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 2rhx_1_A DATA FIRST_RESID 204 DATA SEQUENCE ECWSWESYLE EQKAITAPVS LFQDSQAVTH NKNGFKLGMK LEGIDPQHPS DATA SEQUENCE MYFILTVAEV CGYRLRLHFD GYSECHDFWV NANSPDIHPA GWFEKTGHKL DATA SEQUENCE QPPKGYKEEE FSWSQYLRST RAQAAPKHLF VSQSHSPPPL GFQVGMKLEA DATA SEQUENCE VDRMNPSLVC VASVTDVVDS RFLVHFDNWD DTYDYWCDPS SPYIHPVGWC DATA SEQUENCE QKQGKPLTPP QDYPDPDNFC WEKYLEETGA SAVPTWAFKV RPPHSFLVNM DATA SEQUENCE KLEAVDRRNP ALIRVASVED VEDHRIKIHF DGWSHGYDFW IDADHPDIHP DATA SEQUENCE AGWCSKTGHP LQPPLGPREP SSAVD 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 204 E HA 0.000 nan 4.350 nan 0.000 0.291 204 E C 0.000 176.630 176.600 0.050 0.000 1.382 204 E CA 0.000 56.428 56.400 0.047 0.000 0.976 204 E CB 0.000 29.717 29.700 0.028 0.000 0.812 205 C N 0.810 120.147 119.300 0.063 0.000 2.587 205 C HA 0.083 4.548 4.460 0.008 0.000 0.282 205 C C 1.094 176.129 174.990 0.075 0.000 1.277 205 C CA 0.258 59.311 59.018 0.058 0.000 1.702 205 C CB -0.478 27.297 27.740 0.060 0.000 2.113 205 C HN 0.535 nan 8.230 nan 0.000 0.490 206 W N 2.318 123.587 121.300 -0.052 0.000 2.158 206 W HA 0.424 5.092 4.660 0.014 0.000 0.339 206 W C 0.205 176.684 176.519 -0.068 0.000 1.294 206 W CA 1.081 58.375 57.345 -0.086 0.000 1.231 206 W CB 0.606 29.975 29.460 -0.152 0.000 1.143 206 W HN 0.493 nan 8.180 nan 0.000 0.571 207 S N 3.392 118.649 115.700 -0.737 0.000 2.533 207 S HA 0.195 4.670 4.470 0.008 0.000 0.271 207 S C -0.231 173.758 174.600 -1.019 0.000 1.143 207 S CA -1.113 56.779 58.200 -0.514 0.000 0.891 207 S CB 0.295 63.370 63.200 -0.209 0.000 1.105 207 S HN 0.719 nan 8.310 nan 0.000 0.468 208 W N 1.476 122.482 121.300 -0.490 0.000 2.338 208 W HA -0.040 4.625 4.660 0.008 0.000 0.304 208 W C 2.494 178.915 176.519 -0.164 0.000 1.212 208 W CA 1.549 58.745 57.345 -0.249 0.000 1.264 208 W CB -0.015 29.510 29.460 0.107 0.000 1.142 208 W HN 0.817 nan 8.180 nan 0.000 0.512 209 E N 0.205 120.468 120.200 0.105 0.000 2.049 209 E HA -0.237 4.118 4.350 0.008 0.000 0.198 209 E C 2.230 178.823 176.600 -0.012 0.000 1.007 209 E CA 2.192 58.624 56.400 0.055 0.000 0.809 209 E CB -0.763 28.952 29.700 0.025 0.000 0.749 209 E HN 0.325 nan 8.360 nan 0.000 0.450 210 S N -0.562 115.072 115.700 -0.110 0.000 2.461 210 S HA -0.119 4.356 4.470 0.008 0.000 0.228 210 S C 2.058 176.604 174.600 -0.091 0.000 1.005 210 S CA 0.669 58.804 58.200 -0.108 0.000 0.942 210 S CB -0.519 62.597 63.200 -0.139 0.000 0.776 210 S HN 0.309 nan 8.310 nan 0.000 0.514 211 Y N 2.497 122.600 120.300 -0.327 0.000 2.200 211 Y HA 0.118 4.674 4.550 0.011 0.000 0.290 211 Y C 1.848 177.744 175.900 -0.007 0.000 1.137 211 Y CA 0.991 58.958 58.100 -0.223 0.000 1.163 211 Y CB -0.516 37.724 38.460 -0.366 0.000 0.988 211 Y HN 0.213 nan 8.280 nan 0.000 0.518 212 L N -0.270 120.980 121.223 0.047 0.000 2.093 212 L HA -0.165 4.180 4.340 0.008 0.000 0.208 212 L C 2.461 179.307 176.870 -0.041 0.000 1.085 212 L CA 1.282 56.134 54.840 0.021 0.000 0.755 212 L CB -0.511 41.641 42.059 0.154 0.000 0.904 212 L HN 0.117 nan 8.230 nan 0.000 0.435 213 E N 0.086 120.269 120.200 -0.028 0.000 2.047 213 E HA -0.256 4.099 4.350 0.008 0.000 0.191 213 E C 2.007 178.575 176.600 -0.053 0.000 0.987 213 E CA 1.131 57.512 56.400 -0.031 0.000 0.799 213 E CB -0.125 29.562 29.700 -0.023 0.000 0.752 213 E HN 0.510 nan 8.360 nan 0.000 0.449 214 E N 0.437 120.593 120.200 -0.074 0.000 2.077 214 E HA -0.190 4.165 4.350 0.008 0.000 0.193 214 E C 1.635 178.170 176.600 -0.108 0.000 0.989 214 E CA 0.941 57.297 56.400 -0.073 0.000 0.800 214 E CB 0.233 29.904 29.700 -0.049 0.000 0.746 214 E HN 0.113 nan 8.360 nan 0.000 0.452 215 Q N -0.052 119.625 119.800 -0.206 0.000 2.392 215 Q HA 0.019 4.364 4.340 0.008 0.000 0.203 215 Q C -0.146 175.791 176.000 -0.104 0.000 0.917 215 Q CA 0.235 55.916 55.803 -0.204 0.000 0.939 215 Q CB 0.680 29.166 28.738 -0.420 0.000 1.063 215 Q HN 0.102 nan 8.270 nan 0.000 0.516 216 K N -0.156 120.199 120.400 -0.075 0.000 3.393 216 K HA -0.164 4.161 4.320 0.008 0.000 0.272 216 K C -0.441 176.147 176.600 -0.019 0.000 1.004 216 K CA 0.880 57.148 56.287 -0.032 0.000 0.764 216 K CB -2.315 30.173 32.500 -0.021 0.000 1.373 216 K HN 0.328 nan 8.250 nan 0.000 0.458 217 A N 0.341 123.152 122.820 -0.014 0.000 2.437 217 A HA 0.938 5.263 4.320 0.008 0.000 0.292 217 A C 0.048 177.670 177.584 0.064 0.000 1.173 217 A CA -0.754 51.300 52.037 0.029 0.000 0.785 217 A CB 1.412 20.433 19.000 0.035 0.000 1.351 217 A HN 0.485 nan 8.150 nan 0.000 0.431 218 I N -2.094 118.529 120.570 0.087 0.000 2.934 218 I HA 0.805 4.980 4.170 0.008 0.000 0.306 218 I C -0.066 176.111 176.117 0.100 0.000 1.110 218 I CA -0.612 60.735 61.300 0.079 0.000 1.019 218 I CB 2.351 40.382 38.000 0.051 0.000 1.227 218 I HN 0.695 nan 8.210 nan 0.000 0.434 219 T N 1.238 115.824 114.554 0.054 0.000 2.927 219 T HA 0.756 5.111 4.350 0.008 0.000 0.281 219 T C 0.201 174.931 174.700 0.050 0.000 0.998 219 T CA -0.595 61.512 62.100 0.011 0.000 1.019 219 T CB 1.499 70.283 68.868 -0.140 0.000 1.061 219 T HN 0.963 nan 8.240 nan 0.000 0.518 220 A N 2.942 125.833 122.820 0.118 0.000 2.409 220 A HA 0.553 4.878 4.320 0.008 0.000 0.267 220 A C -2.288 175.391 177.584 0.158 0.000 1.127 220 A CA -1.425 50.699 52.037 0.146 0.000 0.795 220 A CB -0.861 18.341 19.000 0.337 0.000 1.061 220 A HN 0.700 nan 8.150 nan 0.000 0.502 221 P HA 0.064 nan 4.420 nan 0.000 0.267 221 P C 1.129 178.529 177.300 0.166 0.000 1.200 221 P CA -0.304 62.825 63.100 0.049 0.000 0.772 221 P CB 0.599 32.290 31.700 -0.014 0.000 0.855 222 V N 2.106 122.085 119.914 0.108 0.000 2.469 222 V HA -0.250 3.875 4.120 0.008 0.000 0.251 222 V C 2.199 178.418 176.094 0.208 0.000 1.064 222 V CA 2.645 65.020 62.300 0.126 0.000 1.066 222 V CB -1.380 30.443 31.823 0.001 0.000 0.667 222 V HN 0.738 nan 8.190 nan 0.000 0.461 223 S N -0.189 115.569 115.700 0.096 0.000 2.500 223 S HA -0.085 4.390 4.470 0.008 0.000 0.239 223 S C 1.709 176.318 174.600 0.015 0.000 0.989 223 S CA 1.234 59.467 58.200 0.055 0.000 0.951 223 S CB -0.561 62.646 63.200 0.011 0.000 0.759 223 S HN 0.595 nan 8.310 nan 0.000 0.523 224 L N -0.710 120.480 121.223 -0.057 0.000 2.418 224 L HA 0.312 4.657 4.340 0.008 0.000 0.218 224 L C 0.157 176.844 176.870 -0.305 0.000 1.125 224 L CA 0.057 54.664 54.840 -0.389 0.000 0.835 224 L CB -0.269 41.147 42.059 -1.073 0.000 0.953 224 L HN 0.247 nan 8.230 nan 0.000 0.454 225 F N -0.588 119.343 119.950 -0.031 0.000 2.408 225 F HA 0.334 4.865 4.527 0.007 0.000 0.325 225 F C 0.850 176.694 175.800 0.073 0.000 1.082 225 F CA -0.979 57.080 58.000 0.098 0.000 1.032 225 F CB 0.376 39.439 39.000 0.104 0.000 1.259 225 F HN -0.173 nan 8.300 nan 0.000 0.503 226 Q N 0.968 120.942 119.800 0.290 0.000 2.354 226 Q HA 0.054 4.399 4.340 0.008 0.000 0.244 226 Q C 0.612 176.720 176.000 0.180 0.000 0.969 226 Q CA -0.027 55.888 55.803 0.186 0.000 0.885 226 Q CB 0.708 29.535 28.738 0.149 0.000 1.241 226 Q HN 0.580 nan 8.270 nan 0.000 0.461 227 D N 0.652 121.133 120.400 0.134 0.000 2.133 227 D HA -0.168 4.477 4.640 0.008 0.000 0.195 227 D C 1.678 178.052 176.300 0.122 0.000 0.997 227 D CA 1.980 56.046 54.000 0.111 0.000 0.840 227 D CB -0.016 40.840 40.800 0.093 0.000 0.947 227 D HN 0.626 nan 8.370 nan 0.000 0.452 228 S N -0.048 115.734 115.700 0.137 0.000 2.419 228 S HA -0.171 4.304 4.470 0.008 0.000 0.233 228 S C 1.822 176.547 174.600 0.209 0.000 1.016 228 S CA 0.802 59.101 58.200 0.164 0.000 0.974 228 S CB -0.313 62.972 63.200 0.140 0.000 0.786 228 S HN 0.316 nan 8.310 nan 0.000 0.492 229 Q N 0.561 120.473 119.800 0.187 0.000 2.269 229 Q HA 0.299 4.644 4.340 0.008 0.000 0.201 229 Q C 2.307 178.411 176.000 0.174 0.000 0.946 229 Q CA 1.022 56.937 55.803 0.186 0.000 0.877 229 Q CB -0.218 28.630 28.738 0.183 0.000 0.963 229 Q HN 0.769 nan 8.270 nan 0.000 0.472 230 A N 0.328 123.225 122.820 0.128 0.000 2.063 230 A HA 0.094 4.419 4.320 0.008 0.000 0.211 230 A C 0.954 178.594 177.584 0.095 0.000 1.177 230 A CA -0.220 51.851 52.037 0.058 0.000 0.759 230 A CB 0.165 19.158 19.000 -0.011 0.000 0.857 230 A HN 0.194 nan 8.150 nan 0.000 0.468 231 V N 2.411 122.360 119.914 0.060 0.000 2.557 231 V HA 0.186 4.311 4.120 0.008 0.000 0.301 231 V C 1.293 177.270 176.094 -0.195 0.000 1.026 231 V CA 1.623 63.852 62.300 -0.118 0.000 1.137 231 V CB 0.901 32.676 31.823 -0.079 0.000 0.917 231 V HN 0.645 nan 8.190 nan 0.000 0.484 232 T N 1.870 116.206 114.554 -0.364 0.000 3.004 232 T HA 0.157 4.512 4.350 0.008 0.000 0.266 232 T C 1.026 175.521 174.700 -0.342 0.000 0.986 232 T CA 0.675 62.512 62.100 -0.439 0.000 0.902 232 T CB -0.364 68.287 68.868 -0.363 0.000 1.118 232 T HN 0.922 nan 8.240 nan 0.000 0.522 233 H N 0.177 119.109 119.070 -0.230 0.000 2.524 233 H HA 0.407 4.968 4.556 0.008 0.000 0.280 233 H C -0.417 174.818 175.328 -0.154 0.000 1.018 233 H CA -0.947 54.999 56.048 -0.169 0.000 1.165 233 H CB -0.025 29.680 29.762 -0.096 0.000 1.411 233 H HN 0.106 nan 8.280 nan 0.000 0.569 234 N N 2.174 120.874 118.700 0.001 0.000 2.498 234 N HA 0.148 4.893 4.740 0.008 0.000 0.287 234 N C -0.397 175.132 175.510 0.033 0.000 1.097 234 N CA -0.394 52.673 53.050 0.029 0.000 0.973 234 N CB 1.775 40.311 38.487 0.081 0.000 1.153 234 N HN 0.343 nan 8.380 nan 0.000 0.472 235 K N 0.944 121.415 120.400 0.118 0.000 2.185 235 K HA 0.158 4.483 4.320 0.008 0.000 0.271 235 K C -0.003 176.748 176.600 0.253 0.000 1.013 235 K CA -0.561 55.808 56.287 0.136 0.000 0.943 235 K CB 0.721 33.265 32.500 0.074 0.000 0.998 235 K HN 0.347 nan 8.250 nan 0.000 0.468 236 N N 1.604 120.447 118.700 0.238 0.000 2.558 236 N HA 0.095 4.840 4.740 0.008 0.000 0.233 236 N C 0.443 176.014 175.510 0.101 0.000 1.038 236 N CA -0.212 52.961 53.050 0.204 0.000 0.934 236 N CB 1.049 39.646 38.487 0.183 0.000 1.175 236 N HN 0.754 nan 8.380 nan 0.000 0.512 237 G N 2.356 111.161 108.800 0.008 0.000 2.813 237 G HA2 -0.022 3.943 3.960 0.008 0.000 0.209 237 G HA3 -0.022 3.943 3.960 0.008 0.000 0.209 237 G C 0.323 175.094 174.900 -0.215 0.000 1.150 237 G CA -0.125 44.905 45.100 -0.115 0.000 0.785 237 G HN 0.470 nan 8.290 nan 0.000 0.535 238 F N 1.216 121.090 119.950 -0.127 0.000 2.518 238 F HA 0.358 4.891 4.527 0.010 0.000 0.359 238 F C 0.724 176.474 175.800 -0.085 0.000 1.118 238 F CA 0.129 58.048 58.000 -0.135 0.000 1.287 238 F CB 0.921 39.809 39.000 -0.186 0.000 1.132 238 F HN -0.228 nan 8.300 nan 0.000 0.587 239 K N 2.847 123.299 120.400 0.087 0.000 2.375 239 K HA 0.373 4.698 4.320 0.008 0.000 0.249 239 K C -1.190 175.435 176.600 0.041 0.000 0.942 239 K CA -1.280 55.033 56.287 0.043 0.000 0.806 239 K CB 2.334 34.840 32.500 0.010 0.000 1.227 239 K HN 0.460 nan 8.250 nan 0.000 0.430 240 L N 1.574 122.806 121.223 0.014 0.000 2.640 240 L HA 0.078 4.423 4.340 0.008 0.000 0.280 240 L C 1.138 178.014 176.870 0.010 0.000 1.229 240 L CA 2.347 57.185 54.840 -0.004 0.000 0.919 240 L CB -0.406 41.644 42.059 -0.015 0.000 1.168 240 L HN 1.011 nan 8.230 nan 0.000 0.496 241 G N 3.210 112.018 108.800 0.014 0.000 2.234 241 G HA2 -0.284 3.681 3.960 0.008 0.000 0.235 241 G HA3 -0.284 3.681 3.960 0.008 0.000 0.235 241 G C 0.508 175.451 174.900 0.072 0.000 0.997 241 G CA 0.197 45.319 45.100 0.036 0.000 0.623 241 G HN 0.604 nan 8.290 nan 0.000 0.514 242 M N 1.101 120.749 119.600 0.080 0.000 2.245 242 M HA 0.335 4.820 4.480 0.008 0.000 0.344 242 M C 0.642 177.041 176.300 0.166 0.000 1.170 242 M CA 0.763 56.131 55.300 0.113 0.000 1.135 242 M CB 0.565 33.234 32.600 0.116 0.000 1.574 242 M HN 0.116 nan 8.290 nan 0.000 0.452 243 K N 3.561 124.087 120.400 0.208 0.000 2.156 243 K HA 0.857 5.182 4.320 0.008 0.000 0.250 243 K C -0.848 175.919 176.600 0.278 0.000 0.955 243 K CA -0.707 55.769 56.287 0.316 0.000 0.855 243 K CB 1.751 34.567 32.500 0.527 0.000 1.101 243 K HN 0.613 nan 8.250 nan 0.000 0.434 244 L N -2.383 119.053 121.223 0.356 0.000 2.910 244 L HA 0.550 4.895 4.340 0.008 0.000 0.271 244 L C -1.356 175.739 176.870 0.376 0.000 1.056 244 L CA -1.223 53.779 54.840 0.271 0.000 1.006 244 L CB 1.337 43.601 42.059 0.342 0.000 1.589 244 L HN 0.442 nan 8.230 nan 0.000 0.365 245 E N -0.928 119.431 120.200 0.264 0.000 2.277 245 E HA 0.795 5.150 4.350 0.008 0.000 0.266 245 E C -0.878 175.819 176.600 0.162 0.000 0.901 245 E CA -0.833 55.752 56.400 0.308 0.000 0.782 245 E CB 2.356 32.317 29.700 0.435 0.000 1.228 245 E HN 0.959 nan 8.360 nan 0.000 0.424 246 G N 0.888 109.814 108.800 0.210 0.000 2.632 246 G HA2 0.419 4.384 3.960 0.008 0.000 0.292 246 G HA3 0.419 4.384 3.960 0.008 0.000 0.292 246 G C -0.910 174.119 174.900 0.215 0.000 1.465 246 G CA -0.950 44.218 45.100 0.113 0.000 0.824 246 G HN 0.582 nan 8.290 nan 0.000 0.509 247 I N -1.202 119.411 120.570 0.072 0.000 2.823 247 I HA 0.539 4.714 4.170 0.008 0.000 0.290 247 I C -0.535 175.595 176.117 0.022 0.000 1.091 247 I CA -0.620 60.664 61.300 -0.027 0.000 1.365 247 I CB 1.368 39.294 38.000 -0.123 0.000 1.427 247 I HN 0.286 nan 8.210 nan 0.000 0.583 248 D N 5.544 125.986 120.400 0.071 0.000 2.325 248 D HA 0.267 4.912 4.640 0.008 0.000 0.251 248 D C -1.797 174.445 176.300 -0.096 0.000 1.196 248 D CA -2.407 51.615 54.000 0.037 0.000 0.866 248 D CB 1.618 42.438 40.800 0.033 0.000 1.101 248 D HN 0.324 nan 8.370 nan 0.000 0.476 249 P HA -0.140 nan 4.420 nan 0.000 0.217 249 P C 0.801 178.031 177.300 -0.116 0.000 1.148 249 P CA 1.073 64.022 63.100 -0.250 0.000 0.828 249 P CB 0.321 31.737 31.700 -0.473 0.000 0.783 250 Q N -2.418 117.307 119.800 -0.125 0.000 2.319 250 Q HA 0.047 4.392 4.340 0.008 0.000 0.202 250 Q C 0.158 176.138 176.000 -0.033 0.000 0.896 250 Q CA 0.471 56.221 55.803 -0.089 0.000 0.942 250 Q CB -0.202 28.462 28.738 -0.123 0.000 1.083 250 Q HN 0.516 nan 8.270 nan 0.000 0.510 251 H N -0.780 118.237 119.070 -0.088 0.000 2.803 251 H HA 0.159 4.719 4.556 0.007 0.000 0.219 251 H C -2.041 173.283 175.328 -0.006 0.000 1.379 251 H CA -1.450 54.570 56.048 -0.048 0.000 1.415 251 H CB 1.071 30.799 29.762 -0.057 0.000 1.943 251 H HN -0.096 nan 8.280 nan 0.000 0.569 252 P HA -0.242 nan 4.420 nan 0.000 0.219 252 P C 1.383 178.800 177.300 0.195 0.000 1.145 252 P CA 1.888 65.116 63.100 0.214 0.000 0.813 252 P CB 0.208 32.022 31.700 0.189 0.000 0.771 253 S N -3.969 111.788 115.700 0.095 0.000 2.548 253 S HA 0.132 4.607 4.470 0.008 0.000 0.215 253 S C 0.891 175.404 174.600 -0.144 0.000 0.976 253 S CA 0.020 58.227 58.200 0.012 0.000 0.908 253 S CB -0.450 62.772 63.200 0.036 0.000 0.781 253 S HN -0.119 nan 8.310 nan 0.000 0.519 254 M N 1.748 121.222 119.600 -0.211 0.000 2.367 254 M HA 0.470 4.955 4.480 0.008 0.000 0.339 254 M C -1.388 174.738 176.300 -0.289 0.000 1.177 254 M CA -0.717 54.431 55.300 -0.253 0.000 1.068 254 M CB 0.663 33.111 32.600 -0.253 0.000 1.602 254 M HN 0.138 nan 8.290 nan 0.000 0.457 255 Y N 1.348 121.661 120.300 0.022 0.000 2.364 255 Y HA 0.644 5.199 4.550 0.008 0.000 0.340 255 Y C -0.696 175.145 175.900 -0.098 0.000 0.975 255 Y CA -0.429 57.725 58.100 0.090 0.000 1.089 255 Y CB 1.545 40.069 38.460 0.106 0.000 1.192 255 Y HN 0.467 nan 8.280 nan 0.000 0.454 256 F N 2.026 122.064 119.950 0.147 0.000 2.631 256 F HA 0.552 5.087 4.527 0.014 0.000 0.328 256 F C -0.587 175.227 175.800 0.023 0.000 1.067 256 F CA -1.261 56.774 58.000 0.059 0.000 0.969 256 F CB 1.155 40.294 39.000 0.232 0.000 1.332 256 F HN 0.132 nan 8.300 nan 0.000 0.490 257 I N 3.379 124.027 120.570 0.129 0.000 2.371 257 I HA 0.321 4.496 4.170 0.008 0.000 0.290 257 I C -0.322 175.868 176.117 0.121 0.000 1.028 257 I CA -0.212 61.117 61.300 0.047 0.000 1.345 257 I CB 0.234 38.043 38.000 -0.318 0.000 1.407 257 I HN 0.315 nan 8.210 nan 0.000 0.501 258 L N 5.610 126.917 121.223 0.141 0.000 2.354 258 L HA 0.621 4.966 4.340 0.008 0.000 0.264 258 L C 0.016 176.949 176.870 0.105 0.000 1.008 258 L CA -0.555 54.291 54.840 0.009 0.000 0.819 258 L CB 2.344 44.319 42.059 -0.139 0.000 1.339 258 L HN 0.455 nan 8.230 nan 0.000 0.420 259 T N 0.502 115.093 114.554 0.061 0.000 2.863 259 T HA 0.386 4.741 4.350 0.008 0.000 0.285 259 T C -0.396 174.294 174.700 -0.016 0.000 1.009 259 T CA -0.476 61.685 62.100 0.101 0.000 0.989 259 T CB 2.288 71.262 68.868 0.176 0.000 1.004 259 T HN 0.189 nan 8.240 nan 0.000 0.455 260 V N 3.136 123.040 119.914 -0.016 0.000 2.397 260 V HA 0.304 4.429 4.120 0.008 0.000 0.262 260 V C 1.185 177.214 176.094 -0.110 0.000 1.047 260 V CA 0.078 62.316 62.300 -0.104 0.000 1.003 260 V CB 0.229 32.036 31.823 -0.026 0.000 1.037 260 V HN 1.148 nan 8.190 nan 0.000 0.480 261 A N 4.425 127.131 122.820 -0.191 0.000 2.147 261 A HA 0.269 4.594 4.320 0.008 0.000 0.211 261 A C 0.786 178.253 177.584 -0.195 0.000 1.160 261 A CA 0.404 52.333 52.037 -0.181 0.000 0.781 261 A CB 0.205 19.081 19.000 -0.207 0.000 0.842 261 A HN 0.759 nan 8.150 nan 0.000 0.475 262 E N -1.247 118.797 120.200 -0.259 0.000 2.388 262 E HA 0.479 4.834 4.350 0.008 0.000 0.282 262 E C -2.167 174.325 176.600 -0.180 0.000 1.026 262 E CA -0.466 55.815 56.400 -0.198 0.000 0.820 262 E CB 2.012 31.584 29.700 -0.215 0.000 1.226 262 E HN -0.037 nan 8.360 nan 0.000 0.432 263 V N 2.090 121.979 119.914 -0.041 0.000 2.604 263 V HA 0.571 4.696 4.120 0.008 0.000 0.305 263 V C -0.819 175.332 176.094 0.095 0.000 1.043 263 V CA -0.716 61.597 62.300 0.022 0.000 0.888 263 V CB 1.573 33.408 31.823 0.020 0.000 0.995 263 V HN 0.788 nan 8.190 nan 0.000 0.429 264 C N 4.646 124.042 119.300 0.161 0.000 2.789 264 C HA 0.694 5.159 4.460 0.008 0.000 0.367 264 C C 0.890 175.935 174.990 0.093 0.000 1.062 264 C CA 0.463 59.522 59.018 0.068 0.000 1.297 264 C CB -0.298 27.452 27.740 0.016 0.000 1.794 264 C HN 1.674 nan 8.230 nan 0.000 0.474 265 G N 4.582 113.405 108.800 0.037 0.000 2.583 265 G HA2 -0.351 3.614 3.960 0.008 0.000 0.292 265 G HA3 -0.351 3.614 3.960 0.008 0.000 0.292 265 G C 0.175 175.156 174.900 0.134 0.000 1.203 265 G CA 1.077 46.215 45.100 0.063 0.000 0.987 265 G HN 1.349 nan 8.290 nan 0.000 0.554 266 Y N 3.900 124.159 120.300 -0.069 0.000 2.495 266 Y HA 0.502 5.057 4.550 0.009 0.000 0.293 266 Y C 1.539 177.512 175.900 0.121 0.000 1.186 266 Y CA 0.277 58.360 58.100 -0.028 0.000 1.266 266 Y CB -0.142 38.212 38.460 -0.177 0.000 1.101 266 Y HN 0.429 nan 8.280 nan 0.000 0.517 267 R N 0.417 121.035 120.500 0.196 0.000 2.902 267 R HA 0.790 5.135 4.340 0.008 0.000 0.258 267 R C -1.472 174.931 176.300 0.171 0.000 1.071 267 R CA -1.117 55.123 56.100 0.233 0.000 1.024 267 R CB 1.961 32.554 30.300 0.488 0.000 1.184 267 R HN 0.154 nan 8.270 nan 0.000 0.492 268 L N -2.089 119.183 121.223 0.082 0.000 2.506 268 L HA 0.647 4.992 4.340 0.008 0.000 0.257 268 L C -0.950 175.572 176.870 -0.581 0.000 0.964 268 L CA -1.161 53.542 54.840 -0.229 0.000 0.836 268 L CB 2.231 44.051 42.059 -0.399 0.000 1.384 268 L HN 0.499 nan 8.230 nan 0.000 0.410 269 R N 2.531 122.405 120.500 -1.044 0.000 2.255 269 R HA 0.753 5.098 4.340 0.008 0.000 0.326 269 R C -1.494 174.314 176.300 -0.819 0.000 0.986 269 R CA -0.464 54.812 56.100 -1.373 0.000 0.847 269 R CB 1.053 30.294 30.300 -1.764 0.000 1.111 269 R HN 0.797 nan 8.270 nan 0.000 0.452 270 L N 3.465 124.154 121.223 -0.890 0.000 2.334 270 L HA 0.424 4.769 4.340 0.008 0.000 0.275 270 L C -0.344 176.222 176.870 -0.507 0.000 1.036 270 L CA -1.005 53.386 54.840 -0.748 0.000 0.807 270 L CB 1.490 42.903 42.059 -1.076 0.000 1.231 270 L HN 0.685 nan 8.230 nan 0.000 0.438 271 H N 1.481 120.338 119.070 -0.355 0.000 2.529 271 H HA 0.406 4.967 4.556 0.008 0.000 0.348 271 H C -1.236 174.066 175.328 -0.045 0.000 1.079 271 H CA -0.652 55.327 56.048 -0.115 0.000 1.198 271 H CB 1.123 30.860 29.762 -0.042 0.000 1.521 271 H HN 0.262 nan 8.280 nan 0.000 0.514 272 F N 3.564 123.243 119.950 -0.453 0.000 2.462 272 F HA 0.102 4.630 4.527 0.002 0.000 0.360 272 F C 0.396 175.982 175.800 -0.357 0.000 1.134 272 F CA -0.239 57.599 58.000 -0.271 0.000 1.148 272 F CB -0.126 38.735 39.000 -0.231 0.000 1.147 272 F HN 0.602 nan 8.300 nan 0.000 0.550 273 D N 2.337 122.762 120.400 0.042 0.000 2.648 273 D HA 0.234 4.879 4.640 0.008 0.000 0.229 273 D C 1.246 177.599 176.300 0.090 0.000 1.119 273 D CA 1.802 55.887 54.000 0.141 0.000 0.850 273 D CB 0.557 41.490 40.800 0.221 0.000 1.169 273 D HN 0.816 nan 8.370 nan 0.000 0.489 274 G N 0.959 109.819 108.800 0.099 0.000 2.234 274 G HA2 -0.315 3.650 3.960 0.008 0.000 0.260 274 G HA3 -0.315 3.650 3.960 0.008 0.000 0.260 274 G C 0.123 174.873 174.900 -0.249 0.000 0.987 274 G CA 0.334 45.381 45.100 -0.088 0.000 0.625 274 G HN 0.496 nan 8.290 nan 0.000 0.532 275 Y N 0.583 120.950 120.300 0.110 0.000 2.618 275 Y HA 0.701 5.254 4.550 0.004 0.000 0.326 275 Y C 1.165 177.203 175.900 0.231 0.000 1.168 275 Y CA -0.144 58.027 58.100 0.119 0.000 1.269 275 Y CB 1.051 39.516 38.460 0.008 0.000 1.388 275 Y HN 0.159 nan 8.280 nan 0.000 0.528 276 S N 0.293 116.272 115.700 0.465 0.000 2.560 276 S HA -0.066 4.409 4.470 0.008 0.000 0.284 276 S C 1.111 175.920 174.600 0.349 0.000 1.327 276 S CA -0.255 58.139 58.200 0.324 0.000 1.055 276 S CB 0.494 63.791 63.200 0.162 0.000 0.868 276 S HN 0.814 nan 8.310 nan 0.000 0.506 277 E N 1.907 122.270 120.200 0.271 0.000 2.338 277 E HA -0.130 4.225 4.350 0.008 0.000 0.197 277 E C 1.952 178.637 176.600 0.142 0.000 1.007 277 E CA 1.329 57.880 56.400 0.251 0.000 0.849 277 E CB -0.302 29.462 29.700 0.106 0.000 0.774 277 E HN 0.907 nan 8.360 nan 0.000 0.506 278 C N -0.113 119.191 119.300 0.006 0.000 2.422 278 C HA -0.022 4.443 4.460 0.008 0.000 0.286 278 C C 2.023 176.936 174.990 -0.128 0.000 1.412 278 C CA 0.123 59.077 59.018 -0.106 0.000 1.786 278 C CB -1.108 26.499 27.740 -0.221 0.000 1.835 278 C HN 0.369 nan 8.230 nan 0.000 0.533 279 H N 0.317 119.453 119.070 0.111 0.000 2.548 279 H HA 0.185 4.751 4.556 0.017 0.000 0.265 279 H C -0.110 175.435 175.328 0.361 0.000 0.969 279 H CA 0.508 56.624 56.048 0.113 0.000 1.155 279 H CB -0.347 29.355 29.762 -0.099 0.000 1.394 279 H HN 0.522 nan 8.280 nan 0.000 0.570 280 D N 1.381 122.017 120.400 0.393 0.000 2.478 280 D HA 0.077 4.722 4.640 0.008 0.000 0.234 280 D C 0.261 176.751 176.300 0.317 0.000 1.154 280 D CA 0.694 54.864 54.000 0.284 0.000 0.874 280 D CB 0.319 41.185 40.800 0.109 0.000 1.198 280 D HN 0.211 nan 8.370 nan 0.000 0.455 281 F N -1.236 118.697 119.950 -0.027 0.000 2.662 281 F HA 0.697 5.226 4.527 0.004 0.000 0.312 281 F C -1.592 174.132 175.800 -0.126 0.000 1.113 281 F CA -1.465 56.544 58.000 0.016 0.000 0.951 281 F CB 0.937 39.981 39.000 0.073 0.000 1.344 281 F HN 0.151 nan 8.300 nan 0.000 0.462 282 W N 2.371 123.709 121.300 0.064 0.000 2.551 282 W HA 0.721 5.370 4.660 -0.019 0.000 0.330 282 W C -0.727 175.803 176.519 0.019 0.000 1.063 282 W CA -0.752 56.568 57.345 -0.042 0.000 1.222 282 W CB 1.914 31.390 29.460 0.027 0.000 1.349 282 W HN 0.583 nan 8.180 nan 0.000 0.536 283 V N 0.181 120.174 119.914 0.132 0.000 3.159 283 V HA 0.597 4.722 4.120 0.008 0.000 0.308 283 V C -0.617 175.493 176.094 0.027 0.000 1.190 283 V CA -1.348 60.993 62.300 0.069 0.000 1.037 283 V CB 1.739 33.526 31.823 -0.060 0.000 1.060 283 V HN 0.527 nan 8.190 nan 0.000 0.437 284 N N 0.834 119.540 118.700 0.010 0.000 2.515 284 N HA 0.541 5.286 4.740 0.008 0.000 0.279 284 N C 1.089 176.417 175.510 -0.302 0.000 1.164 284 N CA 0.172 53.204 53.050 -0.031 0.000 0.982 284 N CB 1.856 40.439 38.487 0.159 0.000 1.170 284 N HN 1.064 nan 8.380 nan 0.000 0.474 285 A N 1.289 123.724 122.820 -0.641 0.000 2.125 285 A HA -0.179 4.146 4.320 0.008 0.000 0.219 285 A C 1.095 178.470 177.584 -0.348 0.000 1.156 285 A CA 1.135 52.788 52.037 -0.639 0.000 0.671 285 A CB -0.537 18.000 19.000 -0.773 0.000 0.794 285 A HN 0.755 nan 8.150 nan 0.000 0.459 286 N N -0.305 118.268 118.700 -0.212 0.000 2.279 286 N HA 0.059 4.804 4.740 0.008 0.000 0.226 286 N C 0.071 175.579 175.510 -0.003 0.000 1.126 286 N CA 0.479 53.549 53.050 0.033 0.000 0.846 286 N CB -0.474 38.168 38.487 0.258 0.000 1.050 286 N HN 0.136 nan 8.380 nan 0.000 0.502 287 S N 1.766 117.410 115.700 -0.094 0.000 2.549 287 S HA 0.175 4.650 4.470 0.008 0.000 0.283 287 S C -1.368 173.158 174.600 -0.124 0.000 1.320 287 S CA -0.918 57.221 58.200 -0.102 0.000 1.058 287 S CB 0.808 63.923 63.200 -0.141 0.000 0.882 287 S HN 0.224 nan 8.310 nan 0.000 0.498 288 P HA 0.197 nan 4.420 nan 0.000 0.255 288 P C -0.214 176.871 177.300 -0.358 0.000 1.248 288 P CA 0.176 63.166 63.100 -0.182 0.000 0.807 288 P CB 0.171 31.793 31.700 -0.130 0.000 1.150 289 D N 0.682 120.876 120.400 -0.344 0.000 2.328 289 D HA 0.138 4.783 4.640 0.008 0.000 0.221 289 D C 1.083 177.102 176.300 -0.469 0.000 1.072 289 D CA 0.274 54.025 54.000 -0.415 0.000 0.850 289 D CB 0.563 41.214 40.800 -0.247 0.000 0.922 289 D HN 0.396 nan 8.370 nan 0.000 0.516 290 I N -2.441 117.807 120.570 -0.537 0.000 2.785 290 I HA 0.498 4.673 4.170 0.008 0.000 0.302 290 I C -0.638 175.095 176.117 -0.640 0.000 1.069 290 I CA -0.831 60.227 61.300 -0.404 0.000 1.045 290 I CB 2.551 40.508 38.000 -0.072 0.000 1.236 290 I HN -0.257 nan 8.210 nan 0.000 0.429 291 H N 1.837 120.768 119.070 -0.233 0.000 2.980 291 H HA 0.522 5.083 4.556 0.009 0.000 0.367 291 H C -2.786 171.921 175.328 -1.034 0.000 1.206 291 H CA -1.657 53.953 56.048 -0.729 0.000 1.126 291 H CB 2.420 31.495 29.762 -1.145 0.000 1.838 291 H HN 0.437 nan 8.280 nan 0.000 0.552 292 P HA 0.157 nan 4.420 nan 0.000 0.274 292 P C -0.329 176.697 177.300 -0.457 0.000 1.237 292 P CA -0.452 62.007 63.100 -1.067 0.000 0.793 292 P CB 0.724 31.874 31.700 -0.917 0.000 0.977 293 A N 1.017 123.508 122.820 -0.548 0.000 2.567 293 A HA 0.367 4.692 4.320 0.008 0.000 0.240 293 A C 1.482 178.704 177.584 -0.604 0.000 1.053 293 A CA 1.005 52.497 52.037 -0.908 0.000 0.755 293 A CB -1.686 16.251 19.000 -1.773 0.000 0.978 293 A HN 0.904 nan 8.150 nan 0.000 0.507 294 G N 1.126 109.693 108.800 -0.389 0.000 2.194 294 G HA2 -0.331 3.634 3.960 0.008 0.000 0.236 294 G HA3 -0.331 3.634 3.960 0.008 0.000 0.236 294 G C 0.804 175.540 174.900 -0.273 0.000 0.987 294 G CA 0.941 45.861 45.100 -0.299 0.000 0.635 294 G HN 1.397 nan 8.290 nan 0.000 0.520 295 W N 1.700 122.800 121.300 -0.333 0.000 2.355 295 W HA 0.035 4.701 4.660 0.010 0.000 0.309 295 W C 2.361 178.734 176.519 -0.243 0.000 1.206 295 W CA 2.848 60.019 57.345 -0.290 0.000 1.284 295 W CB -0.511 28.775 29.460 -0.291 0.000 1.145 295 W HN 0.519 nan 8.180 nan 0.000 0.502 296 F N 0.352 120.292 119.950 -0.017 0.000 2.186 296 F HA -0.061 4.470 4.527 0.008 0.000 0.299 296 F C 2.095 177.742 175.800 -0.255 0.000 1.090 296 F CA 1.863 59.679 58.000 -0.306 0.000 1.307 296 F CB -1.322 37.676 39.000 -0.003 0.000 1.019 296 F HN 0.052 nan 8.300 nan 0.000 0.489 297 E N 1.074 120.924 120.200 -0.584 0.000 2.072 297 E HA -0.235 4.120 4.350 0.008 0.000 0.191 297 E C 2.252 178.711 176.600 -0.234 0.000 0.985 297 E CA 1.147 57.372 56.400 -0.293 0.000 0.801 297 E CB -0.148 29.314 29.700 -0.398 0.000 0.750 297 E HN 0.526 nan 8.360 nan 0.000 0.452 298 K N -0.132 120.074 120.400 -0.324 0.000 2.103 298 K HA -0.089 4.236 4.320 0.008 0.000 0.204 298 K C 1.903 178.313 176.600 -0.317 0.000 1.052 298 K CA 1.691 57.813 56.287 -0.275 0.000 0.945 298 K CB 0.014 32.357 32.500 -0.262 0.000 0.722 298 K HN 0.189 nan 8.250 nan 0.000 0.443 299 T N -3.548 110.701 114.554 -0.509 0.000 3.081 299 T HA 0.199 4.554 4.350 0.008 0.000 0.250 299 T C 1.112 175.592 174.700 -0.368 0.000 1.100 299 T CA 0.435 62.248 62.100 -0.478 0.000 1.038 299 T CB 0.510 68.885 68.868 -0.822 0.000 0.962 299 T HN 0.341 nan 8.240 nan 0.000 0.516 300 G N 0.981 109.608 108.800 -0.288 0.000 2.132 300 G HA2 -0.200 3.765 3.960 0.008 0.000 0.234 300 G HA3 -0.200 3.765 3.960 0.008 0.000 0.234 300 G C -0.220 174.506 174.900 -0.290 0.000 0.989 300 G CA -0.053 44.902 45.100 -0.242 0.000 0.676 300 G HN 0.743 nan 8.290 nan 0.000 0.522 301 H N -0.163 118.807 119.070 -0.166 0.000 2.495 301 H HA 0.643 5.204 4.556 0.009 0.000 0.350 301 H C 0.565 175.894 175.328 0.001 0.000 1.202 301 H CA 0.177 56.176 56.048 -0.082 0.000 1.322 301 H CB 1.130 30.735 29.762 -0.261 0.000 1.544 301 H HN 0.300 nan 8.280 nan 0.000 0.565 302 K N 1.509 121.981 120.400 0.119 0.000 2.098 302 K HA 0.458 4.783 4.320 0.008 0.000 0.258 302 K C -1.298 175.163 176.600 -0.233 0.000 0.973 302 K CA -0.769 55.486 56.287 -0.054 0.000 0.898 302 K CB 0.911 33.397 32.500 -0.023 0.000 1.057 302 K HN 0.439 nan 8.250 nan 0.000 0.447 303 L N 2.255 123.160 121.223 -0.531 0.000 2.362 303 L HA 0.322 4.667 4.340 0.008 0.000 0.271 303 L C -1.247 175.277 176.870 -0.577 0.000 1.002 303 L CA -0.390 54.017 54.840 -0.721 0.000 0.818 303 L CB 2.061 43.288 42.059 -1.386 0.000 1.298 303 L HN 0.583 nan 8.230 nan 0.000 0.420 304 Q N 6.049 125.426 119.800 -0.705 0.000 2.421 304 Q HA 0.379 4.724 4.340 0.008 0.000 0.242 304 Q C -2.357 173.245 176.000 -0.664 0.000 1.024 304 Q CA -2.013 53.320 55.803 -0.783 0.000 0.891 304 Q CB 0.845 28.689 28.738 -1.490 0.000 1.222 304 Q HN 0.451 nan 8.270 nan 0.000 0.483 305 P HA 0.118 nan 4.420 nan 0.000 0.270 305 P C -2.442 174.745 177.300 -0.189 0.000 1.227 305 P CA -1.127 61.717 63.100 -0.427 0.000 0.788 305 P CB -0.120 31.446 31.700 -0.223 0.000 0.926 306 P HA 0.079 nan 4.420 nan 0.000 0.269 306 P C 0.022 177.311 177.300 -0.018 0.000 1.217 306 P CA 0.055 63.077 63.100 -0.130 0.000 0.783 306 P CB 0.225 31.722 31.700 -0.337 0.000 0.898 307 K N 1.435 121.632 120.400 -0.338 0.000 2.511 307 K HA 0.165 4.490 4.320 0.008 0.000 0.280 307 K C 1.169 177.781 176.600 0.019 0.000 1.008 307 K CA 1.215 57.279 56.287 -0.372 0.000 1.050 307 K CB -0.770 31.210 32.500 -0.866 0.000 0.889 307 K HN 0.756 nan 8.250 nan 0.000 0.484 308 G N 2.794 111.638 108.800 0.073 0.000 2.234 308 G HA2 -0.264 3.701 3.960 0.008 0.000 0.235 308 G HA3 -0.264 3.701 3.960 0.008 0.000 0.235 308 G C -0.626 174.317 174.900 0.071 0.000 0.997 308 G CA -0.061 45.083 45.100 0.073 0.000 0.623 308 G HN 0.558 nan 8.290 nan 0.000 0.514 309 Y N 1.188 121.495 120.300 0.012 0.000 2.376 309 Y HA 0.676 5.231 4.550 0.008 0.000 0.325 309 Y C 0.912 176.817 175.900 0.008 0.000 1.199 309 Y CA -0.508 57.609 58.100 0.029 0.000 1.206 309 Y CB 1.115 39.604 38.460 0.049 0.000 1.229 309 Y HN 0.011 nan 8.280 nan 0.000 0.480 310 K N 1.002 121.499 120.400 0.162 0.000 2.123 310 K HA 0.134 4.459 4.320 0.008 0.000 0.259 310 K C 0.844 177.502 176.600 0.097 0.000 0.960 310 K CA -0.693 55.646 56.287 0.087 0.000 0.872 310 K CB 1.405 33.935 32.500 0.049 0.000 1.079 310 K HN 0.750 nan 8.250 nan 0.000 0.440 311 E N 1.985 122.202 120.200 0.028 0.000 2.273 311 E HA -0.244 4.111 4.350 0.008 0.000 0.198 311 E C 0.402 177.042 176.600 0.067 0.000 1.002 311 E CA 1.493 57.892 56.400 -0.002 0.000 0.828 311 E CB 0.345 30.011 29.700 -0.057 0.000 0.747 311 E HN 0.484 nan 8.360 nan 0.000 0.491 312 E N -0.294 119.950 120.200 0.073 0.000 2.318 312 E HA -0.069 4.286 4.350 0.008 0.000 0.193 312 E C 1.246 177.911 176.600 0.108 0.000 0.998 312 E CA 0.339 56.788 56.400 0.081 0.000 0.859 312 E CB 0.129 29.859 29.700 0.050 0.000 0.812 312 E HN 0.377 nan 8.360 nan 0.000 0.492 313 E N 0.412 120.696 120.200 0.141 0.000 2.489 313 E HA 0.016 4.371 4.350 0.008 0.000 0.193 313 E C -0.160 176.610 176.600 0.283 0.000 1.057 313 E CA -0.147 56.350 56.400 0.162 0.000 0.866 313 E CB 0.066 29.831 29.700 0.109 0.000 0.916 313 E HN 0.041 nan 8.360 nan 0.000 0.500 314 F N 1.547 121.566 119.950 0.115 0.000 2.404 314 F HA 0.306 4.838 4.527 0.008 0.000 0.345 314 F C -0.307 175.494 175.800 0.002 0.000 1.110 314 F CA -0.531 57.479 58.000 0.016 0.000 1.130 314 F CB 1.510 40.391 39.000 -0.198 0.000 1.129 314 F HN -0.325 nan 8.300 nan 0.000 0.500 315 S N 5.885 121.046 115.700 -0.899 0.000 2.720 315 S HA 0.168 4.643 4.470 0.008 0.000 0.278 315 S C 0.222 174.384 174.600 -0.730 0.000 1.172 315 S CA -0.782 57.086 58.200 -0.554 0.000 1.019 315 S CB 0.164 63.261 63.200 -0.172 0.000 1.049 315 S HN 0.886 nan 8.310 nan 0.000 0.483 316 W N 3.127 124.112 121.300 -0.524 0.000 2.304 316 W HA -0.254 4.410 4.660 0.006 0.000 0.315 316 W C 2.782 179.252 176.519 -0.081 0.000 1.233 316 W CA 2.081 59.292 57.345 -0.223 0.000 1.261 316 W CB -0.364 29.095 29.460 -0.002 0.000 1.150 316 W HN 0.895 nan 8.180 nan 0.000 0.494 317 S N -0.305 115.501 115.700 0.178 0.000 2.359 317 S HA -0.367 4.108 4.470 0.008 0.000 0.223 317 S C 1.721 176.369 174.600 0.080 0.000 1.039 317 S CA 1.668 59.938 58.200 0.116 0.000 1.042 317 S CB -0.986 62.254 63.200 0.067 0.000 0.915 317 S HN 0.358 nan 8.310 nan 0.000 0.439 318 Q N 0.311 120.130 119.800 0.031 0.000 2.079 318 Q HA -0.081 4.264 4.340 0.008 0.000 0.200 318 Q C 1.920 177.961 176.000 0.068 0.000 0.974 318 Q CA 1.603 57.428 55.803 0.036 0.000 0.840 318 Q CB -0.963 27.788 28.738 0.022 0.000 0.898 318 Q HN 0.678 nan 8.270 nan 0.000 0.430 319 Y N 0.404 120.633 120.300 -0.118 0.000 2.128 319 Y HA -0.206 4.348 4.550 0.006 0.000 0.284 319 Y C 1.733 177.673 175.900 0.066 0.000 1.154 319 Y CA 1.897 59.950 58.100 -0.079 0.000 1.149 319 Y CB -0.300 37.952 38.460 -0.346 0.000 0.976 319 Y HN 0.173 nan 8.280 nan 0.000 0.505 320 L N -0.545 120.773 121.223 0.158 0.000 2.131 320 L HA -0.243 4.102 4.340 0.008 0.000 0.210 320 L C 2.668 179.549 176.870 0.017 0.000 1.092 320 L CA 1.350 56.259 54.840 0.116 0.000 0.759 320 L CB -0.488 41.699 42.059 0.212 0.000 0.903 320 L HN 0.156 nan 8.230 nan 0.000 0.435 321 R N -0.620 119.893 120.500 0.021 0.000 2.062 321 R HA -0.086 4.259 4.340 0.008 0.000 0.229 321 R C 2.529 178.816 176.300 -0.021 0.000 1.128 321 R CA 1.546 57.650 56.100 0.007 0.000 0.960 321 R CB -0.285 30.026 30.300 0.019 0.000 0.855 321 R HN 0.254 nan 8.270 nan 0.000 0.432 322 S N 0.008 115.686 115.700 -0.036 0.000 2.383 322 S HA -0.134 4.341 4.470 0.008 0.000 0.229 322 S C 1.942 176.490 174.600 -0.088 0.000 1.030 322 S CA 2.005 60.180 58.200 -0.041 0.000 1.002 322 S CB -0.221 62.980 63.200 0.000 0.000 0.829 322 S HN 0.585 nan 8.310 nan 0.000 0.467 323 T N -1.371 113.075 114.554 -0.181 0.000 3.081 323 T HA 0.241 4.595 4.350 0.008 0.000 0.250 323 T C 0.477 175.133 174.700 -0.074 0.000 1.100 323 T CA -0.236 61.764 62.100 -0.167 0.000 1.038 323 T CB -0.256 68.416 68.868 -0.325 0.000 0.962 323 T HN 0.293 nan 8.240 nan 0.000 0.516 324 R N 0.591 121.062 120.500 -0.047 0.000 3.333 324 R HA -0.095 4.250 4.340 0.008 0.000 0.256 324 R C -0.004 176.298 176.300 0.003 0.000 1.010 324 R CA 0.273 56.365 56.100 -0.012 0.000 0.680 324 R CB -2.291 28.004 30.300 -0.009 0.000 1.102 324 R HN 0.726 nan 8.270 nan 0.000 0.440 325 A N 0.169 123.000 122.820 0.018 0.000 2.437 325 A HA 0.729 5.054 4.320 0.008 0.000 0.292 325 A C -0.585 177.042 177.584 0.072 0.000 1.173 325 A CA -0.814 51.252 52.037 0.049 0.000 0.785 325 A CB 1.397 20.440 19.000 0.071 0.000 1.351 325 A HN 0.128 nan 8.150 nan 0.000 0.431 326 Q N -0.241 119.602 119.800 0.072 0.000 2.301 326 Q HA 0.642 4.987 4.340 0.008 0.000 0.267 326 Q C -0.380 175.662 176.000 0.070 0.000 1.035 326 Q CA -0.609 55.228 55.803 0.057 0.000 0.856 326 Q CB 2.028 30.783 28.738 0.029 0.000 1.337 326 Q HN 0.886 nan 8.270 nan 0.000 0.450 327 A N 0.851 123.682 122.820 0.018 0.000 2.310 327 A HA 0.678 5.003 4.320 0.008 0.000 0.299 327 A C -0.173 177.394 177.584 -0.028 0.000 1.147 327 A CA -0.321 51.689 52.037 -0.044 0.000 0.818 327 A CB 0.579 19.434 19.000 -0.242 0.000 1.096 327 A HN 0.740 nan 8.150 nan 0.000 0.495 328 A N 3.585 126.425 122.820 0.034 0.000 2.520 328 A HA 0.506 4.831 4.320 0.008 0.000 0.245 328 A C -2.252 175.334 177.584 0.003 0.000 1.072 328 A CA -0.850 51.203 52.037 0.027 0.000 0.761 328 A CB -0.768 18.349 19.000 0.195 0.000 1.004 328 A HN 0.612 nan 8.150 nan 0.000 0.499 329 P HA 0.026 nan 4.420 nan 0.000 0.265 329 P C 0.491 177.744 177.300 -0.078 0.000 1.187 329 P CA 0.070 63.085 63.100 -0.142 0.000 0.766 329 P CB 0.500 32.049 31.700 -0.252 0.000 0.820 330 K N 1.521 121.921 120.400 -0.000 0.000 2.147 330 K HA -0.206 4.119 4.320 0.008 0.000 0.205 330 K C 1.593 178.307 176.600 0.189 0.000 1.049 330 K CA 1.678 58.026 56.287 0.103 0.000 0.936 330 K CB -0.575 31.968 32.500 0.072 0.000 0.722 330 K HN 0.713 nan 8.250 nan 0.000 0.446 331 H N -0.290 118.853 119.070 0.121 0.000 2.568 331 H HA 0.031 4.592 4.556 0.009 0.000 0.275 331 H C 1.237 176.588 175.328 0.040 0.000 1.028 331 H CA 0.600 56.699 56.048 0.084 0.000 1.173 331 H CB -0.367 29.412 29.762 0.029 0.000 1.335 331 H HN 0.122 nan 8.280 nan 0.000 0.614 332 L N -0.975 120.098 121.223 -0.250 0.000 2.513 332 L HA 0.221 4.566 4.340 0.008 0.000 0.222 332 L C -0.200 176.515 176.870 -0.259 0.000 1.096 332 L CA -0.310 54.293 54.840 -0.395 0.000 0.857 332 L CB 0.097 41.541 42.059 -1.025 0.000 1.026 332 L HN 0.116 nan 8.230 nan 0.000 0.469 333 F N 0.034 119.980 119.950 -0.007 0.000 2.411 333 F HA 0.134 4.666 4.527 0.008 0.000 0.350 333 F C 1.318 177.151 175.800 0.053 0.000 1.114 333 F CA -0.694 57.330 58.000 0.040 0.000 1.135 333 F CB 0.878 39.882 39.000 0.007 0.000 1.120 333 F HN -0.271 nan 8.300 nan 0.000 0.495 334 V N -0.595 119.426 119.914 0.178 0.000 2.809 334 V HA -0.012 4.113 4.120 0.008 0.000 0.256 334 V C 0.686 176.863 176.094 0.138 0.000 1.080 334 V CA 1.054 63.440 62.300 0.143 0.000 1.102 334 V CB -0.193 31.692 31.823 0.103 0.000 0.705 334 V HN 0.606 nan 8.190 nan 0.000 0.475 335 S N 0.159 115.941 115.700 0.137 0.000 2.669 335 S HA 0.524 4.999 4.470 0.008 0.000 0.315 335 S C 0.045 174.729 174.600 0.139 0.000 1.106 335 S CA -0.517 57.753 58.200 0.115 0.000 1.107 335 S CB 1.181 64.415 63.200 0.056 0.000 0.990 335 S HN 0.612 nan 8.310 nan 0.000 0.471 336 Q N 2.224 122.047 119.800 0.039 0.000 2.093 336 Q HA 0.292 4.637 4.340 0.008 0.000 0.217 336 Q C -0.126 175.809 176.000 -0.109 0.000 0.785 336 Q CA -0.226 55.520 55.803 -0.095 0.000 1.038 336 Q CB 1.044 29.535 28.738 -0.412 0.000 1.190 336 Q HN 0.734 nan 8.270 nan 0.000 0.468 337 S N 0.733 116.475 115.700 0.070 0.000 3.797 337 S HA -0.167 4.308 4.470 0.008 0.000 0.374 337 S C 0.088 174.727 174.600 0.064 0.000 0.970 337 S CA 0.452 58.720 58.200 0.114 0.000 1.177 337 S CB -0.812 62.484 63.200 0.160 0.000 0.891 337 S HN 0.574 nan 8.310 nan 0.000 0.491 338 H N -0.350 118.802 119.070 0.137 0.000 3.241 338 H HA 0.317 4.878 4.556 0.009 0.000 0.260 338 H C 1.137 176.523 175.328 0.096 0.000 1.084 338 H CA 0.741 56.849 56.048 0.100 0.000 1.203 338 H CB 0.397 30.218 29.762 0.097 0.000 1.524 338 H HN 0.641 nan 8.280 nan 0.000 0.521 339 S N 1.996 117.827 115.700 0.218 0.000 2.730 339 S HA 0.470 4.945 4.470 0.008 0.000 0.284 339 S C -2.438 172.250 174.600 0.147 0.000 1.153 339 S CA -1.376 56.924 58.200 0.166 0.000 0.995 339 S CB 1.976 65.267 63.200 0.151 0.000 1.058 339 S HN -0.028 nan 8.310 nan 0.000 0.552 340 P HA 0.296 nan 4.420 nan 0.000 0.271 340 P C -2.542 174.845 177.300 0.144 0.000 1.220 340 P CA -1.058 62.119 63.100 0.128 0.000 0.768 340 P CB -0.151 31.619 31.700 0.116 0.000 0.848 341 P HA 0.166 nan 4.420 nan 0.000 0.272 341 P C -2.338 175.074 177.300 0.186 0.000 1.240 341 P CA -1.699 61.507 63.100 0.175 0.000 0.791 341 P CB -0.822 30.977 31.700 0.165 0.000 0.978 342 P HA 0.070 nan 4.420 nan 0.000 0.267 342 P C -0.060 177.387 177.300 0.245 0.000 1.209 342 P CA -0.204 63.036 63.100 0.233 0.000 0.763 342 P CB 0.307 32.174 31.700 0.278 0.000 0.816 343 L N 4.348 125.716 121.223 0.242 0.000 2.615 343 L HA 0.173 4.518 4.340 0.008 0.000 0.271 343 L C 1.625 178.571 176.870 0.128 0.000 1.183 343 L CA 2.039 57.035 54.840 0.259 0.000 0.933 343 L CB -0.969 41.294 42.059 0.339 0.000 1.199 343 L HN 0.865 nan 8.230 nan 0.000 0.487 344 G N 3.223 112.032 108.800 0.016 0.000 2.179 344 G HA2 -0.307 3.658 3.960 0.008 0.000 0.260 344 G HA3 -0.307 3.658 3.960 0.008 0.000 0.260 344 G C 0.111 174.628 174.900 -0.638 0.000 0.977 344 G CA 0.056 44.884 45.100 -0.453 0.000 0.641 344 G HN 0.420 nan 8.290 nan 0.000 0.533 345 F N 1.793 121.533 119.950 -0.349 0.000 2.347 345 F HA 0.606 5.138 4.527 0.009 0.000 0.366 345 F C 0.539 176.198 175.800 -0.236 0.000 1.107 345 F CA -0.506 57.222 58.000 -0.454 0.000 1.058 345 F CB 1.556 40.075 39.000 -0.802 0.000 1.236 345 F HN 0.081 nan 8.300 nan 0.000 0.456 346 Q N 1.708 121.461 119.800 -0.078 0.000 2.387 346 Q HA 0.524 4.869 4.340 0.008 0.000 0.273 346 Q C -0.805 175.194 176.000 -0.002 0.000 1.089 346 Q CA -1.385 54.414 55.803 -0.007 0.000 0.824 346 Q CB 3.177 31.904 28.738 -0.018 0.000 1.367 346 Q HN 0.280 nan 8.270 nan 0.000 0.443 347 V N 1.496 121.431 119.914 0.036 0.000 2.644 347 V HA 0.066 4.191 4.120 0.008 0.000 0.305 347 V C 1.274 177.376 176.094 0.012 0.000 1.053 347 V CA 2.245 64.567 62.300 0.036 0.000 1.186 347 V CB 0.127 31.976 31.823 0.043 0.000 0.895 347 V HN 1.158 nan 8.190 nan 0.000 0.490 348 G N 3.922 112.732 108.800 0.016 0.000 2.232 348 G HA2 -0.217 3.748 3.960 0.008 0.000 0.226 348 G HA3 -0.217 3.748 3.960 0.008 0.000 0.226 348 G C 0.176 175.080 174.900 0.008 0.000 0.996 348 G CA 0.091 45.199 45.100 0.015 0.000 0.626 348 G HN 0.539 nan 8.290 nan 0.000 0.509 349 M N 0.949 120.534 119.600 -0.024 0.000 2.226 349 M HA 0.435 4.920 4.480 0.008 0.000 0.324 349 M C 0.472 176.772 176.300 0.001 0.000 1.112 349 M CA 0.200 55.468 55.300 -0.055 0.000 1.176 349 M CB 0.592 33.097 32.600 -0.158 0.000 1.430 349 M HN -0.055 nan 8.290 nan 0.000 0.462 350 K N 2.693 123.100 120.400 0.011 0.000 2.221 350 K HA 0.874 5.199 4.320 0.008 0.000 0.243 350 K C -0.728 175.887 176.600 0.025 0.000 0.968 350 K CA -0.593 55.762 56.287 0.113 0.000 0.846 350 K CB 1.998 34.660 32.500 0.269 0.000 1.141 350 K HN 0.780 nan 8.250 nan 0.000 0.434 351 L N -2.738 118.573 121.223 0.145 0.000 2.963 351 L HA 0.536 4.881 4.340 0.008 0.000 0.273 351 L C -1.132 175.905 176.870 0.278 0.000 1.078 351 L CA -1.118 53.800 54.840 0.131 0.000 0.970 351 L CB 1.715 43.931 42.059 0.262 0.000 1.564 351 L HN 0.392 nan 8.230 nan 0.000 0.381 352 E N 0.309 120.651 120.200 0.237 0.000 2.183 352 E HA 0.795 5.150 4.350 0.008 0.000 0.271 352 E C -1.056 175.670 176.600 0.210 0.000 0.919 352 E CA -0.812 55.769 56.400 0.302 0.000 0.781 352 E CB 2.245 32.154 29.700 0.348 0.000 1.140 352 E HN 0.806 nan 8.360 nan 0.000 0.402 353 A N 2.156 125.113 122.820 0.227 0.000 2.549 353 A HA 0.484 4.809 4.320 0.008 0.000 0.297 353 A C -0.967 176.862 177.584 0.408 0.000 1.061 353 A CA -0.667 51.518 52.037 0.247 0.000 0.690 353 A CB 1.331 20.385 19.000 0.090 0.000 1.287 353 A HN 0.378 nan 8.150 nan 0.000 0.402 354 V N 2.271 122.421 119.914 0.393 0.000 2.555 354 V HA 0.149 4.274 4.120 0.008 0.000 0.286 354 V C 0.173 176.485 176.094 0.364 0.000 1.044 354 V CA -0.110 62.390 62.300 0.333 0.000 1.026 354 V CB 1.164 33.190 31.823 0.339 0.000 0.981 354 V HN 0.869 nan 8.190 nan 0.000 0.480 355 D N 4.728 125.155 120.400 0.046 0.000 2.338 355 D HA 0.111 4.755 4.640 0.008 0.000 0.255 355 D C 1.264 177.485 176.300 -0.132 0.000 1.237 355 D CA -0.077 53.759 54.000 -0.274 0.000 0.883 355 D CB 0.693 41.081 40.800 -0.686 0.000 1.087 355 D HN 0.417 nan 8.370 nan 0.000 0.485 356 R N 3.409 123.848 120.500 -0.101 0.000 2.235 356 R HA -0.003 4.342 4.340 0.008 0.000 0.213 356 R C 1.511 177.724 176.300 -0.145 0.000 1.059 356 R CA 0.698 56.659 56.100 -0.231 0.000 0.997 356 R CB 0.137 30.152 30.300 -0.475 0.000 0.884 356 R HN 0.578 nan 8.270 nan 0.000 0.462 357 M N -0.156 119.384 119.600 -0.099 0.000 2.476 357 M HA 0.049 4.534 4.480 0.008 0.000 0.262 357 M C 0.078 176.323 176.300 -0.091 0.000 1.111 357 M CA 0.935 56.200 55.300 -0.059 0.000 1.127 357 M CB 0.089 32.709 32.600 0.033 0.000 1.376 357 M HN -0.025 nan 8.290 nan 0.000 0.465 358 N N 1.207 119.816 118.700 -0.152 0.000 2.711 358 N HA 0.181 4.926 4.740 0.008 0.000 0.263 358 N C -2.242 173.184 175.510 -0.141 0.000 1.667 358 N CA -0.673 52.282 53.050 -0.158 0.000 0.785 358 N CB 1.040 39.380 38.487 -0.244 0.000 1.231 358 N HN 0.059 nan 8.380 nan 0.000 0.503 359 P HA -0.123 nan 4.420 nan 0.000 0.231 359 P C 1.013 178.308 177.300 -0.008 0.000 1.154 359 P CA 1.108 64.186 63.100 -0.036 0.000 0.762 359 P CB 0.214 31.900 31.700 -0.024 0.000 0.790 360 S N -1.794 113.885 115.700 -0.034 0.000 2.556 360 S HA 0.144 4.619 4.470 0.008 0.000 0.216 360 S C 0.645 175.238 174.600 -0.011 0.000 0.970 360 S CA -0.460 57.733 58.200 -0.012 0.000 0.912 360 S CB -0.697 62.488 63.200 -0.026 0.000 0.790 360 S HN 0.045 nan 8.310 nan 0.000 0.504 361 L N 2.085 123.280 121.223 -0.048 0.000 2.295 361 L HA 0.627 4.972 4.340 0.008 0.000 0.285 361 L C -0.863 176.011 176.870 0.006 0.000 1.035 361 L CA -0.933 53.869 54.840 -0.062 0.000 0.806 361 L CB 1.867 43.812 42.059 -0.191 0.000 1.214 361 L HN -0.024 nan 8.230 nan 0.000 0.426 362 V N 2.207 122.163 119.914 0.069 0.000 2.417 362 V HA 0.470 4.595 4.120 0.008 0.000 0.291 362 V C -0.190 175.983 176.094 0.133 0.000 1.024 362 V CA -0.367 62.032 62.300 0.166 0.000 0.861 362 V CB 1.621 33.599 31.823 0.259 0.000 0.985 362 V HN 0.911 nan 8.190 nan 0.000 0.436 363 C N 3.471 122.891 119.300 0.200 0.000 2.971 363 C HA 0.641 5.106 4.460 0.008 0.000 0.310 363 C C 0.107 175.207 174.990 0.183 0.000 1.285 363 C CA -1.050 58.062 59.018 0.158 0.000 1.593 363 C CB 1.775 29.625 27.740 0.183 0.000 2.076 363 C HN 0.549 nan 8.230 nan 0.000 0.472 364 V N 2.209 122.133 119.914 0.017 0.000 2.470 364 V HA 0.523 4.648 4.120 0.008 0.000 0.276 364 V C 0.601 176.753 176.094 0.096 0.000 1.040 364 V CA 0.774 63.063 62.300 -0.018 0.000 1.008 364 V CB 0.335 31.828 31.823 -0.549 0.000 0.990 364 V HN 1.136 nan 8.190 nan 0.000 0.477 365 A N 4.647 127.568 122.820 0.169 0.000 2.564 365 A HA 0.947 5.272 4.320 0.008 0.000 0.288 365 A C -0.543 177.106 177.584 0.107 0.000 1.164 365 A CA -0.581 51.442 52.037 -0.024 0.000 0.712 365 A CB 2.150 20.930 19.000 -0.366 0.000 1.303 365 A HN 0.651 nan 8.150 nan 0.000 0.418 366 S N -1.186 114.534 115.700 0.034 0.000 2.595 366 S HA 0.620 5.095 4.470 0.008 0.000 0.281 366 S C -1.048 173.583 174.600 0.051 0.000 1.117 366 S CA -0.492 57.769 58.200 0.102 0.000 0.873 366 S CB 1.807 65.111 63.200 0.174 0.000 1.108 366 S HN 0.780 nan 8.310 nan 0.000 0.477 367 V N 2.585 122.530 119.914 0.051 0.000 2.406 367 V HA 0.360 4.485 4.120 0.008 0.000 0.272 367 V C 1.145 177.262 176.094 0.039 0.000 1.043 367 V CA -0.099 62.231 62.300 0.051 0.000 0.915 367 V CB 0.741 32.581 31.823 0.028 0.000 0.988 367 V HN 1.165 nan 8.190 nan 0.000 0.466 368 T N -0.878 113.679 114.554 0.005 0.000 3.040 368 T HA 0.266 4.621 4.350 0.008 0.000 0.266 368 T C 0.065 174.778 174.700 0.022 0.000 1.005 368 T CA -0.107 61.986 62.100 -0.012 0.000 0.906 368 T CB 0.331 69.145 68.868 -0.089 0.000 1.082 368 T HN 0.545 nan 8.240 nan 0.000 0.531 369 D N -0.045 120.377 120.400 0.038 0.000 2.717 369 D HA 0.513 5.158 4.640 0.008 0.000 0.223 369 D C -1.835 174.644 176.300 0.298 0.000 1.240 369 D CA -0.393 53.721 54.000 0.191 0.000 0.801 369 D CB 2.570 43.516 40.800 0.243 0.000 1.556 369 D HN 0.012 nan 8.370 nan 0.000 0.462 370 V N 2.039 122.229 119.914 0.459 0.000 2.623 370 V HA 0.570 4.695 4.120 0.008 0.000 0.304 370 V C -0.651 175.769 176.094 0.543 0.000 1.054 370 V CA -0.671 61.926 62.300 0.495 0.000 0.882 370 V CB 2.022 34.040 31.823 0.325 0.000 1.002 370 V HN 0.435 nan 8.190 nan 0.000 0.424 371 V N 4.236 124.480 119.914 0.549 0.000 2.524 371 V HA 0.491 4.616 4.120 0.008 0.000 0.297 371 V C 0.169 176.421 176.094 0.262 0.000 1.035 371 V CA -0.366 62.170 62.300 0.393 0.000 0.867 371 V CB 1.277 33.277 31.823 0.296 0.000 1.004 371 V HN 1.036 nan 8.190 nan 0.000 0.426 372 D N 3.244 123.785 120.400 0.235 0.000 3.685 372 D HA -0.253 4.392 4.640 0.008 0.000 0.152 372 D C 1.487 177.899 176.300 0.186 0.000 0.966 372 D CA 2.100 56.211 54.000 0.185 0.000 1.085 372 D CB -0.698 40.191 40.800 0.148 0.000 0.521 372 D HN 0.851 nan 8.370 nan 0.000 0.543 373 S N 1.082 116.874 115.700 0.154 0.000 2.634 373 S HA 0.268 4.743 4.470 0.008 0.000 0.221 373 S C 0.709 175.404 174.600 0.158 0.000 0.952 373 S CA 0.078 58.370 58.200 0.153 0.000 0.930 373 S CB 0.436 63.708 63.200 0.120 0.000 0.780 373 S HN 0.300 nan 8.310 nan 0.000 0.498 374 R N 0.349 120.965 120.500 0.194 0.000 2.854 374 R HA 0.706 5.051 4.340 0.008 0.000 0.271 374 R C -1.236 175.319 176.300 0.425 0.000 0.994 374 R CA -0.889 55.323 56.100 0.187 0.000 0.945 374 R CB 1.397 31.780 30.300 0.138 0.000 1.194 374 R HN 0.419 nan 8.270 nan 0.000 0.476 375 F N -0.775 119.334 119.950 0.266 0.000 2.603 375 F HA 0.590 5.122 4.527 0.010 0.000 0.317 375 F C -1.189 174.526 175.800 -0.141 0.000 1.066 375 F CA -1.598 56.490 58.000 0.146 0.000 0.941 375 F CB 0.913 39.896 39.000 -0.028 0.000 1.291 375 F HN 0.197 nan 8.300 nan 0.000 0.472 376 L N 3.189 124.190 121.223 -0.370 0.000 2.257 376 L HA 0.621 4.966 4.340 0.008 0.000 0.290 376 L C -0.957 175.710 176.870 -0.338 0.000 1.044 376 L CA -0.616 53.730 54.840 -0.824 0.000 0.810 376 L CB 1.146 42.471 42.059 -1.223 0.000 1.193 376 L HN 0.605 nan 8.230 nan 0.000 0.425 377 V N 5.369 125.025 119.914 -0.430 0.000 2.461 377 V HA 0.280 4.405 4.120 0.008 0.000 0.275 377 V C -0.490 175.314 176.094 -0.482 0.000 1.047 377 V CA -0.425 61.608 62.300 -0.446 0.000 0.955 377 V CB 0.835 32.199 31.823 -0.765 0.000 0.988 377 V HN 0.866 nan 8.190 nan 0.000 0.471 378 H N 4.335 123.130 119.070 -0.459 0.000 2.600 378 H HA 0.561 5.121 4.556 0.008 0.000 0.357 378 H C -1.310 173.800 175.328 -0.363 0.000 1.106 378 H CA -0.993 54.877 56.048 -0.297 0.000 1.193 378 H CB 1.312 31.013 29.762 -0.102 0.000 1.594 378 H HN 0.442 nan 8.280 nan 0.000 0.526 379 F N 3.021 122.625 119.950 -0.576 0.000 2.390 379 F HA 0.172 4.704 4.527 0.008 0.000 0.361 379 F C 0.196 175.818 175.800 -0.298 0.000 1.124 379 F CA -0.754 57.048 58.000 -0.331 0.000 1.149 379 F CB 0.417 39.230 39.000 -0.312 0.000 1.160 379 F HN 0.561 nan 8.300 nan 0.000 0.501 380 D N 2.962 123.388 120.400 0.045 0.000 2.662 380 D HA -0.120 4.525 4.640 0.008 0.000 0.233 380 D C 0.946 177.321 176.300 0.126 0.000 1.129 380 D CA 1.122 55.208 54.000 0.143 0.000 0.851 380 D CB -0.008 40.908 40.800 0.193 0.000 1.152 380 D HN 0.593 nan 8.370 nan 0.000 0.507 381 N N 0.555 119.332 118.700 0.128 0.000 2.800 381 N HA -0.208 4.537 4.740 0.008 0.000 0.250 381 N C -1.297 174.142 175.510 -0.118 0.000 1.078 381 N CA 0.809 53.855 53.050 -0.008 0.000 0.804 381 N CB -0.884 37.521 38.487 -0.136 0.000 1.135 381 N HN 0.505 nan 8.380 nan 0.000 0.565 382 W N 0.484 121.810 121.300 0.043 0.000 2.655 382 W HA 0.457 5.122 4.660 0.008 0.000 0.358 382 W C 0.619 177.261 176.519 0.205 0.000 1.100 382 W CA -0.687 56.700 57.345 0.069 0.000 1.195 382 W CB 0.362 29.796 29.460 -0.044 0.000 1.403 382 W HN -0.086 nan 8.180 nan 0.000 0.589 383 D N 1.073 121.817 120.400 0.574 0.000 2.472 383 D HA -0.111 4.534 4.640 0.008 0.000 0.237 383 D C 0.576 177.093 176.300 0.361 0.000 1.141 383 D CA 0.774 54.999 54.000 0.375 0.000 0.875 383 D CB 1.025 41.959 40.800 0.222 0.000 1.192 383 D HN 0.412 nan 8.370 nan 0.000 0.450 384 D N 0.901 121.440 120.400 0.231 0.000 2.218 384 D HA -0.140 4.505 4.640 0.008 0.000 0.204 384 D C 1.756 178.068 176.300 0.020 0.000 0.976 384 D CA 1.371 55.498 54.000 0.212 0.000 0.853 384 D CB -0.006 40.923 40.800 0.215 0.000 0.939 384 D HN 0.543 nan 8.370 nan 0.000 0.481 385 T N -2.672 111.735 114.554 -0.245 0.000 3.155 385 T HA -0.126 4.229 4.350 0.008 0.000 0.264 385 T C 1.362 175.896 174.700 -0.277 0.000 1.160 385 T CA 0.505 62.394 62.100 -0.352 0.000 1.075 385 T CB -0.535 68.036 68.868 -0.495 0.000 0.921 385 T HN 0.279 nan 8.240 nan 0.000 0.533 386 Y N 1.044 121.364 120.300 0.034 0.000 2.482 386 Y HA 0.252 4.808 4.550 0.010 0.000 0.270 386 Y C 0.667 176.707 175.900 0.233 0.000 1.152 386 Y CA -1.051 57.080 58.100 0.052 0.000 1.292 386 Y CB 0.088 38.500 38.460 -0.081 0.000 1.070 386 Y HN 0.213 nan 8.280 nan 0.000 0.528 387 D N 0.414 120.981 120.400 0.279 0.000 2.368 387 D HA 0.091 4.736 4.640 0.008 0.000 0.240 387 D C -0.673 175.698 176.300 0.118 0.000 1.169 387 D CA 0.616 54.686 54.000 0.115 0.000 0.906 387 D CB 0.456 41.280 40.800 0.039 0.000 1.187 387 D HN 0.219 nan 8.370 nan 0.000 0.435 388 Y N -2.623 117.646 120.300 -0.052 0.000 2.480 388 Y HA 0.444 4.999 4.550 0.008 0.000 0.329 388 Y C -1.492 174.295 175.900 -0.189 0.000 1.127 388 Y CA -1.707 56.353 58.100 -0.067 0.000 1.037 388 Y CB -0.139 38.312 38.460 -0.016 0.000 1.320 388 Y HN 0.277 nan 8.280 nan 0.000 0.446 389 W N 2.658 124.021 121.300 0.104 0.000 2.170 389 W HA 0.514 5.179 4.660 0.007 0.000 0.336 389 W C 0.242 176.708 176.519 -0.088 0.000 1.283 389 W CA 0.444 57.761 57.345 -0.045 0.000 1.224 389 W CB 1.257 30.686 29.460 -0.050 0.000 1.132 389 W HN 0.935 nan 8.180 nan 0.000 0.571 390 C N 2.865 122.054 119.300 -0.185 0.000 3.321 390 C HA 0.559 5.024 4.460 0.008 0.000 0.329 390 C C -1.263 173.192 174.990 -0.892 0.000 1.394 390 C CA -0.625 58.138 59.018 -0.425 0.000 1.291 390 C CB 0.714 28.231 27.740 -0.372 0.000 1.606 390 C HN 0.779 nan 8.230 nan 0.000 0.463 391 D N 1.331 121.398 120.400 -0.555 0.000 2.493 391 D HA 0.623 5.268 4.640 0.008 0.000 0.239 391 D C -2.399 173.806 176.300 -0.158 0.000 1.049 391 D CA -1.387 52.396 54.000 -0.360 0.000 1.008 391 D CB 1.283 42.014 40.800 -0.115 0.000 1.398 391 D HN 0.213 nan 8.370 nan 0.000 0.513 392 P HA -0.127 nan 4.420 nan 0.000 0.218 392 P C 0.871 178.207 177.300 0.060 0.000 1.146 392 P CA 1.501 64.582 63.100 -0.033 0.000 0.813 392 P CB 0.029 31.780 31.700 0.085 0.000 0.778 393 S N -2.778 112.947 115.700 0.041 0.000 2.605 393 S HA 0.110 4.585 4.470 0.008 0.000 0.217 393 S C 0.902 175.496 174.600 -0.010 0.000 0.958 393 S CA -0.413 57.813 58.200 0.044 0.000 0.919 393 S CB -0.845 62.385 63.200 0.049 0.000 0.780 393 S HN 0.001 nan 8.310 nan 0.000 0.507 394 S N 3.571 119.261 115.700 -0.016 0.000 2.533 394 S HA 0.225 4.700 4.470 0.008 0.000 0.282 394 S C -1.223 173.268 174.600 -0.182 0.000 1.304 394 S CA -1.144 57.024 58.200 -0.054 0.000 1.063 394 S CB 0.809 64.031 63.200 0.038 0.000 0.881 394 S HN 0.318 nan 8.310 nan 0.000 0.493 395 P HA 0.027 nan 4.420 nan 0.000 0.245 395 P C 0.075 176.952 177.300 -0.704 0.000 1.212 395 P CA 0.608 63.307 63.100 -0.668 0.000 0.774 395 P CB -0.146 30.830 31.700 -1.205 0.000 0.999 396 Y N 0.792 120.951 120.300 -0.236 0.000 2.466 396 Y HA 0.228 4.783 4.550 0.009 0.000 0.272 396 Y C 1.596 177.384 175.900 -0.187 0.000 1.169 396 Y CA -0.425 57.577 58.100 -0.164 0.000 1.285 396 Y CB -0.020 38.396 38.460 -0.074 0.000 1.078 396 Y HN -0.042 nan 8.280 nan 0.000 0.523 397 I N -2.727 117.708 120.570 -0.224 0.000 2.646 397 I HA 0.587 4.762 4.170 0.008 0.000 0.299 397 I C -0.786 174.976 176.117 -0.591 0.000 1.036 397 I CA -0.847 60.374 61.300 -0.132 0.000 1.074 397 I CB 2.130 40.317 38.000 0.312 0.000 1.258 397 I HN -0.141 nan 8.210 nan 0.000 0.430 398 H N 2.965 121.913 119.070 -0.202 0.000 2.980 398 H HA 0.526 5.087 4.556 0.008 0.000 0.367 398 H C -2.775 172.090 175.328 -0.773 0.000 1.206 398 H CA -1.563 54.063 56.048 -0.704 0.000 1.126 398 H CB 2.478 31.671 29.762 -0.949 0.000 1.838 398 H HN 0.461 nan 8.280 nan 0.000 0.552 399 P HA 0.041 nan 4.420 nan 0.000 0.276 399 P C 0.124 177.265 177.300 -0.265 0.000 1.252 399 P CA -0.453 62.243 63.100 -0.673 0.000 0.802 399 P CB 1.199 32.506 31.700 -0.655 0.000 1.035 400 V N 1.441 121.143 119.914 -0.354 0.000 2.644 400 V HA 0.162 4.287 4.120 0.008 0.000 0.305 400 V C 1.850 177.750 176.094 -0.323 0.000 1.053 400 V CA 2.348 64.272 62.300 -0.628 0.000 1.186 400 V CB -0.629 30.548 31.823 -1.076 0.000 0.895 400 V HN 1.111 nan 8.190 nan 0.000 0.490 401 G N 4.165 112.896 108.800 -0.116 0.000 2.234 401 G HA2 -0.330 3.635 3.960 0.008 0.000 0.235 401 G HA3 -0.330 3.635 3.960 0.008 0.000 0.235 401 G C 0.580 175.550 174.900 0.116 0.000 0.997 401 G CA 0.661 45.792 45.100 0.052 0.000 0.623 401 G HN 0.881 nan 8.290 nan 0.000 0.514 402 W N 0.988 122.252 121.300 -0.060 0.000 2.315 402 W HA -0.182 4.483 4.660 0.009 0.000 0.323 402 W C 2.658 179.137 176.519 -0.068 0.000 1.233 402 W CA 3.163 60.450 57.345 -0.097 0.000 1.267 402 W CB -0.866 28.502 29.460 -0.155 0.000 1.160 402 W HN 0.407 nan 8.180 nan 0.000 0.474 403 C N -0.147 119.287 119.300 0.224 0.000 2.385 403 C HA -0.299 4.166 4.460 0.008 0.000 0.275 403 C C 2.677 177.593 174.990 -0.123 0.000 1.207 403 C CA 1.781 60.803 59.018 0.008 0.000 1.760 403 C CB -1.608 26.258 27.740 0.210 0.000 2.051 403 C HN 0.593 nan 8.230 nan 0.000 0.467 404 Q N 1.012 120.808 119.800 -0.006 0.000 2.135 404 Q HA -0.182 4.163 4.340 0.008 0.000 0.204 404 Q C 1.939 177.874 176.000 -0.107 0.000 0.981 404 Q CA 1.829 57.621 55.803 -0.019 0.000 0.856 404 Q CB -0.196 28.576 28.738 0.055 0.000 0.902 404 Q HN 0.626 nan 8.270 nan 0.000 0.425 405 K N -0.839 119.452 120.400 -0.182 0.000 2.418 405 K HA 0.023 4.348 4.320 0.008 0.000 0.195 405 K C 1.453 177.860 176.600 -0.322 0.000 1.035 405 K CA 0.444 56.601 56.287 -0.216 0.000 1.003 405 K CB 0.388 32.767 32.500 -0.203 0.000 0.793 405 K HN 0.214 nan 8.250 nan 0.000 0.494 406 Q N -0.773 118.749 119.800 -0.464 0.000 2.281 406 Q HA 0.101 4.446 4.340 0.008 0.000 0.215 406 Q C 0.991 176.800 176.000 -0.318 0.000 0.867 406 Q CA 0.601 56.087 55.803 -0.528 0.000 0.940 406 Q CB 1.476 29.592 28.738 -1.037 0.000 1.111 406 Q HN 0.460 nan 8.270 nan 0.000 0.513 407 G N 1.888 110.554 108.800 -0.223 0.000 2.162 407 G HA2 -0.286 3.679 3.960 0.008 0.000 0.260 407 G HA3 -0.286 3.679 3.960 0.008 0.000 0.260 407 G C 0.050 174.885 174.900 -0.110 0.000 0.976 407 G CA 0.333 45.352 45.100 -0.133 0.000 0.655 407 G HN 0.226 nan 8.290 nan 0.000 0.533 408 K N 1.519 121.835 120.400 -0.141 0.000 2.174 408 K HA 0.423 4.748 4.320 0.008 0.000 0.275 408 K C -2.081 174.514 176.600 -0.007 0.000 1.015 408 K CA -1.446 54.803 56.287 -0.065 0.000 0.933 408 K CB 1.365 33.837 32.500 -0.047 0.000 1.025 408 K HN 0.137 nan 8.250 nan 0.000 0.463 409 P HA 0.044 nan 4.420 nan 0.000 0.276 409 P C -1.008 176.314 177.300 0.037 0.000 1.230 409 P CA -0.489 62.620 63.100 0.016 0.000 0.776 409 P CB 0.687 32.389 31.700 0.003 0.000 0.888 410 L N 3.455 124.696 121.223 0.031 0.000 2.295 410 L HA 0.377 4.722 4.340 0.008 0.000 0.285 410 L C -0.094 176.726 176.870 -0.083 0.000 1.035 410 L CA 0.137 54.989 54.840 0.019 0.000 0.806 410 L CB 1.123 43.212 42.059 0.051 0.000 1.214 410 L HN 0.265 nan 8.230 nan 0.000 0.426 411 T N 7.705 122.204 114.554 -0.092 0.000 2.739 411 T HA 0.357 4.712 4.350 0.008 0.000 0.298 411 T C -2.400 172.139 174.700 -0.268 0.000 0.929 411 T CA -0.827 61.196 62.100 -0.128 0.000 1.014 411 T CB 0.465 69.278 68.868 -0.092 0.000 0.914 411 T HN 0.518 nan 8.240 nan 0.000 0.509 412 P HA 0.286 nan 4.420 nan 0.000 0.275 412 P C -2.759 174.269 177.300 -0.454 0.000 1.266 412 P CA -1.807 60.748 63.100 -0.910 0.000 0.793 412 P CB -0.339 30.762 31.700 -0.997 0.000 1.074 413 P HA 0.017 nan 4.420 nan 0.000 0.267 413 P C 0.070 177.180 177.300 -0.316 0.000 1.201 413 P CA 0.362 63.298 63.100 -0.273 0.000 0.775 413 P CB 0.089 31.647 31.700 -0.237 0.000 0.854 414 Q N 2.265 121.593 119.800 -0.786 0.000 2.286 414 Q HA -0.073 4.272 4.340 0.008 0.000 0.290 414 Q C -0.111 175.602 176.000 -0.478 0.000 1.049 414 Q CA 0.455 55.609 55.803 -1.081 0.000 0.923 414 Q CB -0.220 27.413 28.738 -1.841 0.000 1.183 414 Q HN 0.444 nan 8.270 nan 0.000 0.383 415 D N 2.053 122.258 120.400 -0.325 0.000 2.945 415 D HA -0.272 4.373 4.640 0.008 0.000 0.225 415 D C -0.953 175.293 176.300 -0.090 0.000 1.158 415 D CA 0.794 54.690 54.000 -0.173 0.000 0.805 415 D CB -1.696 38.998 40.800 -0.177 0.000 1.098 415 D HN 0.548 nan 8.370 nan 0.000 0.426 416 Y N 0.771 120.970 120.300 -0.168 0.000 2.632 416 Y HA 0.269 4.824 4.550 0.008 0.000 0.329 416 Y C -1.829 174.042 175.900 -0.047 0.000 1.174 416 Y CA -1.506 56.535 58.100 -0.098 0.000 1.469 416 Y CB 0.607 38.992 38.460 -0.124 0.000 1.242 416 Y HN -0.159 nan 8.280 nan 0.000 0.540 417 P HA -0.086 nan 4.420 nan 0.000 0.260 417 P C -0.517 176.672 177.300 -0.185 0.000 1.185 417 P CA 0.821 63.728 63.100 -0.322 0.000 0.763 417 P CB 0.251 31.728 31.700 -0.370 0.000 0.776 418 D N 4.435 124.807 120.400 -0.046 0.000 2.746 418 D HA -0.127 4.518 4.640 0.008 0.000 0.241 418 D C -1.085 175.300 176.300 0.142 0.000 1.140 418 D CA 0.133 54.152 54.000 0.032 0.000 0.707 418 D CB -0.183 40.631 40.800 0.023 0.000 1.034 418 D HN 0.262 nan 8.370 nan 0.000 0.423 419 P HA -0.188 nan 4.420 nan 0.000 0.217 419 P C 1.163 178.544 177.300 0.135 0.000 1.148 419 P CA 0.957 64.165 63.100 0.180 0.000 0.834 419 P CB 0.246 31.991 31.700 0.076 0.000 0.783 420 D N -0.246 120.209 120.400 0.092 0.000 2.219 420 D HA -0.081 4.564 4.640 0.008 0.000 0.205 420 D C 0.597 176.950 176.300 0.088 0.000 0.970 420 D CA 0.984 55.026 54.000 0.070 0.000 0.851 420 D CB -0.439 40.388 40.800 0.044 0.000 0.943 420 D HN 0.207 nan 8.370 nan 0.000 0.488 421 N N 0.162 118.931 118.700 0.115 0.000 2.558 421 N HA 0.077 4.822 4.740 0.008 0.000 0.281 421 N C -0.599 174.993 175.510 0.137 0.000 1.219 421 N CA -0.305 52.805 53.050 0.101 0.000 0.942 421 N CB -0.333 38.198 38.487 0.074 0.000 1.241 421 N HN 0.029 nan 8.380 nan 0.000 0.511 422 F N 0.943 120.883 119.950 -0.017 0.000 2.484 422 F HA 0.302 4.834 4.527 0.009 0.000 0.360 422 F C 0.170 175.884 175.800 -0.144 0.000 1.101 422 F CA -0.919 56.983 58.000 -0.163 0.000 1.251 422 F CB 0.511 39.268 39.000 -0.406 0.000 1.132 422 F HN 0.087 nan 8.300 nan 0.000 0.570 423 C N 7.826 126.494 119.300 -1.054 0.000 2.432 423 C HA 0.275 4.740 4.460 0.008 0.000 0.334 423 C C 0.930 175.415 174.990 -0.841 0.000 1.155 423 C CA -1.119 57.507 59.018 -0.655 0.000 1.335 423 C CB -0.711 26.880 27.740 -0.249 0.000 1.964 423 C HN 1.130 nan 8.230 nan 0.000 0.444 424 W N 2.209 123.180 121.300 -0.550 0.000 2.315 424 W HA -0.125 4.540 4.660 0.008 0.000 0.323 424 W C 2.284 178.743 176.519 -0.100 0.000 1.233 424 W CA 2.098 59.308 57.345 -0.226 0.000 1.267 424 W CB -0.016 29.451 29.460 0.011 0.000 1.160 424 W HN 0.879 nan 8.180 nan 0.000 0.474 425 E N 0.766 121.082 120.200 0.193 0.000 2.114 425 E HA -0.365 3.990 4.350 0.008 0.000 0.199 425 E C 2.058 178.705 176.600 0.078 0.000 1.008 425 E CA 1.939 58.406 56.400 0.112 0.000 0.810 425 E CB -0.170 29.567 29.700 0.061 0.000 0.739 425 E HN -0.036 nan 8.360 nan 0.000 0.456 426 K N -0.141 120.272 120.400 0.021 0.000 2.057 426 K HA -0.195 4.130 4.320 0.008 0.000 0.206 426 K C 1.995 178.653 176.600 0.098 0.000 1.050 426 K CA 1.562 57.867 56.287 0.029 0.000 0.935 426 K CB -0.778 31.715 32.500 -0.012 0.000 0.715 426 K HN 0.261 nan 8.250 nan 0.000 0.439 427 Y N 0.791 121.037 120.300 -0.090 0.000 2.242 427 Y HA -0.048 4.506 4.550 0.008 0.000 0.291 427 Y C 1.549 177.533 175.900 0.139 0.000 1.137 427 Y CA 1.469 59.581 58.100 0.019 0.000 1.181 427 Y CB -0.076 38.322 38.460 -0.102 0.000 0.989 427 Y HN 0.014 nan 8.280 nan 0.000 0.527 428 L N -0.147 121.188 121.223 0.186 0.000 2.141 428 L HA -0.167 4.178 4.340 0.008 0.000 0.209 428 L C 2.470 179.347 176.870 0.012 0.000 1.094 428 L CA 1.766 56.661 54.840 0.091 0.000 0.763 428 L CB -0.481 41.667 42.059 0.149 0.000 0.908 428 L HN 0.278 nan 8.230 nan 0.000 0.437 429 E N 0.565 120.783 120.200 0.030 0.000 2.076 429 E HA -0.195 4.160 4.350 0.008 0.000 0.190 429 E C 1.908 178.507 176.600 -0.002 0.000 0.979 429 E CA 0.784 57.193 56.400 0.015 0.000 0.807 429 E CB 0.165 29.881 29.700 0.026 0.000 0.761 429 E HN 0.479 nan 8.360 nan 0.000 0.454 430 E N -0.219 119.983 120.200 0.003 0.000 2.085 430 E HA -0.172 4.183 4.350 0.008 0.000 0.194 430 E C 2.063 178.631 176.600 -0.053 0.000 0.994 430 E CA 1.891 58.292 56.400 0.002 0.000 0.801 430 E CB -0.025 29.718 29.700 0.072 0.000 0.743 430 E HN 0.403 nan 8.360 nan 0.000 0.453 431 T N -3.466 111.001 114.554 -0.145 0.000 3.057 431 T HA 0.208 4.563 4.350 0.008 0.000 0.254 431 T C 1.601 176.253 174.700 -0.081 0.000 1.094 431 T CA 0.410 62.417 62.100 -0.156 0.000 1.088 431 T CB 0.505 69.181 68.868 -0.319 0.000 0.934 431 T HN 0.283 nan 8.240 nan 0.000 0.497 432 G N 1.441 110.208 108.800 -0.056 0.000 2.168 432 G HA2 -0.052 3.913 3.960 0.008 0.000 0.257 432 G HA3 -0.052 3.913 3.960 0.008 0.000 0.257 432 G C 0.240 175.124 174.900 -0.026 0.000 0.997 432 G CA 0.091 45.173 45.100 -0.029 0.000 0.708 432 G HN 1.186 nan 8.290 nan 0.000 0.520 433 A N -0.381 122.418 122.820 -0.035 0.000 2.282 433 A HA 0.914 5.239 4.320 0.008 0.000 0.319 433 A C 0.643 178.223 177.584 -0.007 0.000 1.121 433 A CA 0.688 52.714 52.037 -0.018 0.000 0.836 433 A CB 1.103 20.096 19.000 -0.012 0.000 1.146 433 A HN 1.864 nan 8.150 nan 0.000 0.494 434 S N 0.106 115.795 115.700 -0.019 0.000 2.681 434 S HA 0.788 5.263 4.470 0.008 0.000 0.299 434 S C -0.002 174.558 174.600 -0.068 0.000 1.113 434 S CA -0.110 58.067 58.200 -0.038 0.000 1.013 434 S CB 1.527 64.700 63.200 -0.045 0.000 1.076 434 S HN 1.770 nan 8.310 nan 0.000 0.534 435 A N 1.497 124.250 122.820 -0.111 0.000 2.316 435 A HA 0.614 4.939 4.320 0.008 0.000 0.284 435 A C 0.089 177.553 177.584 -0.199 0.000 1.115 435 A CA -0.771 51.160 52.037 -0.176 0.000 0.812 435 A CB 0.159 19.004 19.000 -0.258 0.000 1.064 435 A HN 0.947 nan 8.150 nan 0.000 0.489 436 V N 4.470 124.244 119.914 -0.234 0.000 2.617 436 V HA 0.105 4.230 4.120 0.008 0.000 0.304 436 V C -1.594 174.299 176.094 -0.334 0.000 1.040 436 V CA -0.548 61.493 62.300 -0.430 0.000 1.149 436 V CB 0.249 31.697 31.823 -0.625 0.000 0.914 436 V HN 0.855 nan 8.190 nan 0.000 0.487 437 P HA 0.079 nan 4.420 nan 0.000 0.268 437 P C 0.878 177.970 177.300 -0.346 0.000 1.205 437 P CA 0.015 62.865 63.100 -0.416 0.000 0.771 437 P CB 0.718 32.072 31.700 -0.578 0.000 0.858 438 T N 1.865 116.374 114.554 -0.075 0.000 2.737 438 T HA -0.141 4.214 4.350 0.008 0.000 0.269 438 T C 1.462 176.259 174.700 0.162 0.000 1.040 438 T CA 1.571 63.721 62.100 0.084 0.000 1.142 438 T CB -0.530 68.380 68.868 0.070 0.000 0.861 438 T HN 0.651 nan 8.240 nan 0.000 0.456 439 W N 1.582 122.942 121.300 0.100 0.000 2.525 439 W HA 0.224 4.889 4.660 0.009 0.000 0.259 439 W C 1.987 178.552 176.519 0.076 0.000 1.253 439 W CA 0.436 57.831 57.345 0.083 0.000 1.262 439 W CB -0.823 28.659 29.460 0.036 0.000 1.122 439 W HN 0.249 nan 8.180 nan 0.000 0.607 440 A N 1.047 123.484 122.820 -0.638 0.000 2.014 440 A HA 0.015 4.340 4.320 0.008 0.000 0.218 440 A C 0.446 177.913 177.584 -0.194 0.000 1.163 440 A CA 0.349 51.950 52.037 -0.727 0.000 0.652 440 A CB -1.132 16.982 19.000 -1.475 0.000 0.808 440 A HN 0.153 nan 8.150 nan 0.000 0.449 441 F N 0.523 120.456 119.950 -0.027 0.000 2.471 441 F HA 0.368 4.900 4.527 0.008 0.000 0.365 441 F C 0.585 176.459 175.800 0.124 0.000 1.095 441 F CA 0.263 58.332 58.000 0.115 0.000 1.174 441 F CB 0.835 39.869 39.000 0.057 0.000 1.105 441 F HN -0.051 nan 8.300 nan 0.000 0.535 442 K N 3.180 123.737 120.400 0.262 0.000 2.842 442 K HA 0.263 4.588 4.320 0.008 0.000 0.176 442 K C -0.741 175.949 176.600 0.149 0.000 1.080 442 K CA -0.458 55.948 56.287 0.197 0.000 0.954 442 K CB 1.613 34.220 32.500 0.178 0.000 1.203 442 K HN 0.454 nan 8.250 nan 0.000 0.611 443 V N 2.740 122.739 119.914 0.141 0.000 2.788 443 V HA -0.004 4.121 4.120 0.008 0.000 0.307 443 V C 0.545 176.682 176.094 0.072 0.000 1.069 443 V CA 0.095 62.437 62.300 0.070 0.000 1.173 443 V CB 0.143 31.991 31.823 0.041 0.000 0.925 443 V HN 0.647 nan 8.190 nan 0.000 0.492 444 R N 6.084 126.608 120.500 0.041 0.000 2.637 444 R HA 0.506 4.851 4.340 0.008 0.000 0.269 444 R C -2.561 173.830 176.300 0.152 0.000 1.089 444 R CA -1.406 54.746 56.100 0.086 0.000 1.177 444 R CB -0.137 30.209 30.300 0.078 0.000 1.091 444 R HN 0.498 nan 8.270 nan 0.000 0.540 445 P HA 0.271 nan 4.420 nan 0.000 0.276 445 P C -2.492 174.884 177.300 0.126 0.000 1.244 445 P CA -1.495 61.676 63.100 0.119 0.000 0.801 445 P CB 0.071 31.812 31.700 0.070 0.000 1.006 446 P HA 0.055 nan 4.420 nan 0.000 0.269 446 P C -0.351 176.867 177.300 -0.136 0.000 1.209 446 P CA 0.146 63.098 63.100 -0.246 0.000 0.776 446 P CB 0.014 31.505 31.700 -0.349 0.000 0.876 447 H N -1.252 117.828 119.070 0.018 0.000 2.730 447 H HA 0.309 4.870 4.556 0.009 0.000 0.376 447 H C 0.173 175.517 175.328 0.026 0.000 1.299 447 H CA -0.228 55.863 56.048 0.071 0.000 1.447 447 H CB 0.034 29.922 29.762 0.211 0.000 1.493 447 H HN 0.119 nan 8.280 nan 0.000 0.619 448 S N 0.306 116.123 115.700 0.195 0.000 2.664 448 S HA 0.191 4.666 4.470 0.008 0.000 0.245 448 S C -0.673 173.973 174.600 0.077 0.000 1.019 448 S CA -0.540 57.698 58.200 0.065 0.000 0.996 448 S CB -0.483 62.681 63.200 -0.060 0.000 0.878 448 S HN 0.384 nan 8.310 nan 0.000 0.493 449 F N 2.060 122.164 119.950 0.257 0.000 2.529 449 F HA 0.270 4.803 4.527 0.009 0.000 0.365 449 F C 0.464 176.308 175.800 0.074 0.000 1.102 449 F CA -0.061 57.951 58.000 0.020 0.000 1.271 449 F CB 0.346 39.215 39.000 -0.219 0.000 1.120 449 F HN 0.020 nan 8.300 nan 0.000 0.579 450 L N 3.300 124.630 121.223 0.179 0.000 2.334 450 L HA 0.472 4.817 4.340 0.008 0.000 0.273 450 L C -0.471 176.463 176.870 0.107 0.000 1.013 450 L CA -1.379 53.534 54.840 0.121 0.000 0.816 450 L CB 1.687 43.785 42.059 0.065 0.000 1.278 450 L HN 0.200 nan 8.230 nan 0.000 0.431 451 V N 2.255 122.214 119.914 0.075 0.000 2.788 451 V HA -0.069 4.056 4.120 0.008 0.000 0.307 451 V C 0.772 176.898 176.094 0.053 0.000 1.069 451 V CA 1.023 63.350 62.300 0.045 0.000 1.173 451 V CB 0.326 32.163 31.823 0.023 0.000 0.925 451 V HN 1.069 nan 8.190 nan 0.000 0.492 452 N N 0.816 119.551 118.700 0.058 0.000 2.962 452 N HA -0.176 4.569 4.740 0.008 0.000 0.206 452 N C 0.094 175.673 175.510 0.115 0.000 0.907 452 N CA 0.585 53.685 53.050 0.083 0.000 1.029 452 N CB -0.738 37.788 38.487 0.064 0.000 1.009 452 N HN 0.613 nan 8.380 nan 0.000 0.587 453 M N 1.519 121.190 119.600 0.118 0.000 2.248 453 M HA 0.143 4.628 4.480 0.008 0.000 0.337 453 M C 0.342 176.755 176.300 0.188 0.000 1.121 453 M CA 0.914 56.300 55.300 0.144 0.000 1.155 453 M CB 0.554 33.248 32.600 0.156 0.000 1.514 453 M HN -0.009 nan 8.290 nan 0.000 0.452 454 K N 3.497 124.026 120.400 0.216 0.000 2.156 454 K HA 0.845 5.170 4.320 0.008 0.000 0.250 454 K C -0.710 176.013 176.600 0.205 0.000 0.955 454 K CA -0.669 55.800 56.287 0.304 0.000 0.855 454 K CB 1.704 34.525 32.500 0.534 0.000 1.101 454 K HN 0.643 nan 8.250 nan 0.000 0.434 455 L N -2.389 119.009 121.223 0.291 0.000 2.910 455 L HA 0.542 4.887 4.340 0.008 0.000 0.271 455 L C -1.469 175.621 176.870 0.366 0.000 1.056 455 L CA -1.193 53.780 54.840 0.222 0.000 1.006 455 L CB 1.503 43.766 42.059 0.340 0.000 1.589 455 L HN 0.447 nan 8.230 nan 0.000 0.365 456 E N 0.054 120.420 120.200 0.278 0.000 2.238 456 E HA 0.810 5.165 4.350 0.008 0.000 0.267 456 E C -1.224 175.484 176.600 0.181 0.000 0.887 456 E CA -0.919 55.660 56.400 0.298 0.000 0.769 456 E CB 2.411 32.305 29.700 0.323 0.000 1.187 456 E HN 0.823 nan 8.360 nan 0.000 0.416 457 A N 1.789 124.736 122.820 0.212 0.000 2.520 457 A HA 0.469 4.794 4.320 0.008 0.000 0.298 457 A C -0.833 176.871 177.584 0.200 0.000 1.051 457 A CA -0.679 51.462 52.037 0.173 0.000 0.690 457 A CB 1.221 20.326 19.000 0.174 0.000 1.281 457 A HN 0.364 nan 8.150 nan 0.000 0.402 458 V N 2.567 122.530 119.914 0.081 0.000 2.655 458 V HA 0.044 4.169 4.120 0.008 0.000 0.300 458 V C 0.689 176.805 176.094 0.036 0.000 1.044 458 V CA -0.002 62.291 62.300 -0.012 0.000 1.095 458 V CB 0.951 32.747 31.823 -0.045 0.000 0.952 458 V HN 0.895 nan 8.190 nan 0.000 0.485 459 D N 4.647 124.947 120.400 -0.166 0.000 2.383 459 D HA 0.038 4.683 4.640 0.008 0.000 0.252 459 D C 1.040 177.199 176.300 -0.235 0.000 1.166 459 D CA -0.470 53.364 54.000 -0.278 0.000 0.879 459 D CB 0.759 41.236 40.800 -0.537 0.000 1.164 459 D HN 0.374 nan 8.370 nan 0.000 0.462 460 R N 3.541 123.872 120.500 -0.282 0.000 2.189 460 R HA -0.046 4.299 4.340 0.008 0.000 0.218 460 R C 1.846 177.992 176.300 -0.257 0.000 1.074 460 R CA 0.701 56.583 56.100 -0.364 0.000 0.991 460 R CB -0.086 29.814 30.300 -0.668 0.000 0.883 460 R HN 0.534 nan 8.270 nan 0.000 0.457 461 R N -0.031 120.307 120.500 -0.271 0.000 2.112 461 R HA 0.048 4.393 4.340 0.008 0.000 0.216 461 R C 0.535 176.724 176.300 -0.185 0.000 1.080 461 R CA 0.531 56.498 56.100 -0.221 0.000 0.996 461 R CB 0.051 30.180 30.300 -0.284 0.000 0.902 461 R HN -0.022 nan 8.270 nan 0.000 0.449 462 N N 0.652 119.214 118.700 -0.229 0.000 2.690 462 N HA 0.123 4.868 4.740 0.008 0.000 0.255 462 N C -2.240 173.139 175.510 -0.218 0.000 1.195 462 N CA -2.212 50.730 53.050 -0.180 0.000 0.790 462 N CB 1.346 39.714 38.487 -0.198 0.000 1.216 462 N HN -0.160 nan 8.380 nan 0.000 0.528 463 P HA -0.117 nan 4.420 nan 0.000 0.227 463 P C 0.796 177.717 177.300 -0.632 0.000 1.145 463 P CA 0.637 63.590 63.100 -0.246 0.000 0.769 463 P CB 0.315 32.008 31.700 -0.010 0.000 0.769 464 A N -0.612 121.859 122.820 -0.582 0.000 2.067 464 A HA 0.064 4.389 4.320 0.008 0.000 0.217 464 A C 1.417 178.695 177.584 -0.510 0.000 1.156 464 A CA 0.494 52.019 52.037 -0.853 0.000 0.683 464 A CB -0.634 18.205 19.000 -0.269 0.000 0.808 464 A HN 0.183 nan 8.150 nan 0.000 0.455 465 L N -0.102 120.914 121.223 -0.345 0.000 2.344 465 L HA 0.560 4.905 4.340 0.008 0.000 0.272 465 L C -0.584 176.138 176.870 -0.247 0.000 1.035 465 L CA -0.475 54.222 54.840 -0.239 0.000 0.807 465 L CB 1.522 43.415 42.059 -0.276 0.000 1.237 465 L HN 0.103 nan 8.230 nan 0.000 0.442 466 I N 1.745 122.208 120.570 -0.177 0.000 2.498 466 I HA 0.470 4.645 4.170 0.008 0.000 0.290 466 I C -0.412 175.594 176.117 -0.185 0.000 1.032 466 I CA -0.567 60.633 61.300 -0.167 0.000 1.073 466 I CB 2.122 40.033 38.000 -0.148 0.000 1.251 466 I HN 0.608 nan 8.210 nan 0.000 0.426 467 R N 3.664 124.041 120.500 -0.204 0.000 2.892 467 R HA 0.651 4.996 4.340 0.008 0.000 0.265 467 R C -1.103 175.200 176.300 0.005 0.000 1.025 467 R CA -1.047 54.907 56.100 -0.244 0.000 0.982 467 R CB 2.340 32.249 30.300 -0.650 0.000 1.185 467 R HN 0.246 nan 8.270 nan 0.000 0.484 468 V N 1.637 121.489 119.914 -0.103 0.000 2.585 468 V HA 0.342 4.467 4.120 0.008 0.000 0.296 468 V C 0.180 176.417 176.094 0.238 0.000 1.035 468 V CA 0.424 62.721 62.300 -0.005 0.000 1.084 468 V CB 0.921 32.472 31.823 -0.454 0.000 0.953 468 V HN 0.908 nan 8.190 nan 0.000 0.483 469 A N 4.447 127.488 122.820 0.369 0.000 2.527 469 A HA 0.909 5.234 4.320 0.008 0.000 0.293 469 A C -0.549 177.194 177.584 0.265 0.000 1.117 469 A CA -0.578 51.620 52.037 0.268 0.000 0.723 469 A CB 2.121 21.212 19.000 0.153 0.000 1.313 469 A HN 0.679 nan 8.150 nan 0.000 0.411 470 S N -0.677 115.113 115.700 0.149 0.000 2.570 470 S HA 0.544 5.019 4.470 0.008 0.000 0.286 470 S C -0.781 173.834 174.600 0.026 0.000 1.099 470 S CA -0.518 57.781 58.200 0.165 0.000 0.913 470 S CB 1.782 65.135 63.200 0.254 0.000 1.085 470 S HN 0.731 nan 8.310 nan 0.000 0.480 471 V N 2.956 122.879 119.914 0.015 0.000 2.397 471 V HA 0.135 4.260 4.120 0.008 0.000 0.262 471 V C 1.268 177.315 176.094 -0.079 0.000 1.047 471 V CA 0.221 62.469 62.300 -0.086 0.000 1.003 471 V CB 0.635 32.443 31.823 -0.025 0.000 1.037 471 V HN 0.960 nan 8.190 nan 0.000 0.480 472 E N 3.518 123.617 120.200 -0.170 0.000 2.122 472 E HA 0.007 4.362 4.350 0.008 0.000 0.190 472 E C 0.486 176.968 176.600 -0.198 0.000 0.977 472 E CA 0.885 57.186 56.400 -0.166 0.000 0.820 472 E CB 0.327 29.902 29.700 -0.208 0.000 0.770 472 E HN 0.811 nan 8.360 nan 0.000 0.462 473 D N -1.520 118.712 120.400 -0.279 0.000 2.639 473 D HA 0.326 4.971 4.640 0.008 0.000 0.271 473 D C -1.558 174.706 176.300 -0.061 0.000 1.254 473 D CA -0.247 53.650 54.000 -0.173 0.000 0.810 473 D CB 1.826 42.482 40.800 -0.240 0.000 1.351 473 D HN -0.064 nan 8.370 nan 0.000 0.427 474 V N -1.904 118.125 119.914 0.192 0.000 3.078 474 V HA 0.891 5.016 4.120 0.008 0.000 0.311 474 V C -0.621 175.696 176.094 0.372 0.000 1.138 474 V CA -0.590 61.910 62.300 0.334 0.000 1.007 474 V CB 2.019 34.011 31.823 0.280 0.000 1.045 474 V HN 0.615 nan 8.190 nan 0.000 0.432 475 E N 0.250 120.650 120.200 0.332 0.000 2.450 475 E HA 0.376 4.731 4.350 0.008 0.000 0.272 475 E C -0.410 176.159 176.600 -0.053 0.000 0.967 475 E CA -0.674 55.778 56.400 0.087 0.000 0.818 475 E CB 2.029 31.711 29.700 -0.031 0.000 1.401 475 E HN 0.779 nan 8.360 nan 0.000 0.450 476 D N 0.157 120.424 120.400 -0.222 0.000 2.144 476 D HA -0.133 4.512 4.640 0.008 0.000 0.199 476 D C 0.892 176.775 176.300 -0.694 0.000 0.984 476 D CA 1.509 55.189 54.000 -0.534 0.000 0.834 476 D CB 0.158 40.590 40.800 -0.613 0.000 0.955 476 D HN 0.354 nan 8.370 nan 0.000 0.465 477 H N -1.005 118.085 119.070 0.034 0.000 3.058 477 H HA 0.330 4.891 4.556 0.008 0.000 0.266 477 H C 0.335 175.816 175.328 0.256 0.000 1.135 477 H CA -0.058 56.084 56.048 0.158 0.000 1.174 477 H CB 1.496 31.245 29.762 -0.023 0.000 1.581 477 H HN -0.005 nan 8.280 nan 0.000 0.553 478 R N 1.018 121.725 120.500 0.345 0.000 2.837 478 R HA 0.625 4.970 4.340 0.008 0.000 0.271 478 R C -0.454 176.041 176.300 0.326 0.000 0.993 478 R CA -0.886 55.383 56.100 0.282 0.000 0.931 478 R CB 2.963 33.416 30.300 0.255 0.000 1.206 478 R HN 0.045 nan 8.270 nan 0.000 0.474 479 I N -2.165 118.475 120.570 0.117 0.000 2.730 479 I HA 0.537 4.712 4.170 0.008 0.000 0.298 479 I C -0.955 174.996 176.117 -0.276 0.000 1.089 479 I CA -1.062 60.178 61.300 -0.100 0.000 1.041 479 I CB 2.407 40.097 38.000 -0.515 0.000 1.235 479 I HN 0.388 nan 8.210 nan 0.000 0.423 480 K N 5.542 125.535 120.400 -0.678 0.000 2.213 480 K HA 0.512 4.837 4.320 0.008 0.000 0.270 480 K C -1.089 175.044 176.600 -0.779 0.000 1.002 480 K CA -0.639 55.008 56.287 -1.065 0.000 0.868 480 K CB 1.143 32.691 32.500 -1.587 0.000 1.093 480 K HN 0.580 nan 8.250 nan 0.000 0.454 481 I N 4.182 124.155 120.570 -0.995 0.000 2.396 481 I HA 0.150 4.325 4.170 0.008 0.000 0.292 481 I C -0.231 175.444 176.117 -0.736 0.000 0.999 481 I CA -0.428 60.292 61.300 -0.966 0.000 1.310 481 I CB 0.946 38.040 38.000 -1.510 0.000 1.404 481 I HN 0.749 nan 8.210 nan 0.000 0.496 482 H N 6.169 124.926 119.070 -0.522 0.000 2.529 482 H HA 0.453 5.015 4.556 0.010 0.000 0.348 482 H C -1.542 173.666 175.328 -0.199 0.000 1.079 482 H CA -0.537 55.339 56.048 -0.287 0.000 1.198 482 H CB 1.117 30.834 29.762 -0.075 0.000 1.521 482 H HN 0.328 nan 8.280 nan 0.000 0.514 483 F N 3.675 123.310 119.950 -0.526 0.000 2.390 483 F HA 0.139 4.674 4.527 0.013 0.000 0.361 483 F C 0.265 175.797 175.800 -0.447 0.000 1.124 483 F CA -0.988 56.805 58.000 -0.345 0.000 1.149 483 F CB 0.496 39.325 39.000 -0.284 0.000 1.160 483 F HN 0.592 nan 8.300 nan 0.000 0.501 484 D N 2.505 122.893 120.400 -0.020 0.000 2.586 484 D HA 0.198 4.843 4.640 0.008 0.000 0.234 484 D C 1.102 177.476 176.300 0.124 0.000 1.132 484 D CA 1.775 55.829 54.000 0.089 0.000 0.860 484 D CB 0.663 41.593 40.800 0.217 0.000 1.159 484 D HN 0.836 nan 8.370 nan 0.000 0.490 485 G N 0.960 109.832 108.800 0.119 0.000 2.253 485 G HA2 -0.284 3.681 3.960 0.008 0.000 0.251 485 G HA3 -0.284 3.681 3.960 0.008 0.000 0.251 485 G C -0.020 174.814 174.900 -0.110 0.000 0.998 485 G CA -0.126 44.963 45.100 -0.018 0.000 0.621 485 G HN 0.448 nan 8.290 nan 0.000 0.524 486 W N 1.102 122.393 121.300 -0.016 0.000 2.436 486 W HA 0.716 5.379 4.660 0.005 0.000 0.347 486 W C 1.041 177.628 176.519 0.113 0.000 1.136 486 W CA -0.063 57.325 57.345 0.071 0.000 1.286 486 W CB 1.026 30.557 29.460 0.119 0.000 1.253 486 W HN 0.254 nan 8.180 nan 0.000 0.617 487 S N 1.062 117.027 115.700 0.442 0.000 2.558 487 S HA -0.105 4.370 4.470 0.008 0.000 0.287 487 S C 1.091 175.801 174.600 0.182 0.000 1.321 487 S CA -0.081 58.244 58.200 0.208 0.000 1.048 487 S CB 0.280 63.525 63.200 0.076 0.000 0.844 487 S HN 0.522 nan 8.310 nan 0.000 0.512 488 H N 3.454 122.635 119.070 0.185 0.000 2.559 488 H HA 0.030 4.592 4.556 0.009 0.000 0.273 488 H C 2.052 177.413 175.328 0.054 0.000 1.000 488 H CA 0.958 57.091 56.048 0.142 0.000 1.195 488 H CB -0.537 29.231 29.762 0.010 0.000 1.368 488 H HN 0.807 nan 8.280 nan 0.000 0.592 489 G N -0.748 108.066 108.800 0.025 0.000 2.559 489 G HA2 -0.210 3.755 3.960 0.008 0.000 0.216 489 G HA3 -0.210 3.755 3.960 0.008 0.000 0.216 489 G C 0.998 175.823 174.900 -0.124 0.000 1.126 489 G CA 0.175 45.203 45.100 -0.120 0.000 0.778 489 G HN 0.435 nan 8.290 nan 0.000 0.543 490 Y N 0.415 120.813 120.300 0.163 0.000 2.457 490 Y HA 0.163 4.721 4.550 0.013 0.000 0.263 490 Y C 0.409 176.420 175.900 0.184 0.000 1.164 490 Y CA -1.045 57.146 58.100 0.151 0.000 1.274 490 Y CB 0.454 39.003 38.460 0.148 0.000 1.097 490 Y HN 0.017 nan 8.280 nan 0.000 0.523 491 D N 1.563 122.116 120.400 0.255 0.000 2.443 491 D HA 0.118 4.763 4.640 0.008 0.000 0.239 491 D C -0.449 175.901 176.300 0.083 0.000 1.136 491 D CA 0.739 54.786 54.000 0.079 0.000 0.879 491 D CB 0.430 41.247 40.800 0.028 0.000 1.195 491 D HN 0.147 nan 8.370 nan 0.000 0.443 492 F N -1.401 118.407 119.950 -0.237 0.000 2.631 492 F HA 0.603 5.138 4.527 0.014 0.000 0.308 492 F C -1.313 174.332 175.800 -0.259 0.000 1.097 492 F CA -1.679 56.209 58.000 -0.186 0.000 0.952 492 F CB 0.560 39.493 39.000 -0.112 0.000 1.307 492 F HN 0.170 nan 8.300 nan 0.000 0.450 493 W N 3.381 124.674 121.300 -0.013 0.000 2.313 493 W HA 0.722 5.387 4.660 0.008 0.000 0.328 493 W C -0.458 176.045 176.519 -0.026 0.000 1.197 493 W CA -0.475 56.816 57.345 -0.090 0.000 1.235 493 W CB 1.400 30.848 29.460 -0.021 0.000 1.158 493 W HN 0.679 nan 8.180 nan 0.000 0.578 494 I N 1.968 122.645 120.570 0.179 0.000 2.842 494 I HA 0.090 4.265 4.170 0.008 0.000 0.297 494 I C -1.038 175.121 176.117 0.070 0.000 1.380 494 I CA -0.849 60.502 61.300 0.085 0.000 1.018 494 I CB 1.504 39.484 38.000 -0.034 0.000 1.311 494 I HN 0.196 nan 8.210 nan 0.000 0.439 495 D N 4.965 125.434 120.400 0.114 0.000 2.443 495 D HA 0.143 4.788 4.640 0.008 0.000 0.239 495 D C 0.892 177.214 176.300 0.036 0.000 1.136 495 D CA 0.499 54.582 54.000 0.139 0.000 0.879 495 D CB 1.693 42.603 40.800 0.184 0.000 1.195 495 D HN 0.631 nan 8.370 nan 0.000 0.443 496 A N 2.755 125.574 122.820 -0.002 0.000 2.070 496 A HA -0.175 4.150 4.320 0.008 0.000 0.220 496 A C 1.310 178.872 177.584 -0.036 0.000 1.159 496 A CA 1.297 53.233 52.037 -0.169 0.000 0.656 496 A CB -0.119 18.809 19.000 -0.121 0.000 0.800 496 A HN 0.606 nan 8.150 nan 0.000 0.453 497 D N -1.818 118.620 120.400 0.063 0.000 2.342 497 D HA -0.033 4.612 4.640 0.008 0.000 0.221 497 D C 0.433 176.764 176.300 0.052 0.000 1.101 497 D CA -0.408 53.636 54.000 0.073 0.000 0.837 497 D CB -0.824 40.024 40.800 0.081 0.000 0.938 497 D HN 0.474 nan 8.370 nan 0.000 0.508 498 H N 2.542 121.592 119.070 -0.034 0.000 2.964 498 H HA 0.037 4.598 4.556 0.007 0.000 0.328 498 H C -1.376 173.902 175.328 -0.083 0.000 1.030 498 H CA -0.785 55.236 56.048 -0.045 0.000 1.445 498 H CB 1.634 31.368 29.762 -0.047 0.000 1.449 498 H HN -0.057 nan 8.280 nan 0.000 0.581 499 P HA -0.101 nan 4.420 nan 0.000 0.231 499 P C 0.125 177.360 177.300 -0.108 0.000 1.158 499 P CA 0.805 63.825 63.100 -0.132 0.000 0.763 499 P CB 0.437 32.049 31.700 -0.145 0.000 0.805 500 D N 0.214 120.717 120.400 0.172 0.000 2.358 500 D HA 0.171 4.816 4.640 0.008 0.000 0.224 500 D C 0.878 176.987 176.300 -0.319 0.000 1.123 500 D CA 0.036 54.026 54.000 -0.016 0.000 0.833 500 D CB 0.042 40.954 40.800 0.188 0.000 0.946 500 D HN 0.393 nan 8.370 nan 0.000 0.505 501 I N -2.540 117.722 120.570 -0.513 0.000 2.569 501 I HA 0.525 4.700 4.170 0.008 0.000 0.296 501 I C -0.555 175.126 176.117 -0.726 0.000 1.028 501 I CA -0.693 60.359 61.300 -0.414 0.000 1.082 501 I CB 2.353 40.251 38.000 -0.169 0.000 1.264 501 I HN -0.236 nan 8.210 nan 0.000 0.429 502 H N 2.675 121.655 119.070 -0.149 0.000 3.008 502 H HA 0.519 5.079 4.556 0.007 0.000 0.354 502 H C -2.825 172.198 175.328 -0.508 0.000 1.252 502 H CA -1.579 54.168 56.048 -0.501 0.000 1.117 502 H CB 2.270 31.442 29.762 -0.983 0.000 1.857 502 H HN 0.449 nan 8.280 nan 0.000 0.547 503 P HA 0.178 nan 4.420 nan 0.000 0.276 503 P C -0.343 176.808 177.300 -0.249 0.000 1.244 503 P CA -0.405 62.303 63.100 -0.654 0.000 0.801 503 P CB 0.757 31.977 31.700 -0.800 0.000 1.006 504 A N 1.359 123.962 122.820 -0.362 0.000 2.565 504 A HA 0.383 4.708 4.320 0.008 0.000 0.237 504 A C 1.488 178.864 177.584 -0.346 0.000 1.053 504 A CA 1.020 52.641 52.037 -0.694 0.000 0.755 504 A CB -1.569 16.462 19.000 -1.614 0.000 0.980 504 A HN 0.894 nan 8.150 nan 0.000 0.506 505 G N 0.893 109.658 108.800 -0.057 0.000 2.213 505 G HA2 -0.324 3.641 3.960 0.008 0.000 0.236 505 G HA3 -0.324 3.641 3.960 0.008 0.000 0.236 505 G C 0.878 175.857 174.900 0.132 0.000 0.991 505 G CA 0.903 46.064 45.100 0.101 0.000 0.629 505 G HN 1.217 nan 8.290 nan 0.000 0.517 506 W N 0.864 122.129 121.300 -0.059 0.000 2.335 506 W HA -0.107 4.555 4.660 0.004 0.000 0.311 506 W C 2.626 179.103 176.519 -0.070 0.000 1.213 506 W CA 2.788 60.063 57.345 -0.117 0.000 1.274 506 W CB -0.670 28.678 29.460 -0.185 0.000 1.148 506 W HN 0.366 nan 8.180 nan 0.000 0.498 507 C N -0.872 118.570 119.300 0.237 0.000 2.432 507 C HA -0.197 4.268 4.460 0.008 0.000 0.277 507 C C 3.109 178.110 174.990 0.018 0.000 1.249 507 C CA 1.726 60.808 59.018 0.106 0.000 1.725 507 C CB -1.532 26.346 27.740 0.230 0.000 2.028 507 C HN 0.494 nan 8.230 nan 0.000 0.477 508 S N 0.239 115.994 115.700 0.092 0.000 2.359 508 S HA -0.193 4.282 4.470 0.008 0.000 0.224 508 S C 1.864 176.448 174.600 -0.027 0.000 1.035 508 S CA 1.629 59.869 58.200 0.066 0.000 1.018 508 S CB -0.219 63.062 63.200 0.134 0.000 0.876 508 S HN 0.658 nan 8.310 nan 0.000 0.448 509 K N 0.106 120.457 120.400 -0.083 0.000 2.211 509 K HA -0.036 4.289 4.320 0.008 0.000 0.203 509 K C 2.075 178.533 176.600 -0.236 0.000 1.050 509 K CA 1.596 57.796 56.287 -0.145 0.000 0.945 509 K CB -0.264 32.138 32.500 -0.162 0.000 0.732 509 K HN 0.650 nan 8.250 nan 0.000 0.451 510 T N -3.253 111.079 114.554 -0.370 0.000 3.060 510 T HA 0.190 4.545 4.350 0.008 0.000 0.249 510 T C 1.246 175.825 174.700 -0.202 0.000 1.079 510 T CA 0.296 62.148 62.100 -0.414 0.000 1.013 510 T CB 0.564 68.931 68.868 -0.835 0.000 0.975 510 T HN 0.286 nan 8.240 nan 0.000 0.518 511 G N 1.234 109.959 108.800 -0.125 0.000 2.142 511 G HA2 -0.216 3.749 3.960 0.008 0.000 0.225 511 G HA3 -0.216 3.749 3.960 0.008 0.000 0.225 511 G C -0.216 174.673 174.900 -0.017 0.000 1.015 511 G CA -0.002 45.067 45.100 -0.052 0.000 0.716 511 G HN 0.822 nan 8.290 nan 0.000 0.508 512 H N 0.739 119.747 119.070 -0.103 0.000 2.459 512 H HA 0.520 5.079 4.556 0.006 0.000 0.332 512 H C -2.401 172.911 175.328 -0.027 0.000 1.094 512 H CA -1.660 54.354 56.048 -0.057 0.000 1.224 512 H CB 1.972 31.702 29.762 -0.053 0.000 1.449 512 H HN 0.084 nan 8.280 nan 0.000 0.484 513 P HA 0.016 nan 4.420 nan 0.000 0.269 513 P C -0.863 176.537 177.300 0.166 0.000 1.209 513 P CA -0.320 62.818 63.100 0.063 0.000 0.776 513 P CB 0.667 32.335 31.700 -0.053 0.000 0.876 514 L N 2.917 124.163 121.223 0.039 0.000 2.356 514 L HA 0.335 4.680 4.340 0.008 0.000 0.277 514 L C -0.699 176.047 176.870 -0.207 0.000 0.996 514 L CA -0.449 54.364 54.840 -0.045 0.000 0.822 514 L CB 1.462 43.504 42.059 -0.028 0.000 1.256 514 L HN 0.195 nan 8.230 nan 0.000 0.413 515 Q N 6.586 126.237 119.800 -0.248 0.000 2.295 515 Q HA 0.394 4.739 4.340 0.008 0.000 0.259 515 Q C -2.316 173.377 176.000 -0.512 0.000 0.976 515 Q CA -1.742 53.877 55.803 -0.307 0.000 0.923 515 Q CB 0.925 29.516 28.738 -0.245 0.000 1.185 515 Q HN 0.488 nan 8.270 nan 0.000 0.410 516 P HA 0.279 nan 4.420 nan 0.000 0.277 516 P C -2.469 174.489 177.300 -0.569 0.000 1.271 516 P CA -1.584 60.891 63.100 -1.041 0.000 0.795 516 P CB -0.278 30.787 31.700 -1.059 0.000 1.101 517 P HA 0.058 nan 4.420 nan 0.000 0.268 517 P C -0.125 177.044 177.300 -0.219 0.000 1.208 517 P CA 0.013 62.973 63.100 -0.233 0.000 0.777 517 P CB 0.100 31.712 31.700 -0.145 0.000 0.875 518 L N 2.472 123.504 121.223 -0.318 0.000 2.426 518 L HA 0.392 4.737 4.340 0.008 0.000 0.271 518 L C 0.834 177.508 176.870 -0.325 0.000 1.169 518 L CA 0.354 54.873 54.840 -0.536 0.000 0.836 518 L CB -0.216 41.074 42.059 -1.282 0.000 1.112 518 L HN 0.459 nan 8.230 nan 0.000 0.465 519 G N 4.739 113.384 108.800 -0.258 0.000 2.544 519 G HA2 0.328 4.293 3.960 0.008 0.000 0.242 519 G HA3 0.328 4.293 3.960 0.008 0.000 0.242 519 G C -2.498 172.316 174.900 -0.144 0.000 1.247 519 G CA -0.794 44.214 45.100 -0.152 0.000 0.840 519 G HN 0.684 nan 8.290 nan 0.000 0.578 520 P HA 0.122 nan 4.420 nan 0.000 0.271 520 P C 0.130 177.392 177.300 -0.063 0.000 1.218 520 P CA -0.102 62.963 63.100 -0.060 0.000 0.780 520 P CB 0.800 32.486 31.700 -0.023 0.000 0.901 521 R N -1.433 119.033 120.500 -0.055 0.000 3.989 521 R HA -0.138 4.207 4.340 0.008 0.000 0.377 521 R C 0.324 176.586 176.300 -0.064 0.000 1.158 521 R CA 0.932 57.004 56.100 -0.047 0.000 1.035 521 R CB -1.420 28.861 30.300 -0.031 0.000 1.557 521 R HN 0.641 nan 8.270 nan 0.000 0.551 522 E N 0.838 120.975 120.200 -0.104 0.000 2.314 522 E HA 0.244 4.599 4.350 0.008 0.000 0.262 522 E C -2.197 174.337 176.600 -0.109 0.000 1.093 522 E CA -1.894 54.432 56.400 -0.124 0.000 0.908 522 E CB 0.646 30.224 29.700 -0.203 0.000 1.091 522 E HN -0.098 nan 8.360 nan 0.000 0.425 523 P HA 0.005 nan 4.420 nan 0.000 0.269 523 P C -0.433 176.850 177.300 -0.029 0.000 1.215 523 P CA 0.333 63.416 63.100 -0.029 0.000 0.780 523 P CB 0.511 32.211 31.700 0.000 0.000 0.898 524 S N -1.608 114.129 115.700 0.062 0.000 3.261 524 S HA -0.168 4.307 4.470 0.008 0.000 0.287 524 S C 0.552 175.227 174.600 0.124 0.000 1.281 524 S CA 1.261 59.581 58.200 0.199 0.000 1.053 524 S CB -2.504 60.968 63.200 0.453 0.000 1.251 524 S HN 0.805 nan 8.310 nan 0.000 0.659 525 S N 0.445 116.125 115.700 -0.032 0.000 2.730 525 S HA 0.885 5.360 4.470 0.008 0.000 0.284 525 S C -0.213 174.392 174.600 0.008 0.000 1.153 525 S CA -0.160 57.989 58.200 -0.086 0.000 0.995 525 S CB 2.143 65.240 63.200 -0.172 0.000 1.058 525 S HN 1.412 nan 8.310 nan 0.000 0.552 526 A N 0.630 123.459 122.820 0.015 0.000 2.422 526 A HA 0.631 4.956 4.320 0.008 0.000 0.302 526 A C -0.628 176.984 177.584 0.047 0.000 1.041 526 A CA -0.808 51.259 52.037 0.050 0.000 0.708 526 A CB 1.497 20.527 19.000 0.049 0.000 1.257 526 A HN 0.916 nan 8.150 nan 0.000 0.414 527 V N 3.718 123.663 119.914 0.053 0.000 2.356 527 V HA -0.009 4.116 4.120 0.008 0.000 0.244 527 V C 0.504 176.643 176.094 0.076 0.000 1.120 527 V CA 0.470 62.800 62.300 0.049 0.000 1.181 527 V CB -1.130 30.717 31.823 0.040 0.000 1.244 527 V HN 0.956 nan 8.190 nan 0.000 0.487 528 D N 0.000 120.454 120.400 0.090 0.000 6.856 528 D HA 0.000 4.645 4.640 0.008 0.000 0.175 528 D CA 0.000 54.078 54.000 0.130 0.000 0.868 528 D CB 0.000 40.905 40.800 0.175 0.000 0.688 528 D HN 0.000 nan 8.370 nan 0.000 0.683