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 3kdt_1_B DATA FIRST_RESID 193 DATA SEQUENCE SHMEDSETAD LKSLAKRIYE AYLKNFNMNK VKARVILSGK AXNNPPFVIH DATA SEQUENCE DMETLCMAEK TLVXXXVANG IQNKEAEVRI FHCCQCTSVE TVTELTEFAK DATA SEQUENCE AIPGFANLDL NDQVTLLKYG VYEAIFAMLS SVMNKDGMLV AYGNGFITRE DATA SEQUENCE FLKSLRKPFC DIMEPKFDFA MKFNALELDD SDISLFVAAI ICCGDRPGLL DATA SEQUENCE NVGHIEKMQE GIVHVLRLHL QSNHPDDIFL FPKLLQKMAD LRQLVTEHAQ DATA SEQUENCE LVQIIKKTES DAALHPLLQE IYRDMY 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.598 174.600 -0.004 0.000 1.055 193 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 193 S CB 0.000 63.046 63.200 -0.257 0.000 0.593 194 H N 0.531 119.599 119.070 -0.003 0.000 3.129 194 H HA 0.702 5.258 4.556 0.000 0.000 0.342 194 H C -0.352 174.973 175.328 -0.005 0.000 1.092 194 H CA -0.907 55.139 56.048 -0.003 0.000 1.310 194 H CB 0.074 29.836 29.762 -0.001 0.000 1.932 194 H HN 0.718 nan 8.280 nan 0.000 0.507 195 M N -0.142 119.515 119.600 0.094 0.000 1.738 195 M HA 0.282 4.762 4.480 0.000 0.000 0.184 195 M C 0.285 176.656 176.300 0.119 0.000 1.265 195 M CA -0.374 54.965 55.300 0.065 0.000 0.834 195 M CB 0.521 33.142 32.600 0.034 0.000 1.163 195 M HN 0.745 nan 8.290 nan 0.000 0.436 196 E N 1.748 121.990 120.200 0.070 0.000 2.265 196 E HA 0.053 4.403 4.350 0.000 0.000 0.272 196 E C -1.077 175.550 176.600 0.045 0.000 1.067 196 E CA -0.343 56.094 56.400 0.062 0.000 0.900 196 E CB 0.321 30.041 29.700 0.033 0.000 1.017 196 E HN 0.645 nan 8.360 nan 0.000 0.431 197 D N 1.856 122.277 120.400 0.034 0.000 2.371 197 D HA -0.022 4.619 4.640 0.000 0.000 0.242 197 D C 0.582 176.887 176.300 0.009 0.000 1.218 197 D CA -0.289 53.717 54.000 0.010 0.000 0.945 197 D CB 1.068 41.855 40.800 -0.021 0.000 1.137 197 D HN 0.269 nan 8.370 nan 0.000 0.464 198 S N -1.717 113.987 115.700 0.007 0.000 2.575 198 S HA -0.027 4.444 4.470 0.000 0.000 0.215 198 S C 1.472 176.078 174.600 0.010 0.000 0.966 198 S CA -0.016 58.189 58.200 0.009 0.000 0.911 198 S CB 0.056 63.262 63.200 0.010 0.000 0.780 198 S HN 0.437 nan 8.310 nan 0.000 0.514 199 E N 2.089 122.294 120.200 0.007 0.000 2.216 199 E HA -0.054 4.296 4.350 0.000 0.000 0.192 199 E C 1.813 178.422 176.600 0.016 0.000 0.988 199 E CA 1.436 57.844 56.400 0.014 0.000 0.834 199 E CB -0.617 29.089 29.700 0.011 0.000 0.772 199 E HN 0.989 nan 8.360 nan 0.000 0.479 200 T N -3.301 111.258 114.554 0.007 0.000 3.023 200 T HA 0.496 4.846 4.350 0.000 0.000 0.253 200 T C 1.833 176.531 174.700 -0.004 0.000 1.038 200 T CA 0.425 62.523 62.100 -0.004 0.000 0.962 200 T CB 0.658 69.522 68.868 -0.007 0.000 1.018 200 T HN 0.260 nan 8.240 nan 0.000 0.521 201 A N 1.963 124.787 122.820 0.005 0.000 2.021 201 A HA 0.078 4.399 4.320 0.000 0.000 0.216 201 A C 1.988 179.579 177.584 0.012 0.000 1.163 201 A CA 0.871 52.914 52.037 0.010 0.000 0.676 201 A CB -0.467 18.541 19.000 0.013 0.000 0.818 201 A HN 0.327 nan 8.150 nan 0.000 0.453 202 D N 0.323 120.730 120.400 0.012 0.000 2.144 202 D HA -0.118 4.522 4.640 0.000 0.000 0.199 202 D C 1.889 178.196 176.300 0.011 0.000 0.984 202 D CA 1.017 55.026 54.000 0.016 0.000 0.834 202 D CB -0.164 40.648 40.800 0.019 0.000 0.955 202 D HN 0.469 nan 8.370 nan 0.000 0.465 203 L N 0.232 121.453 121.223 -0.003 0.000 2.068 203 L HA -0.049 4.291 4.340 0.000 0.000 0.204 203 L C 2.298 179.165 176.870 -0.006 0.000 1.076 203 L CA 0.870 55.695 54.840 -0.025 0.000 0.753 203 L CB -0.269 41.740 42.059 -0.083 0.000 0.910 203 L HN -0.099 nan 8.230 nan 0.000 0.439 204 K N -0.418 119.984 120.400 0.003 0.000 2.362 204 K HA -0.125 4.195 4.320 0.000 0.000 0.200 204 K C 2.346 178.971 176.600 0.040 0.000 1.046 204 K CA 1.083 57.386 56.287 0.027 0.000 0.952 204 K CB 0.003 32.514 32.500 0.018 0.000 0.753 204 K HN 0.163 nan 8.250 nan 0.000 0.466 205 S N 1.099 116.818 115.700 0.032 0.000 2.357 205 S HA -0.105 4.366 4.470 0.000 0.000 0.221 205 S C 1.896 176.524 174.600 0.046 0.000 1.031 205 S CA 0.622 58.846 58.200 0.040 0.000 0.982 205 S CB -0.080 63.138 63.200 0.031 0.000 0.853 205 S HN 0.203 nan 8.310 nan 0.000 0.458 206 L N 2.202 123.446 121.223 0.036 0.000 1.994 206 L HA 0.132 4.473 4.340 0.000 0.000 0.208 206 L C 2.571 179.471 176.870 0.050 0.000 1.071 206 L CA 2.250 57.111 54.840 0.036 0.000 0.745 206 L CB -1.299 40.773 42.059 0.022 0.000 0.892 206 L HN 0.360 nan 8.230 nan 0.000 0.431 207 A N -1.099 121.747 122.820 0.043 0.000 2.125 207 A HA -0.196 4.125 4.320 0.000 0.000 0.219 207 A C 2.372 180.013 177.584 0.095 0.000 1.156 207 A CA 1.721 53.782 52.037 0.041 0.000 0.671 207 A CB -0.555 18.470 19.000 0.043 0.000 0.794 207 A HN 0.488 nan 8.150 nan 0.000 0.459 208 K N -0.328 120.138 120.400 0.110 0.000 2.141 208 K HA 0.030 4.350 4.320 0.000 0.000 0.202 208 K C 2.091 178.787 176.600 0.159 0.000 1.045 208 K CA 0.770 57.149 56.287 0.153 0.000 0.971 208 K CB -0.207 32.360 32.500 0.111 0.000 0.795 208 K HN 0.332 nan 8.250 nan 0.000 0.459 209 R N 0.678 121.242 120.500 0.107 0.000 2.096 209 R HA 0.029 4.369 4.340 0.000 0.000 0.235 209 R C 2.377 178.742 176.300 0.108 0.000 1.127 209 R CA 1.402 57.555 56.100 0.087 0.000 0.968 209 R CB -0.180 30.152 30.300 0.053 0.000 0.861 209 R HN 0.250 nan 8.270 nan 0.000 0.440 210 I N -1.017 119.632 120.570 0.132 0.000 2.233 210 I HA -0.283 3.887 4.170 0.000 0.000 0.243 210 I C 1.982 178.298 176.117 0.332 0.000 1.093 210 I CA 1.026 62.440 61.300 0.189 0.000 1.380 210 I CB -0.282 37.812 38.000 0.156 0.000 1.067 210 I HN 0.189 nan 8.210 nan 0.000 0.413 211 Y N 1.987 122.377 120.300 0.150 0.000 2.207 211 Y HA -0.276 4.274 4.550 0.000 0.000 0.287 211 Y C 2.304 178.346 175.900 0.237 0.000 1.156 211 Y CA 1.750 59.944 58.100 0.157 0.000 1.182 211 Y CB -0.297 38.206 38.460 0.071 0.000 0.979 211 Y HN 0.192 nan 8.280 nan 0.000 0.521 212 E N -0.260 119.969 120.200 0.049 0.000 2.072 212 E HA -0.106 4.245 4.350 0.000 0.000 0.190 212 E C 2.402 179.021 176.600 0.031 0.000 0.982 212 E CA 1.016 57.390 56.400 -0.043 0.000 0.803 212 E CB -0.368 29.348 29.700 0.027 0.000 0.755 212 E HN 0.513 nan 8.360 nan 0.000 0.453 213 A N 0.513 123.413 122.820 0.132 0.000 1.940 213 A HA -0.243 4.077 4.320 0.000 0.000 0.219 213 A C 2.037 179.812 177.584 0.318 0.000 1.176 213 A CA 1.541 53.687 52.037 0.182 0.000 0.631 213 A CB -0.758 18.340 19.000 0.164 0.000 0.814 213 A HN 0.468 nan 8.150 nan 0.000 0.446 214 Y N 0.129 120.587 120.300 0.263 0.000 2.220 214 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 214 Y C 1.919 177.847 175.900 0.046 0.000 1.129 214 Y CA 1.781 59.971 58.100 0.150 0.000 1.161 214 Y CB -0.219 38.308 38.460 0.111 0.000 0.997 214 Y HN 0.201 nan 8.280 nan 0.000 0.522 215 L N 0.487 121.706 121.223 -0.007 0.000 2.093 215 L HA -0.200 4.141 4.340 0.000 0.000 0.208 215 L C 2.637 179.436 176.870 -0.118 0.000 1.085 215 L CA 1.705 56.469 54.840 -0.127 0.000 0.755 215 L CB -0.554 41.380 42.059 -0.209 0.000 0.904 215 L HN 0.154 nan 8.230 nan 0.000 0.435 216 K N 0.163 120.510 120.400 -0.088 0.000 2.026 216 K HA -0.170 4.150 4.320 0.000 0.000 0.208 216 K C 1.535 178.044 176.600 -0.152 0.000 1.048 216 K CA 1.558 57.792 56.287 -0.090 0.000 0.929 216 K CB 0.049 32.516 32.500 -0.055 0.000 0.713 216 K HN 0.328 nan 8.250 nan 0.000 0.439 217 N N -0.574 117.980 118.700 -0.245 0.000 2.280 217 N HA 0.040 4.780 4.740 0.000 0.000 0.192 217 N C -0.752 174.329 175.510 -0.714 0.000 1.109 217 N CA 0.294 53.079 53.050 -0.441 0.000 0.855 217 N CB 0.514 38.721 38.487 -0.467 0.000 0.974 217 N HN 0.018 nan 8.380 nan 0.000 0.482 218 F N 0.406 120.170 119.950 -0.310 0.000 2.427 218 F HA 0.310 4.838 4.527 0.001 0.000 0.348 218 F C 1.420 177.074 175.800 -0.243 0.000 1.125 218 F CA -0.855 56.933 58.000 -0.353 0.000 0.989 218 F CB 1.356 39.979 39.000 -0.628 0.000 1.165 218 F HN -0.192 nan 8.300 nan 0.000 0.442 219 N N 1.625 120.344 118.700 0.031 0.000 2.120 219 N HA -0.145 4.595 4.740 0.000 0.000 0.188 219 N C 0.413 175.943 175.510 0.034 0.000 1.024 219 N CA 0.894 53.964 53.050 0.033 0.000 0.852 219 N CB 0.094 38.632 38.487 0.085 0.000 1.003 219 N HN 0.378 nan 8.380 nan 0.000 0.424 220 M N 1.040 120.656 119.600 0.025 0.000 2.300 220 M HA 0.264 4.744 4.480 0.000 0.000 0.348 220 M C -1.326 174.948 176.300 -0.042 0.000 1.151 220 M CA -0.768 54.534 55.300 0.003 0.000 1.046 220 M CB 1.235 33.831 32.600 -0.008 0.000 1.647 220 M HN 0.135 nan 8.290 nan 0.000 0.451 221 N N 2.156 120.859 118.700 0.004 0.000 2.647 221 N HA 0.361 5.101 4.740 0.000 0.000 0.266 221 N C -0.320 175.246 175.510 0.094 0.000 1.373 221 N CA -0.895 52.185 53.050 0.050 0.000 0.807 221 N CB 0.798 39.346 38.487 0.102 0.000 1.513 221 N HN 0.621 nan 8.380 nan 0.000 0.505 222 K N -0.452 120.030 120.400 0.137 0.000 2.103 222 K HA -0.111 4.209 4.320 0.000 0.000 0.207 222 K C 1.366 178.029 176.600 0.105 0.000 1.048 222 K CA 1.469 57.827 56.287 0.118 0.000 0.930 222 K CB -0.194 32.383 32.500 0.128 0.000 0.716 222 K HN 0.375 nan 8.250 nan 0.000 0.444 223 V N 1.161 121.146 119.914 0.118 0.000 2.295 223 V HA -0.272 3.848 4.120 0.000 0.000 0.246 223 V C 1.890 178.032 176.094 0.079 0.000 1.049 223 V CA 1.832 64.190 62.300 0.098 0.000 1.024 223 V CB -0.228 31.661 31.823 0.111 0.000 0.648 223 V HN 0.344 nan 8.190 nan 0.000 0.447 224 K N -0.034 120.413 120.400 0.078 0.000 2.009 224 K HA -0.176 4.144 4.320 0.000 0.000 0.210 224 K C 2.294 178.933 176.600 0.066 0.000 1.049 224 K CA 1.682 58.008 56.287 0.065 0.000 0.929 224 K CB -0.581 31.955 32.500 0.060 0.000 0.714 224 K HN 0.577 nan 8.250 nan 0.000 0.440 225 A N 1.678 124.541 122.820 0.071 0.000 1.908 225 A HA -0.189 4.131 4.320 0.000 0.000 0.218 225 A C 2.054 179.683 177.584 0.074 0.000 1.181 225 A CA 1.428 53.511 52.037 0.076 0.000 0.627 225 A CB -0.317 18.730 19.000 0.079 0.000 0.818 225 A HN 0.151 nan 8.150 nan 0.000 0.445 226 R N -0.508 120.032 120.500 0.067 0.000 2.073 226 R HA -0.017 4.323 4.340 0.000 0.000 0.229 226 R C 2.135 178.460 176.300 0.041 0.000 1.120 226 R CA 1.304 57.437 56.100 0.056 0.000 0.967 226 R CB -1.482 28.851 30.300 0.054 0.000 0.862 226 R HN 0.431 nan 8.270 nan 0.000 0.436 227 V N 1.903 121.843 119.914 0.043 0.000 2.282 227 V HA -0.249 3.871 4.120 0.000 0.000 0.249 227 V C 2.430 178.541 176.094 0.029 0.000 1.057 227 V CA 1.826 64.146 62.300 0.034 0.000 1.032 227 V CB -0.528 31.319 31.823 0.038 0.000 0.645 227 V HN 0.173 nan 8.190 nan 0.000 0.447 228 I N -0.755 119.838 120.570 0.039 0.000 2.361 228 I HA -0.232 3.939 4.170 0.000 0.000 0.251 228 I C 2.195 178.318 176.117 0.011 0.000 1.133 228 I CA 1.522 62.844 61.300 0.038 0.000 1.413 228 I CB -0.212 37.826 38.000 0.064 0.000 1.073 228 I HN 0.257 nan 8.210 nan 0.000 0.424 229 L N -0.215 121.013 121.223 0.008 0.000 2.307 229 L HA -0.059 4.281 4.340 0.000 0.000 0.211 229 L C 2.622 179.457 176.870 -0.058 0.000 1.099 229 L CA 0.886 55.702 54.840 -0.041 0.000 0.816 229 L CB -0.304 41.760 42.059 0.007 0.000 0.952 229 L HN 0.276 nan 8.230 nan 0.000 0.455 230 S N -0.435 115.252 115.700 -0.022 0.000 2.453 230 S HA 0.005 4.475 4.470 0.000 0.000 0.231 230 S C 1.612 176.195 174.600 -0.029 0.000 1.005 230 S CA 0.511 58.698 58.200 -0.022 0.000 0.949 230 S CB -0.233 62.965 63.200 -0.003 0.000 0.774 230 S HN 0.487 nan 8.310 nan 0.000 0.510 231 G N 0.489 109.273 108.800 -0.026 0.000 2.198 231 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 231 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 231 G C 0.173 175.070 174.900 -0.005 0.000 1.042 231 G CA 0.266 45.355 45.100 -0.019 0.000 0.791 231 G HN 0.599 nan 8.290 nan 0.000 0.502 232 K N -1.019 119.382 120.400 0.001 0.000 2.832 232 K HA 0.765 5.086 4.320 0.000 0.000 0.211 232 K C 0.818 177.426 176.600 0.013 0.000 1.112 232 K CA 0.532 56.823 56.287 0.006 0.000 1.108 232 K CB 0.793 33.297 32.500 0.006 0.000 0.899 232 K HN 1.332 nan 8.250 nan 0.000 0.464 236 N N 1.639 120.359 118.700 0.032 0.000 2.402 236 N HA 0.423 5.163 4.740 0.000 0.000 0.252 236 N C -2.106 173.436 175.510 0.055 0.000 1.118 236 N CA -0.725 52.349 53.050 0.041 0.000 0.945 236 N CB -0.293 38.217 38.487 0.040 0.000 1.147 236 N HN 0.090 nan 8.380 nan 0.000 0.495 237 P HA 0.233 nan 4.420 nan 0.000 0.273 237 P C -2.030 175.326 177.300 0.093 0.000 1.258 237 P CA -0.668 62.464 63.100 0.054 0.000 0.802 237 P CB -0.373 31.343 31.700 0.026 0.000 1.040 238 P HA -0.053 nan 4.420 nan 0.000 0.272 238 P C -0.878 176.564 177.300 0.237 0.000 1.225 238 P CA 0.435 63.630 63.100 0.159 0.000 0.800 238 P CB 0.123 31.887 31.700 0.108 0.000 0.894 239 F N 0.740 120.771 119.950 0.134 0.000 2.445 239 F HA 0.355 4.883 4.527 0.001 0.000 0.348 239 F C -0.803 175.121 175.800 0.206 0.000 1.125 239 F CA -1.072 57.010 58.000 0.137 0.000 0.983 239 F CB 0.740 39.809 39.000 0.114 0.000 1.198 239 F HN -0.086 nan 8.300 nan 0.000 0.436 240 V N 7.655 127.340 119.914 -0.382 0.000 2.529 240 V HA 0.058 4.178 4.120 0.000 0.000 0.292 240 V C 0.492 176.295 176.094 -0.484 0.000 1.028 240 V CA 0.210 62.389 62.300 -0.202 0.000 1.074 240 V CB 0.203 31.983 31.823 -0.071 0.000 0.958 240 V HN 0.558 nan 8.190 nan 0.000 0.481 241 I N 6.477 126.973 120.570 -0.124 0.000 2.336 241 I HA 0.428 4.598 4.170 0.000 0.000 0.292 241 I C 0.780 176.911 176.117 0.023 0.000 0.991 241 I CA -0.234 61.013 61.300 -0.088 0.000 1.227 241 I CB 0.912 38.968 38.000 0.093 0.000 1.366 241 I HN 0.862 nan 8.210 nan 0.000 0.466 242 H N 2.950 121.818 119.070 -0.336 0.000 3.726 242 H HA 0.345 4.901 4.556 -0.000 0.000 0.262 242 H C -1.196 173.685 175.328 -0.745 0.000 1.181 242 H CA -0.481 55.323 56.048 -0.406 0.000 1.143 242 H CB 0.168 29.830 29.762 -0.166 0.000 1.627 242 H HN 0.678 nan 8.280 nan 0.000 0.750 243 D N -0.619 119.121 120.400 -1.099 0.000 2.779 243 D HA 0.160 4.800 4.640 0.000 0.000 0.331 243 D C 1.096 177.032 176.300 -0.607 0.000 1.331 243 D CA -0.834 52.651 54.000 -0.859 0.000 0.866 243 D CB 0.605 41.096 40.800 -0.515 0.000 1.409 243 D HN -0.242 nan 8.370 nan 0.000 0.486 244 M N 0.226 119.651 119.600 -0.293 0.000 2.159 244 M HA -0.062 4.418 4.480 0.000 0.000 0.263 244 M C 1.551 177.803 176.300 -0.080 0.000 1.063 244 M CA 1.596 56.834 55.300 -0.102 0.000 1.110 244 M CB -1.343 31.234 32.600 -0.038 0.000 1.374 244 M HN 0.512 nan 8.290 nan 0.000 0.411 245 E N 0.118 120.249 120.200 -0.115 0.000 2.031 245 E HA -0.140 4.210 4.350 0.000 0.000 0.193 245 E C 1.987 178.581 176.600 -0.010 0.000 0.994 245 E CA 2.109 58.475 56.400 -0.058 0.000 0.800 245 E CB -1.129 28.528 29.700 -0.071 0.000 0.752 245 E HN 0.612 nan 8.360 nan 0.000 0.447 246 T N 0.318 114.829 114.554 -0.072 0.000 2.995 246 T HA -0.047 4.303 4.350 0.000 0.000 0.269 246 T C 2.020 176.816 174.700 0.161 0.000 1.091 246 T CA 0.774 62.919 62.100 0.075 0.000 1.128 246 T CB -0.250 68.499 68.868 -0.199 0.000 0.891 246 T HN 0.032 nan 8.240 nan 0.000 0.492 247 L N 1.243 122.491 121.223 0.041 0.000 2.005 247 L HA 0.059 4.399 4.340 0.000 0.000 0.207 247 L C 2.512 179.469 176.870 0.144 0.000 1.072 247 L CA 1.493 56.416 54.840 0.138 0.000 0.744 247 L CB -1.073 41.080 42.059 0.158 0.000 0.895 247 L HN 0.340 nan 8.230 nan 0.000 0.433 248 C N -0.473 118.884 119.300 0.094 0.000 2.446 248 C HA -0.091 4.369 4.460 0.000 0.000 0.277 248 C C 3.213 178.246 174.990 0.072 0.000 1.275 248 C CA 1.421 60.484 59.018 0.076 0.000 1.727 248 C CB -1.291 26.477 27.740 0.047 0.000 2.010 248 C HN 0.672 nan 8.230 nan 0.000 0.486 249 M N 0.250 119.898 119.600 0.081 0.000 2.557 249 M HA 0.379 4.859 4.480 0.000 0.000 0.259 249 M C 2.102 178.408 176.300 0.010 0.000 1.086 249 M CA 1.912 57.240 55.300 0.047 0.000 1.096 249 M CB -1.571 31.067 32.600 0.064 0.000 1.424 249 M HN 0.532 nan 8.290 nan 0.000 0.488 250 A N 0.404 123.303 122.820 0.132 0.000 1.835 250 A HA -0.046 4.274 4.320 0.000 0.000 0.213 250 A C 1.889 179.521 177.584 0.079 0.000 1.210 250 A CA 1.339 53.461 52.037 0.142 0.000 0.605 250 A CB -0.827 18.395 19.000 0.370 0.000 0.860 250 A HN 0.672 nan 8.150 nan 0.000 0.447 251 E N 0.258 120.524 120.200 0.109 0.000 2.253 251 E HA -0.241 4.109 4.350 0.000 0.000 0.202 251 E C 2.221 178.854 176.600 0.055 0.000 1.014 251 E CA 1.968 58.423 56.400 0.092 0.000 0.823 251 E CB -0.405 29.355 29.700 0.099 0.000 0.736 251 E HN 0.649 nan 8.360 nan 0.000 0.478 252 K N 0.707 121.124 120.400 0.029 0.000 2.001 252 K HA -0.079 4.241 4.320 0.000 0.000 0.208 252 K C 2.134 178.725 176.600 -0.014 0.000 1.048 252 K CA 1.797 58.086 56.287 0.004 0.000 0.932 252 K CB -1.276 31.217 32.500 -0.011 0.000 0.715 252 K HN 0.331 nan 8.250 nan 0.000 0.437 253 T N -2.265 112.259 114.554 -0.049 0.000 3.134 253 T HA 0.457 4.808 4.350 0.000 0.000 0.260 253 T C 1.435 176.113 174.700 -0.036 0.000 1.027 253 T CA 0.067 62.126 62.100 -0.068 0.000 0.913 253 T CB 0.169 68.953 68.868 -0.140 0.000 1.046 253 T HN 0.258 nan 8.240 nan 0.000 0.553 254 L N 0.425 121.657 121.223 0.014 0.000 2.638 254 L HA 0.383 4.723 4.340 0.000 0.000 0.195 254 L C 1.162 178.093 176.870 0.101 0.000 1.065 254 L CA -0.158 54.724 54.840 0.070 0.000 0.859 254 L CB 0.281 42.410 42.059 0.116 0.000 1.269 254 L HN 0.224 nan 8.230 nan 0.000 0.484 260 A N 3.248 126.101 122.820 0.055 0.000 2.454 260 A HA 0.642 4.962 4.320 0.000 0.000 0.260 260 A C 1.093 178.701 177.584 0.041 0.000 1.106 260 A CA 0.786 52.860 52.037 0.060 0.000 0.780 260 A CB -0.272 18.767 19.000 0.064 0.000 1.044 260 A HN 2.435 nan 8.150 nan 0.000 0.498 261 N N 2.225 120.950 118.700 0.042 0.000 2.220 261 N HA 0.211 4.952 4.740 0.000 0.000 0.182 261 N C 1.234 176.753 175.510 0.016 0.000 1.023 261 N CA 1.016 54.083 53.050 0.028 0.000 0.856 261 N CB -0.091 38.415 38.487 0.032 0.000 0.997 261 N HN 1.175 nan 8.380 nan 0.000 0.429 262 G N -1.695 107.111 108.800 0.010 0.000 4.959 262 G HA2 0.562 4.523 3.960 0.000 0.000 0.297 262 G HA3 0.562 4.523 3.960 0.000 0.000 0.297 262 G C 0.288 175.158 174.900 -0.049 0.000 1.351 262 G CA 0.862 45.952 45.100 -0.015 0.000 1.016 262 G HN 1.322 nan 8.290 nan 0.000 0.592 263 I N -2.123 118.430 120.570 -0.028 0.000 4.724 263 I HA 0.238 4.408 4.170 0.000 0.000 0.398 263 I C 1.606 177.724 176.117 0.002 0.000 1.074 263 I CA 1.026 62.304 61.300 -0.037 0.000 1.395 263 I CB -0.143 37.825 38.000 -0.053 0.000 2.372 263 I HN 0.199 nan 8.210 nan 0.000 0.746 264 Q N 0.633 120.440 119.800 0.011 0.000 2.217 264 Q HA -0.294 4.047 4.340 0.000 0.000 0.209 264 Q C 1.581 177.590 176.000 0.016 0.000 0.988 264 Q CA 3.000 58.815 55.803 0.020 0.000 0.878 264 Q CB -0.605 28.143 28.738 0.017 0.000 0.909 264 Q HN 0.940 nan 8.270 nan 0.000 0.424 265 N N -1.249 117.455 118.700 0.007 0.000 2.204 265 N HA 0.180 4.920 4.740 0.000 0.000 0.219 265 N C -0.216 175.293 175.510 -0.001 0.000 1.151 265 N CA -0.186 52.866 53.050 0.003 0.000 0.867 265 N CB 0.662 39.149 38.487 -0.000 0.000 1.043 265 N HN 0.280 nan 8.380 nan 0.000 0.516 266 K N 0.708 121.108 120.400 -0.000 0.000 2.233 266 K HA 0.093 4.413 4.320 0.000 0.000 0.239 266 K C 0.566 177.162 176.600 -0.008 0.000 1.064 266 K CA -0.276 56.008 56.287 -0.005 0.000 0.884 266 K CB 0.813 33.312 32.500 -0.001 0.000 1.166 266 K HN 0.132 nan 8.250 nan 0.000 0.512 267 E N -0.507 119.677 120.200 -0.026 0.000 2.973 267 E HA -0.061 4.289 4.350 0.000 0.000 0.279 267 E C 0.698 177.282 176.600 -0.027 0.000 1.473 267 E CA 0.466 56.838 56.400 -0.048 0.000 1.251 267 E CB 0.403 30.040 29.700 -0.105 0.000 1.063 267 E HN 0.606 nan 8.360 nan 0.000 0.685 268 A N 0.091 122.884 122.820 -0.046 0.000 2.035 268 A HA 0.034 4.354 4.320 0.000 0.000 0.208 268 A C 1.792 179.366 177.584 -0.018 0.000 1.206 268 A CA 0.509 52.549 52.037 0.005 0.000 0.773 268 A CB -0.120 18.905 19.000 0.042 0.000 0.878 268 A HN 0.567 nan 8.150 nan 0.000 0.469 269 E N -0.288 119.812 120.200 -0.168 0.000 2.072 269 E HA -0.049 4.301 4.350 0.000 0.000 0.190 269 E C 1.807 178.385 176.600 -0.037 0.000 0.982 269 E CA 1.111 57.340 56.400 -0.285 0.000 0.803 269 E CB -0.116 29.006 29.700 -0.964 0.000 0.755 269 E HN 0.258 nan 8.360 nan 0.000 0.453 270 V N 1.067 120.950 119.914 -0.052 0.000 2.626 270 V HA -0.206 3.914 4.120 0.000 0.000 0.252 270 V C 2.058 178.330 176.094 0.297 0.000 1.067 270 V CA 1.407 63.834 62.300 0.212 0.000 1.081 270 V CB -0.366 31.507 31.823 0.084 0.000 0.686 270 V HN 0.217 nan 8.190 nan 0.000 0.468 271 R N -0.074 120.540 120.500 0.191 0.000 2.070 271 R HA -0.138 4.202 4.340 0.000 0.000 0.233 271 R C 2.254 178.714 176.300 0.268 0.000 1.137 271 R CA 1.894 58.122 56.100 0.214 0.000 0.945 271 R CB -0.580 29.810 30.300 0.150 0.000 0.845 271 R HN 0.403 nan 8.270 nan 0.000 0.430 272 I N 0.296 121.008 120.570 0.237 0.000 2.118 272 I HA -0.334 3.836 4.170 0.000 0.000 0.241 272 I C 2.337 178.618 176.117 0.273 0.000 1.070 272 I CA 1.486 62.917 61.300 0.217 0.000 1.327 272 I CB -0.456 37.641 38.000 0.161 0.000 1.034 272 I HN 0.037 nan 8.210 nan 0.000 0.405 273 F N 1.212 121.296 119.950 0.223 0.000 2.045 273 F HA -0.394 4.133 4.527 0.000 0.000 0.297 273 F C 2.742 178.654 175.800 0.187 0.000 1.114 273 F CA 2.608 60.733 58.000 0.208 0.000 1.207 273 F CB -0.621 38.557 39.000 0.296 0.000 0.964 273 F HN 0.153 nan 8.300 nan 0.000 0.486 274 H N -1.115 118.123 119.070 0.280 0.000 2.326 274 H HA -0.158 4.398 4.556 0.000 0.000 0.301 274 H C 2.458 177.836 175.328 0.082 0.000 1.081 274 H CA 2.252 58.394 56.048 0.158 0.000 1.334 274 H CB -0.916 28.968 29.762 0.203 0.000 1.385 274 H HN 0.405 nan 8.280 nan 0.000 0.504 275 C N -0.198 119.162 119.300 0.100 0.000 2.401 275 C HA -0.246 4.214 4.460 0.000 0.000 0.276 275 C C 3.164 178.119 174.990 -0.057 0.000 1.233 275 C CA 1.223 60.252 59.018 0.020 0.000 1.753 275 C CB -1.403 26.401 27.740 0.106 0.000 2.029 275 C HN 0.827 nan 8.230 nan 0.000 0.478 276 C N -0.340 118.934 119.300 -0.043 0.000 2.403 276 C HA -0.181 4.279 4.460 0.000 0.000 0.277 276 C C 2.624 177.540 174.990 -0.124 0.000 1.248 276 C CA 1.149 60.124 59.018 -0.072 0.000 1.762 276 C CB -1.563 26.139 27.740 -0.063 0.000 2.014 276 C HN 0.668 nan 8.230 nan 0.000 0.486 277 Q N -0.839 118.853 119.800 -0.180 0.000 2.119 277 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 277 Q C 2.362 178.251 176.000 -0.185 0.000 0.972 277 Q CA 1.721 57.418 55.803 -0.177 0.000 0.847 277 Q CB -0.334 28.308 28.738 -0.159 0.000 0.903 277 Q HN 0.733 nan 8.270 nan 0.000 0.433 278 C N 0.354 119.536 119.300 -0.197 0.000 2.403 278 C HA -0.161 4.299 4.460 0.000 0.000 0.277 278 C C 2.708 177.621 174.990 -0.127 0.000 1.248 278 C CA 1.324 60.261 59.018 -0.134 0.000 1.762 278 C CB -1.125 26.555 27.740 -0.100 0.000 2.014 278 C HN 0.562 nan 8.230 nan 0.000 0.486 279 T N 0.783 115.248 114.554 -0.148 0.000 2.851 279 T HA -0.104 4.247 4.350 0.000 0.000 0.262 279 T C 2.073 176.667 174.700 -0.176 0.000 1.043 279 T CA 1.728 63.725 62.100 -0.172 0.000 1.140 279 T CB -0.346 68.416 68.868 -0.175 0.000 0.872 279 T HN 0.769 nan 8.240 nan 0.000 0.446 280 S N 1.311 116.902 115.700 -0.182 0.000 2.387 280 S HA -0.041 4.429 4.470 0.000 0.000 0.226 280 S C 2.178 176.616 174.600 -0.270 0.000 1.026 280 S CA 0.639 58.699 58.200 -0.232 0.000 0.972 280 S CB -0.877 62.203 63.200 -0.200 0.000 0.814 280 S HN 0.245 nan 8.310 nan 0.000 0.477 281 V N 2.359 122.112 119.914 -0.269 0.000 2.332 281 V HA -0.176 3.944 4.120 0.000 0.000 0.248 281 V C 2.719 178.697 176.094 -0.193 0.000 1.055 281 V CA 2.304 64.425 62.300 -0.299 0.000 1.038 281 V CB -0.905 30.669 31.823 -0.414 0.000 0.651 281 V HN 0.557 nan 8.190 nan 0.000 0.450 282 E N -0.549 119.567 120.200 -0.140 0.000 2.204 282 E HA -0.160 4.191 4.350 0.000 0.000 0.195 282 E C 2.220 178.766 176.600 -0.090 0.000 0.990 282 E CA 1.606 57.956 56.400 -0.084 0.000 0.821 282 E CB -0.130 29.547 29.700 -0.038 0.000 0.750 282 E HN 0.590 nan 8.360 nan 0.000 0.477 283 T N -0.050 114.428 114.554 -0.127 0.000 2.894 283 T HA -0.058 4.292 4.350 0.000 0.000 0.258 283 T C 2.030 176.670 174.700 -0.100 0.000 1.043 283 T CA 0.564 62.609 62.100 -0.092 0.000 1.141 283 T CB -0.012 68.766 68.868 -0.150 0.000 0.873 283 T HN -0.025 nan 8.240 nan 0.000 0.449 284 V N 2.170 121.969 119.914 -0.192 0.000 2.332 284 V HA -0.222 3.898 4.120 0.000 0.000 0.248 284 V C 2.751 178.764 176.094 -0.134 0.000 1.055 284 V CA 2.127 64.307 62.300 -0.200 0.000 1.038 284 V CB -1.267 30.397 31.823 -0.264 0.000 0.651 284 V HN 0.553 nan 8.190 nan 0.000 0.450 285 T N -0.472 114.008 114.554 -0.123 0.000 2.708 285 T HA -0.208 4.142 4.350 0.000 0.000 0.266 285 T C 1.798 176.423 174.700 -0.126 0.000 1.037 285 T CA 1.674 63.711 62.100 -0.104 0.000 1.146 285 T CB -0.275 68.542 68.868 -0.085 0.000 0.865 285 T HN 0.590 nan 8.240 nan 0.000 0.435 286 E N 0.597 120.712 120.200 -0.141 0.000 2.150 286 E HA -0.008 4.343 4.350 0.000 0.000 0.193 286 E C 2.172 178.553 176.600 -0.364 0.000 0.985 286 E CA 0.611 56.836 56.400 -0.292 0.000 0.814 286 E CB -0.227 29.310 29.700 -0.271 0.000 0.752 286 E HN 0.394 nan 8.360 nan 0.000 0.466 287 L N 0.485 121.663 121.223 -0.074 0.000 2.156 287 L HA -0.130 4.210 4.340 0.000 0.000 0.208 287 L C 2.397 179.272 176.870 0.009 0.000 1.095 287 L CA 1.031 55.927 54.840 0.094 0.000 0.770 287 L CB -0.139 41.976 42.059 0.094 0.000 0.914 287 L HN 0.144 nan 8.230 nan 0.000 0.439 288 T N -1.376 113.131 114.554 -0.079 0.000 2.812 288 T HA -0.123 4.227 4.350 0.000 0.000 0.264 288 T C 1.727 176.350 174.700 -0.129 0.000 1.042 288 T CA 0.858 62.895 62.100 -0.104 0.000 1.140 288 T CB -0.075 68.747 68.868 -0.077 0.000 0.870 288 T HN 0.207 nan 8.240 nan 0.000 0.445 289 E N 1.041 121.165 120.200 -0.127 0.000 2.058 289 E HA -0.089 4.261 4.350 0.000 0.000 0.194 289 E C 1.846 178.367 176.600 -0.132 0.000 0.997 289 E CA 0.890 57.212 56.400 -0.129 0.000 0.801 289 E CB -0.629 28.981 29.700 -0.150 0.000 0.746 289 E HN 0.538 nan 8.360 nan 0.000 0.450 290 F N 1.515 121.274 119.950 -0.317 0.000 2.126 290 F HA -0.184 4.343 4.527 0.000 0.000 0.299 290 F C 2.179 177.844 175.800 -0.225 0.000 1.096 290 F CA 1.625 59.466 58.000 -0.266 0.000 1.255 290 F CB -0.431 38.390 39.000 -0.298 0.000 0.997 290 F HN -0.009 nan 8.300 nan 0.000 0.479 291 A N 0.560 123.088 122.820 -0.487 0.000 1.933 291 A HA -0.196 4.124 4.320 0.000 0.000 0.218 291 A C 2.243 179.358 177.584 -0.782 0.000 1.175 291 A CA 1.748 53.247 52.037 -0.898 0.000 0.628 291 A CB -0.706 17.681 19.000 -1.021 0.000 0.814 291 A HN 0.489 nan 8.150 nan 0.000 0.444 292 K N -0.311 119.870 120.400 -0.364 0.000 2.209 292 K HA -0.048 4.272 4.320 0.000 0.000 0.204 292 K C 1.832 178.371 176.600 -0.102 0.000 1.048 292 K CA 1.047 57.276 56.287 -0.096 0.000 0.940 292 K CB -0.239 32.237 32.500 -0.039 0.000 0.729 292 K HN 0.451 nan 8.250 nan 0.000 0.451 293 A N 0.997 123.693 122.820 -0.208 0.000 2.251 293 A HA 0.120 4.440 4.320 0.000 0.000 0.209 293 A C 0.809 178.281 177.584 -0.187 0.000 1.187 293 A CA -0.122 51.820 52.037 -0.159 0.000 0.823 293 A CB -0.151 18.772 19.000 -0.129 0.000 0.846 293 A HN 0.093 nan 8.150 nan 0.000 0.486 294 I N 1.663 122.066 120.570 -0.279 0.000 2.471 294 I HA 0.144 4.315 4.170 0.000 0.000 0.286 294 I C -2.281 173.820 176.117 -0.026 0.000 1.079 294 I CA -1.941 59.240 61.300 -0.198 0.000 1.398 294 I CB 0.996 38.839 38.000 -0.263 0.000 1.403 294 I HN 0.015 nan 8.210 nan 0.000 0.530 295 P HA 0.031 nan 4.420 nan 0.000 0.260 295 P C 0.806 178.142 177.300 0.060 0.000 1.185 295 P CA 0.772 63.889 63.100 0.029 0.000 0.763 295 P CB 0.575 32.290 31.700 0.024 0.000 0.776 296 G N 2.643 111.492 108.800 0.080 0.000 2.254 296 G HA2 -0.356 3.604 3.960 0.000 0.000 0.225 296 G HA3 -0.356 3.604 3.960 0.000 0.000 0.225 296 G C 0.849 175.812 174.900 0.106 0.000 1.003 296 G CA 0.098 45.259 45.100 0.101 0.000 0.622 296 G HN 0.488 nan 8.290 nan 0.000 0.507 297 F N 2.279 122.216 119.950 -0.021 0.000 2.163 297 F HA 0.338 4.865 4.527 0.000 0.000 0.297 297 F C 2.774 178.565 175.800 -0.016 0.000 1.094 297 F CA 2.415 60.396 58.000 -0.032 0.000 1.290 297 F CB -0.243 38.710 39.000 -0.078 0.000 1.017 297 F HN 0.322 nan 8.300 nan 0.000 0.483 298 A N 0.315 123.239 122.820 0.172 0.000 1.978 298 A HA -0.228 4.092 4.320 0.000 0.000 0.220 298 A C 1.853 179.428 177.584 -0.015 0.000 1.170 298 A CA 1.872 53.955 52.037 0.076 0.000 0.636 298 A CB -0.882 18.163 19.000 0.075 0.000 0.810 298 A HN 0.493 nan 8.150 nan 0.000 0.448 299 N N -0.111 118.584 118.700 -0.007 0.000 2.573 299 N HA 0.019 4.759 4.740 0.000 0.000 0.187 299 N C 0.260 175.738 175.510 -0.052 0.000 1.107 299 N CA 0.450 53.490 53.050 -0.018 0.000 0.918 299 N CB -0.366 38.132 38.487 0.019 0.000 0.966 299 N HN 0.494 nan 8.380 nan 0.000 0.448 300 L N 0.635 121.789 121.223 -0.115 0.000 2.399 300 L HA 0.145 4.485 4.340 0.000 0.000 0.266 300 L C 0.885 177.674 176.870 -0.136 0.000 1.114 300 L CA -0.886 53.870 54.840 -0.141 0.000 0.804 300 L CB 0.468 42.351 42.059 -0.294 0.000 1.146 300 L HN -0.018 nan 8.230 nan 0.000 0.451 301 D N 1.361 121.703 120.400 -0.096 0.000 2.629 301 D HA -0.100 4.541 4.640 0.000 0.000 0.228 301 D C 1.047 177.295 176.300 -0.087 0.000 1.127 301 D CA 0.415 54.370 54.000 -0.074 0.000 0.855 301 D CB 0.892 41.660 40.800 -0.053 0.000 1.180 301 D HN 0.400 nan 8.370 nan 0.000 0.484 302 L N 3.628 124.817 121.223 -0.057 0.000 2.079 302 L HA -0.219 4.121 4.340 0.000 0.000 0.210 302 L C 2.217 179.068 176.870 -0.033 0.000 1.081 302 L CA 0.851 55.665 54.840 -0.043 0.000 0.752 302 L CB -0.540 41.506 42.059 -0.022 0.000 0.896 302 L HN 0.445 nan 8.230 nan 0.000 0.433 303 N N 0.044 118.729 118.700 -0.025 0.000 2.188 303 N HA -0.165 4.575 4.740 0.000 0.000 0.184 303 N C 1.464 176.967 175.510 -0.012 0.000 1.018 303 N CA 1.377 54.422 53.050 -0.008 0.000 0.858 303 N CB -0.249 38.237 38.487 -0.001 0.000 0.989 303 N HN 0.330 nan 8.380 nan 0.000 0.426 304 D N 1.195 121.567 120.400 -0.046 0.000 2.144 304 D HA -0.113 4.527 4.640 0.000 0.000 0.199 304 D C 1.941 178.172 176.300 -0.115 0.000 0.984 304 D CA 0.795 54.753 54.000 -0.070 0.000 0.834 304 D CB -0.197 40.540 40.800 -0.104 0.000 0.955 304 D HN 0.374 nan 8.370 nan 0.000 0.465 305 Q N -0.034 119.659 119.800 -0.179 0.000 2.135 305 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 305 Q C 2.315 178.393 176.000 0.130 0.000 0.981 305 Q CA 1.439 57.135 55.803 -0.180 0.000 0.856 305 Q CB 0.010 28.681 28.738 -0.110 0.000 0.902 305 Q HN 0.378 nan 8.270 nan 0.000 0.425 306 V N -2.580 117.378 119.914 0.073 0.000 3.052 306 V HA -0.028 4.092 4.120 0.000 0.000 0.254 306 V C 1.725 177.874 176.094 0.092 0.000 1.100 306 V CA 1.441 63.791 62.300 0.083 0.000 1.112 306 V CB -0.225 31.625 31.823 0.044 0.000 0.738 306 V HN 0.172 nan 8.190 nan 0.000 0.469 307 T N 1.357 115.978 114.554 0.110 0.000 2.851 307 T HA 0.109 4.459 4.350 0.000 0.000 0.262 307 T C 1.896 176.758 174.700 0.270 0.000 1.043 307 T CA 1.794 64.011 62.100 0.196 0.000 1.140 307 T CB -0.326 68.641 68.868 0.163 0.000 0.872 307 T HN 0.426 nan 8.240 nan 0.000 0.446 308 L N 0.411 121.750 121.223 0.193 0.000 2.083 308 L HA 0.002 4.343 4.340 0.000 0.000 0.209 308 L C 2.487 179.483 176.870 0.211 0.000 1.083 308 L CA 0.994 55.962 54.840 0.214 0.000 0.752 308 L CB -0.550 41.658 42.059 0.248 0.000 0.899 308 L HN 0.233 nan 8.230 nan 0.000 0.433 309 L N -0.350 120.988 121.223 0.192 0.000 2.072 309 L HA -0.216 4.124 4.340 0.000 0.000 0.205 309 L C 2.718 179.585 176.870 -0.004 0.000 1.079 309 L CA 1.196 56.087 54.840 0.085 0.000 0.752 309 L CB -0.359 41.748 42.059 0.080 0.000 0.906 309 L HN 0.248 nan 8.230 nan 0.000 0.436 310 K N -0.259 120.131 120.400 -0.017 0.000 2.020 310 K HA -0.243 4.077 4.320 0.000 0.000 0.212 310 K C 2.012 178.458 176.600 -0.258 0.000 1.050 310 K CA 2.057 58.228 56.287 -0.192 0.000 0.929 310 K CB -0.192 32.135 32.500 -0.289 0.000 0.714 310 K HN 0.210 nan 8.250 nan 0.000 0.443 311 Y N -1.093 119.200 120.300 -0.011 0.000 2.490 311 Y HA 0.109 4.659 4.550 0.000 0.000 0.285 311 Y C 2.250 178.140 175.900 -0.016 0.000 1.117 311 Y CA 0.713 58.812 58.100 -0.002 0.000 1.262 311 Y CB 0.034 38.501 38.460 0.010 0.000 1.043 311 Y HN 0.195 nan 8.280 nan 0.000 0.553 312 G N -0.118 108.744 108.800 0.103 0.000 2.453 312 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 312 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 312 G C 1.708 176.565 174.900 -0.072 0.000 1.147 312 G CA 0.994 46.107 45.100 0.022 0.000 0.802 312 G HN 0.311 nan 8.290 nan 0.000 0.535 313 V N -1.737 118.092 119.914 -0.142 0.000 2.332 313 V HA -0.212 3.908 4.120 0.000 0.000 0.248 313 V C 2.339 178.180 176.094 -0.421 0.000 1.055 313 V CA 1.572 63.701 62.300 -0.285 0.000 1.038 313 V CB -1.170 30.427 31.823 -0.376 0.000 0.651 313 V HN 0.366 nan 8.190 nan 0.000 0.450 314 Y N 1.093 121.196 120.300 -0.327 0.000 2.263 314 Y HA -0.035 4.516 4.550 0.001 0.000 0.292 314 Y C 2.819 178.449 175.900 -0.450 0.000 1.130 314 Y CA 1.742 59.535 58.100 -0.513 0.000 1.179 314 Y CB -0.150 38.094 38.460 -0.360 0.000 0.998 314 Y HN 0.279 nan 8.280 nan 0.000 0.532 315 E N -0.119 120.039 120.200 -0.070 0.000 2.118 315 E HA -0.244 4.106 4.350 0.000 0.000 0.195 315 E C 2.290 178.789 176.600 -0.169 0.000 0.992 315 E CA 0.999 57.355 56.400 -0.074 0.000 0.804 315 E CB -0.178 29.493 29.700 -0.048 0.000 0.741 315 E HN 0.492 nan 8.360 nan 0.000 0.458 316 A N 0.830 123.526 122.820 -0.208 0.000 1.898 316 A HA -0.075 4.245 4.320 0.000 0.000 0.214 316 A C 2.113 179.527 177.584 -0.285 0.000 1.183 316 A CA 0.554 52.465 52.037 -0.210 0.000 0.622 316 A CB -0.375 18.533 19.000 -0.154 0.000 0.824 316 A HN 0.097 nan 8.150 nan 0.000 0.444 317 I N -1.106 119.214 120.570 -0.417 0.000 2.118 317 I HA -0.293 3.878 4.170 0.000 0.000 0.241 317 I C 2.186 178.046 176.117 -0.427 0.000 1.070 317 I CA 1.583 62.579 61.300 -0.506 0.000 1.327 317 I CB -0.392 37.168 38.000 -0.734 0.000 1.034 317 I HN 0.321 nan 8.210 nan 0.000 0.405 318 F N 0.691 120.492 119.950 -0.247 0.000 2.234 318 F HA -0.092 4.435 4.527 0.002 0.000 0.299 318 F C 2.555 178.142 175.800 -0.355 0.000 1.087 318 F CA 0.837 58.641 58.000 -0.327 0.000 1.340 318 F CB -1.391 37.349 39.000 -0.435 0.000 1.031 318 F HN 0.000 nan 8.300 nan 0.000 0.500 319 A N -0.009 122.691 122.820 -0.200 0.000 1.908 319 A HA -0.212 4.108 4.320 0.000 0.000 0.218 319 A C 2.292 179.772 177.584 -0.173 0.000 1.181 319 A CA 1.895 53.789 52.037 -0.239 0.000 0.627 319 A CB -0.729 18.246 19.000 -0.042 0.000 0.818 319 A HN 0.355 nan 8.150 nan 0.000 0.445 320 M N -1.612 117.904 119.600 -0.140 0.000 2.334 320 M HA 0.026 4.506 4.480 0.000 0.000 0.266 320 M C 2.012 178.255 176.300 -0.095 0.000 1.082 320 M CA 0.648 55.873 55.300 -0.125 0.000 1.141 320 M CB -0.234 32.199 32.600 -0.279 0.000 1.380 320 M HN 0.391 nan 8.290 nan 0.000 0.440 321 L N 0.325 121.485 121.223 -0.104 0.000 2.189 321 L HA -0.189 4.151 4.340 0.000 0.000 0.214 321 L C 2.320 179.167 176.870 -0.038 0.000 1.097 321 L CA 1.652 56.449 54.840 -0.072 0.000 0.764 321 L CB -0.493 41.546 42.059 -0.034 0.000 0.900 321 L HN 0.189 nan 8.230 nan 0.000 0.436 322 S N -1.458 114.248 115.700 0.009 0.000 2.382 322 S HA -0.167 4.303 4.470 0.000 0.000 0.228 322 S C 2.025 176.686 174.600 0.102 0.000 1.027 322 S CA 1.279 59.529 58.200 0.083 0.000 0.991 322 S CB -0.316 63.002 63.200 0.197 0.000 0.823 322 S HN 0.542 nan 8.310 nan 0.000 0.469 323 S N 1.330 117.088 115.700 0.096 0.000 2.387 323 S HA -0.112 4.358 4.470 0.000 0.000 0.230 323 S C 1.904 176.548 174.600 0.075 0.000 1.035 323 S CA 1.493 59.749 58.200 0.093 0.000 1.014 323 S CB -0.424 62.824 63.200 0.080 0.000 0.836 323 S HN 0.629 nan 8.310 nan 0.000 0.466 324 V N -1.823 118.118 119.914 0.045 0.000 3.596 324 V HA 0.409 4.529 4.120 0.000 0.000 0.289 324 V C 0.162 176.303 176.094 0.079 0.000 1.336 324 V CA -0.046 62.288 62.300 0.058 0.000 1.137 324 V CB -0.721 31.115 31.823 0.021 0.000 0.966 324 V HN 0.277 nan 8.190 nan 0.000 0.428 325 M N 2.966 122.603 119.600 0.062 0.000 2.436 325 M HA 0.543 5.024 4.480 0.000 0.000 0.331 325 M C -0.308 176.099 176.300 0.178 0.000 1.135 325 M CA -0.370 54.980 55.300 0.083 0.000 0.987 325 M CB 1.958 34.498 32.600 -0.100 0.000 1.687 325 M HN 0.523 nan 8.290 nan 0.000 0.445 326 N N 1.453 120.321 118.700 0.280 0.000 3.100 326 N HA 0.389 5.130 4.740 0.000 0.000 0.344 326 N C -0.026 175.675 175.510 0.318 0.000 1.413 326 N CA -0.951 52.253 53.050 0.256 0.000 0.752 326 N CB 0.311 38.928 38.487 0.217 0.000 1.519 326 N HN 0.551 nan 8.380 nan 0.000 0.620 327 K N -1.430 119.101 120.400 0.218 0.000 2.442 327 K HA -0.007 4.313 4.320 0.000 0.000 0.198 327 K C -0.380 176.272 176.600 0.087 0.000 1.042 327 K CA 1.159 57.542 56.287 0.159 0.000 0.958 327 K CB -0.063 32.493 32.500 0.093 0.000 0.766 327 K HN 0.426 nan 8.250 nan 0.000 0.474 328 D N 0.685 121.182 120.400 0.162 0.000 2.431 328 D HA 0.109 4.749 4.640 0.000 0.000 0.235 328 D C 1.049 177.396 176.300 0.077 0.000 0.980 328 D CA 1.105 55.183 54.000 0.130 0.000 0.912 328 D CB 0.795 41.742 40.800 0.246 0.000 1.056 328 D HN 0.380 nan 8.370 nan 0.000 0.494 329 G N 0.220 109.145 108.800 0.208 0.000 2.570 329 G HA2 0.532 4.492 3.960 0.000 0.000 0.310 329 G HA3 0.532 4.492 3.960 0.000 0.000 0.310 329 G C -1.536 173.375 174.900 0.019 0.000 1.266 329 G CA -0.531 44.516 45.100 -0.089 0.000 0.825 329 G HN 0.047 nan 8.290 nan 0.000 0.483 330 M N -0.203 119.216 119.600 -0.302 0.000 2.518 330 M HA 0.711 5.191 4.480 0.000 0.000 0.300 330 M C -1.128 175.137 176.300 -0.059 0.000 1.175 330 M CA -0.874 54.379 55.300 -0.078 0.000 0.890 330 M CB 2.171 34.724 32.600 -0.079 0.000 1.710 330 M HN 0.343 nan 8.290 nan 0.000 0.453 331 L N 3.306 124.621 121.223 0.154 0.000 2.453 331 L HA 0.465 4.805 4.340 0.000 0.000 0.272 331 L C 0.123 177.036 176.870 0.072 0.000 1.182 331 L CA -0.431 54.525 54.840 0.193 0.000 0.858 331 L CB 0.749 42.914 42.059 0.177 0.000 1.120 331 L HN 0.726 nan 8.230 nan 0.000 0.474 332 V N 0.364 120.331 119.914 0.088 0.000 3.119 332 V HA 0.807 4.927 4.120 0.000 0.000 0.311 332 V C 0.398 176.518 176.094 0.043 0.000 1.259 332 V CA -0.776 61.541 62.300 0.028 0.000 1.067 332 V CB 1.278 33.126 31.823 0.043 0.000 1.123 332 V HN 0.928 nan 8.190 nan 0.000 0.463 333 A N -0.144 122.667 122.820 -0.016 0.000 2.154 333 A HA -0.195 4.126 4.320 0.000 0.000 0.274 333 A C 0.420 178.124 177.584 0.199 0.000 1.373 333 A CA 1.417 53.498 52.037 0.072 0.000 0.751 333 A CB -2.529 16.602 19.000 0.218 0.000 1.149 333 A HN 2.218 nan 8.150 nan 0.000 0.337 334 Y N -3.034 117.296 120.300 0.050 0.000 4.538 334 Y HA -0.223 4.327 4.550 0.001 0.000 0.225 334 Y C 2.109 178.040 175.900 0.053 0.000 1.074 334 Y CA 1.948 60.071 58.100 0.040 0.000 1.942 334 Y CB -1.616 36.861 38.460 0.030 0.000 1.618 334 Y HN 2.385 nan 8.280 nan 0.000 0.642 335 G N -1.276 107.613 108.800 0.148 0.000 2.307 335 G HA2 -0.318 3.643 3.960 0.000 0.000 0.210 335 G HA3 -0.318 3.643 3.960 0.000 0.000 0.210 335 G C 0.744 175.742 174.900 0.164 0.000 1.005 335 G CA 0.188 45.372 45.100 0.141 0.000 0.634 335 G HN 0.509 nan 8.290 nan 0.000 0.496 336 N N 1.019 119.829 118.700 0.184 0.000 2.512 336 N HA 0.343 5.083 4.740 0.000 0.000 0.183 336 N C 1.226 176.875 175.510 0.231 0.000 1.073 336 N CA 0.579 53.740 53.050 0.184 0.000 0.911 336 N CB 0.216 38.803 38.487 0.166 0.000 0.964 336 N HN 0.654 nan 8.380 nan 0.000 0.447 337 G N -0.313 108.633 108.800 0.243 0.000 2.537 337 G HA2 0.627 4.588 3.960 0.000 0.000 0.323 337 G HA3 0.627 4.588 3.960 0.000 0.000 0.323 337 G C -1.642 173.458 174.900 0.332 0.000 1.207 337 G CA -0.394 44.883 45.100 0.294 0.000 0.976 337 G HN 0.089 nan 8.290 nan 0.000 0.487 338 F N 0.027 120.051 119.950 0.123 0.000 2.623 338 F HA 0.602 5.129 4.527 0.000 0.000 0.323 338 F C -1.397 174.466 175.800 0.104 0.000 1.158 338 F CA -0.952 57.106 58.000 0.096 0.000 1.030 338 F CB 1.670 40.709 39.000 0.064 0.000 1.280 338 F HN 0.410 nan 8.300 nan 0.000 0.474 339 I N 5.496 125.804 120.570 -0.437 0.000 2.466 339 I HA 0.364 4.534 4.170 0.000 0.000 0.289 339 I C -0.371 175.575 176.117 -0.285 0.000 1.026 339 I CA -0.483 60.718 61.300 -0.166 0.000 1.078 339 I CB 1.914 39.933 38.000 0.032 0.000 1.249 339 I HN 0.760 nan 8.210 nan 0.000 0.429 340 T N 3.643 118.179 114.554 -0.029 0.000 2.870 340 T HA 0.174 4.525 4.350 0.000 0.000 0.300 340 T C 1.185 175.865 174.700 -0.033 0.000 0.989 340 T CA -0.306 61.786 62.100 -0.013 0.000 1.139 340 T CB 1.236 70.177 68.868 0.123 0.000 0.920 340 T HN 0.808 nan 8.240 nan 0.000 0.537 341 R N 2.087 122.457 120.500 -0.216 0.000 2.080 341 R HA -0.198 4.142 4.340 0.000 0.000 0.236 341 R C 2.190 178.343 176.300 -0.244 0.000 1.137 341 R CA 2.081 57.882 56.100 -0.499 0.000 0.943 341 R CB -0.505 29.156 30.300 -1.065 0.000 0.846 341 R HN 0.981 nan 8.270 nan 0.000 0.431 342 E N -0.448 119.668 120.200 -0.141 0.000 2.119 342 E HA -0.311 4.039 4.350 0.000 0.000 0.221 342 E C 1.714 178.360 176.600 0.076 0.000 1.062 342 E CA 2.293 58.680 56.400 -0.021 0.000 0.894 342 E CB -0.433 29.281 29.700 0.024 0.000 0.785 342 E HN 0.404 nan 8.360 nan 0.000 0.472 343 F N 1.099 121.029 119.950 -0.033 0.000 2.120 343 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 343 F C 1.976 177.778 175.800 0.003 0.000 1.095 343 F CA 1.496 59.495 58.000 -0.002 0.000 1.249 343 F CB -0.453 38.559 39.000 0.019 0.000 0.995 343 F HN 0.064 nan 8.300 nan 0.000 0.480 344 L N -0.187 120.916 121.223 -0.199 0.000 2.201 344 L HA -0.181 4.159 4.340 0.000 0.000 0.212 344 L C 2.423 179.219 176.870 -0.124 0.000 1.105 344 L CA 1.198 55.891 54.840 -0.245 0.000 0.775 344 L CB -0.651 41.354 42.059 -0.090 0.000 0.913 344 L HN 0.053 nan 8.230 nan 0.000 0.440 345 K N 0.022 120.375 120.400 -0.079 0.000 2.103 345 K HA -0.063 4.257 4.320 0.000 0.000 0.204 345 K C 1.910 178.503 176.600 -0.012 0.000 1.052 345 K CA 1.425 57.688 56.287 -0.039 0.000 0.945 345 K CB -0.091 32.384 32.500 -0.043 0.000 0.722 345 K HN 0.294 nan 8.250 nan 0.000 0.443 346 S N 1.007 116.715 115.700 0.014 0.000 2.906 346 S HA 0.124 4.594 4.470 0.000 0.000 0.234 346 S C 0.556 175.181 174.600 0.043 0.000 0.973 346 S CA -0.315 57.922 58.200 0.061 0.000 1.036 346 S CB -0.655 62.632 63.200 0.145 0.000 0.798 346 S HN 0.045 nan 8.310 nan 0.000 0.498 347 L N 0.895 122.102 121.223 -0.027 0.000 2.397 347 L HA 0.616 4.956 4.340 0.000 0.000 0.266 347 L C 0.809 177.678 176.870 -0.002 0.000 1.040 347 L CA -1.552 53.265 54.840 -0.039 0.000 0.800 347 L CB 0.786 42.789 42.059 -0.093 0.000 1.324 347 L HN 0.272 nan 8.230 nan 0.000 0.469 348 R N -0.022 120.472 120.500 -0.009 0.000 2.549 348 R HA 0.431 4.771 4.340 0.000 0.000 0.259 348 R C -0.713 175.636 176.300 0.082 0.000 1.095 348 R CA -0.918 55.191 56.100 0.016 0.000 1.148 348 R CB 0.641 30.929 30.300 -0.021 0.000 1.181 348 R HN 0.323 nan 8.270 nan 0.000 0.571 349 K N 0.573 121.015 120.400 0.069 0.000 2.355 349 K HA 0.089 4.410 4.320 0.000 0.000 0.270 349 K C -1.809 174.888 176.600 0.160 0.000 1.003 349 K CA -1.364 54.975 56.287 0.086 0.000 0.957 349 K CB 0.778 33.302 32.500 0.040 0.000 0.939 349 K HN 0.505 nan 8.250 nan 0.000 0.482 350 P HA 0.094 nan 4.420 nan 0.000 0.261 350 P C 0.352 177.671 177.300 0.032 0.000 1.352 350 P CA 0.047 63.169 63.100 0.036 0.000 0.891 350 P CB 0.102 31.768 31.700 -0.057 0.000 1.383 351 F N 0.892 120.816 119.950 -0.043 0.000 2.202 351 F HA -0.181 4.346 4.527 -0.001 0.000 0.301 351 F C 2.266 178.062 175.800 -0.008 0.000 1.082 351 F CA 1.341 59.330 58.000 -0.018 0.000 1.313 351 F CB -1.127 37.852 39.000 -0.035 0.000 1.024 351 F HN 0.146 nan 8.300 nan 0.000 0.495 352 C N -2.088 117.303 119.300 0.150 0.000 2.618 352 C HA 0.157 4.617 4.460 0.000 0.000 0.264 352 C C 1.681 176.698 174.990 0.044 0.000 1.334 352 C CA -0.374 58.684 59.018 0.067 0.000 1.731 352 C CB -1.035 26.724 27.740 0.032 0.000 1.852 352 C HN 0.194 nan 8.230 nan 0.000 0.566 353 D N 1.397 121.817 120.400 0.034 0.000 2.349 353 D HA 0.168 4.808 4.640 0.000 0.000 0.215 353 D C 1.810 178.114 176.300 0.007 0.000 1.016 353 D CA 0.465 54.471 54.000 0.011 0.000 0.870 353 D CB -0.102 40.693 40.800 -0.009 0.000 0.917 353 D HN 0.552 nan 8.370 nan 0.000 0.524 354 I N -0.050 120.532 120.570 0.020 0.000 2.141 354 I HA -0.177 3.994 4.170 0.000 0.000 0.236 354 I C 2.006 178.163 176.117 0.067 0.000 1.071 354 I CA 0.801 62.123 61.300 0.035 0.000 1.345 354 I CB -0.061 37.976 38.000 0.061 0.000 1.066 354 I HN -0.043 nan 8.210 nan 0.000 0.406 355 M N -0.165 119.492 119.600 0.096 0.000 2.476 355 M HA -0.041 4.439 4.480 0.000 0.000 0.262 355 M C 2.027 178.475 176.300 0.246 0.000 1.111 355 M CA 1.051 56.433 55.300 0.137 0.000 1.127 355 M CB -0.959 31.759 32.600 0.197 0.000 1.376 355 M HN 0.105 nan 8.290 nan 0.000 0.465 356 E N 1.209 121.527 120.200 0.196 0.000 2.023 356 E HA -0.141 4.210 4.350 0.000 0.000 0.196 356 E C -0.929 175.779 176.600 0.180 0.000 1.003 356 E CA 1.932 58.455 56.400 0.204 0.000 0.809 356 E CB -1.383 28.363 29.700 0.076 0.000 0.755 356 E HN 0.183 nan 8.360 nan 0.000 0.449 357 P HA -0.146 nan 4.420 nan 0.000 0.217 357 P C 0.606 177.913 177.300 0.011 0.000 1.148 357 P CA 1.809 64.926 63.100 0.029 0.000 0.828 357 P CB 0.032 31.713 31.700 -0.033 0.000 0.783 358 K N -1.963 118.394 120.400 -0.073 0.000 2.217 358 K HA 0.000 4.321 4.320 0.000 0.000 0.202 358 K C 1.652 178.232 176.600 -0.034 0.000 1.051 358 K CA 1.008 57.202 56.287 -0.155 0.000 0.952 358 K CB -0.894 31.395 32.500 -0.352 0.000 0.736 358 K HN 0.134 nan 8.250 nan 0.000 0.453 359 F N 1.426 121.391 119.950 0.025 0.000 2.206 359 F HA -0.139 4.389 4.527 0.001 0.000 0.298 359 F C 1.708 177.548 175.800 0.066 0.000 1.090 359 F CA 1.185 59.214 58.000 0.049 0.000 1.323 359 F CB -0.181 38.834 39.000 0.026 0.000 1.028 359 F HN 0.017 nan 8.300 nan 0.000 0.492 360 D N -0.047 120.496 120.400 0.240 0.000 2.087 360 D HA -0.249 4.392 4.640 0.000 0.000 0.192 360 D C 2.097 178.484 176.300 0.145 0.000 0.993 360 D CA 1.404 55.499 54.000 0.158 0.000 0.828 360 D CB -0.969 39.904 40.800 0.121 0.000 0.968 360 D HN 0.196 nan 8.370 nan 0.000 0.448 361 F N 1.660 121.627 119.950 0.029 0.000 2.063 361 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 361 F C 2.250 178.097 175.800 0.078 0.000 1.109 361 F CA 2.271 60.288 58.000 0.028 0.000 1.212 361 F CB -0.368 38.604 39.000 -0.047 0.000 0.973 361 F HN -0.033 nan 8.300 nan 0.000 0.480 362 A N 0.103 123.030 122.820 0.179 0.000 1.933 362 A HA -0.182 4.138 4.320 0.000 0.000 0.218 362 A C 2.161 179.796 177.584 0.085 0.000 1.175 362 A CA 1.807 53.926 52.037 0.137 0.000 0.628 362 A CB -0.620 18.439 19.000 0.097 0.000 0.814 362 A HN 0.454 nan 8.150 nan 0.000 0.444 363 M N -0.258 119.390 119.600 0.080 0.000 2.132 363 M HA -0.076 4.404 4.480 0.000 0.000 0.263 363 M C 1.926 178.225 176.300 -0.001 0.000 1.065 363 M CA 1.524 56.864 55.300 0.067 0.000 1.122 363 M CB -1.163 31.493 32.600 0.093 0.000 1.365 363 M HN 0.393 nan 8.290 nan 0.000 0.411 364 K N -0.950 119.419 120.400 -0.052 0.000 2.097 364 K HA -0.139 4.181 4.320 0.000 0.000 0.205 364 K C 1.941 178.441 176.600 -0.167 0.000 1.050 364 K CA 1.165 57.386 56.287 -0.110 0.000 0.938 364 K CB -0.272 32.147 32.500 -0.135 0.000 0.718 364 K HN 0.123 nan 8.250 nan 0.000 0.442 365 F N 2.386 122.095 119.950 -0.402 0.000 2.163 365 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 365 F C 1.692 177.365 175.800 -0.212 0.000 1.094 365 F CA 1.269 59.021 58.000 -0.413 0.000 1.290 365 F CB -0.039 38.604 39.000 -0.594 0.000 1.017 365 F HN 0.004 nan 8.300 nan 0.000 0.483 366 N N 0.618 119.318 118.700 0.000 0.000 2.381 366 N HA -0.070 4.670 4.740 0.000 0.000 0.182 366 N C 1.826 177.274 175.510 -0.104 0.000 1.025 366 N CA 1.034 54.069 53.050 -0.025 0.000 0.888 366 N CB -0.606 37.921 38.487 0.066 0.000 0.965 366 N HN 0.366 nan 8.380 nan 0.000 0.438 367 A N 0.494 123.245 122.820 -0.115 0.000 2.125 367 A HA -0.005 4.315 4.320 0.000 0.000 0.219 367 A C 2.015 179.503 177.584 -0.160 0.000 1.156 367 A CA 0.602 52.574 52.037 -0.108 0.000 0.671 367 A CB -0.519 18.431 19.000 -0.084 0.000 0.794 367 A HN 0.241 nan 8.150 nan 0.000 0.459 368 L N -0.886 120.169 121.223 -0.280 0.000 2.551 368 L HA -0.031 4.309 4.340 0.000 0.000 0.228 368 L C 0.213 176.918 176.870 -0.275 0.000 1.153 368 L CA 0.385 55.023 54.840 -0.338 0.000 0.851 368 L CB -0.594 41.127 42.059 -0.563 0.000 0.959 368 L HN 0.466 nan 8.230 nan 0.000 0.451 369 E N 0.842 120.928 120.200 -0.190 0.000 2.269 369 E HA -0.219 4.132 4.350 0.000 0.000 0.223 369 E C -0.257 176.323 176.600 -0.032 0.000 1.244 369 E CA 0.058 56.415 56.400 -0.072 0.000 0.713 369 E CB -1.381 28.315 29.700 -0.007 0.000 1.178 369 E HN 0.449 nan 8.360 nan 0.000 0.370 370 L N 0.971 122.106 121.223 -0.147 0.000 2.421 370 L HA 0.340 4.680 4.340 0.000 0.000 0.263 370 L C 0.821 177.699 176.870 0.014 0.000 1.122 370 L CA -0.338 54.434 54.840 -0.114 0.000 0.804 370 L CB 0.560 42.453 42.059 -0.277 0.000 1.150 370 L HN 0.177 nan 8.230 nan 0.000 0.457 371 D N -1.666 118.772 120.400 0.063 0.000 2.497 371 D HA 0.166 4.806 4.640 0.000 0.000 0.243 371 D C 0.176 176.500 176.300 0.040 0.000 1.039 371 D CA -0.640 53.401 54.000 0.067 0.000 1.052 371 D CB 0.769 41.610 40.800 0.069 0.000 1.344 371 D HN 0.329 nan 8.370 nan 0.000 0.553 372 D N -0.328 120.128 120.400 0.093 0.000 2.158 372 D HA -0.207 4.433 4.640 0.000 0.000 0.197 372 D C 1.938 178.221 176.300 -0.028 0.000 0.995 372 D CA 2.104 56.166 54.000 0.103 0.000 0.846 372 D CB -0.303 40.756 40.800 0.431 0.000 0.941 372 D HN 0.512 nan 8.370 nan 0.000 0.456 373 S N 1.214 116.814 115.700 -0.167 0.000 2.370 373 S HA -0.192 4.278 4.470 0.000 0.000 0.226 373 S C 1.504 175.892 174.600 -0.353 0.000 1.033 373 S CA 1.298 59.212 58.200 -0.477 0.000 1.011 373 S CB -0.187 62.724 63.200 -0.481 0.000 0.852 373 S HN 0.126 nan 8.310 nan 0.000 0.457 374 D N 1.850 122.151 120.400 -0.165 0.000 2.103 374 D HA 0.073 4.714 4.640 0.000 0.000 0.199 374 D C 2.123 178.384 176.300 -0.067 0.000 0.978 374 D CA 1.162 55.095 54.000 -0.112 0.000 0.829 374 D CB -0.452 40.335 40.800 -0.023 0.000 0.981 374 D HN 0.454 nan 8.370 nan 0.000 0.464 375 I N 1.939 122.459 120.570 -0.083 0.000 2.163 375 I HA -0.293 3.877 4.170 0.000 0.000 0.243 375 I C 2.641 178.658 176.117 -0.167 0.000 1.085 375 I CA 1.238 62.523 61.300 -0.025 0.000 1.347 375 I CB -0.418 37.554 38.000 -0.046 0.000 1.044 375 I HN -0.010 nan 8.210 nan 0.000 0.408 376 S N 1.835 117.215 115.700 -0.532 0.000 2.368 376 S HA -0.242 4.228 4.470 0.000 0.000 0.226 376 S C 1.962 176.602 174.600 0.067 0.000 1.044 376 S CA 1.479 59.441 58.200 -0.396 0.000 1.062 376 S CB -1.168 61.896 63.200 -0.226 0.000 0.931 376 S HN 0.419 nan 8.310 nan 0.000 0.440 377 L N -0.403 120.836 121.223 0.027 0.000 2.056 377 L HA 0.040 4.380 4.340 0.000 0.000 0.207 377 L C 2.552 179.533 176.870 0.185 0.000 1.078 377 L CA 1.532 56.424 54.840 0.088 0.000 0.749 377 L CB -0.697 41.349 42.059 -0.021 0.000 0.901 377 L HN 0.236 nan 8.230 nan 0.000 0.433 378 F N 0.562 120.543 119.950 0.051 0.000 2.095 378 F HA -0.213 4.314 4.527 0.000 0.000 0.298 378 F C 2.290 178.162 175.800 0.121 0.000 1.104 378 F CA 1.508 59.572 58.000 0.107 0.000 1.232 378 F CB -0.358 38.720 39.000 0.130 0.000 0.987 378 F HN -0.259 nan 8.300 nan 0.000 0.475 379 V N 0.458 120.428 119.914 0.093 0.000 2.295 379 V HA -0.321 3.800 4.120 0.000 0.000 0.246 379 V C 2.764 178.930 176.094 0.119 0.000 1.049 379 V CA 1.832 64.149 62.300 0.028 0.000 1.024 379 V CB -1.582 30.293 31.823 0.086 0.000 0.648 379 V HN 0.485 nan 8.190 nan 0.000 0.447 380 A N 0.023 122.994 122.820 0.252 0.000 1.908 380 A HA -0.193 4.127 4.320 0.000 0.000 0.218 380 A C 2.394 180.009 177.584 0.051 0.000 1.181 380 A CA 2.283 54.412 52.037 0.153 0.000 0.627 380 A CB -0.807 18.272 19.000 0.130 0.000 0.818 380 A HN 0.612 nan 8.150 nan 0.000 0.445 381 A N -0.606 122.232 122.820 0.030 0.000 2.015 381 A HA 0.005 4.326 4.320 0.000 0.000 0.219 381 A C 2.087 179.635 177.584 -0.060 0.000 1.163 381 A CA 1.347 53.389 52.037 0.008 0.000 0.646 381 A CB -0.502 18.534 19.000 0.060 0.000 0.806 381 A HN 0.514 nan 8.150 nan 0.000 0.448 382 I N -0.428 120.048 120.570 -0.157 0.000 2.193 382 I HA -0.223 3.947 4.170 0.000 0.000 0.240 382 I C 2.253 178.343 176.117 -0.044 0.000 1.084 382 I CA 1.248 62.449 61.300 -0.164 0.000 1.365 382 I CB -0.239 37.598 38.000 -0.271 0.000 1.064 382 I HN 0.291 nan 8.210 nan 0.000 0.410 383 I N 0.151 120.718 120.570 -0.005 0.000 2.226 383 I HA -0.281 3.889 4.170 0.000 0.000 0.245 383 I C 1.176 177.352 176.117 0.098 0.000 1.100 383 I CA 0.828 62.154 61.300 0.043 0.000 1.374 383 I CB -0.364 37.636 38.000 0.001 0.000 1.057 383 I HN 0.278 nan 8.210 nan 0.000 0.413 384 C N 1.665 121.012 119.300 0.078 0.000 3.057 384 C HA 0.238 4.698 4.460 0.000 0.000 0.563 384 C C 0.716 175.731 174.990 0.043 0.000 1.129 384 C CA -1.131 57.942 59.018 0.091 0.000 1.284 384 C CB -1.753 26.034 27.740 0.078 0.000 1.532 384 C HN 0.491 nan 8.230 nan 0.000 0.631 385 C N 1.241 120.564 119.300 0.038 0.000 2.264 385 C HA 0.584 5.045 4.460 0.000 0.000 0.324 385 C C 1.722 176.707 174.990 -0.008 0.000 1.267 385 C CA -0.118 58.906 59.018 0.011 0.000 1.618 385 C CB -0.295 27.448 27.740 0.004 0.000 2.278 385 C HN 0.910 nan 8.230 nan 0.000 0.499 386 G N 3.347 112.139 108.800 -0.013 0.000 2.776 386 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 386 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 386 G C 0.906 175.784 174.900 -0.038 0.000 1.145 386 G CA 0.885 45.970 45.100 -0.025 0.000 0.791 386 G HN 0.763 nan 8.290 nan 0.000 0.530 387 D N -0.214 120.158 120.400 -0.046 0.000 2.240 387 D HA 0.064 4.704 4.640 0.000 0.000 0.206 387 D C 1.120 177.347 176.300 -0.122 0.000 0.963 387 D CA -0.183 53.779 54.000 -0.064 0.000 0.863 387 D CB 0.197 40.968 40.800 -0.048 0.000 0.973 387 D HN 0.198 nan 8.370 nan 0.000 0.501 388 R N 1.889 122.290 120.500 -0.165 0.000 2.522 388 R HA 0.194 4.534 4.340 0.000 0.000 0.284 388 R C -2.265 173.832 176.300 -0.339 0.000 1.032 388 R CA -1.564 54.322 56.100 -0.357 0.000 1.049 388 R CB -0.850 29.244 30.300 -0.342 0.000 0.956 388 R HN 0.306 nan 8.270 nan 0.000 0.422 389 P HA -0.097 nan 4.420 nan 0.000 0.271 389 P C 0.528 177.746 177.300 -0.136 0.000 1.233 389 P CA 0.271 63.228 63.100 -0.238 0.000 0.795 389 P CB 0.263 31.832 31.700 -0.220 0.000 0.936 390 G N -0.190 108.580 108.800 -0.051 0.000 2.361 390 G HA2 -0.258 3.702 3.960 0.000 0.000 0.294 390 G HA3 -0.258 3.702 3.960 0.000 0.000 0.294 390 G C 0.097 174.994 174.900 -0.006 0.000 1.004 390 G CA 0.036 45.133 45.100 -0.006 0.000 0.870 390 G HN 0.429 nan 8.290 nan 0.000 0.510 391 L N -0.991 120.214 121.223 -0.029 0.000 2.395 391 L HA 0.374 4.715 4.340 0.000 0.000 0.269 391 L C 1.837 178.698 176.870 -0.015 0.000 1.133 391 L CA -0.657 54.169 54.840 -0.022 0.000 0.812 391 L CB 1.134 43.172 42.059 -0.036 0.000 1.125 391 L HN 0.091 nan 8.230 nan 0.000 0.452 392 L N 1.565 122.781 121.223 -0.013 0.000 2.425 392 L HA 0.141 4.481 4.340 0.000 0.000 0.215 392 L C 0.804 177.669 176.870 -0.007 0.000 1.065 392 L CA 0.373 55.207 54.840 -0.010 0.000 0.842 392 L CB 0.027 42.078 42.059 -0.012 0.000 1.033 392 L HN 0.580 nan 8.230 nan 0.000 0.474 393 N N 0.070 118.768 118.700 -0.003 0.000 2.918 393 N HA 0.083 4.823 4.740 0.000 0.000 0.270 393 N C 0.580 176.105 175.510 0.026 0.000 1.536 393 N CA 0.005 53.064 53.050 0.016 0.000 0.877 393 N CB 1.364 39.868 38.487 0.028 0.000 1.190 393 N HN -0.152 nan 8.380 nan 0.000 0.492 394 V N 1.653 121.572 119.914 0.009 0.000 2.594 394 V HA -0.069 4.051 4.120 0.000 0.000 0.253 394 V C 1.958 178.058 176.094 0.010 0.000 1.069 394 V CA 2.443 64.743 62.300 -0.000 0.000 1.082 394 V CB -0.395 31.422 31.823 -0.010 0.000 0.680 394 V HN 0.601 nan 8.190 nan 0.000 0.469 395 G N -1.675 107.142 108.800 0.029 0.000 2.404 395 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 395 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 395 G C 1.585 176.524 174.900 0.065 0.000 1.174 395 G CA 0.936 46.059 45.100 0.038 0.000 0.780 395 G HN 0.648 nan 8.290 nan 0.000 0.537 396 H N 0.430 119.490 119.070 -0.016 0.000 2.357 396 H HA 0.050 4.606 4.556 0.000 0.000 0.301 396 H C 2.607 177.927 175.328 -0.013 0.000 1.082 396 H CA 1.094 57.132 56.048 -0.016 0.000 1.342 396 H CB 0.051 29.798 29.762 -0.025 0.000 1.389 396 H HN 0.338 nan 8.280 nan 0.000 0.511 397 I N 1.063 121.561 120.570 -0.120 0.000 2.226 397 I HA -0.239 3.931 4.170 0.000 0.000 0.245 397 I C 2.569 178.621 176.117 -0.109 0.000 1.100 397 I CA 1.162 62.365 61.300 -0.161 0.000 1.374 397 I CB -0.294 37.661 38.000 -0.075 0.000 1.057 397 I HN 0.333 nan 8.210 nan 0.000 0.413 398 E N 1.001 121.167 120.200 -0.056 0.000 2.049 398 E HA -0.288 4.062 4.350 0.000 0.000 0.198 398 E C 2.197 178.775 176.600 -0.037 0.000 1.007 398 E CA 1.514 57.896 56.400 -0.030 0.000 0.809 398 E CB -0.061 29.634 29.700 -0.009 0.000 0.749 398 E HN 0.409 nan 8.360 nan 0.000 0.450 399 K N 0.016 120.386 120.400 -0.051 0.000 2.152 399 K HA -0.147 4.173 4.320 0.000 0.000 0.206 399 K C 2.168 178.724 176.600 -0.073 0.000 1.048 399 K CA 1.064 57.326 56.287 -0.040 0.000 0.933 399 K CB -0.123 32.375 32.500 -0.003 0.000 0.721 399 K HN 0.204 nan 8.250 nan 0.000 0.447 400 M N 0.745 120.243 119.600 -0.170 0.000 2.123 400 M HA -0.209 4.272 4.480 0.000 0.000 0.263 400 M C 2.452 178.722 176.300 -0.051 0.000 1.069 400 M CA 1.446 56.649 55.300 -0.162 0.000 1.133 400 M CB -0.017 32.406 32.600 -0.294 0.000 1.356 400 M HN 0.161 nan 8.290 nan 0.000 0.415 401 Q N 0.344 120.125 119.800 -0.032 0.000 2.061 401 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 401 Q C 1.784 177.813 176.000 0.048 0.000 0.984 401 Q CA 2.249 58.063 55.803 0.018 0.000 0.846 401 Q CB -0.258 28.493 28.738 0.021 0.000 0.902 401 Q HN 0.584 nan 8.270 nan 0.000 0.421 402 E N -1.044 119.179 120.200 0.038 0.000 2.130 402 E HA -0.201 4.149 4.350 0.000 0.000 0.196 402 E C 1.796 178.448 176.600 0.087 0.000 0.998 402 E CA 1.236 57.673 56.400 0.060 0.000 0.806 402 E CB -0.307 29.412 29.700 0.032 0.000 0.738 402 E HN 0.547 nan 8.360 nan 0.000 0.459 403 G N 0.814 109.655 108.800 0.067 0.000 2.404 403 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 403 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 403 G C 1.565 176.515 174.900 0.083 0.000 1.174 403 G CA 0.810 45.963 45.100 0.089 0.000 0.780 403 G HN 0.230 nan 8.290 nan 0.000 0.537 404 I N 0.282 120.889 120.570 0.062 0.000 2.252 404 I HA -0.126 4.045 4.170 0.000 0.000 0.245 404 I C 2.767 178.933 176.117 0.082 0.000 1.102 404 I CA 0.340 61.675 61.300 0.059 0.000 1.385 404 I CB -0.182 37.850 38.000 0.053 0.000 1.064 404 I HN 0.009 nan 8.210 nan 0.000 0.414 405 V N 0.507 120.492 119.914 0.119 0.000 2.392 405 V HA -0.343 3.777 4.120 0.000 0.000 0.249 405 V C 2.551 178.681 176.094 0.059 0.000 1.059 405 V CA 2.330 64.734 62.300 0.174 0.000 1.051 405 V CB -0.843 31.129 31.823 0.248 0.000 0.658 405 V HN 0.509 nan 8.190 nan 0.000 0.455 406 H N -0.623 118.422 119.070 -0.042 0.000 2.389 406 H HA -0.078 4.478 4.556 0.000 0.000 0.299 406 H C 2.121 177.386 175.328 -0.105 0.000 1.081 406 H CA 1.963 57.951 56.048 -0.100 0.000 1.345 406 H CB -0.306 29.430 29.762 -0.043 0.000 1.393 406 H HN 0.158 nan 8.280 nan 0.000 0.520 407 V N 0.306 120.125 119.914 -0.158 0.000 2.358 407 V HA -0.183 3.937 4.120 0.000 0.000 0.246 407 V C 2.606 178.638 176.094 -0.103 0.000 1.047 407 V CA 1.612 63.808 62.300 -0.173 0.000 1.035 407 V CB -0.633 31.145 31.823 -0.074 0.000 0.658 407 V HN 0.433 nan 8.190 nan 0.000 0.452 408 L N 0.212 121.398 121.223 -0.061 0.000 2.042 408 L HA -0.190 4.151 4.340 0.000 0.000 0.210 408 L C 2.493 179.283 176.870 -0.133 0.000 1.076 408 L CA 2.171 57.001 54.840 -0.016 0.000 0.749 408 L CB -0.749 41.381 42.059 0.118 0.000 0.893 408 L HN 0.197 nan 8.230 nan 0.000 0.432 409 R N -0.782 119.466 120.500 -0.420 0.000 2.080 409 R HA -0.154 4.186 4.340 0.000 0.000 0.236 409 R C 2.261 178.410 176.300 -0.251 0.000 1.137 409 R CA 2.180 57.891 56.100 -0.647 0.000 0.943 409 R CB -0.338 29.519 30.300 -0.739 0.000 0.846 409 R HN 0.446 nan 8.270 nan 0.000 0.431 410 L N -1.528 119.582 121.223 -0.190 0.000 2.131 410 L HA -0.112 4.228 4.340 0.000 0.000 0.206 410 L C 2.384 179.213 176.870 -0.067 0.000 1.087 410 L CA 1.185 55.950 54.840 -0.125 0.000 0.767 410 L CB -0.604 41.352 42.059 -0.171 0.000 0.917 410 L HN 0.376 nan 8.230 nan 0.000 0.441 411 H N 0.609 119.610 119.070 -0.115 0.000 2.352 411 H HA -0.161 4.395 4.556 0.000 0.000 0.299 411 H C 2.292 177.606 175.328 -0.023 0.000 1.097 411 H CA 1.718 57.724 56.048 -0.069 0.000 1.311 411 H CB 0.101 29.827 29.762 -0.060 0.000 1.377 411 H HN 0.132 nan 8.280 nan 0.000 0.504 412 L N -0.075 121.232 121.223 0.139 0.000 2.083 412 L HA -0.206 4.134 4.340 0.000 0.000 0.209 412 L C 2.592 179.500 176.870 0.063 0.000 1.083 412 L CA 1.464 56.381 54.840 0.128 0.000 0.752 412 L CB -0.393 41.718 42.059 0.087 0.000 0.899 412 L HN 0.406 nan 8.230 nan 0.000 0.433 413 Q N -0.883 118.911 119.800 -0.009 0.000 2.167 413 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 413 Q C 2.402 178.362 176.000 -0.067 0.000 0.970 413 Q CA 1.606 57.385 55.803 -0.041 0.000 0.855 413 Q CB 0.066 28.770 28.738 -0.056 0.000 0.911 413 Q HN 0.402 nan 8.270 nan 0.000 0.438 414 S N 0.541 116.176 115.700 -0.108 0.000 2.329 414 S HA -0.098 4.372 4.470 0.000 0.000 0.215 414 S C 1.580 176.071 174.600 -0.181 0.000 1.031 414 S CA 1.247 59.352 58.200 -0.159 0.000 0.985 414 S CB -0.257 62.804 63.200 -0.231 0.000 0.917 414 S HN 0.330 nan 8.310 nan 0.000 0.441 415 N N 0.457 119.022 118.700 -0.224 0.000 2.494 415 N HA -0.015 4.725 4.740 0.000 0.000 0.182 415 N C -0.107 175.137 175.510 -0.443 0.000 1.076 415 N CA 0.672 53.539 53.050 -0.305 0.000 0.908 415 N CB 0.165 38.475 38.487 -0.296 0.000 0.967 415 N HN 0.426 nan 8.380 nan 0.000 0.449 416 H N -1.428 117.581 119.070 -0.102 0.000 2.511 416 H HA 0.201 4.758 4.556 0.000 0.000 0.228 416 H C -2.058 173.217 175.328 -0.088 0.000 1.424 416 H CA -1.077 54.922 56.048 -0.082 0.000 1.321 416 H CB 1.234 30.954 29.762 -0.068 0.000 1.720 416 H HN 0.259 nan 8.280 nan 0.000 0.512 417 P HA -0.037 nan 4.420 nan 0.000 0.245 417 P C 0.519 177.783 177.300 -0.058 0.000 1.212 417 P CA 0.484 63.551 63.100 -0.056 0.000 0.774 417 P CB 0.356 32.014 31.700 -0.071 0.000 0.999 418 D N -1.068 119.314 120.400 -0.031 0.000 2.305 418 D HA -0.020 4.620 4.640 0.000 0.000 0.206 418 D C 0.303 176.587 176.300 -0.027 0.000 0.974 418 D CA 0.595 54.578 54.000 -0.028 0.000 0.871 418 D CB -0.417 40.374 40.800 -0.014 0.000 0.947 418 D HN 0.102 nan 8.370 nan 0.000 0.516 419 D N 0.195 120.583 120.400 -0.019 0.000 2.434 419 D HA 0.103 4.743 4.640 0.000 0.000 0.275 419 D C 0.774 177.009 176.300 -0.107 0.000 1.172 419 D CA -0.654 53.324 54.000 -0.037 0.000 0.916 419 D CB 0.542 41.340 40.800 -0.003 0.000 1.041 419 D HN -0.158 nan 8.370 nan 0.000 0.501 420 I N 2.073 122.473 120.570 -0.283 0.000 2.530 420 I HA -0.057 4.113 4.170 0.000 0.000 0.257 420 I C 0.606 176.437 176.117 -0.477 0.000 1.179 420 I CA 1.398 62.428 61.300 -0.450 0.000 1.440 420 I CB -0.277 37.335 38.000 -0.646 0.000 1.087 420 I HN 0.247 nan 8.210 nan 0.000 0.440 421 F N -0.840 119.131 119.950 0.036 0.000 2.730 421 F HA 0.192 4.719 4.527 0.000 0.000 0.295 421 F C 1.598 177.410 175.800 0.020 0.000 1.143 421 F CA -0.417 57.608 58.000 0.041 0.000 1.367 421 F CB -0.241 38.770 39.000 0.019 0.000 0.970 421 F HN 0.041 nan 8.300 nan 0.000 0.514 422 L N 0.136 121.418 121.223 0.099 0.000 2.046 422 L HA -0.203 4.138 4.340 0.000 0.000 0.208 422 L C 2.278 179.189 176.870 0.069 0.000 1.077 422 L CA 1.790 56.639 54.840 0.015 0.000 0.747 422 L CB -0.778 41.228 42.059 -0.088 0.000 0.896 422 L HN 0.263 nan 8.230 nan 0.000 0.432 423 F N 1.726 121.680 119.950 0.007 0.000 2.046 423 F HA -0.092 4.436 4.527 0.001 0.000 0.297 423 F C -0.558 175.284 175.800 0.070 0.000 1.123 423 F CA 1.545 59.569 58.000 0.041 0.000 1.199 423 F CB -1.996 37.045 39.000 0.069 0.000 0.972 423 F HN 0.166 nan 8.300 nan 0.000 0.474 424 P HA -0.218 nan 4.420 nan 0.000 0.215 424 P C 1.383 178.608 177.300 -0.124 0.000 1.153 424 P CA 2.081 65.068 63.100 -0.187 0.000 0.853 424 P CB -0.206 31.491 31.700 -0.005 0.000 0.788 425 K N -0.504 119.866 120.400 -0.050 0.000 2.113 425 K HA -0.108 4.212 4.320 0.000 0.000 0.208 425 K C 2.223 178.777 176.600 -0.077 0.000 1.047 425 K CA 1.103 57.355 56.287 -0.059 0.000 0.928 425 K CB -0.608 31.855 32.500 -0.061 0.000 0.716 425 K HN 0.139 nan 8.250 nan 0.000 0.446 426 L N 0.410 121.572 121.223 -0.101 0.000 2.240 426 L HA -0.103 4.237 4.340 0.000 0.000 0.211 426 L C 1.974 178.893 176.870 0.081 0.000 1.106 426 L CA 0.570 55.373 54.840 -0.061 0.000 0.793 426 L CB -0.164 41.840 42.059 -0.092 0.000 0.927 426 L HN 0.191 nan 8.230 nan 0.000 0.446 427 L N -0.871 120.302 121.223 -0.084 0.000 2.093 427 L HA -0.209 4.131 4.340 0.000 0.000 0.208 427 L C 2.605 179.495 176.870 0.034 0.000 1.085 427 L CA 1.142 55.948 54.840 -0.057 0.000 0.755 427 L CB -0.527 41.392 42.059 -0.233 0.000 0.904 427 L HN 0.335 nan 8.230 nan 0.000 0.435 428 Q N 0.042 119.853 119.800 0.018 0.000 2.061 428 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 428 Q C 2.224 178.309 176.000 0.141 0.000 0.984 428 Q CA 1.274 57.110 55.803 0.054 0.000 0.846 428 Q CB -0.125 28.627 28.738 0.023 0.000 0.902 428 Q HN 0.336 nan 8.270 nan 0.000 0.421 429 K N 0.652 121.171 120.400 0.199 0.000 2.063 429 K HA -0.122 4.199 4.320 0.000 0.000 0.208 429 K C 2.014 178.890 176.600 0.459 0.000 1.048 429 K CA 1.304 57.823 56.287 0.387 0.000 0.928 429 K CB -0.400 32.381 32.500 0.469 0.000 0.713 429 K HN 0.344 nan 8.250 nan 0.000 0.442 430 M N 0.419 120.259 119.600 0.401 0.000 2.073 430 M HA -0.228 4.252 4.480 0.000 0.000 0.258 430 M C 2.431 178.827 176.300 0.160 0.000 1.070 430 M CA 2.042 57.495 55.300 0.255 0.000 1.103 430 M CB -0.634 32.065 32.600 0.166 0.000 1.321 430 M HN 0.189 nan 8.290 nan 0.000 0.405 431 A N 0.451 123.355 122.820 0.140 0.000 1.865 431 A HA -0.212 4.108 4.320 0.000 0.000 0.217 431 A C 1.725 179.380 177.584 0.118 0.000 1.191 431 A CA 2.175 54.273 52.037 0.101 0.000 0.623 431 A CB -0.925 18.122 19.000 0.078 0.000 0.826 431 A HN 0.433 nan 8.150 nan 0.000 0.444 432 D N -0.181 120.327 120.400 0.179 0.000 2.190 432 D HA -0.142 4.498 4.640 0.000 0.000 0.200 432 D C 1.832 178.214 176.300 0.137 0.000 0.992 432 D CA 1.094 55.223 54.000 0.215 0.000 0.854 432 D CB -0.292 40.734 40.800 0.378 0.000 0.936 432 D HN 0.465 nan 8.370 nan 0.000 0.462 433 L N 0.277 121.552 121.223 0.088 0.000 2.131 433 L HA -0.038 4.303 4.340 0.000 0.000 0.206 433 L C 2.579 179.437 176.870 -0.019 0.000 1.087 433 L CA 0.626 55.403 54.840 -0.105 0.000 0.767 433 L CB -0.035 41.950 42.059 -0.123 0.000 0.917 433 L HN -0.086 nan 8.230 nan 0.000 0.441 434 R N -0.276 120.244 120.500 0.034 0.000 2.091 434 R HA -0.200 4.140 4.340 0.000 0.000 0.238 434 R C 2.134 178.462 176.300 0.046 0.000 1.136 434 R CA 1.448 57.577 56.100 0.048 0.000 0.959 434 R CB -0.372 29.959 30.300 0.052 0.000 0.856 434 R HN 0.528 nan 8.270 nan 0.000 0.437 435 Q N 0.210 120.032 119.800 0.036 0.000 2.212 435 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 435 Q C 2.181 178.185 176.000 0.006 0.000 0.950 435 Q CA 0.405 56.225 55.803 0.029 0.000 0.863 435 Q CB 0.042 28.801 28.738 0.034 0.000 0.944 435 Q HN 0.145 nan 8.270 nan 0.000 0.465 436 L N 0.147 121.351 121.223 -0.030 0.000 1.989 436 L HA -0.221 4.119 4.340 0.000 0.000 0.211 436 L C 2.159 178.978 176.870 -0.085 0.000 1.071 436 L CA 1.443 56.216 54.840 -0.112 0.000 0.749 436 L CB -0.477 41.427 42.059 -0.258 0.000 0.890 436 L HN -0.002 nan 8.230 nan 0.000 0.431 437 V N -0.706 119.211 119.914 0.006 0.000 2.282 437 V HA -0.373 3.747 4.120 0.000 0.000 0.249 437 V C 2.476 178.642 176.094 0.121 0.000 1.057 437 V CA 2.385 64.767 62.300 0.136 0.000 1.032 437 V CB -1.080 30.844 31.823 0.168 0.000 0.645 437 V HN 0.590 nan 8.190 nan 0.000 0.447 438 T N -0.436 114.166 114.554 0.080 0.000 2.622 438 T HA -0.266 4.084 4.350 0.000 0.000 0.266 438 T C 1.890 176.615 174.700 0.041 0.000 1.047 438 T CA 1.909 64.051 62.100 0.070 0.000 1.159 438 T CB -0.325 68.576 68.868 0.055 0.000 0.863 438 T HN 0.735 nan 8.240 nan 0.000 0.422 439 E N 0.295 120.507 120.200 0.020 0.000 2.070 439 E HA -0.314 4.036 4.350 0.000 0.000 0.197 439 E C 2.067 178.655 176.600 -0.021 0.000 1.004 439 E CA 1.776 58.170 56.400 -0.008 0.000 0.805 439 E CB -0.278 29.413 29.700 -0.016 0.000 0.744 439 E HN 0.685 nan 8.360 nan 0.000 0.451 440 H N -0.301 118.712 119.070 -0.096 0.000 2.421 440 H HA 0.013 4.569 4.556 0.000 0.000 0.298 440 H C 1.793 177.057 175.328 -0.107 0.000 1.087 440 H CA 1.759 57.736 56.048 -0.118 0.000 1.330 440 H CB -0.131 29.545 29.762 -0.144 0.000 1.388 440 H HN 0.294 nan 8.280 nan 0.000 0.526 441 A N -0.161 122.666 122.820 0.012 0.000 2.070 441 A HA -0.160 4.160 4.320 0.000 0.000 0.220 441 A C 2.131 179.576 177.584 -0.231 0.000 1.159 441 A CA 1.664 53.666 52.037 -0.057 0.000 0.656 441 A CB -0.207 18.881 19.000 0.146 0.000 0.800 441 A HN 0.620 nan 8.150 nan 0.000 0.453 442 Q N -1.468 118.232 119.800 -0.168 0.000 2.349 442 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 442 Q C 1.647 177.532 176.000 -0.191 0.000 0.920 442 Q CA 0.326 56.037 55.803 -0.154 0.000 0.901 442 Q CB -0.015 28.671 28.738 -0.085 0.000 1.021 442 Q HN 0.509 nan 8.270 nan 0.000 0.519 443 L N -0.265 120.824 121.223 -0.223 0.000 2.201 443 L HA -0.135 4.205 4.340 0.000 0.000 0.212 443 L C 2.043 178.741 176.870 -0.286 0.000 1.105 443 L CA 1.022 55.720 54.840 -0.237 0.000 0.775 443 L CB -0.302 41.618 42.059 -0.232 0.000 0.913 443 L HN 0.076 nan 8.230 nan 0.000 0.440 444 V N -1.075 118.606 119.914 -0.388 0.000 2.323 444 V HA -0.289 3.831 4.120 0.000 0.000 0.244 444 V C 2.531 178.471 176.094 -0.258 0.000 1.041 444 V CA 1.580 63.672 62.300 -0.346 0.000 1.025 444 V CB -0.080 31.390 31.823 -0.589 0.000 0.656 444 V HN 0.469 nan 8.190 nan 0.000 0.451 445 Q N -0.099 119.525 119.800 -0.293 0.000 2.084 445 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 445 Q C 1.921 177.833 176.000 -0.147 0.000 0.978 445 Q CA 2.066 57.748 55.803 -0.200 0.000 0.844 445 Q CB -0.389 28.243 28.738 -0.176 0.000 0.898 445 Q HN 0.640 nan 8.270 nan 0.000 0.426 446 I N -0.124 120.354 120.570 -0.154 0.000 2.069 446 I HA -0.342 3.828 4.170 0.000 0.000 0.237 446 I C 2.056 178.080 176.117 -0.155 0.000 1.053 446 I CA 1.551 62.771 61.300 -0.133 0.000 1.311 446 I CB -0.325 37.597 38.000 -0.130 0.000 1.030 446 I HN 0.275 nan 8.210 nan 0.000 0.398 447 I N 0.102 120.540 120.570 -0.221 0.000 2.335 447 I HA -0.322 3.849 4.170 0.000 0.000 0.251 447 I C 2.575 178.538 176.117 -0.257 0.000 1.129 447 I CA 1.113 62.213 61.300 -0.333 0.000 1.402 447 I CB -0.503 37.137 38.000 -0.601 0.000 1.069 447 I HN 0.271 nan 8.210 nan 0.000 0.424 448 K N 1.672 121.986 120.400 -0.143 0.000 1.991 448 K HA -0.163 4.157 4.320 0.000 0.000 0.207 448 K C 2.066 178.627 176.600 -0.066 0.000 1.045 448 K CA 1.588 57.833 56.287 -0.070 0.000 0.937 448 K CB -0.121 32.364 32.500 -0.026 0.000 0.720 448 K HN 0.182 nan 8.250 nan 0.000 0.438 449 K N 0.028 120.387 120.400 -0.069 0.000 2.211 449 K HA -0.119 4.201 4.320 0.000 0.000 0.204 449 K C 2.020 178.591 176.600 -0.048 0.000 1.047 449 K CA 2.004 58.261 56.287 -0.052 0.000 0.935 449 K CB 0.025 32.494 32.500 -0.053 0.000 0.728 449 K HN 0.482 nan 8.250 nan 0.000 0.452 450 T N -1.657 112.859 114.554 -0.062 0.000 3.146 450 T HA 0.055 4.405 4.350 0.000 0.000 0.235 450 T C 0.472 175.149 174.700 -0.039 0.000 0.985 450 T CA -0.326 61.746 62.100 -0.046 0.000 1.265 450 T CB -0.099 68.741 68.868 -0.046 0.000 0.946 450 T HN -0.157 nan 8.240 nan 0.000 0.418 451 E N 2.596 122.766 120.200 -0.050 0.000 2.341 451 E HA 0.152 4.502 4.350 0.000 0.000 0.256 451 E C 0.750 177.334 176.600 -0.026 0.000 1.125 451 E CA -0.014 56.376 56.400 -0.017 0.000 0.939 451 E CB 1.047 30.771 29.700 0.040 0.000 0.991 451 E HN 0.433 nan 8.360 nan 0.000 0.458 452 S N 2.316 118.007 115.700 -0.015 0.000 2.500 452 S HA -0.171 4.299 4.470 0.000 0.000 0.239 452 S C 0.965 175.560 174.600 -0.008 0.000 0.989 452 S CA 0.890 59.082 58.200 -0.013 0.000 0.951 452 S CB 0.145 63.338 63.200 -0.012 0.000 0.759 452 S HN 0.318 nan 8.310 nan 0.000 0.523 453 D N 0.505 120.901 120.400 -0.007 0.000 2.559 453 D HA 0.385 5.025 4.640 0.000 0.000 0.234 453 D C -0.320 175.992 176.300 0.019 0.000 1.226 453 D CA -0.091 53.911 54.000 0.004 0.000 0.830 453 D CB 0.476 41.274 40.800 -0.004 0.000 1.028 453 D HN 0.281 nan 8.370 nan 0.000 0.492 454 A N 0.537 123.351 122.820 -0.010 0.000 2.341 454 A HA 0.712 5.033 4.320 0.000 0.000 0.326 454 A C 0.203 177.848 177.584 0.103 0.000 1.402 454 A CA -0.534 51.479 52.037 -0.039 0.000 0.957 454 A CB 0.340 19.136 19.000 -0.340 0.000 1.151 454 A HN 0.237 nan 8.150 nan 0.000 0.533 455 A N 2.559 125.505 122.820 0.211 0.000 2.320 455 A HA 0.586 4.906 4.320 0.000 0.000 0.287 455 A C -0.398 177.380 177.584 0.324 0.000 1.181 455 A CA -0.374 51.791 52.037 0.213 0.000 0.831 455 A CB 0.238 19.335 19.000 0.162 0.000 1.102 455 A HN 1.033 nan 8.150 nan 0.000 0.513 456 L N 3.596 124.964 121.223 0.241 0.000 2.264 456 L HA 0.245 4.585 4.340 0.000 0.000 0.289 456 L C 0.512 177.510 176.870 0.213 0.000 1.044 456 L CA -0.283 54.696 54.840 0.232 0.000 0.807 456 L CB 0.471 42.637 42.059 0.179 0.000 1.192 456 L HN 0.794 nan 8.230 nan 0.000 0.425 457 H N 7.421 126.563 119.070 0.119 0.000 3.140 457 H HA 0.010 4.566 4.556 0.000 0.000 0.316 457 H C -1.758 173.620 175.328 0.084 0.000 0.986 457 H CA -0.702 55.400 56.048 0.091 0.000 1.397 457 H CB 1.083 30.874 29.762 0.049 0.000 1.377 457 H HN 0.514 nan 8.280 nan 0.000 0.585 458 P HA -0.186 nan 4.420 nan 0.000 0.220 458 P C 1.831 179.268 177.300 0.228 0.000 1.148 458 P CA 0.643 63.828 63.100 0.142 0.000 0.803 458 P CB 0.286 32.001 31.700 0.025 0.000 0.782 459 L N -0.188 121.294 121.223 0.432 0.000 2.017 459 L HA -0.115 4.225 4.340 0.000 0.000 0.208 459 L C 2.450 179.373 176.870 0.089 0.000 1.073 459 L CA 1.746 56.701 54.840 0.191 0.000 0.745 459 L CB -1.455 40.651 42.059 0.077 0.000 0.894 459 L HN -0.198 nan 8.230 nan 0.000 0.432 460 L N -0.947 120.347 121.223 0.117 0.000 2.131 460 L HA -0.193 4.147 4.340 0.000 0.000 0.210 460 L C 2.649 179.678 176.870 0.264 0.000 1.092 460 L CA 1.085 56.007 54.840 0.136 0.000 0.759 460 L CB -0.804 41.387 42.059 0.220 0.000 0.903 460 L HN 0.430 nan 8.230 nan 0.000 0.435 461 Q N 0.044 119.991 119.800 0.246 0.000 2.030 461 Q HA -0.273 4.068 4.340 0.000 0.000 0.204 461 Q C 2.183 178.281 176.000 0.163 0.000 0.986 461 Q CA 1.871 57.806 55.803 0.219 0.000 0.843 461 Q CB -0.134 28.692 28.738 0.146 0.000 0.904 461 Q HN 0.330 nan 8.270 nan 0.000 0.420 462 E N 1.082 121.342 120.200 0.100 0.000 2.058 462 E HA -0.183 4.167 4.350 0.000 0.000 0.194 462 E C 1.746 178.348 176.600 0.002 0.000 0.997 462 E CA 1.236 57.664 56.400 0.047 0.000 0.801 462 E CB -0.356 29.362 29.700 0.030 0.000 0.746 462 E HN 0.324 nan 8.360 nan 0.000 0.450 463 I N -0.435 120.110 120.570 -0.041 0.000 2.151 463 I HA -0.340 3.830 4.170 0.000 0.000 0.243 463 I C 1.960 177.975 176.117 -0.169 0.000 1.080 463 I CA 1.620 62.825 61.300 -0.158 0.000 1.339 463 I CB -0.351 37.507 38.000 -0.237 0.000 1.039 463 I HN 0.220 nan 8.210 nan 0.000 0.409 464 Y N 0.007 120.314 120.300 0.012 0.000 2.352 464 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 464 Y C 1.507 177.394 175.900 -0.023 0.000 1.136 464 Y CA 0.263 58.361 58.100 -0.003 0.000 1.227 464 Y CB -0.155 38.310 38.460 0.010 0.000 0.991 464 Y HN 0.011 nan 8.280 nan 0.000 0.545 465 R N 2.200 122.771 120.500 0.118 0.000 2.637 465 R HA -0.068 4.273 4.340 0.000 0.000 0.331 465 R C -1.152 175.175 176.300 0.045 0.000 1.166 465 R CA 0.846 56.991 56.100 0.075 0.000 0.993 465 R CB -0.918 29.414 30.300 0.054 0.000 1.012 465 R HN 0.291 nan 8.270 nan 0.000 0.461 466 D N 2.609 123.050 120.400 0.067 0.000 2.887 466 D HA -0.100 4.540 4.640 0.000 0.000 0.186 466 D C -0.448 175.919 176.300 0.112 0.000 1.017 466 D CA 0.701 54.749 54.000 0.080 0.000 0.828 466 D CB -1.003 39.848 40.800 0.085 0.000 0.974 466 D HN 0.464 nan 8.370 nan 0.000 0.444 467 M N -1.458 118.210 119.600 0.114 0.000 2.036 467 M HA 0.663 5.144 4.480 0.000 0.000 0.402 467 M C 0.291 176.660 176.300 0.115 0.000 2.195 467 M CA -0.281 55.105 55.300 0.143 0.000 1.457 467 M CB 0.988 33.671 32.600 0.138 0.000 2.935 467 M HN 0.149 nan 8.290 nan 0.000 0.901 468 Y N 0.000 120.370 120.300 0.116 0.000 2.660 468 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 468 Y CA 0.000 nan 58.100 nan 0.000 1.940 468 Y CB 0.000 nan 38.460 nan 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758