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 2gwf_1_D DATA FIRST_RESID 192 DATA SEQUENCE STIEYNEILE WVNSLQPARV TRWGGMISTP DAVLQAVIKR SLVESGCPAS DATA SEQUENCE IVNELIENAH ERSWPQGLAT LETRQMNRRY YENYVAKRIP GKQAVVVMAC DATA SEQUENCE ENQHMGDDMV QEPGLVMIFA HGVEEI 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 192 S HA 0.000 nan 4.470 nan 0.000 0.327 192 S C 0.000 174.686 174.600 0.143 0.000 1.055 192 S CA 0.000 58.259 58.200 0.098 0.000 1.107 192 S CB 0.000 63.238 63.200 0.063 0.000 0.593 193 T N 1.481 116.093 114.554 0.097 0.000 2.867 193 T HA 0.025 4.375 4.350 0.000 0.000 0.268 193 T C 1.681 176.448 174.700 0.112 0.000 1.057 193 T CA 1.307 63.464 62.100 0.096 0.000 1.136 193 T CB -0.476 68.420 68.868 0.046 0.000 0.874 193 T HN 0.600 nan 8.240 nan 0.000 0.466 194 I N 0.745 121.364 120.570 0.082 0.000 2.361 194 I HA -0.146 4.024 4.170 0.000 0.000 0.251 194 I C 2.621 178.781 176.117 0.072 0.000 1.133 194 I CA 1.397 62.737 61.300 0.066 0.000 1.413 194 I CB -0.057 37.968 38.000 0.042 0.000 1.073 194 I HN 0.271 nan 8.210 nan 0.000 0.424 195 E N -0.124 120.123 120.200 0.078 0.000 2.031 195 E HA -0.278 4.072 4.350 0.000 0.000 0.193 195 E C 2.171 178.794 176.600 0.038 0.000 0.994 195 E CA 1.596 58.017 56.400 0.035 0.000 0.800 195 E CB -0.273 29.434 29.700 0.011 0.000 0.752 195 E HN 0.532 nan 8.360 nan 0.000 0.447 196 Y N 1.226 121.545 120.300 0.031 0.000 2.207 196 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 196 Y C 2.295 178.226 175.900 0.053 0.000 1.156 196 Y CA 1.561 59.687 58.100 0.043 0.000 1.182 196 Y CB -0.085 38.398 38.460 0.038 0.000 0.979 196 Y HN 0.147 nan 8.280 nan 0.000 0.521 197 N N -0.049 118.770 118.700 0.199 0.000 2.188 197 N HA -0.183 4.557 4.740 0.000 0.000 0.184 197 N C 1.805 177.381 175.510 0.110 0.000 1.018 197 N CA 1.299 54.430 53.050 0.135 0.000 0.858 197 N CB -0.292 38.254 38.487 0.098 0.000 0.989 197 N HN 0.517 nan 8.380 nan 0.000 0.426 198 E N 0.446 120.700 120.200 0.090 0.000 2.152 198 E HA -0.017 4.333 4.350 0.000 0.000 0.192 198 E C 1.914 178.583 176.600 0.116 0.000 0.983 198 E CA 0.353 56.801 56.400 0.080 0.000 0.818 198 E CB 0.120 29.843 29.700 0.038 0.000 0.758 198 E HN 0.274 nan 8.360 nan 0.000 0.467 199 I N 0.586 121.214 120.570 0.096 0.000 2.163 199 I HA -0.276 3.894 4.170 0.000 0.000 0.240 199 I C 2.303 178.560 176.117 0.234 0.000 1.081 199 I CA 0.850 62.239 61.300 0.150 0.000 1.353 199 I CB -0.144 37.862 38.000 0.010 0.000 1.054 199 I HN 0.148 nan 8.210 nan 0.000 0.407 200 L N 0.316 121.641 121.223 0.170 0.000 2.083 200 L HA -0.239 4.101 4.340 0.000 0.000 0.209 200 L C 2.543 179.481 176.870 0.114 0.000 1.083 200 L CA 1.449 56.376 54.840 0.144 0.000 0.752 200 L CB -0.451 41.693 42.059 0.142 0.000 0.899 200 L HN 0.279 nan 8.230 nan 0.000 0.433 201 E N -0.741 119.536 120.200 0.127 0.000 2.106 201 E HA -0.274 4.076 4.350 0.000 0.000 0.192 201 E C 1.991 178.670 176.600 0.132 0.000 0.984 201 E CA 1.292 57.756 56.400 0.107 0.000 0.806 201 E CB -0.185 29.576 29.700 0.102 0.000 0.750 201 E HN 0.471 nan 8.360 nan 0.000 0.458 202 W N 0.334 121.640 121.300 0.010 0.000 2.379 202 W HA -0.191 4.469 4.660 -0.000 0.000 0.307 202 W C 1.831 178.354 176.519 0.006 0.000 1.200 202 W CA 1.385 58.733 57.345 0.004 0.000 1.297 202 W CB -0.549 28.909 29.460 -0.003 0.000 1.140 202 W HN -0.110 nan 8.180 nan 0.000 0.507 203 V N 1.990 121.809 119.914 -0.158 0.000 2.332 203 V HA -0.381 3.739 4.120 0.000 0.000 0.248 203 V C 2.108 178.037 176.094 -0.274 0.000 1.055 203 V CA 2.385 64.464 62.300 -0.368 0.000 1.038 203 V CB -1.120 30.650 31.823 -0.088 0.000 0.651 203 V HN 0.241 nan 8.190 nan 0.000 0.450 204 N N 0.530 119.153 118.700 -0.128 0.000 2.381 204 N HA -0.098 4.642 4.740 0.000 0.000 0.182 204 N C 2.009 177.453 175.510 -0.110 0.000 1.025 204 N CA 1.505 54.501 53.050 -0.089 0.000 0.888 204 N CB -0.276 38.194 38.487 -0.028 0.000 0.965 204 N HN 0.681 nan 8.380 nan 0.000 0.438 205 S N -0.372 115.240 115.700 -0.146 0.000 2.489 205 S HA 0.084 4.554 4.470 0.000 0.000 0.228 205 S C 0.854 175.347 174.600 -0.177 0.000 0.995 205 S CA -0.076 58.049 58.200 -0.125 0.000 0.934 205 S CB -0.194 62.962 63.200 -0.074 0.000 0.771 205 S HN 0.112 nan 8.310 nan 0.000 0.522 206 L N 2.365 123.414 121.223 -0.291 0.000 2.417 206 L HA 0.267 4.607 4.340 0.000 0.000 0.268 206 L C 0.470 177.236 176.870 -0.174 0.000 1.158 206 L CA -0.591 54.076 54.840 -0.289 0.000 0.819 206 L CB 0.490 42.272 42.059 -0.462 0.000 1.112 206 L HN 0.228 nan 8.230 nan 0.000 0.458 207 Q N 2.815 122.537 119.800 -0.130 0.000 2.352 207 Q HA 0.253 4.593 4.340 0.000 0.000 0.260 207 Q C -2.198 173.748 176.000 -0.090 0.000 0.976 207 Q CA -1.702 54.047 55.803 -0.090 0.000 0.881 207 Q CB 0.741 29.439 28.738 -0.067 0.000 1.235 207 Q HN 0.277 nan 8.270 nan 0.000 0.419 208 P HA 0.182 nan 4.420 nan 0.000 0.272 208 P C -1.343 175.921 177.300 -0.059 0.000 1.223 208 P CA -0.109 62.955 63.100 -0.059 0.000 0.784 208 P CB 0.750 32.424 31.700 -0.044 0.000 0.923 209 A N 2.344 125.129 122.820 -0.060 0.000 2.386 209 A HA 0.627 4.947 4.320 0.000 0.000 0.311 209 A C -0.639 176.893 177.584 -0.086 0.000 1.068 209 A CA -0.787 51.201 52.037 -0.080 0.000 0.743 209 A CB 1.300 20.242 19.000 -0.097 0.000 1.258 209 A HN 0.480 nan 8.150 nan 0.000 0.429 210 R N 2.221 122.654 120.500 -0.111 0.000 2.255 210 R HA 0.527 4.867 4.340 0.000 0.000 0.326 210 R C -1.437 174.707 176.300 -0.258 0.000 0.986 210 R CA -0.319 55.708 56.100 -0.122 0.000 0.847 210 R CB 1.100 31.351 30.300 -0.082 0.000 1.111 210 R HN 0.495 nan 8.270 nan 0.000 0.452 211 V N 4.911 124.600 119.914 -0.375 0.000 2.368 211 V HA 0.067 4.187 4.120 0.000 0.000 0.266 211 V C 1.398 177.138 176.094 -0.590 0.000 1.045 211 V CA -0.021 61.803 62.300 -0.793 0.000 0.899 211 V CB 1.146 32.063 31.823 -1.510 0.000 1.006 211 V HN 0.982 nan 8.190 nan 0.000 0.470 212 T N 1.900 116.175 114.554 -0.465 0.000 3.037 212 T HA 0.164 4.514 4.350 0.000 0.000 0.251 212 T C 0.773 175.352 174.700 -0.202 0.000 1.079 212 T CA 0.068 62.028 62.100 -0.232 0.000 1.067 212 T CB 0.157 68.954 68.868 -0.119 0.000 0.948 212 T HN 0.522 nan 8.240 nan 0.000 0.496 213 R N 0.124 120.406 120.500 -0.364 0.000 2.547 213 R HA 0.253 4.593 4.340 0.000 0.000 0.280 213 R C -0.469 175.734 176.300 -0.162 0.000 1.630 213 R CA -0.489 55.504 56.100 -0.178 0.000 1.470 213 R CB 0.166 30.395 30.300 -0.119 0.000 1.178 213 R HN 0.326 nan 8.270 nan 0.000 0.591 214 W N 0.987 122.345 121.300 0.096 0.000 2.364 214 W HA -0.088 4.572 4.660 0.000 0.000 0.281 214 W C 2.087 178.758 176.519 0.254 0.000 1.219 214 W CA 1.378 58.885 57.345 0.269 0.000 1.220 214 W CB 0.055 29.672 29.460 0.262 0.000 1.127 214 W HN 0.640 nan 8.180 nan 0.000 0.556 215 G N -0.172 108.830 108.800 0.336 0.000 2.559 215 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 215 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 215 G C 1.598 176.583 174.900 0.142 0.000 1.126 215 G CA 0.777 46.009 45.100 0.219 0.000 0.778 215 G HN 0.379 nan 8.290 nan 0.000 0.543 216 G N -0.240 108.630 108.800 0.115 0.000 2.985 216 G HA2 0.201 4.161 3.960 0.000 0.000 0.209 216 G HA3 0.201 4.161 3.960 0.000 0.000 0.209 216 G C 0.685 175.628 174.900 0.073 0.000 1.165 216 G CA -0.491 44.610 45.100 0.003 0.000 0.776 216 G HN 0.399 nan 8.290 nan 0.000 0.541 217 M N 1.406 121.051 119.600 0.074 0.000 2.269 217 M HA 0.246 4.726 4.480 0.000 0.000 0.350 217 M C -0.680 175.523 176.300 -0.162 0.000 1.429 217 M CA 0.332 55.450 55.300 -0.302 0.000 1.063 217 M CB 0.412 32.913 32.600 -0.165 0.000 1.841 217 M HN -0.090 nan 8.290 nan 0.000 0.455 218 I N 4.788 125.220 120.570 -0.230 0.000 2.287 218 I HA 0.075 4.245 4.170 0.000 0.000 0.290 218 I C 1.042 177.065 176.117 -0.157 0.000 1.069 218 I CA -0.173 61.041 61.300 -0.142 0.000 1.237 218 I CB 1.113 39.043 38.000 -0.117 0.000 1.418 218 I HN 0.800 nan 8.210 nan 0.000 0.481 219 S N 2.139 117.739 115.700 -0.166 0.000 2.501 219 S HA -0.016 4.454 4.470 0.000 0.000 0.220 219 S C 1.005 175.164 174.600 -0.735 0.000 0.997 219 S CA 0.361 58.359 58.200 -0.337 0.000 0.919 219 S CB -0.126 62.992 63.200 -0.136 0.000 0.778 219 S HN 0.656 nan 8.310 nan 0.000 0.523 220 T N 1.063 115.281 114.554 -0.561 0.000 3.514 220 T HA 0.467 4.817 4.350 0.000 0.000 0.259 220 T C -2.946 171.576 174.700 -0.297 0.000 1.466 220 T CA -1.642 60.015 62.100 -0.738 0.000 1.562 220 T CB 0.665 69.298 68.868 -0.392 0.000 0.924 220 T HN 0.145 nan 8.240 nan 0.000 0.678 221 P HA 0.257 nan 4.420 nan 0.000 0.271 221 P C -0.163 177.145 177.300 0.013 0.000 1.216 221 P CA -0.118 62.938 63.100 -0.072 0.000 0.776 221 P CB 0.750 32.411 31.700 -0.064 0.000 0.881 222 D N 1.121 121.523 120.400 0.003 0.000 2.361 222 D HA 0.186 4.826 4.640 0.000 0.000 0.239 222 D C 1.385 177.689 176.300 0.007 0.000 1.200 222 D CA -0.526 53.481 54.000 0.011 0.000 0.915 222 D CB 0.240 41.041 40.800 0.001 0.000 1.170 222 D HN 0.295 nan 8.370 nan 0.000 0.444 223 A N 0.922 123.741 122.820 -0.002 0.000 1.940 223 A HA -0.144 4.176 4.320 0.000 0.000 0.219 223 A C 2.195 179.775 177.584 -0.006 0.000 1.176 223 A CA 1.502 53.533 52.037 -0.009 0.000 0.631 223 A CB -0.992 17.997 19.000 -0.018 0.000 0.814 223 A HN 0.456 nan 8.150 nan 0.000 0.446 224 V N -0.336 119.576 119.914 -0.004 0.000 2.287 224 V HA -0.244 3.876 4.120 0.000 0.000 0.248 224 V C 2.493 178.588 176.094 0.001 0.000 1.053 224 V CA 2.057 64.356 62.300 -0.002 0.000 1.027 224 V CB -0.733 31.089 31.823 -0.002 0.000 0.646 224 V HN 0.616 nan 8.190 nan 0.000 0.447 225 L N -0.117 121.107 121.223 0.002 0.000 2.083 225 L HA -0.194 4.146 4.340 0.000 0.000 0.209 225 L C 2.403 179.276 176.870 0.006 0.000 1.083 225 L CA 1.875 56.717 54.840 0.004 0.000 0.752 225 L CB -0.788 41.270 42.059 -0.000 0.000 0.899 225 L HN 0.363 nan 8.230 nan 0.000 0.433 226 Q N -0.836 118.967 119.800 0.004 0.000 2.124 226 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 226 Q C 2.233 178.236 176.000 0.005 0.000 0.977 226 Q CA 1.556 57.363 55.803 0.006 0.000 0.850 226 Q CB -0.295 28.445 28.738 0.002 0.000 0.901 226 Q HN 0.699 nan 8.270 nan 0.000 0.429 227 A N 0.183 123.003 122.820 0.001 0.000 1.898 227 A HA -0.111 4.209 4.320 0.000 0.000 0.216 227 A C 2.303 179.890 177.584 0.004 0.000 1.181 227 A CA 1.052 53.088 52.037 -0.001 0.000 0.620 227 A CB -0.586 18.411 19.000 -0.004 0.000 0.819 227 A HN 0.201 nan 8.150 nan 0.000 0.442 228 V N 0.693 120.612 119.914 0.008 0.000 2.287 228 V HA -0.259 3.861 4.120 0.000 0.000 0.248 228 V C 2.408 178.514 176.094 0.020 0.000 1.053 228 V CA 1.881 64.188 62.300 0.013 0.000 1.027 228 V CB -0.622 31.210 31.823 0.014 0.000 0.646 228 V HN 0.525 nan 8.190 nan 0.000 0.447 229 I N -0.025 120.558 120.570 0.023 0.000 2.353 229 I HA -0.180 3.990 4.170 0.000 0.000 0.248 229 I C 2.387 178.524 176.117 0.034 0.000 1.119 229 I CA 1.547 62.867 61.300 0.034 0.000 1.417 229 I CB -1.192 36.831 38.000 0.039 0.000 1.078 229 I HN 0.388 nan 8.210 nan 0.000 0.421 230 K N 1.264 121.676 120.400 0.019 0.000 2.057 230 K HA -0.220 4.100 4.320 0.000 0.000 0.207 230 K C 2.369 178.973 176.600 0.006 0.000 1.049 230 K CA 1.415 57.706 56.287 0.007 0.000 0.931 230 K CB -0.052 32.445 32.500 -0.006 0.000 0.714 230 K HN 0.075 nan 8.250 nan 0.000 0.440 231 R N 0.114 120.620 120.500 0.009 0.000 2.091 231 R HA -0.102 4.238 4.340 0.000 0.000 0.238 231 R C 2.119 178.433 176.300 0.023 0.000 1.136 231 R CA 2.014 58.120 56.100 0.010 0.000 0.959 231 R CB -0.187 30.118 30.300 0.009 0.000 0.856 231 R HN 0.132 nan 8.270 nan 0.000 0.437 232 S N 0.727 116.448 115.700 0.035 0.000 2.383 232 S HA -0.078 4.392 4.470 0.000 0.000 0.227 232 S C 1.840 176.490 174.600 0.084 0.000 1.026 232 S CA 0.998 59.231 58.200 0.054 0.000 0.981 232 S CB -0.135 63.098 63.200 0.055 0.000 0.818 232 S HN 0.272 nan 8.310 nan 0.000 0.472 233 L N 0.983 122.257 121.223 0.085 0.000 2.017 233 L HA -0.106 4.234 4.340 0.000 0.000 0.208 233 L C 2.344 179.246 176.870 0.053 0.000 1.073 233 L CA 0.978 55.889 54.840 0.118 0.000 0.745 233 L CB -0.649 41.450 42.059 0.066 0.000 0.894 233 L HN 0.199 nan 8.230 nan 0.000 0.432 234 V N -0.199 119.713 119.914 -0.004 0.000 2.287 234 V HA -0.302 3.818 4.120 0.000 0.000 0.248 234 V C 2.235 178.333 176.094 0.007 0.000 1.053 234 V CA 1.923 64.201 62.300 -0.036 0.000 1.027 234 V CB -0.536 31.265 31.823 -0.036 0.000 0.646 234 V HN 0.465 nan 8.190 nan 0.000 0.447 235 E N 0.495 120.716 120.200 0.036 0.000 2.338 235 E HA -0.139 4.211 4.350 0.000 0.000 0.197 235 E C 2.062 178.713 176.600 0.085 0.000 1.007 235 E CA 1.249 57.678 56.400 0.048 0.000 0.849 235 E CB -0.136 29.588 29.700 0.041 0.000 0.774 235 E HN 0.743 nan 8.360 nan 0.000 0.506 236 S N -0.960 114.826 115.700 0.144 0.000 2.575 236 S HA 0.205 4.675 4.470 0.000 0.000 0.215 236 S C 1.356 176.168 174.600 0.352 0.000 0.966 236 S CA 0.185 58.530 58.200 0.241 0.000 0.911 236 S CB 0.595 63.981 63.200 0.310 0.000 0.780 236 S HN 0.284 nan 8.310 nan 0.000 0.514 237 G N 0.536 109.438 108.800 0.169 0.000 2.171 237 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 237 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 237 G C 0.187 174.927 174.900 -0.268 0.000 1.039 237 G CA -0.270 44.867 45.100 0.063 0.000 0.759 237 G HN 0.801 nan 8.290 nan 0.000 0.501 238 C N 1.422 120.373 119.300 -0.583 0.000 2.634 238 C HA 0.473 4.933 4.460 0.000 0.000 0.418 238 C C -0.852 173.710 174.990 -0.714 0.000 1.373 238 C CA -1.183 57.040 59.018 -1.325 0.000 1.756 238 C CB -0.191 26.953 27.740 -0.993 0.000 2.589 238 C HN 0.484 nan 8.230 nan 0.000 0.602 239 P HA 0.128 nan 4.420 nan 0.000 0.264 239 P C 0.172 177.306 177.300 -0.276 0.000 1.193 239 P CA 0.488 63.387 63.100 -0.335 0.000 0.763 239 P CB 0.554 32.101 31.700 -0.255 0.000 0.810 240 A N 3.118 125.829 122.820 -0.182 0.000 2.125 240 A HA -0.153 4.167 4.320 0.000 0.000 0.219 240 A C 2.053 179.565 177.584 -0.121 0.000 1.156 240 A CA 1.864 53.817 52.037 -0.139 0.000 0.671 240 A CB -1.256 17.686 19.000 -0.097 0.000 0.794 240 A HN 0.586 nan 8.150 nan 0.000 0.459 241 S N -0.066 115.561 115.700 -0.122 0.000 2.481 241 S HA -0.012 4.458 4.470 0.000 0.000 0.231 241 S C 1.502 176.036 174.600 -0.110 0.000 0.996 241 S CA 1.068 59.208 58.200 -0.100 0.000 0.942 241 S CB -0.573 62.574 63.200 -0.089 0.000 0.768 241 S HN 0.928 nan 8.310 nan 0.000 0.520 242 I N -3.071 117.411 120.570 -0.148 0.000 4.403 242 I HA 0.442 4.612 4.170 0.000 0.000 0.331 242 I C 1.822 177.856 176.117 -0.139 0.000 1.327 242 I CA -0.229 60.989 61.300 -0.137 0.000 1.175 242 I CB 0.199 38.108 38.000 -0.150 0.000 1.165 242 I HN 0.090 nan 8.210 nan 0.000 0.413 243 V N 2.765 122.573 119.914 -0.178 0.000 2.392 243 V HA -0.281 3.839 4.120 0.000 0.000 0.249 243 V C 2.034 178.076 176.094 -0.087 0.000 1.059 243 V CA 2.796 64.998 62.300 -0.162 0.000 1.051 243 V CB -0.774 30.938 31.823 -0.186 0.000 0.658 243 V HN 0.594 nan 8.190 nan 0.000 0.455 244 N N -0.619 118.037 118.700 -0.073 0.000 2.216 244 N HA -0.153 4.587 4.740 0.000 0.000 0.183 244 N C 1.701 177.192 175.510 -0.032 0.000 1.017 244 N CA 1.330 54.351 53.050 -0.047 0.000 0.861 244 N CB -0.081 38.379 38.487 -0.046 0.000 0.986 244 N HN 0.529 nan 8.380 nan 0.000 0.428 245 E N 0.773 120.954 120.200 -0.033 0.000 2.110 245 E HA -0.094 4.256 4.350 0.000 0.000 0.193 245 E C 1.772 178.379 176.600 0.011 0.000 0.988 245 E CA 0.702 57.095 56.400 -0.012 0.000 0.804 245 E CB -0.068 29.623 29.700 -0.016 0.000 0.745 245 E HN 0.324 nan 8.360 nan 0.000 0.458 246 L N 0.223 121.449 121.223 0.005 0.000 2.093 246 L HA -0.140 4.200 4.340 0.000 0.000 0.208 246 L C 2.053 178.956 176.870 0.055 0.000 1.085 246 L CA 0.510 55.374 54.840 0.040 0.000 0.755 246 L CB -0.254 41.827 42.059 0.036 0.000 0.904 246 L HN 0.214 nan 8.230 nan 0.000 0.435 247 I N -0.117 120.468 120.570 0.026 0.000 2.315 247 I HA -0.216 3.954 4.170 0.000 0.000 0.248 247 I C 2.420 178.550 176.117 0.022 0.000 1.117 247 I CA 1.326 62.641 61.300 0.025 0.000 1.404 247 I CB -0.883 37.119 38.000 0.003 0.000 1.071 247 I HN 0.354 nan 8.210 nan 0.000 0.419 248 E N 1.044 121.249 120.200 0.009 0.000 2.049 248 E HA -0.229 4.121 4.350 0.000 0.000 0.198 248 E C 0.949 177.564 176.600 0.025 0.000 1.007 248 E CA 1.223 57.622 56.400 -0.002 0.000 0.809 248 E CB -0.142 29.555 29.700 -0.005 0.000 0.749 248 E HN 0.445 nan 8.360 nan 0.000 0.450 249 N N -0.070 118.680 118.700 0.084 0.000 2.466 249 N HA 0.035 4.775 4.740 0.000 0.000 0.211 249 N C 0.143 175.848 175.510 0.326 0.000 1.256 249 N CA 0.251 53.420 53.050 0.198 0.000 0.840 249 N CB 0.579 39.191 38.487 0.208 0.000 1.079 249 N HN 0.107 nan 8.380 nan 0.000 0.466 250 A N -0.813 122.104 122.820 0.161 0.000 2.348 250 A HA 0.028 4.348 4.320 0.000 0.000 0.224 250 A C 0.429 177.941 177.584 -0.120 0.000 1.227 250 A CA 0.165 52.305 52.037 0.171 0.000 0.885 250 A CB 0.187 19.242 19.000 0.092 0.000 0.933 250 A HN 0.287 nan 8.150 nan 0.000 0.506 251 H N 0.317 119.079 119.070 -0.514 0.000 2.572 251 H HA 0.235 4.791 4.556 0.000 0.000 0.359 251 H C 0.732 175.274 175.328 -1.310 0.000 1.134 251 H CA 0.260 55.847 56.048 -0.768 0.000 1.187 251 H CB 1.624 31.148 29.762 -0.396 0.000 1.597 251 H HN 0.498 nan 8.280 nan 0.000 0.524 252 E N 4.064 123.437 120.200 -1.379 0.000 2.265 252 E HA -0.199 4.151 4.350 0.000 0.000 0.196 252 E C 1.425 177.890 176.600 -0.225 0.000 0.996 252 E CA 0.833 56.668 56.400 -0.942 0.000 0.832 252 E CB -0.035 29.358 29.700 -0.511 0.000 0.756 252 E HN 0.629 nan 8.360 nan 0.000 0.491 253 R N 0.753 121.262 120.500 0.016 0.000 2.241 253 R HA 0.021 4.361 4.340 0.000 0.000 0.224 253 R C 0.873 177.159 176.300 -0.023 0.000 1.101 253 R CA 1.399 57.499 56.100 0.001 0.000 0.995 253 R CB -0.071 30.177 30.300 -0.087 0.000 0.870 253 R HN -0.008 nan 8.270 nan 0.000 0.463 254 S N -0.389 115.281 115.700 -0.051 0.000 2.749 254 S HA 0.200 4.670 4.470 0.000 0.000 0.246 254 S C -1.104 173.618 174.600 0.204 0.000 1.023 254 S CA -0.790 57.432 58.200 0.037 0.000 1.012 254 S CB 0.177 63.383 63.200 0.010 0.000 0.942 254 S HN 0.243 nan 8.310 nan 0.000 0.531 255 W N 3.786 125.110 121.300 0.039 0.000 2.375 255 W HA 0.468 5.128 4.660 -0.000 0.000 0.336 255 W C -2.496 174.046 176.519 0.037 0.000 1.160 255 W CA -2.942 54.419 57.345 0.027 0.000 1.266 255 W CB -0.270 29.196 29.460 0.011 0.000 1.195 255 W HN -0.007 nan 8.180 nan 0.000 0.599 256 P HA 0.092 nan 4.420 nan 0.000 0.274 256 P C 0.350 177.742 177.300 0.153 0.000 1.256 256 P CA 0.072 63.266 63.100 0.156 0.000 0.795 256 P CB 1.025 32.791 31.700 0.111 0.000 1.038 257 Q N 0.403 120.273 119.800 0.117 0.000 2.173 257 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 257 Q C 2.036 178.106 176.000 0.116 0.000 0.989 257 Q CA 2.069 57.935 55.803 0.105 0.000 0.872 257 Q CB -0.864 27.918 28.738 0.073 0.000 0.909 257 Q HN 0.719 nan 8.270 nan 0.000 0.420 258 G N -0.469 108.405 108.800 0.122 0.000 2.848 258 G HA2 0.039 3.999 3.960 0.000 0.000 0.208 258 G HA3 0.039 3.999 3.960 0.000 0.000 0.208 258 G C 0.907 175.944 174.900 0.229 0.000 1.152 258 G CA 0.173 45.365 45.100 0.154 0.000 0.789 258 G HN 0.225 nan 8.290 nan 0.000 0.531 259 L N -1.414 119.917 121.223 0.181 0.000 3.500 259 L HA 0.518 4.858 4.340 0.000 0.000 0.320 259 L C 2.289 179.336 176.870 0.294 0.000 1.205 259 L CA 0.871 55.795 54.840 0.140 0.000 1.117 259 L CB -0.013 41.953 42.059 -0.155 0.000 1.542 259 L HN 0.028 nan 8.230 nan 0.000 0.622 260 A N -0.583 122.404 122.820 0.278 0.000 1.902 260 A HA 0.017 4.337 4.320 0.000 0.000 0.217 260 A C 1.226 178.940 177.584 0.217 0.000 1.181 260 A CA 1.757 53.964 52.037 0.283 0.000 0.623 260 A CB -0.855 18.258 19.000 0.188 0.000 0.818 260 A HN 0.463 nan 8.150 nan 0.000 0.443 261 T N -3.892 110.765 114.554 0.173 0.000 2.925 261 T HA 0.481 4.831 4.350 0.000 0.000 0.285 261 T C 0.840 175.625 174.700 0.141 0.000 1.021 261 T CA -0.182 61.994 62.100 0.127 0.000 1.042 261 T CB 1.391 70.314 68.868 0.091 0.000 1.037 261 T HN 0.218 nan 8.240 nan 0.000 0.481 262 L N 1.100 122.390 121.223 0.111 0.000 2.013 262 L HA -0.064 4.276 4.340 0.000 0.000 0.212 262 L C 2.577 179.511 176.870 0.107 0.000 1.073 262 L CA 2.234 57.141 54.840 0.111 0.000 0.753 262 L CB -0.953 41.153 42.059 0.078 0.000 0.890 262 L HN 1.000 nan 8.230 nan 0.000 0.432 263 E N -1.396 118.853 120.200 0.082 0.000 2.085 263 E HA -0.238 4.112 4.350 0.000 0.000 0.194 263 E C 1.881 178.522 176.600 0.067 0.000 0.994 263 E CA 1.886 58.325 56.400 0.064 0.000 0.801 263 E CB -0.098 29.630 29.700 0.048 0.000 0.743 263 E HN 0.628 nan 8.360 nan 0.000 0.453 264 T N 0.539 115.145 114.554 0.086 0.000 2.746 264 T HA -0.111 4.239 4.350 0.000 0.000 0.267 264 T C 1.836 176.613 174.700 0.128 0.000 1.039 264 T CA 1.215 63.370 62.100 0.092 0.000 1.142 264 T CB -0.175 68.762 68.868 0.115 0.000 0.866 264 T HN 0.193 nan 8.240 nan 0.000 0.444 265 R N 0.838 121.461 120.500 0.205 0.000 2.115 265 R HA -0.035 4.305 4.340 0.000 0.000 0.230 265 R C 2.700 179.119 176.300 0.199 0.000 1.111 265 R CA 1.105 57.402 56.100 0.328 0.000 0.976 265 R CB -0.197 30.304 30.300 0.335 0.000 0.870 265 R HN 0.541 nan 8.270 nan 0.000 0.445 266 Q N 0.231 120.104 119.800 0.122 0.000 2.079 266 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 266 Q C 2.158 178.159 176.000 0.002 0.000 0.974 266 Q CA 1.497 57.342 55.803 0.071 0.000 0.840 266 Q CB -0.090 28.688 28.738 0.065 0.000 0.898 266 Q HN 0.331 nan 8.270 nan 0.000 0.430 267 M N 0.756 120.345 119.600 -0.018 0.000 2.086 267 M HA -0.143 4.337 4.480 0.000 0.000 0.261 267 M C 0.735 176.941 176.300 -0.156 0.000 1.067 267 M CA 1.501 56.761 55.300 -0.066 0.000 1.116 267 M CB 0.147 32.716 32.600 -0.052 0.000 1.348 267 M HN 0.053 nan 8.290 nan 0.000 0.407 268 N N 0.251 118.802 118.700 -0.247 0.000 2.398 268 N HA -0.014 4.726 4.740 0.000 0.000 0.188 268 N C 1.352 176.320 175.510 -0.903 0.000 1.122 268 N CA 0.321 53.054 53.050 -0.528 0.000 0.866 268 N CB -0.507 37.632 38.487 -0.580 0.000 0.970 268 N HN 0.427 nan 8.380 nan 0.000 0.462 269 R N 1.177 121.345 120.500 -0.552 0.000 2.133 269 R HA -0.118 4.222 4.340 0.000 0.000 0.245 269 R C 1.664 177.655 176.300 -0.515 0.000 1.137 269 R CA 1.548 57.392 56.100 -0.427 0.000 0.947 269 R CB 0.112 30.367 30.300 -0.075 0.000 0.865 269 R HN 0.024 nan 8.270 nan 0.000 0.437 270 R N -0.764 119.544 120.500 -0.321 0.000 2.115 270 R HA -0.143 4.197 4.340 0.000 0.000 0.230 270 R C 2.036 178.198 176.300 -0.230 0.000 1.111 270 R CA 1.144 57.117 56.100 -0.211 0.000 0.976 270 R CB -0.719 29.520 30.300 -0.103 0.000 0.870 270 R HN 0.412 nan 8.270 nan 0.000 0.445 271 Y N 0.524 120.542 120.300 -0.470 0.000 2.293 271 Y HA -0.208 4.342 4.550 0.000 0.000 0.291 271 Y C 1.484 177.113 175.900 -0.450 0.000 1.137 271 Y CA 0.987 58.829 58.100 -0.430 0.000 1.202 271 Y CB -0.273 37.920 38.460 -0.445 0.000 0.990 271 Y HN -0.035 nan 8.280 nan 0.000 0.537 272 Y N 0.584 120.506 120.300 -0.630 0.000 2.403 272 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 272 Y C 2.082 177.618 175.900 -0.606 0.000 1.143 272 Y CA 0.958 58.511 58.100 -0.912 0.000 1.257 272 Y CB -0.991 36.561 38.460 -1.514 0.000 0.984 272 Y HN 0.302 nan 8.280 nan 0.000 0.550 273 E N -0.242 119.799 120.200 -0.264 0.000 2.333 273 E HA -0.185 4.165 4.350 0.000 0.000 0.198 273 E C 1.166 177.796 176.600 0.050 0.000 1.007 273 E CA 1.039 57.497 56.400 0.097 0.000 0.845 273 E CB -0.255 29.494 29.700 0.083 0.000 0.766 273 E HN 0.528 nan 8.360 nan 0.000 0.507 274 N N -0.440 118.168 118.700 -0.154 0.000 2.412 274 N HA -0.021 4.719 4.740 0.000 0.000 0.184 274 N C -0.472 175.052 175.510 0.024 0.000 1.101 274 N CA 0.151 53.126 53.050 -0.125 0.000 0.881 274 N CB 0.094 38.403 38.487 -0.297 0.000 0.969 274 N HN 0.076 nan 8.380 nan 0.000 0.459 275 Y N 0.618 120.910 120.300 -0.012 0.000 2.702 275 Y HA -0.004 4.546 4.550 -0.000 0.000 0.336 275 Y C 0.649 176.624 175.900 0.125 0.000 1.235 275 Y CA -0.432 57.698 58.100 0.050 0.000 1.492 275 Y CB 0.374 38.876 38.460 0.070 0.000 1.308 275 Y HN -0.243 nan 8.280 nan 0.000 0.589 276 V N 4.613 124.736 119.914 0.348 0.000 2.353 276 V HA 0.512 4.632 4.120 0.000 0.000 0.264 276 V C 0.188 176.360 176.094 0.130 0.000 1.049 276 V CA -0.699 61.718 62.300 0.196 0.000 0.896 276 V CB 0.076 31.998 31.823 0.164 0.000 1.025 276 V HN 0.827 nan 8.190 nan 0.000 0.475 277 A N 6.616 129.487 122.820 0.086 0.000 2.330 277 A HA 0.843 5.163 4.320 0.000 0.000 0.327 277 A C -0.293 177.276 177.584 -0.024 0.000 1.155 277 A CA -0.804 51.246 52.037 0.022 0.000 0.803 277 A CB 1.107 20.122 19.000 0.024 0.000 1.208 277 A HN 0.575 nan 8.150 nan 0.000 0.477 278 K N 1.170 121.537 120.400 -0.055 0.000 2.207 278 K HA 0.432 4.752 4.320 0.000 0.000 0.255 278 K C -0.397 176.153 176.600 -0.083 0.000 0.941 278 K CA -0.874 55.355 56.287 -0.096 0.000 0.825 278 K CB 1.931 34.329 32.500 -0.170 0.000 1.119 278 K HN 0.745 nan 8.250 nan 0.000 0.430 279 R N 1.775 122.224 120.500 -0.085 0.000 2.438 279 R HA 0.257 4.597 4.340 0.000 0.000 0.287 279 R C -0.263 176.017 176.300 -0.034 0.000 1.077 279 R CA -0.027 56.040 56.100 -0.055 0.000 1.034 279 R CB 0.076 30.343 30.300 -0.055 0.000 0.993 279 R HN 0.567 nan 8.270 nan 0.000 0.459 280 I N 7.788 128.365 120.570 0.011 0.000 2.322 280 I HA 0.238 4.408 4.170 0.000 0.000 0.292 280 I C -1.846 174.292 176.117 0.035 0.000 1.060 280 I CA -2.211 59.120 61.300 0.051 0.000 1.309 280 I CB 1.376 39.424 38.000 0.081 0.000 1.415 280 I HN 0.464 nan 8.210 nan 0.000 0.492 281 P HA 0.046 nan 4.420 nan 0.000 0.264 281 P C 0.881 178.195 177.300 0.024 0.000 1.193 281 P CA 0.581 63.693 63.100 0.021 0.000 0.763 281 P CB 0.661 32.377 31.700 0.027 0.000 0.810 282 G N 1.394 110.202 108.800 0.014 0.000 2.179 282 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 282 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 282 G C 0.110 175.021 174.900 0.019 0.000 0.977 282 G CA 0.030 45.139 45.100 0.015 0.000 0.641 282 G HN 0.509 nan 8.290 nan 0.000 0.533 283 K N -0.227 120.187 120.400 0.023 0.000 2.328 283 K HA 0.502 4.822 4.320 0.000 0.000 0.246 283 K C -0.085 176.535 176.600 0.034 0.000 0.955 283 K CA -0.875 55.431 56.287 0.032 0.000 0.817 283 K CB 1.232 33.757 32.500 0.041 0.000 1.208 283 K HN 0.051 nan 8.250 nan 0.000 0.432 284 Q N 0.963 120.792 119.800 0.048 0.000 3.181 284 Q HA 0.372 4.712 4.340 0.000 0.000 0.293 284 Q C -0.778 175.299 176.000 0.128 0.000 1.406 284 Q CA -0.157 55.686 55.803 0.066 0.000 1.026 284 Q CB 0.121 28.906 28.738 0.079 0.000 1.630 284 Q HN 0.579 nan 8.270 nan 0.000 0.553 285 A N 0.291 123.177 122.820 0.110 0.000 2.566 285 A HA 0.678 4.998 4.320 0.000 0.000 0.297 285 A C -0.759 176.885 177.584 0.099 0.000 1.059 285 A CA -0.660 51.464 52.037 0.144 0.000 0.691 285 A CB 1.338 20.394 19.000 0.093 0.000 1.282 285 A HN 0.207 nan 8.150 nan 0.000 0.401 286 V N -0.380 119.608 119.914 0.122 0.000 2.960 286 V HA 0.950 5.070 4.120 0.000 0.000 0.315 286 V C -0.127 175.995 176.094 0.046 0.000 1.087 286 V CA -0.620 61.712 62.300 0.053 0.000 0.982 286 V CB 1.449 33.283 31.823 0.019 0.000 1.039 286 V HN 1.713 nan 8.190 nan 0.000 0.437 287 V N 0.489 120.415 119.914 0.020 0.000 2.459 287 V HA 0.808 4.928 4.120 0.000 0.000 0.295 287 V C -0.245 175.831 176.094 -0.030 0.000 1.029 287 V CA -0.588 61.728 62.300 0.027 0.000 0.874 287 V CB 1.269 33.152 31.823 0.100 0.000 0.985 287 V HN 0.788 nan 8.190 nan 0.000 0.438 288 V N 6.375 126.244 119.914 -0.075 0.000 2.293 288 V HA 0.415 4.535 4.120 0.000 0.000 0.275 288 V C 0.108 176.178 176.094 -0.039 0.000 1.021 288 V CA -0.363 61.863 62.300 -0.123 0.000 0.815 288 V CB 1.166 32.748 31.823 -0.401 0.000 1.025 288 V HN 0.850 nan 8.190 nan 0.000 0.448 289 M N 2.913 122.525 119.600 0.020 0.000 2.216 289 M HA 0.397 4.877 4.480 0.000 0.000 0.356 289 M C 1.368 177.712 176.300 0.074 0.000 1.205 289 M CA -0.177 55.160 55.300 0.063 0.000 1.122 289 M CB 1.077 33.726 32.600 0.081 0.000 1.571 289 M HN 0.608 nan 8.290 nan 0.000 0.464 290 A N 2.541 125.410 122.820 0.081 0.000 1.933 290 A HA -0.141 4.179 4.320 0.000 0.000 0.218 290 A C 2.109 179.760 177.584 0.112 0.000 1.175 290 A CA 2.062 54.153 52.037 0.091 0.000 0.628 290 A CB -0.987 18.068 19.000 0.092 0.000 0.814 290 A HN 1.013 nan 8.150 nan 0.000 0.444 291 C N -1.231 118.145 119.300 0.127 0.000 2.437 291 C HA 0.107 4.567 4.460 0.000 0.000 0.283 291 C C 1.681 176.743 174.990 0.121 0.000 1.424 291 C CA 0.837 59.939 59.018 0.141 0.000 1.782 291 C CB -1.168 26.675 27.740 0.171 0.000 1.833 291 C HN 0.612 nan 8.230 nan 0.000 0.532 292 E N 0.368 120.639 120.200 0.118 0.000 2.498 292 E HA 0.104 4.454 4.350 0.000 0.000 0.203 292 E C 0.187 176.916 176.600 0.214 0.000 1.013 292 E CA -0.030 56.448 56.400 0.130 0.000 0.927 292 E CB 0.040 29.797 29.700 0.095 0.000 1.012 292 E HN 0.674 nan 8.360 nan 0.000 0.482 293 N N 0.955 119.765 118.700 0.182 0.000 2.451 293 N HA 0.070 4.810 4.740 0.000 0.000 0.271 293 N C 0.424 175.934 175.510 0.001 0.000 1.410 293 N CA 0.147 53.267 53.050 0.116 0.000 0.884 293 N CB 1.065 39.616 38.487 0.106 0.000 1.332 293 N HN 0.038 nan 8.380 nan 0.000 0.498 294 Q N -0.072 119.795 119.800 0.112 0.000 2.291 294 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 294 Q C 1.915 177.948 176.000 0.056 0.000 0.976 294 Q CA 1.157 57.005 55.803 0.076 0.000 0.875 294 Q CB -0.227 28.569 28.738 0.096 0.000 0.927 294 Q HN 0.543 nan 8.270 nan 0.000 0.450 295 H N -1.203 117.889 119.070 0.037 0.000 2.521 295 H HA 0.023 4.579 4.556 -0.000 0.000 0.286 295 H C 1.241 176.589 175.328 0.034 0.000 1.034 295 H CA 0.920 56.985 56.048 0.027 0.000 1.278 295 H CB 0.013 29.781 29.762 0.010 0.000 1.386 295 H HN 0.213 nan 8.280 nan 0.000 0.567 296 M N 0.850 120.176 119.600 -0.458 0.000 2.334 296 M HA 0.195 4.675 4.480 0.000 0.000 0.266 296 M C 0.959 177.252 176.300 -0.012 0.000 1.082 296 M CA 1.136 56.248 55.300 -0.314 0.000 1.141 296 M CB -0.200 32.102 32.600 -0.496 0.000 1.380 296 M HN 0.528 nan 8.290 nan 0.000 0.440 297 G N 1.365 110.156 108.800 -0.015 0.000 2.525 297 G HA2 -0.091 3.869 3.960 0.000 0.000 0.685 297 G HA3 -0.091 3.869 3.960 0.000 0.000 0.685 297 G C -0.258 174.662 174.900 0.033 0.000 1.285 297 G CA -0.136 44.979 45.100 0.025 0.000 0.849 297 G HN 0.394 nan 8.290 nan 0.000 0.653 298 D N -0.528 119.894 120.400 0.037 0.000 2.312 298 D HA -0.007 4.633 4.640 0.000 0.000 0.211 298 D C 1.381 177.714 176.300 0.055 0.000 0.964 298 D CA 1.426 55.454 54.000 0.045 0.000 0.877 298 D CB 0.118 40.943 40.800 0.041 0.000 0.924 298 D HN 0.532 nan 8.370 nan 0.000 0.515 299 D N -0.378 120.055 120.400 0.055 0.000 2.325 299 D HA -0.028 4.612 4.640 0.000 0.000 0.225 299 D C 1.125 177.480 176.300 0.091 0.000 1.096 299 D CA -0.005 54.036 54.000 0.068 0.000 0.844 299 D CB 0.119 40.952 40.800 0.055 0.000 0.925 299 D HN 0.217 nan 8.370 nan 0.000 0.513 300 M N 0.061 119.719 119.600 0.096 0.000 2.393 300 M HA 0.240 4.720 4.480 0.000 0.000 0.270 300 M C 0.029 176.428 176.300 0.166 0.000 1.127 300 M CA 0.012 55.397 55.300 0.142 0.000 1.104 300 M CB 1.817 34.476 32.600 0.099 0.000 1.523 300 M HN -0.069 nan 8.290 nan 0.000 0.546 301 V N 1.713 121.691 119.914 0.105 0.000 3.000 301 V HA 0.420 4.540 4.120 0.000 0.000 0.300 301 V C -1.793 174.341 176.094 0.066 0.000 1.251 301 V CA -0.570 61.776 62.300 0.076 0.000 0.972 301 V CB 2.685 34.563 31.823 0.093 0.000 1.065 301 V HN 0.495 nan 8.190 nan 0.000 0.431 302 Q N 2.984 122.822 119.800 0.062 0.000 2.413 302 Q HA 0.752 5.092 4.340 0.000 0.000 0.276 302 Q C -1.152 174.886 176.000 0.064 0.000 1.099 302 Q CA -0.984 54.860 55.803 0.067 0.000 0.814 302 Q CB 2.730 31.513 28.738 0.075 0.000 1.379 302 Q HN 0.610 nan 8.270 nan 0.000 0.436 303 E N 2.326 122.565 120.200 0.066 0.000 2.392 303 E HA 0.054 4.404 4.350 0.000 0.000 0.264 303 E C -1.545 175.079 176.600 0.040 0.000 1.024 303 E CA -1.152 55.284 56.400 0.060 0.000 0.903 303 E CB 0.601 30.346 29.700 0.075 0.000 0.963 303 E HN 0.487 nan 8.360 nan 0.000 0.432 304 P HA 0.132 nan 4.420 nan 0.000 0.230 304 P C 0.058 177.388 177.300 0.050 0.000 1.168 304 P CA 0.472 63.580 63.100 0.013 0.000 0.793 304 P CB 0.691 32.374 31.700 -0.027 0.000 0.851 305 G N -1.017 107.816 108.800 0.054 0.000 2.320 305 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 305 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 305 G C -2.286 172.644 174.900 0.049 0.000 1.306 305 G CA -0.759 44.373 45.100 0.053 0.000 0.836 305 G HN 0.058 nan 8.290 nan 0.000 0.517 306 L N -0.382 120.846 121.223 0.008 0.000 2.341 306 L HA 0.772 5.112 4.340 0.000 0.000 0.267 306 L C -0.402 176.482 176.870 0.023 0.000 1.009 306 L CA -1.275 53.572 54.840 0.012 0.000 0.819 306 L CB 2.293 44.245 42.059 -0.178 0.000 1.323 306 L HN 0.356 nan 8.230 nan 0.000 0.425 307 V N 2.483 122.471 119.914 0.124 0.000 2.459 307 V HA 0.491 4.611 4.120 0.000 0.000 0.295 307 V C -0.148 176.031 176.094 0.143 0.000 1.029 307 V CA -0.327 62.040 62.300 0.113 0.000 0.874 307 V CB 1.819 33.719 31.823 0.128 0.000 0.985 307 V HN 0.679 nan 8.190 nan 0.000 0.438 308 M N 5.652 125.280 119.600 0.046 0.000 2.190 308 M HA 0.579 5.059 4.480 0.000 0.000 0.312 308 M C -1.098 175.146 176.300 -0.092 0.000 0.990 308 M CA -0.248 55.026 55.300 -0.042 0.000 0.927 308 M CB 1.961 34.471 32.600 -0.150 0.000 1.571 308 M HN 0.449 nan 8.290 nan 0.000 0.427 309 I N 3.205 123.650 120.570 -0.209 0.000 2.392 309 I HA 0.495 4.665 4.170 0.000 0.000 0.295 309 I C -1.025 174.837 176.117 -0.425 0.000 0.985 309 I CA -0.349 60.859 61.300 -0.152 0.000 1.221 309 I CB 1.099 39.062 38.000 -0.062 0.000 1.366 309 I HN 0.487 nan 8.210 nan 0.000 0.467 310 F N 2.686 122.601 119.950 -0.059 0.000 2.561 310 F HA 0.514 5.041 4.527 -0.000 0.000 0.321 310 F C 1.044 176.790 175.800 -0.091 0.000 1.065 310 F CA -0.611 57.324 58.000 -0.109 0.000 0.934 310 F CB 1.856 40.740 39.000 -0.193 0.000 1.215 310 F HN 0.470 nan 8.300 nan 0.000 0.471 311 A N 0.659 123.507 122.820 0.047 0.000 1.930 311 A HA 0.029 4.349 4.320 0.000 0.000 0.217 311 A C 0.399 178.063 177.584 0.133 0.000 1.175 311 A CA 1.772 53.843 52.037 0.057 0.000 0.627 311 A CB -0.730 18.304 19.000 0.057 0.000 0.815 311 A HN 0.844 nan 8.150 nan 0.000 0.443 312 H N -6.726 112.394 119.070 0.084 0.000 2.904 312 H HA 0.406 4.962 4.556 0.000 0.000 0.290 312 H C 0.437 175.736 175.328 -0.048 0.000 1.437 312 H CA -0.300 55.759 56.048 0.018 0.000 1.147 312 H CB 0.332 30.098 29.762 0.007 0.000 1.824 312 H HN 1.155 nan 8.280 nan 0.000 0.505 313 G N -0.195 108.645 108.800 0.067 0.000 2.157 313 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 313 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 313 G C -0.169 174.587 174.900 -0.239 0.000 0.982 313 G CA 0.124 45.185 45.100 -0.066 0.000 0.650 313 G HN 0.583 nan 8.290 nan 0.000 0.527 314 V N 1.001 120.773 119.914 -0.237 0.000 2.488 314 V HA 0.544 4.664 4.120 0.000 0.000 0.277 314 V C 0.455 176.457 176.094 -0.153 0.000 1.046 314 V CA 0.046 62.181 62.300 -0.275 0.000 0.986 314 V CB 1.371 33.048 31.823 -0.243 0.000 0.989 314 V HN 0.408 nan 8.190 nan 0.000 0.475 315 E N 2.812 122.921 120.200 -0.152 0.000 2.312 315 E HA 0.457 4.807 4.350 0.000 0.000 0.267 315 E C -0.855 175.696 176.600 -0.082 0.000 0.894 315 E CA -0.879 55.464 56.400 -0.096 0.000 0.773 315 E CB 2.403 32.053 29.700 -0.083 0.000 1.241 315 E HN 0.686 nan 8.360 nan 0.000 0.432 316 E N 1.602 121.767 120.200 -0.059 0.000 2.366 316 E HA 0.299 4.649 4.350 0.000 0.000 0.266 316 E C -0.099 176.474 176.600 -0.044 0.000 1.051 316 E CA 0.026 56.396 56.400 -0.049 0.000 0.884 316 E CB 0.784 30.461 29.700 -0.038 0.000 1.006 316 E HN 0.315 nan 8.360 nan 0.000 0.417 317 I N 0.000 120.546 120.570 -0.041 0.000 2.984 317 I HA 0.000 4.170 4.170 0.000 0.000 0.288 317 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 317 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494