002 0.000 0.217 571 G C 1.483 176.390 174.900 0.013 0.000 1.143 571 G CA 0.274 45.382 45.100 0.014 0.000 0.784 571 G HN 0.520 nan 8.290 nan 0.000 0.541 572 I N -0.043 120.528 120.570 0.001 0.000 2.353 572 I HA -0.035 4.136 4.170 0.002 0.000 0.248 572 I C 2.469 178.591 176.117 0.007 0.000 1.119 572 I CA 0.338 61.636 61.300 -0.004 0.000 1.417 572 I CB 0.023 38.008 38.000 -0.026 0.000 1.078 572 I HN 0.183 nan 8.210 nan 0.000 0.421 573 L N 0.917 122.139 121.223 -0.002 0.000 2.044 573 L HA -0.125 4.217 4.340 0.002 0.000 0.205 573 L C 2.001 178.911 176.870 0.067 0.000 1.075 573 L CA 1.924 56.773 54.840 0.014 0.000 0.747 573 L CB -0.872 41.170 42.059 -0.030 0.000 0.903 573 L HN 0.153 nan 8.230 nan 0.000 0.435 574 N N -0.063 118.668 118.700 0.052 0.000 2.309 574 N HA -0.176 4.566 4.740 0.002 0.000 0.182 574 N C 1.781 177.325 175.510 0.057 0.000 1.018 574 N CA 0.918 54.004 53.050 0.059 0.000 0.876 574 N CB -0.150 38.364 38.487 0.045 0.000 0.972 574 N HN 0.289 nan 8.380 nan 0.000 0.434 575 K N 0.361 120.798 120.400 0.061 0.000 2.103 575 K HA -0.061 4.260 4.320 0.002 0.000 0.204 575 K C 1.956 178.613 176.600 0.096 0.000 1.052 575 K CA 1.119 57.442 56.287 0.060 0.000 0.945 575 K CB -0.344 32.185 32.500 0.049 0.000 0.722 575 K HN 0.374 nan 8.250 nan 0.000 0.443 576 H N -0.348 118.729 119.070 0.011 0.000 2.395 576 H HA 0.007 4.564 4.556 0.002 0.000 0.299 576 H C 1.600 176.951 175.328 0.037 0.000 1.070 576 H CA 1.275 57.333 56.048 0.016 0.000 1.356 576 H CB 0.221 29.986 29.762 0.005 0.000 1.401 576 H HN 0.133 nan 8.280 nan 0.000 0.524 577 L N 0.685 121.900 121.223 -0.014 0.000 2.362 577 L HA -0.126 4.215 4.340 0.002 0.000 0.219 577 L C 2.418 179.271 176.870 -0.028 0.000 1.134 577 L CA 0.649 55.472 54.840 -0.029 0.000 0.807 577 L CB -0.098 42.020 42.059 0.098 0.000 0.927 577 L HN 0.268 nan 8.230 nan 0.000 0.447 578 Q N -0.245 119.547 119.800 -0.013 0.000 2.302 578 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 578 Q C 1.251 177.236 176.000 -0.025 0.000 0.936 578 Q CA 1.075 56.870 55.803 -0.012 0.000 0.886 578 Q CB 0.273 29.013 28.738 0.004 0.000 0.986 578 Q HN 0.312 nan 8.270 nan 0.000 0.487 579 D N -0.640 119.741 120.400 -0.031 0.000 2.325 579 D HA 0.104 4.745 4.640 0.002 0.000 0.225 579 D C 0.799 177.058 176.300 -0.069 0.000 1.096 579 D CA 0.143 54.127 54.000 -0.026 0.000 0.844 579 D CB 0.705 41.520 40.800 0.024 0.000 0.925 579 D HN 0.299 nan 8.370 nan 0.000 0.513 580 L N -0.810 120.344 121.223 -0.114 0.000 2.577 580 L HA 0.327 4.668 4.340 0.002 0.000 0.225 580 L C 0.530 177.355 176.870 -0.074 0.000 1.053 580 L CA 0.304 55.070 54.840 -0.124 0.000 0.866 580 L CB 0.849 42.796 42.059 -0.187 0.000 1.132 580 L HN -0.073 nan 8.230 nan 0.000 0.486 581 M N -0.125 119.437 119.600 -0.063 0.000 2.449 581 M HA 0.221 4.702 4.480 0.002 0.000 0.291 581 M C -1.618 174.653 176.300 -0.049 0.000 1.148 581 M CA -0.633 54.632 55.300 -0.058 0.000 0.925 581 M CB 2.134 34.691 32.600 -0.073 0.000 1.767 581 M HN -0.184 nan 8.290 nan 0.000 0.503 582 E N 1.947 122.120 120.200 -0.045 0.000 2.299 582 E HA 0.492 4.844 4.350 0.002 0.000 0.272 582 E C 0.945 177.519 176.600 -0.042 0.000 1.043 582 E CA 1.436 57.813 56.400 -0.038 0.000 0.895 582 E CB 0.422 30.100 29.700 -0.036 0.000 1.011 582 E HN 0.872 nan 8.360 nan 0.000 0.432 583 G N 2.336 111.115 108.800 -0.035 0.000 2.225 583 G HA2 -0.303 3.658 3.960 0.002 0.000 0.254 583 G HA3 -0.303 3.658 3.960 0.002 0.000 0.254 583 G C -0.003 174.875 174.900 -0.037 0.000 0.988 583 G CA -0.009 45.070 45.100 -0.036 0.000 0.625 583 G HN 0.466 nan 8.290 nan 0.000 0.527 584 L N 3.136 124.334 121.223 -0.042 0.000 2.477 584 L HA 0.608 4.950 4.340 0.002 0.000 0.272 584 L C 0.775 177.648 176.870 0.006 0.000 1.157 584 L CA 1.181 55.993 54.840 -0.047 0.000 0.889 584 L CB 0.572 42.594 42.059 -0.061 0.000 1.158 584 L HN 0.495 nan 8.230 nan 0.000 0.473 585 T N 1.626 116.193 114.554 0.022 0.000 2.883 585 T HA 0.614 4.966 4.350 0.002 0.000 0.296 585 T C 0.919 175.708 174.700 0.148 0.000 1.117 585 T CA -0.353 61.791 62.100 0.072 0.000 1.006 585 T CB 1.424 70.318 68.868 0.043 0.000 1.191 585 T HN 0.557 nan 8.240 nan 0.000 0.508 586 A N 0.813 123.746 122.820 0.187 0.000 2.139 586 A HA -0.127 4.194 4.320 0.002 0.000 0.221 586 A C 2.033 179.780 177.584 0.272 0.000 1.159 586 A CA 1.923 54.126 52.037 0.276 0.000 0.662 586 A CB -0.893 18.199 19.000 0.152 0.000 0.796 586 A HN 0.937 nan 8.150 nan 0.000 0.463 587 K N -0.633 119.864 120.400 0.161 0.000 2.400 587 K HA 0.145 4.467 4.320 0.002 0.000 0.194 587 K C 0.986 177.657 176.600 0.119 0.000 1.033 587 K CA 0.944 57.310 56.287 0.132 0.000 1.021 587 K CB -0.097 32.452 32.500 0.081 0.000 0.808 587 K HN 0.143 nan 8.250 nan 0.000 0.505 588 V N 0.772 120.727 119.914 0.067 0.000 2.809 588 V HA -0.110 4.012 4.120 0.002 0.000 0.256 588 V C 1.472 177.552 176.094 -0.023 0.000 1.080 588 V CA 1.211 63.499 62.300 -0.020 0.000 1.102 588 V CB -0.818 30.912 31.823 -0.155 0.000 0.705 588 V HN 0.253 nan 8.190 nan 0.000 0.475 589 F N 0.299 120.344 119.950 0.157 0.000 2.661 589 F HA 0.040 4.568 4.527 0.002 0.000 0.298 589 F C 2.371 178.278 175.800 0.179 0.000 1.137 589 F CA 0.816 58.935 58.000 0.198 0.000 1.454 589 F CB -0.073 39.015 39.000 0.146 0.000 1.103 589 F HN 0.067 nan 8.300 nan 0.000 0.577 590 R N -1.294 119.365 120.500 0.265 0.000 2.175 590 R HA 0.073 4.415 4.340 0.002 0.000 0.202 590 R C 1.840 178.222 176.300 0.138 0.000 1.018 590 R CA 1.197 57.397 56.100 0.167 0.000 1.029 590 R CB -0.670 29.702 30.300 0.120 0.000 0.959 590 R HN 0.128 nan 8.270 nan 0.000 0.480 591 T N 1.121 115.774 114.554 0.165 0.000 2.770 591 T HA -0.167 4.184 4.350 0.002 0.000 0.263 591 T C 1.496 176.301 174.700 0.174 0.000 1.039 591 T CA 1.276 63.489 62.100 0.188 0.000 1.142 591 T CB -0.414 68.578 68.868 0.205 0.000 0.868 591 T HN 0.230 nan 8.240 nan 0.000 0.435 592 Y N 2.580 122.979 120.300 0.166 0.000 2.070 592 Y HA -0.159 4.392 4.550 0.002 0.000 0.279 592 Y C 2.037 178.018 175.900 0.134 0.000 1.134 592 Y CA 1.473 59.707 58.100 0.223 0.000 1.113 592 Y CB -1.022 37.539 38.460 0.169 0.000 0.981 592 Y HN 0.166 nan 8.280 nan 0.000 0.487 593 N N -0.033 118.550 118.700 -0.194 0.000 2.417 593 N HA -0.189 4.552 4.740 0.002 0.000 0.187 593 N C 1.656 177.048 175.510 -0.196 0.000 1.027 593 N CA 0.893 53.816 53.050 -0.212 0.000 0.891 593 N CB -0.222 38.317 38.487 0.086 0.000 0.956 593 N HN 0.557 nan 8.380 nan 0.000 0.442 594 A N -0.457 122.271 122.820 -0.153 0.000 1.901 594 A HA 0.116 4.438 4.320 0.002 0.000 0.210 594 A C 2.245 179.690 177.584 -0.232 0.000 1.208 594 A CA 0.632 52.590 52.037 -0.132 0.000 0.644 594 A CB -0.311 18.668 19.000 -0.036 0.000 0.863 594 A HN 0.126 nan 8.150 nan 0.000 0.454 595 S N -0.210 115.282 115.700 -0.346 0.000 2.383 595 S HA -0.111 4.360 4.470 0.002 0.000 0.227 595 S C 1.824 176.044 174.600 -0.633 0.000 1.026 595 S CA 1.432 59.266 58.200 -0.611 0.000 0.981 595 S CB -0.320 62.215 63.200 -1.107 0.000 0.818 595 S HN 0.475 nan 8.310 nan 0.000 0.472 596 I N 1.619 121.856 120.570 -0.555 0.000 2.353 596 I HA -0.118 4.053 4.170 0.002 0.000 0.248 596 I C 2.103 178.108 176.117 -0.187 0.000 1.119 596 I CA 1.430 62.556 61.300 -0.290 0.000 1.417 596 I CB -0.615 37.171 38.000 -0.356 0.000 1.078 596 I HN 0.162 nan 8.210 nan 0.000 0.421 597 T N 0.663 115.089 114.554 -0.213 0.000 2.915 597 T HA -0.116 4.235 4.350 0.002 0.000 0.269 597 T C 1.744 176.362 174.700 -0.136 0.000 1.071 597 T CA 1.415 63.433 62.100 -0.137 0.000 1.132 597 T CB -0.282 68.513 68.868 -0.123 0.000 0.878 597 T HN 0.280 nan 8.240 nan 0.000 0.479 598 L N 0.854 121.970 121.223 -0.178 0.000 2.109 598 L HA 0.087 4.428 4.340 0.002 0.000 0.207 598 L C 2.503 179.300 176.870 -0.122 0.000 1.086 598 L CA 1.662 56.391 54.840 -0.185 0.000 0.760 598 L CB -0.510 41.418 42.059 -0.217 0.000 0.910 598 L HN 0.149 nan 8.230 nan 0.000 0.437 599 Q N -1.001 118.747 119.800 -0.087 0.000 2.046 599 Q HA -0.240 4.101 4.340 0.002 0.000 0.200 599 Q C 2.239 178.259 176.000 0.033 0.000 0.975 599 Q CA 1.876 57.683 55.803 0.008 0.000 0.836 599 Q CB -0.081 28.683 28.738 0.043 0.000 0.896 599 Q HN 0.631 nan 8.270 nan 0.000 0.428 600 Q N -0.534 119.270 119.800 0.007 0.000 2.050 600 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 600 Q C 2.167 178.175 176.000 0.014 0.000 0.980 600 Q CA 1.262 57.078 55.803 0.022 0.000 0.840 600 Q CB 0.053 28.798 28.738 0.010 0.000 0.898 600 Q HN 0.375 nan 8.270 nan 0.000 0.424 601 Q N 0.090 119.876 119.800 -0.024 0.000 2.297 601 Q HA -0.038 4.304 4.340 0.002 0.000 0.204 601 Q C 2.028 178.008 176.000 -0.032 0.000 0.962 601 Q CA 0.847 56.625 55.803 -0.042 0.000 0.879 601 Q CB 0.106 28.790 28.738 -0.090 0.000 0.947 601 Q HN 0.436 nan 8.270 nan 0.000 0.462 602 L N -0.050 121.169 121.223 -0.006 0.000 2.209 602 L HA -0.072 4.269 4.340 0.002 0.000 0.207 602 L C 2.079 179.059 176.870 0.183 0.000 1.094 602 L CA 0.739 55.617 54.840 0.064 0.000 0.790 602 L CB -0.085 42.027 42.059 0.088 0.000 0.932 602 L HN 0.058 nan 8.230 nan 0.000 0.447 603 K N -0.224 120.273 120.400 0.162 0.000 2.515 603 K HA -0.118 4.203 4.320 0.002 0.000 0.196 603 K C 1.484 178.151 176.600 0.113 0.000 1.038 603 K CA 0.804 57.195 56.287 0.175 0.000 0.967 603 K CB 0.200 32.782 32.500 0.136 0.000 0.780 603 K HN 0.373 nan 8.250 nan 0.000 0.483 604 E N -0.599 119.642 120.200 0.068 0.000 2.290 604 E HA 0.054 4.405 4.350 0.002 0.000 0.199 604 E C 1.182 177.786 176.600 0.006 0.000 0.912 604 E CA 0.182 56.602 56.400 0.033 0.000 0.924 604 E CB 0.397 30.107 29.700 0.017 0.000 0.901 604 E HN 0.083 nan 8.360 nan 0.000 0.487 605 L N 1.043 122.265 121.223 -0.003 0.000 2.592 605 L HA 0.092 4.433 4.340 0.002 0.000 0.227 605 L C 0.202 177.036 176.870 -0.059 0.000 1.127 605 L CA 0.469 55.290 54.840 -0.031 0.000 0.884 605 L CB 0.574 42.606 42.059 -0.046 0.000 1.065 605 L HN -0.059 nan 8.230 nan 0.000 0.457 606 T N 0.713 115.217 114.554 -0.084 0.000 2.811 606 T HA 0.576 4.927 4.350 0.002 0.000 0.309 606 T C 0.198 174.635 174.700 -0.439 0.000 1.005 606 T CA -0.457 61.450 62.100 -0.321 0.000 0.955 606 T CB 1.187 69.719 68.868 -0.560 0.000 0.970 606 T HN 0.129 nan 8.240 nan 0.000 0.496 607 A N 5.078 127.697 122.820 -0.334 0.000 2.320 607 A HA 0.567 4.889 4.320 0.002 0.000 0.287 607 A C -1.351 176.062 177.584 -0.285 0.000 1.181 607 A CA -1.738 50.164 52.037 -0.225 0.000 0.831 607 A CB 0.394 19.324 19.000 -0.117 0.000 1.102 607 A HN 0.441 nan 8.150 nan 0.000 0.513 608 P HA -0.152 nan 4.420 nan 0.000 0.221 608 P C 0.100 177.433 177.300 0.056 0.000 1.145 608 P CA 1.710 64.864 63.100 0.090 0.000 0.795 608 P CB 0.123 31.960 31.700 0.229 0.000 0.775 609 D N -2.244 118.155 120.400 -0.002 0.000 2.350 609 D HA -0.003 4.638 4.640 0.002 0.000 0.213 609 D C 0.449 176.737 176.300 -0.019 0.000 1.031 609 D CA 0.035 54.036 54.000 0.000 0.000 0.861 609 D CB -0.515 40.285 40.800 0.001 0.000 0.926 609 D HN 0.180 nan 8.370 nan 0.000 0.520 610 E N 1.462 121.630 120.200 -0.053 0.000 2.390 610 E HA 0.090 4.441 4.350 0.002 0.000 0.261 610 E C 0.451 177.028 176.600 -0.038 0.000 1.076 610 E CA -0.506 55.861 56.400 -0.054 0.000 0.905 610 E CB 0.577 30.226 29.700 -0.085 0.000 0.984 610 E HN 0.296 nan 8.360 nan 0.000 0.427 611 N N 2.223 120.910 118.700 -0.023 0.000 2.379 611 N HA 0.044 4.785 4.740 0.002 0.000 0.260 611 N C 1.004 176.508 175.510 -0.009 0.000 1.254 611 N CA -0.213 52.830 53.050 -0.011 0.000 0.958 611 N CB 0.738 39.222 38.487 -0.005 0.000 1.208 611 N HN 0.426 nan 8.380 nan 0.000 0.532 612 I N -0.076 120.494 120.570 0.001 0.000 2.118 612 I HA -0.198 3.974 4.170 0.002 0.000 0.241 612 I C -0.710 175.428 176.117 0.035 0.000 1.070 612 I CA 1.542 62.849 61.300 0.013 0.000 1.327 612 I CB -1.343 36.664 38.000 0.011 0.000 1.034 612 I HN 0.447 nan 8.210 nan 0.000 0.405 613 P HA -0.116 nan 4.420 nan 0.000 0.222 613 P C 1.210 178.529 177.300 0.032 0.000 1.147 613 P CA 1.398 64.516 63.100 0.031 0.000 0.790 613 P CB 0.016 31.727 31.700 0.018 0.000 0.780 614 A N -0.469 122.362 122.820 0.020 0.000 2.016 614 A HA -0.097 4.225 4.320 0.002 0.000 0.217 614 A C 2.023 179.622 177.584 0.026 0.000 1.162 614 A CA 1.173 53.216 52.037 0.009 0.000 0.662 614 A CB -0.692 18.302 19.000 -0.010 0.000 0.812 614 A HN 0.114 nan 8.150 nan 0.000 0.450 615 K N -0.346 120.088 120.400 0.056 0.000 2.155 615 K HA 0.101 4.423 4.320 0.002 0.000 0.203 615 K C 1.559 178.339 176.600 0.301 0.000 1.052 615 K CA 1.027 57.406 56.287 0.152 0.000 0.948 615 K CB -0.207 32.349 32.500 0.092 0.000 0.728 615 K HN 0.508 nan 8.250 nan 0.000 0.448 616 I N 1.445 122.136 120.570 0.202 0.000 2.315 616 I HA -0.249 3.922 4.170 0.002 0.000 0.248 616 I C 2.274 178.427 176.117 0.060 0.000 1.117 616 I CA 0.688 62.073 61.300 0.141 0.000 1.404 616 I CB -0.218 37.838 38.000 0.095 0.000 1.071 616 I HN 0.211 nan 8.210 nan 0.000 0.419 617 L N 0.495 121.739 121.223 0.036 0.000 2.079 617 L HA -0.195 4.146 4.340 0.002 0.000 0.210 617 L C 2.453 179.302 176.870 -0.035 0.000 1.081 617 L CA 1.998 56.836 54.840 -0.004 0.000 0.752 617 L CB -0.543 41.513 42.059 -0.006 0.000 0.896 617 L HN 0.240 nan 8.230 nan 0.000 0.433 618 S N -0.681 115.009 115.700 -0.016 0.000 2.368 618 S HA -0.223 4.249 4.470 0.002 0.000 0.224 618 S C 1.766 176.271 174.600 -0.157 0.000 1.029 618 S CA 1.263 59.432 58.200 -0.052 0.000 0.988 618 S CB -0.627 62.582 63.200 0.014 0.000 0.838 618 S HN 0.614 nan 8.310 nan 0.000 0.462 619 Y N 2.837 122.932 120.300 -0.343 0.000 2.242 619 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 619 Y C 1.769 177.469 175.900 -0.333 0.000 1.137 619 Y CA 1.298 59.064 58.100 -0.558 0.000 1.181 619 Y CB -0.692 37.235 38.460 -0.887 0.000 0.989 619 Y HN 0.287 nan 8.280 nan 0.000 0.527 620 N N -0.775 117.776 118.700 -0.249 0.000 2.216 620 N HA -0.132 4.610 4.740 0.002 0.000 0.183 620 N C 1.812 177.187 175.510 -0.225 0.000 1.017 620 N CA 0.655 53.577 53.050 -0.214 0.000 0.861 620 N CB -0.095 38.342 38.487 -0.082 0.000 0.986 620 N HN 0.108 nan 8.380 nan 0.000 0.428 621 R N 0.776 121.164 120.500 -0.186 0.000 2.115 621 R HA 0.042 4.384 4.340 0.002 0.000 0.230 621 R C 1.897 178.085 176.300 -0.187 0.000 1.111 621 R CA 0.884 56.894 56.100 -0.149 0.000 0.976 621 R CB -0.420 29.815 30.300 -0.108 0.000 0.870 621 R HN 0.263 nan 8.270 nan 0.000 0.445 622 A N 0.191 122.843 122.820 -0.279 0.000 1.975 622 A HA -0.086 4.236 4.320 0.002 0.000 0.215 622 A C 1.907 179.281 177.584 -0.350 0.000 1.170 622 A CA 1.095 52.949 52.037 -0.304 0.000 0.656 622 A CB -0.434 18.344 19.000 -0.370 0.000 0.821 622 A HN 0.372 nan 8.150 nan 0.000 0.449 623 N N -0.878 117.545 118.700 -0.461 0.000 2.171 623 N HA -0.129 4.612 4.740 0.002 0.000 0.184 623 N C 2.021 177.407 175.510 -0.206 0.000 1.021 623 N CA 0.956 53.768 53.050 -0.397 0.000 0.854 623 N CB -0.108 38.106 38.487 -0.455 0.000 0.994 623 N HN 0.448 nan 8.380 nan 0.000 0.426 624 R N 0.282 120.677 120.500 -0.176 0.000 2.091 624 R HA -0.081 4.261 4.340 0.002 0.000 0.238 624 R C 2.050 178.299 176.300 -0.085 0.000 1.136 624 R CA 1.406 57.444 56.100 -0.103 0.000 0.959 624 R CB -0.227 30.017 30.300 -0.094 0.000 0.856 624 R HN 0.229 nan 8.270 nan 0.000 0.437 625 A N -0.164 122.592 122.820 -0.106 0.000 1.978 625 A HA -0.111 4.211 4.320 0.002 0.000 0.220 625 A C 2.118 179.656 177.584 -0.077 0.000 1.170 625 A CA 1.572 53.559 52.037 -0.084 0.000 0.636 625 A CB -0.230 18.712 19.000 -0.095 0.000 0.810 625 A HN 0.229 nan 8.150 nan 0.000 0.448 626 V N -0.793 119.065 119.914 -0.093 0.000 2.649 626 V HA -0.057 4.064 4.120 0.002 0.000 0.248 626 V C 2.886 178.956 176.094 -0.041 0.000 1.054 626 V CA 1.370 63.625 62.300 -0.076 0.000 1.073 626 V CB -0.904 30.863 31.823 -0.092 0.000 0.699 626 V HN 0.567 nan 8.190 nan 0.000 0.463 627 A N 0.325 123.134 122.820 -0.018 0.000 1.969 627 A HA -0.088 4.234 4.320 0.002 0.000 0.218 627 A C 2.131 179.703 177.584 -0.021 0.000 1.169 627 A CA 1.536 53.596 52.037 0.038 0.000 0.635 627 A CB -0.446 18.581 19.000 0.046 0.000 0.810 627 A HN 0.521 nan 8.150 nan 0.000 0.445 628 I N -1.191 119.361 120.570 -0.029 0.000 2.353 628 I HA -0.148 4.024 4.170 0.002 0.000 0.248 628 I C 2.351 178.452 176.117 -0.026 0.000 1.119 628 I CA 0.715 62.004 61.300 -0.019 0.000 1.417 628 I CB -0.189 37.805 38.000 -0.011 0.000 1.078 628 I HN 0.329 nan 8.210 nan 0.000 0.421 629 L N 0.271 121.463 121.223 -0.052 0.000 2.023 629 L HA -0.104 4.238 4.340 0.002 0.000 0.205 629 L C 2.093 178.877 176.870 -0.143 0.000 1.073 629 L CA 1.737 56.542 54.840 -0.058 0.000 0.745 629 L CB -0.404 41.625 42.059 -0.050 0.000 0.900 629 L HN 0.234 nan 8.230 nan 0.000 0.435 630 C N 1.169 120.341 119.300 -0.213 0.000 2.511 630 C HA 0.069 4.530 4.460 0.002 0.000 0.300 630 C C 1.017 175.623 174.990 -0.639 0.000 1.393 630 C CA 0.057 58.850 59.018 -0.375 0.000 1.637 630 C CB -2.772 24.774 27.740 -0.323 0.000 1.637 630 C HN 0.709 nan 8.230 nan 0.000 0.595 631 N N 0.776 119.227 118.700 -0.415 0.000 2.629 631 N HA -0.210 4.531 4.740 0.002 0.000 0.278 631 N C -0.588 174.749 175.510 -0.289 0.000 1.102 631 N CA 0.322 53.197 53.050 -0.292 0.000 0.759 631 N CB -0.802 37.487 38.487 -0.330 0.000 0.911 631 N HN 0.751 nan 8.380 nan 0.000 0.553 632 H N 0.823 119.878 119.070 -0.026 0.000 2.474 632 H HA 0.168 4.725 4.556 0.002 0.000 0.250 632 H C -0.063 175.256 175.328 -0.015 0.000 1.307 632 H CA -0.691 55.343 56.048 -0.022 0.000 1.058 632 H CB 0.527 30.277 29.762 -0.020 0.000 1.693 632 H HN 0.284 nan 8.280 nan 0.000 0.552 633 Q N 1.325 121.169 119.800 0.074 0.000 2.474 633 Q HA 0.215 4.556 4.340 0.002 0.000 0.256 633 Q C 0.141 176.162 176.000 0.035 0.000 1.048 633 Q CA 0.603 56.431 55.803 0.043 0.000 0.922 633 Q CB 1.494 30.249 28.738 0.028 0.000 1.288 633 Q HN 0.554 nan 8.270 nan 0.000 0.484 634 R N -0.848 119.663 120.500 0.018 0.000 2.799 634 R HA 0.669 5.010 4.340 0.002 0.000 0.270 634 R C -1.624 174.676 176.300 -0.001 0.000 1.010 634 R CA -0.516 55.589 56.100 0.008 0.000 0.916 634 R CB 1.776 32.080 30.300 0.007 0.000 1.228 634 R HN 0.657 nan 8.270 nan 0.000 0.469 635 A N 2.540 125.358 122.820 -0.005 0.000 2.305 635 A HA 0.582 4.904 4.320 0.002 0.000 0.322 635 A C -2.409 175.169 177.584 -0.010 0.000 1.187 635 A CA -1.683 50.349 52.037 -0.009 0.000 0.825 635 A CB 0.835 19.830 19.000 -0.009 0.000 1.164 635 A HN 0.412 nan 8.150 nan 0.000 0.498 636 P HA 0.274 nan 4.420 nan 0.000 0.267 636 P C -2.364 174.927 177.300 -0.015 0.000 1.209 636 P CA -0.375 62.717 63.100 -0.013 0.000 0.763 636 P CB -0.210 31.481 31.700 -0.015 0.000 0.816 637 P HA -0.026 nan 4.420 nan 0.000 0.261 637 P C -0.391 176.898 177.300 -0.019 0.000 1.183 637 P CA 0.276 63.367 63.100 -0.016 0.000 0.761 637 P CB 0.280 31.971 31.700 -0.015 0.000 0.785 638 K N 3.272 123.658 120.400 -0.023 0.000 2.367 638 K HA 0.135 4.456 4.320 0.002 0.000 0.275 638 K C 1.390 177.974 176.600 -0.028 0.000 1.125 638 K CA 1.126 57.396 56.287 -0.028 0.000 1.133 638 K CB -1.178 31.300 32.500 -0.036 0.000 0.875 638 K HN 0.801 nan 8.250 nan 0.000 0.467 639 T N -0.151 114.388 114.554 -0.025 0.000 8.413 639 T HA -0.292 4.060 4.350 0.002 0.000 0.334 639 T C 1.114 175.802 174.700 -0.021 0.000 1.928 639 T CA 2.079 64.165 62.100 -0.023 0.000 2.815 639 T CB -2.381 66.472 68.868 -0.026 0.000 2.611 639 T HN 0.583 nan 8.240 nan 0.000 1.239 640 F N 0.462 120.400 119.950 -0.020 0.000 2.664 640 F HA 0.468 4.996 4.527 0.002 0.000 0.296 640 F C 2.109 177.900 175.800 -0.015 0.000 1.125 640 F CA 1.088 59.078 58.000 -0.017 0.000 1.444 640 F CB 0.109 39.099 39.000 -0.017 0.000 1.114 640 F HN 0.559 nan 8.300 nan 0.000 0.576 641 E N 0.129 120.320 120.200 -0.015 0.000 2.502 641 E HA -0.025 4.326 4.350 0.002 0.000 0.194 641 E C 1.376 177.968 176.600 -0.013 0.000 1.062 641 E CA 0.157 56.549 56.400 -0.013 0.000 0.867 641 E CB -0.132 29.560 29.700 -0.014 0.000 0.888 641 E HN 0.672 nan 8.360 nan 0.000 0.510 642 K N 0.020 120.412 120.400 -0.014 0.000 2.404 642 K HA 0.038 4.360 4.320 0.002 0.000 0.194 642 K C 1.551 178.144 176.600 -0.011 0.000 1.023 642 K CA 0.299 56.579 56.287 -0.013 0.000 1.094 642 K CB 0.389 32.880 32.500 -0.014 0.000 0.841 642 K HN -0.042 nan 8.250 nan 0.000 0.523 643 S N 0.013 115.707 115.700 -0.011 0.000 2.671 643 S HA 0.004 4.476 4.470 0.002 0.000 0.220 643 S C 1.592 176.186 174.600 -0.009 0.000 0.951 643 S CA 0.046 58.240 58.200 -0.010 0.000 0.932 643 S CB 0.058 63.252 63.200 -0.010 0.000 0.777 643 S HN 0.099 nan 8.310 nan 0.000 0.508 644 M N 1.281 120.876 119.600 -0.009 0.000 2.419 644 M HA 0.364 4.845 4.480 0.002 0.000 0.264 644 M C 1.737 178.033 176.300 -0.008 0.000 1.082 644 M CA 1.322 56.617 55.300 -0.009 0.000 1.119 644 M CB -0.695 31.899 32.600 -0.010 0.000 1.398 644 M HN 0.340 nan 8.290 nan 0.000 0.453 645 M N -0.802 118.793 119.600 -0.008 0.000 2.254 645 M HA -0.107 4.375 4.480 0.002 0.000 0.265 645 M C 1.146 177.442 176.300 -0.007 0.000 1.066 645 M CA 1.304 56.600 55.300 -0.008 0.000 1.123 645 M CB -0.439 32.156 32.600 -0.008 0.000 1.388 645 M HN 0.224 nan 8.290 nan 0.000 0.425 646 N N 0.110 118.806 118.700 -0.007 0.000 2.446 646 N HA 0.069 4.810 4.740 0.002 0.000 0.179 646 N C 1.427 176.934 175.510 -0.005 0.000 1.054 646 N CA 0.731 53.778 53.050 -0.006 0.000 0.905 646 N CB 0.070 38.554 38.487 -0.006 0.000 0.973 646 N HN 0.276 nan 8.380 nan 0.000 0.448 647 L N -0.060 121.160 121.223 -0.005 0.000 2.307 647 L HA 0.088 4.429 4.340 0.002 0.000 0.211 647 L C 1.838 178.706 176.870 -0.005 0.000 1.099 647 L CA 0.555 55.393 54.840 -0.005 0.000 0.816 647 L CB 0.056 42.112 42.059 -0.005 0.000 0.952 647 L HN 0.163 nan 8.230 nan 0.000 0.455 648 Q N -0.467 119.330 119.800 -0.005 0.000 2.331 648 Q HA -0.066 4.275 4.340 0.002 0.000 0.203 648 Q C 1.942 177.939 176.000 -0.005 0.000 0.944 648 Q CA 1.577 57.377 55.803 -0.005 0.000 0.892 648 Q CB 0.056 28.790 28.738 -0.006 0.000 0.983 648 Q HN 0.521 nan 8.270 nan 0.000 0.482 649 T N -2.825 111.727 114.554 -0.004 0.000 3.194 649 T HA 0.160 4.511 4.350 0.002 0.000 0.251 649 T C 1.371 176.069 174.700 -0.003 0.000 1.132 649 T CA 0.178 62.276 62.100 -0.004 0.000 1.028 649 T CB 0.184 69.049 68.868 -0.004 0.000 0.976 649 T HN 0.092 nan 8.240 nan 0.000 0.535 650 K N 0.136 120.535 120.400 -0.003 0.000 2.348 650 K HA 0.395 4.716 4.320 0.002 0.000 0.194 650 K C 1.617 178.216 176.600 -0.002 0.000 1.052 650 K CA 0.139 56.425 56.287 -0.002 0.000 1.004 650 K CB 0.230 32.729 32.500 -0.002 0.000 0.873 650 K HN 0.349 nan 8.250 nan 0.000 0.523 651 I N 0.662 121.230 120.570 -0.003 0.000 2.494 651 I HA -0.116 4.056 4.170 0.002 0.000 0.250 651 I C 0.958 177.073 176.117 -0.003 0.000 1.112 651 I CA 1.104 62.402 61.300 -0.003 0.000 1.438 651 I CB 0.034 38.032 38.000 -0.004 0.000 1.111 651 I HN -0.014 nan 8.210 nan 0.000 0.431 652 D N 1.071 121.469 120.400 -0.003 0.000 2.347 652 D HA -0.012 4.629 4.640 0.002 0.000 0.215 652 D C 2.006 178.304 176.300 -0.003 0.000 0.976 652 D CA 0.743 54.741 54.000 -0.003 0.000 0.884 652 D CB 0.180 40.977 40.800 -0.004 0.000 0.915 652 D HN 0.300 nan 8.370 nan 0.000 0.526 653 A N -0.150 122.669 122.820 -0.003 0.000 2.030 653 A HA 0.042 4.364 4.320 0.002 0.000 0.215 653 A C 1.964 179.547 177.584 -0.002 0.000 1.164 653 A CA 0.656 52.692 52.037 -0.002 0.000 0.697 653 A CB 0.064 19.063 19.000 -0.002 0.000 0.827 653 A HN -0.068 nan 8.150 nan 0.000 0.457 654 K N 0.325 120.724 120.400 -0.002 0.000 2.305 654 K HA 0.109 4.430 4.320 0.002 0.000 0.199 654 K C 1.646 178.245 176.600 -0.002 0.000 1.047 654 K CA 0.962 57.248 56.287 -0.001 0.000 0.976 654 K CB -0.031 32.468 32.500 -0.001 0.000 0.765 654 K HN 0.439 nan 8.250 nan 0.000 0.474 655 K N -0.063 120.336 120.400 -0.002 0.000 2.228 655 K HA -0.026 4.296 4.320 0.002 0.000 0.202 655 K C 1.527 178.126 176.600 -0.002 0.000 1.051 655 K CA 0.931 57.216 56.287 -0.002 0.000 0.960 655 K CB 0.173 32.671 32.500 -0.003 0.000 0.743 655 K HN 0.185 nan 8.250 nan 0.000 0.458 656 E N 0.942 121.141 120.200 -0.002 0.000 2.152 656 E HA -0.161 4.190 4.350 0.002 0.000 0.192 656 E C 1.893 178.492 176.600 -0.001 0.000 0.983 656 E CA 0.892 57.291 56.400 -0.002 0.000 0.818 656 E CB 0.164 29.863 29.700 -0.002 0.000 0.758 656 E HN 0.309 nan 8.360 nan 0.000 0.467 657 Q N -0.042 119.757 119.800 -0.001 0.000 2.245 657 Q HA -0.062 4.279 4.340 0.002 0.000 0.201 657 Q C 1.935 177.935 176.000 -0.001 0.000 0.955 657 Q CA 0.502 56.305 55.803 -0.001 0.000 0.870 657 Q CB 0.178 28.916 28.738 -0.001 0.000 0.945 657 Q HN 0.156 nan 8.270 nan 0.000 0.461 658 L N -0.236 120.987 121.223 -0.001 0.000 2.375 658 L HA 0.144 4.485 4.340 0.002 0.000 0.215 658 L C 1.732 178.601 176.870 -0.001 0.000 1.108 658 L CA 0.733 55.572 54.840 -0.001 0.000 0.830 658 L CB -0.050 42.008 42.059 -0.002 0.000 0.959 658 L HN 0.031 nan 8.230 nan 0.000 0.457 659 A N -1.529 121.290 122.820 -0.002 0.000 2.238 659 A HA 0.014 4.335 4.320 0.002 0.000 0.208 659 A C 1.249 178.832 177.584 -0.001 0.000 1.177 659 A CA 1.013 53.049 52.037 -0.002 0.000 0.804 659 A CB -0.356 18.643 19.000 -0.002 0.000 0.823 659 A HN 0.421 nan 8.150 nan 0.000 0.482 660 D N -1.573 118.827 120.400 -0.001 0.000 2.473 660 D HA 0.246 4.887 4.640 0.002 0.000 0.242 660 D C 1.823 178.123 176.300 -0.001 0.000 1.106 660 D CA 0.905 54.904 54.000 -0.001 0.000 0.854 660 D CB 0.135 40.934 40.800 -0.001 0.000 1.192 660 D HN 0.323 nan 8.370 nan 0.000 0.503 661 A N 0.764 123.584 122.820 -0.001 0.000 1.943 661 A HA 0.006 4.328 4.320 0.002 0.000 0.213 661 A C 2.047 179.631 177.584 -0.001 0.000 1.181 661 A CA 0.584 52.621 52.037 -0.001 0.000 0.653 661 A CB -0.084 18.915 19.000 -0.001 0.000 0.833 661 A HN -0.014 nan 8.150 nan 0.000 0.451 662 R N -0.696 119.803 120.500 -0.001 0.000 2.153 662 R HA 0.084 4.426 4.340 0.002 0.000 0.218 662 R C 1.643 177.942 176.300 -0.001 0.000 1.072 662 R CA 0.819 56.918 56.100 -0.001 0.000 0.990 662 R CB -0.070 30.230 30.300 -0.001 0.000 0.889 662 R HN 0.352 nan 8.270 nan 0.000 0.452 663 R N -0.079 120.420 120.500 -0.001 0.000 2.317 663 R HA 0.016 4.357 4.340 0.002 0.000 0.208 663 R C 0.822 177.122 176.300 -0.001 0.000 0.914 663 R CA 0.173 56.272 56.100 -0.001 0.000 1.060 663 R CB 0.315 30.614 30.300 -0.001 0.000 1.015 663 R HN 0.100 nan 8.270 nan 0.000 0.498 664 D N -0.042 120.358 120.400 -0.001 0.000 2.380 664 D HA -0.036 4.606 4.640 0.002 0.000 0.212 664 D C 1.487 177.787 176.300 -0.001 0.000 1.021 664 D CA 0.309 54.309 54.000 -0.001 0.000 0.884 664 D CB 0.541 41.341 40.800 -0.001 0.000 1.001 664 D HN 0.086 nan 8.370 nan 0.000 0.506 665 L N 0.792 122.014 121.223 -0.001 0.000 2.240 665 L HA 0.072 4.413 4.340 0.002 0.000 0.211 665 L C 1.843 178.713 176.870 -0.001 0.000 1.106 665 L CA 1.392 56.231 54.840 -0.001 0.000 0.793 665 L CB -0.184 41.875 42.059 -0.001 0.000 0.927 665 L HN -0.242 nan 8.230 nan 0.000 0.446 666 K N -0.599 119.800 120.400 -0.001 0.000 2.432 666 K HA 0.041 4.363 4.320 0.002 0.000 0.196 666 K C 1.909 178.509 176.600 -0.001 0.000 1.038 666 K CA 0.975 57.261 56.287 -0.001 0.000 0.986 666 K CB -0.119 32.381 32.500 -0.001 0.000 0.782 666 K HN 0.543 nan 8.250 nan 0.000 0.485 667 S N -1.906 113.794 115.700 -0.001 0.000 2.556 667 S HA 0.231 4.702 4.470 0.002 0.000 0.216 667 S C 1.695 176.295 174.600 -0.000 0.000 0.970 667 S CA 0.151 58.351 58.200 -0.001 0.000 0.912 667 S CB 0.684 63.884 63.200 -0.001 0.000 0.790 667 S HN 0.179 nan 8.310 nan 0.000 0.504 668 A N 2.098 124.917 122.820 -0.001 0.000 2.014 668 A HA 0.341 4.663 4.320 0.002 0.000 0.210 668 A C 2.070 179.654 177.584 -0.000 0.000 1.188 668 A CA 0.266 52.302 52.037 -0.000 0.000 0.731 668 A CB -0.071 18.928 19.000 -0.000 0.000 0.858 668 A HN 0.416 nan 8.150 nan 0.000 0.464 669 K N -0.369 120.031 120.400 -0.001 0.000 2.356 669 K HA 0.240 4.561 4.320 0.002 0.000 0.195 669 K C 1.624 178.224 176.600 -0.001 0.000 1.037 669 K CA 0.679 56.966 56.287 -0.001 0.000 1.014 669 K CB 0.157 32.657 32.500 -0.001 0.000 0.815 669 K HN 0.365 nan 8.250 nan 0.000 0.507 670 A N 0.722 123.542 122.820 -0.001 0.000 2.238 670 A HA -0.016 4.305 4.320 0.002 0.000 0.210 670 A C 1.021 178.605 177.584 -0.000 0.000 1.179 670 A CA 0.827 52.864 52.037 -0.001 0.000 0.827 670 A CB 0.137 19.137 19.000 -0.001 0.000 0.856 670 A HN 0.060 nan 8.150 nan 0.000 0.488 671 D N -1.477 118.923 120.400 -0.000 0.000 2.398 671 D HA 0.367 5.009 4.640 0.002 0.000 0.210 671 D C 1.607 177.907 176.300 -0.000 0.000 1.094 671 D CA 0.767 54.767 54.000 -0.000 0.000 0.839 671 D CB 0.364 41.164 40.800 -0.000 0.000 0.963 671 D HN 0.278 nan 8.370 nan 0.000 0.506 672 A N 0.108 122.928 122.820 -0.000 0.000 2.132 672 A HA 0.000 4.322 4.320 0.002 0.000 0.213 672 A C 1.993 179.577 177.584 -0.000 0.000 1.154 672 A CA 0.546 52.582 52.037 -0.000 0.000 0.753 672 A CB 0.003 19.002 19.000 -0.000 0.000 0.826 672 A HN -0.053 nan 8.150 nan 0.000 0.469 673 K N 0.186 120.586 120.400 -0.000 0.000 2.031 673 K HA -0.010 4.312 4.320 0.002 0.000 0.205 673 K C 0.691 177.291 176.600 -0.000 0.000 1.049 673 K CA 1.374 57.661 56.287 -0.000 0.000 0.939 673 K CB -0.603 31.896 32.500 -0.000 0.000 0.717 673 K HN 0.438 nan 8.250 nan 0.000 0.438 674 V N 0.079 119.993 119.914 -0.000 0.000 2.318 674 V HA 0.390 4.511 4.120 0.002 0.000 0.271 674 V C 0.118 176.212 176.094 -0.000 0.000 1.030 674 V CA -0.744 61.556 62.300 -0.000 0.000 0.844 674 V CB 0.457 32.280 31.823 -0.000 0.000 1.015 674 V HN 0.396 nan 8.190 nan 0.000 0.460 675 M N 2.707 122.307 119.600 -0.000 0.000 4.010 675 M HA -0.105 4.376 4.480 0.002 0.000 0.157 675 M C -0.517 175.783 176.300 -0.000 0.000 1.526 675 M CA 0.417 55.717 55.300 -0.000 0.000 1.085 675 M CB -0.225 32.375 32.600 -0.000 0.000 1.343 675 M HN 0.976 nan 8.290 nan 0.000 0.235 676 K N 5.104 125.504 120.400 -0.000 0.000 2.292 676 K HA 0.481 4.802 4.320 0.002 0.000 0.270 676 K C -0.674 175.925 176.600 -0.000 0.000 1.062 676 K CA -0.133 56.154 56.287 -0.000 0.000 0.916 676 K CB 0.652 33.152 32.500 -0.000 0.000 1.166 676 K HN 0.566 nan 8.250 nan 0.000 0.458 677 D N 2.116 122.516 120.400 -0.000 0.000 2.867 677 D HA 0.222 4.863 4.640 0.002 0.000 0.308 677 D C 0.159 176.458 176.300 -0.000 0.000 1.202 677 D CA -0.742 53.258 54.000 -0.000 0.000 1.035 677 D CB 0.741 41.541 40.800 -0.000 0.000 1.427 677 D HN 0.259 nan 8.370 nan 0.000 0.570 678 A N -0.611 122.209 122.820 -0.000 0.000 2.168 678 A HA -0.089 4.233 4.320 0.002 0.000 0.215 678 A C 1.830 179.414 177.584 -0.000 0.000 1.152 678 A CA 0.960 52.997 52.037 -0.000 0.000 0.716 678 A CB -0.425 18.575 19.000 -0.000 0.000 0.794 678 A HN 0.339 nan 8.150 nan 0.000 0.465 679 K N -0.688 119.711 120.400 -0.000 0.000 2.284 679 K HA 0.013 4.334 4.320 0.002 0.000 0.198 679 K C 1.270 177.870 176.600 -0.000 0.000 1.048 679 K CA 1.405 57.692 56.287 -0.000 0.000 0.987 679 K CB -0.001 32.499 32.500 -0.000 0.000 0.800 679 K HN 0.467 nan 8.250 nan 0.000 0.486 680 T N 0.232 114.786 114.554 -0.000 0.000 3.067 680 T HA 0.063 4.414 4.350 0.002 0.000 0.257 680 T C 1.658 176.358 174.700 -0.000 0.000 1.105 680 T CA 0.486 62.586 62.100 -0.000 0.000 1.104 680 T CB 0.367 69.235 68.868 -0.000 0.000 0.925 680 T HN 0.144 nan 8.240 nan 0.000 0.498 681 K N 0.928 121.327 120.400 -0.000 0.000 2.305 681 K HA 0.082 4.403 4.320 0.002 0.000 0.199 681 K C 1.873 178.473 176.600 -0.000 0.000 1.047 681 K CA 0.486 56.773 56.287 -0.000 0.000 0.976 681 K CB 0.217 32.717 32.500 -0.000 0.000 0.765 681 K HN -0.044 nan 8.250 nan 0.000 0.474 682 K N 0.320 120.720 120.400 -0.000 0.000 2.305 682 K HA 0.009 4.331 4.320 0.002 0.000 0.199 682 K C 1.699 178.299 176.600 -0.000 0.000 1.047 682 K CA 0.558 56.844 56.287 -0.000 0.000 0.976 682 K CB 0.338 32.838 32.500 -0.000 0.000 0.765 682 K HN 0.014 nan 8.250 nan 0.000 0.474 683 V N 0.891 120.804 119.914 -0.000 0.000 2.871 683 V HA -0.088 4.033 4.120 0.002 0.000 0.256 683 V C 1.976 178.070 176.094 -0.000 0.000 1.082 683 V CA 0.901 63.200 62.300 -0.000 0.000 1.105 683 V CB -0.160 31.662 31.823 -0.000 0.000 0.713 683 V HN -0.092 nan 8.190 nan 0.000 0.473 684 V N -0.191 119.723 119.914 -0.000 0.000 3.623 684 V HA 0.039 4.161 4.120 0.002 0.000 0.271 684 V C 1.954 178.047 176.094 -0.000 0.000 1.248 684 V CA 1.098 63.398 62.300 -0.000 0.000 1.156 684 V CB 0.007 31.830 31.823 -0.000 0.000 0.870 684 V HN 0.622 nan 8.190 nan 0.000 0.453 685 E N 0.988 121.188 120.200 -0.000 0.000 2.207 685 E HA -0.080 4.272 4.350 0.002 0.000 0.197 685 E C 2.291 178.890 176.600 -0.000 0.000 0.914 685 E CA 0.983 57.383 56.400 -0.000 0.000 0.914 685 E CB 0.213 29.913 29.700 -0.000 0.000 0.893 685 E HN 0.598 nan 8.360 nan 0.000 0.479 686 S N 0.244 115.944 115.700 -0.000 0.000 2.453 686 S HA 0.032 4.503 4.470 0.002 0.000 0.231 686 S C 1.454 176.054 174.600 -0.000 0.000 1.005 686 S CA 0.466 58.666 58.200 -0.000 0.000 0.949 686 S CB 0.060 63.260 63.200 -0.000 0.000 0.774 686 S HN 0.022 nan 8.310 nan 0.000 0.510 687 K N 0.680 121.079 120.400 -0.000 0.000 2.440 687 K HA 0.353 4.674 4.320 0.002 0.000 0.206 687 K C 0.973 177.573 176.600 -0.000 0.000 1.025 687 K CA 0.072 56.359 56.287 -0.000 0.000 1.135 687 K CB 0.500 33.000 32.500 -0.000 0.000 0.856 687 K HN 0.453 nan 8.250 nan 0.000 0.502 688 K N 0.196 120.596 120.400 -0.000 0.000 2.435 688 K HA 0.139 4.460 4.320 0.002 0.000 0.199 688 K C 1.479 178.078 176.600 -0.001 0.000 1.153 688 K CA -0.010 56.277 56.287 -0.001 0.000 0.974 688 K CB 0.621 33.120 32.500 -0.001 0.000 0.997 688 K HN -0.225 nan 8.250 nan 0.000 0.547 689 K N 0.459 120.858 120.400 -0.000 0.000 2.167 689 K HA 0.065 4.386 4.320 0.002 0.000 0.203 689 K C 1.806 178.406 176.600 -0.000 0.000 1.052 689 K CA 1.028 57.314 56.287 -0.000 0.000 0.956 689 K CB 0.240 32.740 32.500 -0.000 0.000 0.735 689 K HN 0.156 nan 8.250 nan 0.000 0.451 690 A N 0.770 123.589 122.820 -0.000 0.000 1.970 690 A HA -0.053 4.268 4.320 0.002 0.000 0.216 690 A C 2.296 179.879 177.584 -0.000 0.000 1.170 690 A CA 0.895 52.932 52.037 -0.000 0.000 0.645 690 A CB -0.291 18.709 19.000 -0.000 0.000 0.816 690 A HN 0.041 nan 8.150 nan 0.000 0.447 691 V N -0.039 119.874 119.914 -0.001 0.000 2.427 691 V HA -0.264 3.857 4.120 0.002 0.000 0.248 691 V C 2.486 178.579 176.094 -0.001 0.000 1.051 691 V CA 2.041 64.340 62.300 -0.001 0.000 1.048 691 V CB -0.876 30.946 31.823 -0.001 0.000 0.666 691 V HN 0.612 nan 8.190 nan 0.000 0.456 692 Q N -0.467 119.332 119.800 -0.001 0.000 2.187 692 Q HA -0.070 4.271 4.340 0.002 0.000 0.199 692 Q C 2.451 178.450 176.000 -0.001 0.000 0.957 692 Q CA 0.985 56.788 55.803 -0.001 0.000 0.857 692 Q CB -0.059 28.678 28.738 -0.001 0.000 0.929 692 Q HN 0.560 nan 8.270 nan 0.000 0.453 693 R N -0.064 120.436 120.500 -0.000 0.000 2.161 693 R HA 0.053 4.394 4.340 0.002 0.000 0.213 693 R C 1.961 178.260 176.300 -0.000 0.000 1.055 693 R CA 0.557 56.657 56.100 -0.000 0.000 0.996 693 R CB 0.152 30.452 30.300 0.000 0.000 0.901 693 R HN 0.202 nan 8.270 nan 0.000 0.456 694 L N -0.100 121.123 121.223 -0.000 0.000 2.341 694 L HA -0.008 4.333 4.340 0.002 0.000 0.214 694 L C 2.132 179.001 176.870 -0.001 0.000 1.115 694 L CA 0.776 55.616 54.840 -0.000 0.000 0.820 694 L CB -0.049 42.010 42.059 -0.001 0.000 0.944 694 L HN 0.199 nan 8.230 nan 0.000 0.452 695 E N 0.318 120.518 120.200 -0.001 0.000 2.216 695 E HA -0.157 4.195 4.350 0.002 0.000 0.192 695 E C 1.662 178.261 176.600 -0.002 0.000 0.988 695 E CA 0.526 56.925 56.400 -0.002 0.000 0.834 695 E CB 0.312 30.011 29.700 -0.002 0.000 0.772 695 E HN 0.421 nan 8.360 nan 0.000 0.479 696 E N -0.120 120.080 120.200 -0.001 0.000 2.481 696 E HA -0.077 4.274 4.350 0.002 0.000 0.195 696 E C 1.646 178.246 176.600 -0.000 0.000 1.047 696 E CA 0.232 56.632 56.400 -0.001 0.000 0.867 696 E CB 0.299 29.999 29.700 -0.001 0.000 0.858 696 E HN 0.321 nan 8.360 nan 0.000 0.513 697 Q N -0.055 119.745 119.800 -0.000 0.000 2.297 697 Q HA 0.070 4.412 4.340 0.002 0.000 0.203 697 Q C 2.147 178.147 176.000 -0.000 0.000 0.931 697 Q CA 0.198 56.001 55.803 0.001 0.000 0.885 697 Q CB 0.344 29.082 28.738 0.001 0.000 0.991 697 Q HN 0.256 nan 8.270 nan 0.000 0.498 698 L N 0.023 121.246 121.223 -0.001 0.000 2.156 698 L HA -0.097 4.244 4.340 0.002 0.000 0.208 698 L C 2.203 179.072 176.870 -0.002 0.000 1.095 698 L CA 0.652 55.491 54.840 -0.002 0.000 0.770 698 L CB 0.106 42.164 42.059 -0.002 0.000 0.914 698 L HN 0.267 nan 8.230 nan 0.000 0.439 699 M N -0.381 119.217 119.600 -0.002 0.000 2.200 699 M HA -0.218 4.264 4.480 0.002 0.000 0.265 699 M C 2.188 178.487 176.300 -0.002 0.000 1.066 699 M CA 1.665 56.963 55.300 -0.003 0.000 1.127 699 M CB -0.130 32.468 32.600 -0.004 0.000 1.379 699 M HN 0.017 nan 8.290 nan 0.000 0.420 700 K N -0.090 120.310 120.400 -0.000 0.000 2.097 700 K HA -0.101 4.220 4.320 0.002 0.000 0.205 700 K C 1.535 178.136 176.600 0.002 0.000 1.050 700 K CA 1.167 57.455 56.287 0.002 0.000 0.938 700 K CB -0.109 32.393 32.500 0.004 0.000 0.718 700 K HN 0.349 nan 8.250 nan 0.000 0.442 701 L N 0.286 121.509 121.223 0.000 0.000 2.492 701 L HA 0.015 4.357 4.340 0.002 0.000 0.223 701 L C 2.059 178.928 176.870 -0.002 0.000 1.132 701 L CA 0.530 55.370 54.840 -0.001 0.000 0.850 701 L CB -0.048 42.010 42.059 -0.001 0.000 0.966 701 L HN 0.257 nan 8.230 nan 0.000 0.454 702 E N -0.475 119.723 120.200 -0.003 0.000 2.340 702 E HA -0.055 4.296 4.350 0.002 0.000 0.194 702 E C 2.128 178.724 176.600 -0.006 0.000 0.996 702 E CA 0.270 56.667 56.400 -0.005 0.000 0.869 702 E CB 0.629 30.326 29.700 -0.006 0.000 0.835 702 E HN 0.207 nan 8.360 nan 0.000 0.493 703 V N 0.762 120.673 119.914 -0.005 0.000 2.346 703 V HA -0.194 3.927 4.120 0.002 0.000 0.244 703 V C 1.917 178.008 176.094 -0.005 0.000 1.037 703 V CA 1.551 63.848 62.300 -0.005 0.000 1.029 703 V CB -0.050 31.772 31.823 -0.002 0.000 0.663 703 V HN 0.144 nan 8.190 nan 0.000 0.454 704 Q N -0.627 119.172 119.800 -0.002 0.000 2.488 704 Q HA 0.105 4.447 4.340 0.002 0.000 0.211 704 Q C 1.881 177.879 176.000 -0.004 0.000 0.967 704 Q CA 1.080 56.882 55.803 -0.001 0.000 0.926 704 Q CB -0.109 28.631 28.738 0.002 0.000 0.992 704 Q HN 0.676 nan 8.270 nan 0.000 0.506 705 A N -1.204 121.613 122.820 -0.006 0.000 1.997 705 A HA -0.006 4.315 4.320 0.002 0.000 0.212 705 A C 1.938 179.516 177.584 -0.010 0.000 1.178 705 A CA 1.064 53.097 52.037 -0.007 0.000 0.698 705 A CB -0.123 18.873 19.000 -0.007 0.000 0.842 705 A HN 0.312 nan 8.150 nan 0.000 0.458 706 T N 0.039 114.586 114.554 -0.011 0.000 3.035 706 T HA -0.080 4.271 4.350 0.002 0.000 0.268 706 T C 1.484 176.173 174.700 -0.018 0.000 1.109 706 T CA 1.070 63.161 62.100 -0.015 0.000 1.119 706 T CB -0.141 68.717 68.868 -0.016 0.000 0.900 706 T HN 0.440 nan 8.240 nan 0.000 0.503 707 D N 1.511 121.901 120.400 -0.017 0.000 2.085 707 D HA -0.063 4.578 4.640 0.002 0.000 0.199 707 D C 2.299 178.588 176.300 -0.017 0.000 0.981 707 D CA 0.801 54.790 54.000 -0.020 0.000 0.834 707 D CB 0.076 40.867 40.800 -0.014 0.000 0.992 707 D HN 0.055 nan 8.370 nan 0.000 0.457 708 R N 0.745 121.237 120.500 -0.013 0.000 2.152 708 R HA -0.067 4.274 4.340 0.002 0.000 0.232 708 R C 2.059 178.351 176.300 -0.013 0.000 1.117 708 R CA 0.596 56.690 56.100 -0.011 0.000 0.981 708 R CB -0.286 30.008 30.300 -0.009 0.000 0.870 708 R HN 0.384 nan 8.270 nan 0.000 0.451 709 E N 0.648 120.840 120.200 -0.013 0.000 2.076 709 E HA -0.093 4.258 4.350 0.002 0.000 0.190 709 E C 1.693 178.284 176.600 -0.015 0.000 0.979 709 E CA 0.816 57.208 56.400 -0.014 0.000 0.807 709 E CB 0.186 29.879 29.700 -0.013 0.000 0.761 709 E HN 0.440 nan 8.360 nan 0.000 0.454 710 E N 0.399 120.588 120.200 -0.018 0.000 2.230 710 E HA -0.078 4.273 4.350 0.002 0.000 0.192 710 E C 1.062 177.650 176.600 -0.020 0.000 0.987 710 E CA 0.286 56.674 56.400 -0.020 0.000 0.841 710 E CB -0.014 29.671 29.700 -0.025 0.000 0.783 710 E HN -0.020 nan 8.360 nan 0.000 0.481 711 N N 1.058 119.746 118.700 -0.020 0.000 2.327 711 N HA -0.007 4.735 4.740 0.002 0.000 0.231 711 N C 0.966 176.468 175.510 -0.012 0.000 1.130 711 N CA 0.070 53.109 53.050 -0.018 0.000 0.845 711 N CB 0.237 38.711 38.487 -0.022 0.000 1.073 711 N HN 0.001 nan 8.380 nan 0.000 0.496 712 K N -0.164 120.228 120.400 -0.012 0.000 2.007 712 K HA -0.015 4.307 4.320 0.002 0.000 0.206 712 K C 0.896 177.491 176.600 -0.008 0.000 1.047 712 K CA 1.163 57.444 56.287 -0.010 0.000 0.937 712 K CB 0.150 32.643 32.500 -0.012 0.000 0.718 712 K HN 0.280 nan 8.250 nan 0.000 0.438 713 Q N 0.913 120.709 119.800 -0.007 0.000 2.280 713 Q HA 0.157 4.499 4.340 0.002 0.000 0.202 713 Q C -0.174 175.829 176.000 0.005 0.000 0.903 713 Q CA -0.134 55.667 55.803 -0.003 0.000 0.948 713 Q CB 0.445 29.179 28.738 -0.006 0.000 1.058 713 Q HN 0.359 nan 8.270 nan 0.000 0.493 714 I N -3.891 116.683 120.570 0.007 0.000 3.074 714 I HA 0.828 4.999 4.170 0.002 0.000 0.310 714 I C -1.245 174.884 176.117 0.020 0.000 1.153 714 I CA -1.580 59.733 61.300 0.021 0.000 0.993 714 I CB 1.599 39.610 38.000 0.018 0.000 1.237 714 I HN -0.254 nan 8.210 nan 0.000 0.443 715 A N 3.068 125.912 122.820 0.040 0.000 2.353 715 A HA 0.680 5.001 4.320 0.002 0.000 0.299 715 A C 0.276 177.871 177.584 0.018 0.000 1.089 715 A CA -0.615 51.432 52.037 0.018 0.000 0.736 715 A CB 1.222 20.221 19.000 -0.000 0.000 1.195 715 A HN 0.798 nan 8.150 nan 0.000 0.447 716 L N 2.843 124.065 121.223 -0.001 0.000 2.179 716 L HA 0.085 4.427 4.340 0.002 0.000 0.208 716 L C 2.642 179.510 176.870 -0.005 0.000 1.096 716 L CA 1.236 56.073 54.840 -0.004 0.000 0.779 716 L CB -0.634 41.415 42.059 -0.017 0.000 0.922 716 L HN 0.833 nan 8.230 nan 0.000 0.443 717 G N 0.776 109.565 108.800 -0.017 0.000 2.681 717 G HA2 -0.347 3.614 3.960 0.002 0.000 0.220 717 G HA3 -0.347 3.614 3.960 0.002 0.000 0.220 717 G C 1.558 176.429 174.900 -0.049 0.000 1.210 717 G CA 1.927 47.015 45.100 -0.020 0.000 0.783 717 G HN 0.334 nan 8.290 nan 0.000 0.609 718 T N 1.237 115.685 114.554 -0.177 0.000 2.720 718 T HA -0.136 4.216 4.350 0.002 0.000 0.268 718 T C 2.876 177.508 174.700 -0.113 0.000 1.037 718 T CA 1.809 63.754 62.100 -0.258 0.000 1.144 718 T CB -0.381 68.075 68.868 -0.687 0.000 0.864 718 T HN 0.359 nan 8.240 nan 0.000 0.444 719 S N 1.260 116.922 115.700 -0.063 0.000 2.355 719 S HA -0.073 4.398 4.470 0.002 0.000 0.222 719 S C 1.976 176.644 174.600 0.113 0.000 1.031 719 S CA 0.993 59.253 58.200 0.101 0.000 0.993 719 S CB -0.280 62.996 63.200 0.127 0.000 0.859 719 S HN 0.460 nan 8.310 nan 0.000 0.453 720 K N 0.491 120.954 120.400 0.105 0.000 2.044 720 K HA -0.117 4.205 4.320 0.002 0.000 0.210 720 K C 1.799 178.583 176.600 0.308 0.000 1.049 720 K CA 1.284 57.686 56.287 0.191 0.000 0.927 720 K CB -0.164 32.458 32.500 0.203 0.000 0.713 720 K HN 0.179 nan 8.250 nan 0.000 0.443 721 L N -0.277 121.102 121.223 0.260 0.000 2.168 721 L HA 0.046 4.387 4.340 0.002 0.000 0.203 721 L C 1.073 178.180 176.870 0.394 0.000 1.078 721 L CA 0.787 55.829 54.840 0.337 0.000 0.780 721 L CB 0.016 42.139 42.059 0.107 0.000 0.939 721 L HN -0.055 nan 8.230 nan 0.000 0.451 725 D N 5.678 125.575 120.400 -0.839 0.000 2.434 725 D HA 0.099 4.740 4.640 0.002 0.000 0.252 725 D C -1.403 174.468 176.300 -0.714 0.000 1.185 725 D CA -1.273 52.039 54.000 -1.146 0.000 0.886 725 D CB 1.535 42.040 40.800 -0.492 0.000 1.148 725 D HN 0.281 nan 8.370 nan 0.000 0.483 726 P HA -0.079 nan 4.420 nan 0.000 0.226 726 P C 1.019 177.964 177.300 -0.592 0.000 1.153 726 P CA 0.581 63.190 63.100 -0.818 0.000 0.777 726 P CB 0.402 31.172 31.700 -1.549 0.000 0.794 727 R N -0.325 119.771 120.500 -0.673 0.000 2.189 727 R HA 0.036 4.377 4.340 0.002 0.000 0.223 727 R C 2.423 178.546 176.300 -0.294 0.000 1.092 727 R CA 0.836 56.524 56.100 -0.685 0.000 0.989 727 R CB -0.630 28.920 30.300 -1.249 0.000 0.876 727 R HN 0.267 nan 8.270 nan 0.000 0.457 728 I N -0.074 120.440 120.570 -0.093 0.000 2.394 728 I HA -0.200 3.971 4.170 0.002 0.000 0.251 728 I C 1.714 177.877 176.117 0.078 0.000 1.136 728 I CA 1.207 62.581 61.300 0.123 0.000 1.425 728 I CB -0.246 37.783 38.000 0.050 0.000 1.079 728 I HN 0.126 nan 8.210 nan 0.000 0.425 729 T N 0.174 114.687 114.554 -0.067 0.000 2.851 729 T HA -0.035 4.316 4.350 0.002 0.000 0.262 729 T C 2.013 176.656 174.700 -0.095 0.000 1.043 729 T CA 0.851 62.856 62.100 -0.158 0.000 1.140 729 T CB -0.141 68.473 68.868 -0.424 0.000 0.872 729 T HN 0.085 nan 8.240 nan 0.000 0.446 730 V N 1.895 121.726 119.914 -0.138 0.000 2.427 730 V HA -0.091 4.031 4.120 0.002 0.000 0.248 730 V C 2.921 178.984 176.094 -0.052 0.000 1.051 730 V CA 1.508 63.733 62.300 -0.126 0.000 1.048 730 V CB -1.218 30.472 31.823 -0.221 0.000 0.666 730 V HN 0.505 nan 8.190 nan 0.000 0.456 731 A N -0.662 122.159 122.820 0.001 0.000 1.877 731 A HA -0.282 4.039 4.320 0.002 0.000 0.216 731 A C 1.966 179.589 177.584 0.065 0.000 1.186 731 A CA 1.962 54.030 52.037 0.051 0.000 0.620 731 A CB -0.946 18.155 19.000 0.169 0.000 0.822 731 A HN 0.715 nan 8.150 nan 0.000 0.443 732 W N 0.246 121.539 121.300 -0.011 0.000 2.335 732 W HA -0.253 4.409 4.660 0.003 0.000 0.311 732 W C 2.261 178.824 176.519 0.074 0.000 1.213 732 W CA 2.095 59.494 57.345 0.091 0.000 1.274 732 W CB -0.598 28.927 29.460 0.109 0.000 1.148 732 W HN 0.355 nan 8.180 nan 0.000 0.498 733 C N 0.426 119.818 119.300 0.153 0.000 2.432 733 C HA -0.088 4.374 4.460 0.002 0.000 0.280 733 C C 2.458 177.358 174.990 -0.150 0.000 1.353 733 C CA 1.300 60.298 59.018 -0.032 0.000 1.766 733 C CB -1.203 26.553 27.740 0.026 0.000 1.924 733 C HN 0.316 nan 8.230 nan 0.000 0.509 734 K N 0.578 120.890 120.400 -0.146 0.000 2.243 734 K HA -0.053 4.269 4.320 0.002 0.000 0.201 734 K C 2.164 178.607 176.600 -0.261 0.000 1.051 734 K CA 0.595 56.782 56.287 -0.166 0.000 0.970 734 K CB -0.050 32.374 32.500 -0.127 0.000 0.755 734 K HN 0.409 nan 8.250 nan 0.000 0.465 735 K N -0.119 120.049 120.400 -0.387 0.000 2.062 735 K HA -0.113 4.208 4.320 0.002 0.000 0.205 735 K C 0.805 176.871 176.600 -0.890 0.000 1.051 735 K CA 1.199 57.082 56.287 -0.673 0.000 0.941 735 K CB 0.097 32.094 32.500 -0.837 0.000 0.719 735 K HN 0.168 nan 8.250 nan 0.000 0.440 736 W N 0.023 121.057 121.300 -0.443 0.000 3.316 736 W HA 0.293 4.955 4.660 0.002 0.000 0.327 736 W C 0.949 177.267 176.519 -0.335 0.000 1.232 736 W CA 0.120 57.196 57.345 -0.449 0.000 1.805 736 W CB 0.542 29.562 29.460 -0.733 0.000 1.090 736 W HN 0.344 nan 8.180 nan 0.000 0.654 737 G N 0.560 109.261 108.800 -0.166 0.000 2.175 737 G HA2 -0.341 3.620 3.960 0.002 0.000 0.265 737 G HA3 -0.341 3.620 3.960 0.002 0.000 0.265 737 G C 0.184 175.032 174.900 -0.087 0.000 0.979 737 G CA 0.297 45.330 45.100 -0.112 0.000 0.663 737 G HN 0.073 nan 8.290 nan 0.000 0.533 738 V N 3.385 123.228 119.914 -0.118 0.000 2.485 738 V HA 0.288 4.410 4.120 0.002 0.000 0.287 738 V C -0.913 175.158 176.094 -0.038 0.000 1.022 738 V CA -0.744 61.514 62.300 -0.069 0.000 1.067 738 V CB 0.882 32.651 31.823 -0.090 0.000 0.967 738 V HN 0.306 nan 8.190 nan 0.000 0.479 739 P HA 0.104 nan 4.420 nan 0.000 0.271 739 P C 0.904 178.195 177.300 -0.015 0.000 1.226 739 P CA -0.217 62.872 63.100 -0.018 0.000 0.765 739 P CB 1.171 32.866 31.700 -0.009 0.000 0.835 740 I N 4.005 124.559 120.570 -0.027 0.000 2.300 740 I HA -0.290 3.881 4.170 0.002 0.000 0.252 740 I C 2.124 178.234 176.117 -0.011 0.000 1.119 740 I CA 1.646 62.921 61.300 -0.042 0.000 1.384 740 I CB -0.567 37.421 38.000 -0.020 0.000 1.062 740 I HN 0.458 nan 8.210 nan 0.000 0.426 741 E N -0.621 119.588 120.200 0.015 0.000 2.401 741 E HA -0.225 4.127 4.350 0.002 0.000 0.199 741 E C 1.555 178.171 176.600 0.027 0.000 1.023 741 E CA 0.665 57.086 56.400 0.035 0.000 0.859 741 E CB -0.331 29.387 29.700 0.030 0.000 0.780 741 E HN 0.387 nan 8.360 nan 0.000 0.523 742 K N 0.135 120.538 120.400 0.005 0.000 2.379 742 K HA 0.136 4.457 4.320 0.002 0.000 0.194 742 K C 1.476 178.063 176.600 -0.022 0.000 1.031 742 K CA 0.073 56.363 56.287 0.005 0.000 1.037 742 K CB 0.471 32.980 32.500 0.016 0.000 0.824 742 K HN 0.226 nan 8.250 nan 0.000 0.516 743 I N -0.792 119.726 120.570 -0.088 0.000 3.366 743 I HA 0.019 4.190 4.170 0.002 0.000 0.267 743 I C 0.116 176.182 176.117 -0.086 0.000 1.149 743 I CA 0.270 61.438 61.300 -0.220 0.000 1.436 743 I CB -0.314 37.322 38.000 -0.607 0.000 1.379 743 I HN -0.154 nan 8.210 nan 0.000 0.460 744 Y N 3.812 124.094 120.300 -0.031 0.000 2.326 744 Y HA 0.250 4.801 4.550 0.002 0.000 0.337 744 Y C 0.828 176.736 175.900 0.012 0.000 1.023 744 Y CA -1.992 56.114 58.100 0.011 0.000 1.143 744 Y CB 0.067 38.541 38.460 0.023 0.000 1.183 744 Y HN 0.276 nan 8.280 nan 0.000 0.485 745 N N 2.624 121.440 118.700 0.194 0.000 2.328 745 N HA -0.012 4.730 4.740 0.002 0.000 0.277 745 N C 1.274 176.823 175.510 0.065 0.000 1.286 745 N CA -0.320 52.789 53.050 0.099 0.000 0.949 745 N CB 0.415 38.945 38.487 0.071 0.000 1.136 745 N HN 0.471 nan 8.380 nan 0.000 0.550 746 K N -0.561 119.865 120.400 0.043 0.000 2.063 746 K HA -0.144 4.177 4.320 0.002 0.000 0.208 746 K C 1.234 177.841 176.600 0.011 0.000 1.048 746 K CA 2.087 58.394 56.287 0.033 0.000 0.928 746 K CB -1.262 31.260 32.500 0.035 0.000 0.713 746 K HN 0.672 nan 8.250 nan 0.000 0.442 747 T N 1.718 116.265 114.554 -0.010 0.000 2.732 747 T HA -0.086 4.265 4.350 0.002 0.000 0.261 747 T C 2.114 176.741 174.700 -0.122 0.000 1.040 747 T CA 1.466 63.538 62.100 -0.047 0.000 1.145 747 T CB -0.237 68.601 68.868 -0.050 0.000 0.866 747 T HN 0.395 nan 8.240 nan 0.000 0.427 748 Q N 0.339 120.042 119.800 -0.162 0.000 2.291 748 Q HA 0.071 4.413 4.340 0.002 0.000 0.205 748 Q C 2.395 178.196 176.000 -0.332 0.000 0.970 748 Q CA 0.758 56.345 55.803 -0.361 0.000 0.876 748 Q CB -0.107 28.447 28.738 -0.308 0.000 0.935 748 Q HN 0.340 nan 8.270 nan 0.000 0.455 749 R N 0.553 120.980 120.500 -0.122 0.000 2.148 749 R HA -0.091 4.251 4.340 0.002 0.000 0.223 749 R C 1.331 177.604 176.300 -0.045 0.000 1.088 749 R CA 1.014 57.089 56.100 -0.043 0.000 0.985 749 R CB 0.312 30.633 30.300 0.036 0.000 0.880 749 R HN 0.275 nan 8.270 nan 0.000 0.451 750 E N -0.520 119.655 120.200 -0.042 0.000 2.250 750 E HA -0.092 4.260 4.350 0.002 0.000 0.192 750 E C 1.566 178.182 176.600 0.027 0.000 0.986 750 E CA 0.468 56.883 56.400 0.026 0.000 0.849 750 E CB 0.209 29.942 29.700 0.053 0.000 0.797 750 E HN 0.157 nan 8.360 nan 0.000 0.482 751 K N 0.568 120.890 120.400 -0.129 0.000 2.031 751 K HA -0.069 4.252 4.320 0.002 0.000 0.205 751 K C 0.640 177.206 176.600 -0.057 0.000 1.049 751 K CA 1.015 57.181 56.287 -0.200 0.000 0.939 751 K CB 0.071 32.209 32.500 -0.603 0.000 0.717 751 K HN 0.027 nan 8.250 nan 0.000 0.438 752 F N 0.898 120.745 119.950 -0.171 0.000 2.713 752 F HA 0.330 4.858 4.527 0.002 0.000 0.294 752 F C 1.529 176.953 175.800 -0.627 0.000 1.152 752 F CA -0.452 57.254 58.000 -0.489 0.000 1.385 752 F CB -0.303 38.301 39.000 -0.659 0.000 0.981 752 F HN 0.082 nan 8.300 nan 0.000 0.514 753 A N 1.350 124.063 122.820 -0.178 0.000 1.986 753 A HA -0.199 4.123 4.320 0.002 0.000 0.220 753 A C 2.103 179.123 177.584 -0.940 0.000 1.171 753 A CA 1.759 53.608 52.037 -0.313 0.000 0.640 753 A CB -1.140 17.863 19.000 0.006 0.000 0.811 753 A HN 0.711 nan 8.150 nan 0.000 0.451 754 W N -1.219 119.371 121.300 -1.184 0.000 2.425 754 W HA 0.143 4.804 4.660 0.002 0.000 0.277 754 W C 1.710 177.467 176.519 -1.270 0.000 1.231 754 W CA 1.056 57.240 57.345 -1.935 0.000 1.248 754 W CB -0.940 27.697 29.460 -1.373 0.000 1.117 754 W HN 0.380 nan 8.180 nan 0.000 0.568 755 A N 1.075 123.006 122.820 -1.483 0.000 2.030 755 A HA 0.102 4.423 4.320 0.002 0.000 0.215 755 A C 2.045 179.183 177.584 -0.744 0.000 1.164 755 A CA 0.757 52.038 52.037 -1.259 0.000 0.697 755 A CB -0.691 17.378 19.000 -1.552 0.000 0.827 755 A HN 0.232 nan 8.150 nan 0.000 0.457 756 I N -0.239 119.968 120.570 -0.606 0.000 2.546 756 I HA -0.150 4.021 4.170 0.002 0.000 0.255 756 I C 2.020 177.960 176.117 -0.294 0.000 1.163 756 I CA 1.609 62.701 61.300 -0.348 0.000 1.457 756 I CB -0.093 37.775 38.000 -0.219 0.000 1.092 756 I HN 0.444 nan 8.210 nan 0.000 0.434 757 D N 0.593 120.761 120.400 -0.387 0.000 2.278 757 D HA -0.086 4.555 4.640 0.002 0.000 0.228 757 D C 1.356 177.532 176.300 -0.207 0.000 1.020 757 D CA 0.384 54.263 54.000 -0.202 0.000 0.922 757 D CB 0.091 40.870 40.800 -0.036 0.000 1.051 757 D HN -0.107 nan 8.370 nan 0.000 0.452 758 M N 1.318 120.722 119.600 -0.328 0.000 2.557 758 M HA 0.447 4.928 4.480 0.002 0.000 0.328 758 M C -1.553 174.572 176.300 -0.292 0.000 1.423 758 M CA -0.015 55.143 55.300 -0.236 0.000 1.418 758 M CB -0.717 31.755 32.600 -0.213 0.000 1.381 758 M HN 0.240 nan 8.290 nan 0.000 0.467 759 A N 4.571 127.271 122.820 -0.201 0.000 2.158 759 A HA 0.397 4.719 4.320 0.002 0.000 0.289 759 A C -1.212 176.310 177.584 -0.103 0.000 0.995 759 A CA -0.948 50.974 52.037 -0.191 0.000 0.915 759 A CB 0.345 19.133 19.000 -0.353 0.000 1.002 759 A HN 0.806 nan 8.150 nan 0.000 0.343 760 D N 1.959 122.344 120.400 -0.024 0.000 2.466 760 D HA 0.345 4.987 4.640 0.002 0.000 0.262 760 D C 1.135 177.429 176.300 -0.010 0.000 1.177 760 D CA 0.010 53.998 54.000 -0.021 0.000 1.035 760 D CB 0.521 41.320 40.800 -0.002 0.000 1.105 760 D HN 0.563 nan 8.370 nan 0.000 0.551 761 E N -0.294 119.877 120.200 -0.047 0.000 2.409 761 E HA -0.183 4.169 4.350 0.002 0.000 0.198 761 E C -0.145 176.429 176.600 -0.042 0.000 1.024 761 E CA 0.853 57.206 56.400 -0.079 0.000 0.861 761 E CB -0.316 29.292 29.700 -0.153 0.000 0.788 761 E HN 0.460 nan 8.360 nan 0.000 0.521 762 D N 0.294 120.692 120.400 -0.004 0.000 2.342 762 D HA -0.017 4.624 4.640 0.002 0.000 0.221 762 D C -0.364 175.967 176.300 0.051 0.000 1.101 762 D CA -0.219 53.784 54.000 0.006 0.000 0.837 762 D CB -0.197 40.597 40.800 -0.010 0.000 0.938 762 D HN 0.165 nan 8.370 nan 0.000 0.508 763 Y N 2.377 122.672 120.300 -0.007 0.000 2.544 763 Y HA 0.064 4.615 4.550 0.002 0.000 0.330 763 Y C -0.026 175.908 175.900 0.057 0.000 1.136 763 Y CA 0.214 58.328 58.100 0.023 0.000 1.417 763 Y CB 0.442 38.909 38.460 0.012 0.000 1.229 763 Y HN -0.203 nan 8.280 nan 0.000 0.532 764 E N 7.183 126.982 120.200 -0.668 0.000 2.220 764 E HA 0.137 4.488 4.350 0.002 0.000 0.256 764 E C -1.086 175.116 176.600 -0.663 0.000 0.881 764 E CA -0.758 55.372 56.400 -0.450 0.000 0.766 764 E CB 1.179 30.760 29.700 -0.199 0.000 1.187 764 E HN 0.629 nan 8.360 nan 0.000 0.419 765 F N 0.000 119.631 119.950 -0.531 0.000 2.286 765 F HA 0.000 4.528 4.527 0.002 0.000 0.279 765 F CA 0.000 57.870 58.000 -0.217 0.000 1.383 765 F CB 0.000 39.031 39.000 0.051 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574