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 3eyb_1_B DATA FIRST_RESID 266 DATA SEQUENCE DMPVEKIQEA EMAVEPXXXX XXXXXXXXXX XXXXXXDKQL VTLVEWAKRI DATA SEQUENCE PHFSDLPIDD QVILLRAGWN ELLIAAFSHR SIDVKDGILL ASGLHVHRSS DATA SEQUENCE AHQAGVGTIF DRVLTELVAK MRDMKMDKTE LGCLRAIVLF NPDAKGLTDP DATA SEQUENCE SLVESLREKV YASLEEYCKQ QYPEQPGRFA KLLLRLPALR SIGLKCLEHL DATA SEQUENCE FFFKLIGDTP IDTFLMEML 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 266 D HA 0.000 nan 4.640 nan 0.000 0.175 266 D C 0.000 176.387 176.300 0.144 0.000 2.045 266 D CA 0.000 54.059 54.000 0.099 0.000 0.868 266 D CB 0.000 40.830 40.800 0.051 0.000 0.688 267 M N 1.479 121.122 119.600 0.072 0.000 2.389 267 M HA 0.408 4.888 4.480 0.000 0.000 0.206 267 M C -2.841 173.475 176.300 0.027 0.000 0.976 267 M CA -2.268 53.073 55.300 0.068 0.000 0.648 267 M CB 1.563 34.206 32.600 0.072 0.000 1.474 267 M HN 0.305 nan 8.290 nan 0.000 0.398 268 P HA 0.079 nan 4.420 nan 0.000 0.271 268 P C 1.103 178.388 177.300 -0.025 0.000 1.233 268 P CA -0.107 62.989 63.100 -0.006 0.000 0.764 268 P CB 0.641 32.332 31.700 -0.015 0.000 0.825 269 V N 3.053 122.948 119.914 -0.033 0.000 2.317 269 V HA -0.295 3.825 4.120 0.000 0.000 0.251 269 V C 2.287 178.311 176.094 -0.116 0.000 1.065 269 V CA 2.167 64.407 62.300 -0.100 0.000 1.049 269 V CB -1.625 30.092 31.823 -0.177 0.000 0.651 269 V HN 0.504 nan 8.190 nan 0.000 0.450 270 E N 2.189 122.345 120.200 -0.073 0.000 2.204 270 E HA -0.211 4.139 4.350 0.000 0.000 0.195 270 E C 2.186 178.756 176.600 -0.051 0.000 0.990 270 E CA 2.080 58.447 56.400 -0.055 0.000 0.821 270 E CB -0.766 28.922 29.700 -0.020 0.000 0.750 270 E HN 0.687 nan 8.360 nan 0.000 0.477 271 K N 1.740 122.108 120.400 -0.053 0.000 2.155 271 K HA 0.024 4.344 4.320 0.000 0.000 0.203 271 K C 2.155 178.708 176.600 -0.077 0.000 1.052 271 K CA 1.258 57.508 56.287 -0.062 0.000 0.948 271 K CB -0.634 31.824 32.500 -0.070 0.000 0.728 271 K HN 0.102 nan 8.250 nan 0.000 0.448 272 I N 1.293 121.818 120.570 -0.075 0.000 2.233 272 I HA -0.184 3.987 4.170 0.000 0.000 0.243 272 I C 3.283 179.382 176.117 -0.029 0.000 1.093 272 I CA 1.765 63.024 61.300 -0.069 0.000 1.380 272 I CB -1.464 36.508 38.000 -0.046 0.000 1.067 272 I HN 0.580 nan 8.210 nan 0.000 0.413 273 Q N 1.224 120.992 119.800 -0.053 0.000 2.112 273 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 273 Q C 2.332 178.331 176.000 -0.002 0.000 0.987 273 Q CA 2.828 58.610 55.803 -0.036 0.000 0.858 273 Q CB -1.684 27.017 28.738 -0.061 0.000 0.905 273 Q HN 0.699 nan 8.270 nan 0.000 0.420 274 E N 0.247 120.438 120.200 -0.014 0.000 2.077 274 E HA 0.148 4.499 4.350 0.000 0.000 0.193 274 E C 2.480 179.086 176.600 0.009 0.000 0.989 274 E CA 2.136 58.533 56.400 -0.005 0.000 0.800 274 E CB -1.010 28.677 29.700 -0.022 0.000 0.746 274 E HN 1.133 nan 8.360 nan 0.000 0.452 275 A N 0.943 123.757 122.820 -0.010 0.000 1.902 275 A HA -0.209 4.111 4.320 0.000 0.000 0.217 275 A C 2.203 179.909 177.584 0.204 0.000 1.181 275 A CA 1.745 53.782 52.037 -0.001 0.000 0.623 275 A CB -0.217 18.649 19.000 -0.224 0.000 0.818 275 A HN 0.444 nan 8.150 nan 0.000 0.443 276 E N -0.699 119.632 120.200 0.218 0.000 2.077 276 E HA -0.166 4.184 4.350 0.000 0.000 0.193 276 E C 2.084 178.747 176.600 0.105 0.000 0.989 276 E CA 1.151 57.668 56.400 0.195 0.000 0.800 276 E CB -0.355 29.403 29.700 0.098 0.000 0.746 276 E HN 0.506 nan 8.360 nan 0.000 0.452 277 M N 0.204 119.848 119.600 0.074 0.000 2.099 277 M HA -0.024 4.456 4.480 0.000 0.000 0.262 277 M C 2.409 178.740 176.300 0.052 0.000 1.067 277 M CA 1.072 56.403 55.300 0.052 0.000 1.124 277 M CB -1.360 31.262 32.600 0.037 0.000 1.353 277 M HN 0.018 nan 8.290 nan 0.000 0.410 278 A N -0.074 122.779 122.820 0.055 0.000 2.042 278 A HA -0.066 4.255 4.320 0.000 0.000 0.222 278 A C 2.030 179.649 177.584 0.058 0.000 1.167 278 A CA 2.205 54.270 52.037 0.048 0.000 0.649 278 A CB -1.230 17.793 19.000 0.039 0.000 0.809 278 A HN 0.469 nan 8.150 nan 0.000 0.457 279 V N -2.030 117.931 119.914 0.078 0.000 3.427 279 V HA 0.546 4.666 4.120 0.000 0.000 0.305 279 V C 0.761 176.878 176.094 0.038 0.000 1.412 279 V CA 0.966 63.306 62.300 0.066 0.000 1.086 279 V CB -1.194 30.688 31.823 0.098 0.000 0.964 279 V HN 0.557 nan 8.190 nan 0.000 0.439 280 E N 1.368 121.591 120.200 0.038 0.000 2.324 280 E HA 0.533 4.883 4.350 0.000 0.000 0.271 280 E C -0.879 175.737 176.600 0.026 0.000 1.028 280 E CA -0.425 55.992 56.400 0.029 0.000 0.890 280 E CB -0.983 28.739 29.700 0.036 0.000 1.004 280 E HN 0.987 nan 8.360 nan 0.000 0.431 303 K N 1.349 121.779 120.400 0.049 0.000 2.148 303 K HA -0.042 4.278 4.320 0.000 0.000 0.204 303 K C 1.938 178.582 176.600 0.074 0.000 1.050 303 K CA 1.558 57.887 56.287 0.070 0.000 0.942 303 K CB 0.056 32.584 32.500 0.047 0.000 0.724 303 K HN 0.078 nan 8.250 nan 0.000 0.446 304 Q N 0.310 120.145 119.800 0.059 0.000 2.045 304 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 304 Q C 2.009 178.068 176.000 0.098 0.000 0.991 304 Q CA 1.695 57.537 55.803 0.065 0.000 0.851 304 Q CB -0.207 28.571 28.738 0.066 0.000 0.911 304 Q HN 0.274 nan 8.270 nan 0.000 0.418 305 L N 0.120 121.425 121.223 0.137 0.000 2.013 305 L HA -0.210 4.130 4.340 0.000 0.000 0.212 305 L C 2.350 179.314 176.870 0.157 0.000 1.073 305 L CA 1.589 56.541 54.840 0.186 0.000 0.753 305 L CB -1.123 41.114 42.059 0.296 0.000 0.890 305 L HN 0.183 nan 8.230 nan 0.000 0.432 306 V N -0.416 119.589 119.914 0.153 0.000 2.295 306 V HA -0.294 3.826 4.120 0.000 0.000 0.246 306 V C 2.771 178.910 176.094 0.075 0.000 1.049 306 V CA 2.183 64.539 62.300 0.094 0.000 1.024 306 V CB -0.714 31.167 31.823 0.096 0.000 0.648 306 V HN 0.649 nan 8.190 nan 0.000 0.447 307 T N -1.543 113.056 114.554 0.076 0.000 2.951 307 T HA -0.100 4.250 4.350 0.000 0.000 0.268 307 T C 1.926 176.680 174.700 0.090 0.000 1.073 307 T CA 1.152 63.293 62.100 0.069 0.000 1.134 307 T CB -0.168 68.728 68.868 0.047 0.000 0.884 307 T HN 0.332 nan 8.240 nan 0.000 0.479 308 L N 0.783 122.057 121.223 0.084 0.000 1.994 308 L HA -0.042 4.298 4.340 0.000 0.000 0.208 308 L C 2.771 179.743 176.870 0.169 0.000 1.071 308 L CA 1.583 56.487 54.840 0.106 0.000 0.745 308 L CB -0.466 41.654 42.059 0.102 0.000 0.892 308 L HN 0.239 nan 8.230 nan 0.000 0.431 309 V N 0.220 120.198 119.914 0.106 0.000 2.343 309 V HA -0.255 3.865 4.120 0.000 0.000 0.247 309 V C 2.991 179.114 176.094 0.049 0.000 1.051 309 V CA 2.129 64.467 62.300 0.064 0.000 1.036 309 V CB -1.330 30.510 31.823 0.029 0.000 0.654 309 V HN 0.639 nan 8.190 nan 0.000 0.451 310 E N -0.368 119.872 120.200 0.066 0.000 2.085 310 E HA -0.360 3.990 4.350 0.000 0.000 0.194 310 E C 1.745 178.380 176.600 0.057 0.000 0.994 310 E CA 1.849 58.280 56.400 0.052 0.000 0.801 310 E CB -1.110 28.624 29.700 0.056 0.000 0.743 310 E HN 0.830 nan 8.360 nan 0.000 0.453 311 W N 1.007 122.251 121.300 -0.092 0.000 2.332 311 W HA -0.051 4.609 4.660 0.000 0.000 0.321 311 W C 2.747 179.148 176.519 -0.196 0.000 1.219 311 W CA 2.735 60.005 57.345 -0.125 0.000 1.277 311 W CB -0.464 28.919 29.460 -0.128 0.000 1.161 311 W HN 0.373 nan 8.180 nan 0.000 0.476 312 A N 0.679 123.317 122.820 -0.303 0.000 1.917 312 A HA -0.302 4.018 4.320 0.000 0.000 0.219 312 A C 1.929 179.101 177.584 -0.688 0.000 1.182 312 A CA 2.473 53.953 52.037 -0.928 0.000 0.633 312 A CB -0.956 17.461 19.000 -0.972 0.000 0.819 312 A HN 0.446 nan 8.150 nan 0.000 0.448 313 K N -0.798 119.449 120.400 -0.255 0.000 2.152 313 K HA -0.112 4.208 4.320 0.000 0.000 0.206 313 K C 1.968 178.509 176.600 -0.099 0.000 1.048 313 K CA 1.495 57.769 56.287 -0.021 0.000 0.933 313 K CB -0.132 32.382 32.500 0.023 0.000 0.721 313 K HN 0.456 nan 8.250 nan 0.000 0.447 314 R N 0.154 120.522 120.500 -0.221 0.000 2.313 314 R HA 0.090 4.430 4.340 0.000 0.000 0.199 314 R C -0.166 175.951 176.300 -0.305 0.000 0.958 314 R CA 0.029 55.999 56.100 -0.217 0.000 1.047 314 R CB 0.059 30.252 30.300 -0.180 0.000 0.955 314 R HN 0.024 nan 8.270 nan 0.000 0.481 315 I N 2.634 122.937 120.570 -0.444 0.000 2.396 315 I HA 0.099 4.269 4.170 0.000 0.000 0.289 315 I C -2.063 173.996 176.117 -0.098 0.000 1.056 315 I CA -2.569 58.507 61.300 -0.374 0.000 1.365 315 I CB 0.686 38.288 38.000 -0.664 0.000 1.407 315 I HN -0.249 nan 8.210 nan 0.000 0.509 316 P HA -0.085 nan 4.420 nan 0.000 0.259 316 P C -0.137 177.165 177.300 0.002 0.000 1.163 316 P CA 0.961 63.961 63.100 -0.167 0.000 0.760 316 P CB 0.022 31.624 31.700 -0.163 0.000 0.762 317 H N -0.507 118.619 119.070 0.094 0.000 4.291 317 H HA -0.261 4.295 4.556 0.000 0.000 0.127 317 H C 1.026 176.435 175.328 0.134 0.000 0.703 317 H CA 1.036 57.127 56.048 0.073 0.000 1.250 317 H CB -2.214 27.548 29.762 0.000 0.000 0.705 317 H HN 0.429 nan 8.280 nan 0.000 0.553 318 F N 2.316 122.403 119.950 0.228 0.000 2.065 318 F HA -0.262 4.265 4.527 0.000 0.000 0.298 318 F C 2.246 178.113 175.800 0.113 0.000 1.112 318 F CA 2.229 60.370 58.000 0.236 0.000 1.212 318 F CB -0.333 38.696 39.000 0.048 0.000 0.975 318 F HN 0.170 nan 8.300 nan 0.000 0.476 319 S N -0.157 115.581 115.700 0.063 0.000 2.442 319 S HA -0.183 4.288 4.470 0.000 0.000 0.236 319 S C 1.340 175.894 174.600 -0.077 0.000 1.007 319 S CA 1.215 59.392 58.200 -0.039 0.000 0.965 319 S CB -0.500 62.733 63.200 0.055 0.000 0.773 319 S HN 0.477 nan 8.310 nan 0.000 0.504 320 D N 0.765 121.149 120.400 -0.027 0.000 2.347 320 D HA 0.107 4.747 4.640 0.000 0.000 0.215 320 D C 0.263 176.517 176.300 -0.077 0.000 0.976 320 D CA 0.175 54.161 54.000 -0.024 0.000 0.884 320 D CB -0.209 40.620 40.800 0.048 0.000 0.915 320 D HN 0.216 nan 8.370 nan 0.000 0.526 321 L N 2.214 123.348 121.223 -0.148 0.000 2.467 321 L HA 0.151 4.491 4.340 0.000 0.000 0.270 321 L C -1.798 174.983 176.870 -0.149 0.000 1.205 321 L CA -1.715 53.025 54.840 -0.166 0.000 0.828 321 L CB -0.338 41.570 42.059 -0.251 0.000 1.101 321 L HN -0.107 nan 8.230 nan 0.000 0.479 322 P HA -0.006 nan 4.420 nan 0.000 0.269 322 P C 1.039 178.283 177.300 -0.093 0.000 1.209 322 P CA -0.178 62.873 63.100 -0.081 0.000 0.776 322 P CB 0.759 32.426 31.700 -0.055 0.000 0.876 323 I N 2.277 122.803 120.570 -0.074 0.000 2.208 323 I HA -0.247 3.923 4.170 0.000 0.000 0.245 323 I C 1.494 177.585 176.117 -0.043 0.000 1.097 323 I CA 1.875 63.134 61.300 -0.067 0.000 1.363 323 I CB -0.512 37.462 38.000 -0.042 0.000 1.051 323 I HN 0.216 nan 8.210 nan 0.000 0.413 324 D N 0.651 121.035 120.400 -0.027 0.000 2.149 324 D HA -0.186 4.454 4.640 0.000 0.000 0.198 324 D C 1.695 177.996 176.300 0.002 0.000 0.990 324 D CA 1.446 55.442 54.000 -0.006 0.000 0.839 324 D CB -0.342 40.457 40.800 -0.003 0.000 0.948 324 D HN 0.451 nan 8.370 nan 0.000 0.460 325 D N 0.725 121.114 120.400 -0.017 0.000 2.144 325 D HA -0.095 4.545 4.640 0.000 0.000 0.200 325 D C 2.167 178.471 176.300 0.006 0.000 0.978 325 D CA 0.593 54.592 54.000 -0.002 0.000 0.833 325 D CB -0.230 40.557 40.800 -0.022 0.000 0.961 325 D HN 0.357 nan 8.370 nan 0.000 0.470 326 Q N 0.239 119.993 119.800 -0.076 0.000 2.124 326 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 326 Q C 2.323 178.422 176.000 0.164 0.000 0.977 326 Q CA 0.881 56.641 55.803 -0.070 0.000 0.850 326 Q CB 0.006 28.599 28.738 -0.243 0.000 0.901 326 Q HN 0.187 nan 8.270 nan 0.000 0.429 327 V N 1.307 121.275 119.914 0.091 0.000 2.270 327 V HA -0.255 3.865 4.120 0.000 0.000 0.245 327 V C 2.225 178.386 176.094 0.113 0.000 1.043 327 V CA 1.540 63.900 62.300 0.099 0.000 1.014 327 V CB -0.507 31.349 31.823 0.055 0.000 0.645 327 V HN 0.339 nan 8.190 nan 0.000 0.447 328 I N -0.191 120.436 120.570 0.095 0.000 2.118 328 I HA -0.304 3.866 4.170 0.000 0.000 0.241 328 I C 2.379 178.581 176.117 0.141 0.000 1.070 328 I CA 1.854 63.214 61.300 0.100 0.000 1.327 328 I CB -0.470 37.577 38.000 0.080 0.000 1.034 328 I HN 0.269 nan 8.210 nan 0.000 0.405 329 L N 0.105 121.437 121.223 0.182 0.000 2.131 329 L HA -0.209 4.131 4.340 0.000 0.000 0.210 329 L C 2.516 179.520 176.870 0.223 0.000 1.092 329 L CA 1.136 56.110 54.840 0.225 0.000 0.759 329 L CB -0.447 41.800 42.059 0.313 0.000 0.903 329 L HN 0.274 nan 8.230 nan 0.000 0.435 330 L N -0.745 120.621 121.223 0.237 0.000 2.044 330 L HA -0.156 4.184 4.340 0.000 0.000 0.205 330 L C 2.811 179.813 176.870 0.220 0.000 1.075 330 L CA 1.033 56.002 54.840 0.214 0.000 0.747 330 L CB -0.395 41.785 42.059 0.201 0.000 0.903 330 L HN 0.178 nan 8.230 nan 0.000 0.435 331 R N 0.023 120.618 120.500 0.158 0.000 2.127 331 R HA -0.175 4.166 4.340 0.000 0.000 0.238 331 R C 2.179 178.619 176.300 0.232 0.000 1.134 331 R CA 1.358 57.530 56.100 0.120 0.000 0.975 331 R CB -0.114 30.218 30.300 0.054 0.000 0.865 331 R HN 0.377 nan 8.270 nan 0.000 0.447 332 A N -0.671 122.275 122.820 0.210 0.000 1.898 332 A HA 0.058 4.378 4.320 0.000 0.000 0.214 332 A C 2.113 179.823 177.584 0.211 0.000 1.183 332 A CA 1.277 53.435 52.037 0.201 0.000 0.622 332 A CB -0.491 18.595 19.000 0.143 0.000 0.824 332 A HN 0.497 nan 8.150 nan 0.000 0.444 333 G N -1.803 107.112 108.800 0.192 0.000 2.838 333 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 333 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 333 G C 1.180 176.118 174.900 0.064 0.000 1.153 333 G CA 0.667 45.825 45.100 0.097 0.000 0.778 333 G HN 0.759 nan 8.290 nan 0.000 0.539 334 W N 3.821 125.111 121.300 -0.016 0.000 2.290 334 W HA -0.354 4.306 4.660 0.000 0.000 0.318 334 W C 2.005 178.480 176.519 -0.074 0.000 1.248 334 W CA 2.233 59.557 57.345 -0.036 0.000 1.263 334 W CB -0.368 29.092 29.460 -0.000 0.000 1.147 334 W HN 0.291 nan 8.180 nan 0.000 0.494 335 N N 0.577 118.498 118.700 -1.299 0.000 2.216 335 N HA -0.195 4.545 4.740 0.000 0.000 0.183 335 N C 1.522 176.619 175.510 -0.687 0.000 1.017 335 N CA 2.109 54.326 53.050 -1.389 0.000 0.861 335 N CB -1.263 36.316 38.487 -1.514 0.000 0.986 335 N HN 0.537 nan 8.380 nan 0.000 0.428 336 E N 0.321 120.238 120.200 -0.472 0.000 2.110 336 E HA 0.024 4.375 4.350 0.000 0.000 0.193 336 E C 2.048 178.427 176.600 -0.369 0.000 0.988 336 E CA 0.667 56.855 56.400 -0.353 0.000 0.804 336 E CB -0.034 29.529 29.700 -0.229 0.000 0.745 336 E HN 0.330 nan 8.360 nan 0.000 0.458 337 L N 0.140 121.154 121.223 -0.349 0.000 2.056 337 L HA -0.173 4.167 4.340 0.000 0.000 0.207 337 L C 2.296 178.902 176.870 -0.440 0.000 1.078 337 L CA 0.799 55.411 54.840 -0.379 0.000 0.749 337 L CB -0.252 41.616 42.059 -0.317 0.000 0.901 337 L HN 0.192 nan 8.230 nan 0.000 0.433 338 L N -0.561 120.412 121.223 -0.417 0.000 2.072 338 L HA -0.187 4.153 4.340 0.000 0.000 0.205 338 L C 2.449 178.920 176.870 -0.665 0.000 1.079 338 L CA 1.178 55.792 54.840 -0.376 0.000 0.752 338 L CB -0.327 41.594 42.059 -0.230 0.000 0.906 338 L HN 0.171 nan 8.230 nan 0.000 0.436 339 I N -0.045 120.024 120.570 -0.836 0.000 2.179 339 I HA -0.302 3.868 4.170 0.000 0.000 0.242 339 I C 2.799 178.245 176.117 -1.117 0.000 1.088 339 I CA 1.255 61.710 61.300 -1.410 0.000 1.357 339 I CB -0.502 37.037 38.000 -0.769 0.000 1.051 339 I HN 0.205 nan 8.210 nan 0.000 0.409 340 A N 0.728 123.166 122.820 -0.636 0.000 1.902 340 A HA -0.160 4.161 4.320 0.000 0.000 0.217 340 A C 2.546 179.914 177.584 -0.361 0.000 1.181 340 A CA 1.881 53.665 52.037 -0.422 0.000 0.623 340 A CB -0.840 17.963 19.000 -0.329 0.000 0.818 340 A HN 0.435 nan 8.150 nan 0.000 0.443 341 A N 0.158 122.737 122.820 -0.400 0.000 1.858 341 A HA -0.003 4.317 4.320 0.000 0.000 0.216 341 A C 1.992 179.502 177.584 -0.123 0.000 1.190 341 A CA 1.819 53.705 52.037 -0.253 0.000 0.617 341 A CB -0.989 17.849 19.000 -0.270 0.000 0.827 341 A HN 1.067 nan 8.150 nan 0.000 0.443 342 F N 0.383 120.270 119.950 -0.105 0.000 2.293 342 F HA 0.029 4.557 4.527 0.000 0.000 0.300 342 F C 2.052 177.802 175.800 -0.084 0.000 1.086 342 F CA 0.924 58.871 58.000 -0.088 0.000 1.375 342 F CB -1.333 37.616 39.000 -0.086 0.000 1.045 342 F HN 0.078 nan 8.300 nan 0.000 0.516 343 S N 0.063 115.766 115.700 0.005 0.000 2.356 343 S HA -0.238 4.232 4.470 0.000 0.000 0.223 343 S C 2.046 176.662 174.600 0.027 0.000 1.032 343 S CA 1.344 59.564 58.200 0.034 0.000 1.005 343 S CB -0.905 62.228 63.200 -0.111 0.000 0.867 343 S HN 0.662 nan 8.310 nan 0.000 0.449 344 H N 1.553 120.577 119.070 -0.077 0.000 2.290 344 H HA -0.015 4.541 4.556 0.000 0.000 0.298 344 H C 2.472 177.785 175.328 -0.024 0.000 1.087 344 H CA 1.687 57.702 56.048 -0.055 0.000 1.291 344 H CB -0.163 29.554 29.762 -0.075 0.000 1.369 344 H HN 0.218 nan 8.280 nan 0.000 0.492 345 R N 0.161 120.650 120.500 -0.019 0.000 2.185 345 R HA -0.097 4.243 4.340 0.000 0.000 0.247 345 R C 1.910 178.156 176.300 -0.090 0.000 1.159 345 R CA 1.586 57.655 56.100 -0.052 0.000 0.988 345 R CB 0.058 30.373 30.300 0.025 0.000 0.871 345 R HN 0.209 nan 8.270 nan 0.000 0.458 346 S N 0.014 115.677 115.700 -0.062 0.000 2.575 346 S HA 0.091 4.561 4.470 0.000 0.000 0.215 346 S C 1.503 176.061 174.600 -0.070 0.000 0.966 346 S CA -0.188 57.977 58.200 -0.059 0.000 0.911 346 S CB 0.129 63.321 63.200 -0.015 0.000 0.780 346 S HN 0.281 nan 8.310 nan 0.000 0.514 347 I N 2.146 122.643 120.570 -0.122 0.000 2.185 347 I HA -0.299 3.871 4.170 0.000 0.000 0.246 347 I C 1.621 177.697 176.117 -0.069 0.000 1.088 347 I CA 1.480 62.712 61.300 -0.115 0.000 1.347 347 I CB -0.032 37.845 38.000 -0.205 0.000 1.041 347 I HN 0.269 nan 8.210 nan 0.000 0.415 348 D N -0.271 120.087 120.400 -0.069 0.000 2.301 348 D HA 0.052 4.692 4.640 0.000 0.000 0.206 348 D C 0.722 177.021 176.300 -0.002 0.000 0.979 348 D CA 0.334 54.315 54.000 -0.031 0.000 0.874 348 D CB 0.112 40.894 40.800 -0.031 0.000 0.968 348 D HN 0.080 nan 8.370 nan 0.000 0.510 349 V N 2.964 122.873 119.914 -0.008 0.000 2.557 349 V HA -0.084 4.037 4.120 0.000 0.000 0.301 349 V C 1.070 177.204 176.094 0.066 0.000 1.026 349 V CA 0.275 62.594 62.300 0.032 0.000 1.137 349 V CB 0.309 32.112 31.823 -0.034 0.000 0.917 349 V HN -0.036 nan 8.190 nan 0.000 0.484 350 K N 2.963 123.423 120.400 0.101 0.000 2.136 350 K HA 0.130 4.450 4.320 0.000 0.000 0.237 350 K C 0.953 177.644 176.600 0.151 0.000 1.048 350 K CA 0.211 56.557 56.287 0.100 0.000 0.880 350 K CB 0.182 32.731 32.500 0.082 0.000 1.105 350 K HN 0.893 nan 8.250 nan 0.000 0.507 351 D N -1.310 119.170 120.400 0.135 0.000 4.541 351 D HA -0.248 4.392 4.640 0.000 0.000 0.209 351 D C 0.586 177.030 176.300 0.241 0.000 0.584 351 D CA 2.487 56.592 54.000 0.176 0.000 1.297 351 D CB -1.409 39.510 40.800 0.198 0.000 0.807 351 D HN 0.707 nan 8.370 nan 0.000 0.433 352 G N -0.418 108.570 108.800 0.313 0.000 3.194 352 G HA2 0.578 4.539 3.960 0.000 0.000 0.160 352 G HA3 0.578 4.539 3.960 0.000 0.000 0.160 352 G C 0.060 175.084 174.900 0.206 0.000 1.267 352 G CA 0.288 45.618 45.100 0.384 0.000 0.962 352 G HN 1.049 nan 8.290 nan 0.000 0.612 353 I N -1.801 118.873 120.570 0.173 0.000 2.740 353 I HA 0.806 4.976 4.170 0.000 0.000 0.303 353 I C -1.044 174.947 176.117 -0.209 0.000 1.044 353 I CA -1.378 59.897 61.300 -0.043 0.000 1.064 353 I CB 2.213 40.130 38.000 -0.138 0.000 1.249 353 I HN 0.425 nan 8.210 nan 0.000 0.433 354 L N 5.333 126.407 121.223 -0.248 0.000 2.349 354 L HA 0.688 5.028 4.340 0.000 0.000 0.278 354 L C -1.367 175.410 176.870 -0.155 0.000 0.996 354 L CA -0.319 54.336 54.840 -0.308 0.000 0.825 354 L CB 1.242 43.087 42.059 -0.356 0.000 1.243 354 L HN 0.741 nan 8.230 nan 0.000 0.412 355 L N 4.251 125.385 121.223 -0.148 0.000 2.439 355 L HA 0.509 4.849 4.340 0.000 0.000 0.259 355 L C 1.650 178.501 176.870 -0.032 0.000 1.129 355 L CA 0.134 54.931 54.840 -0.072 0.000 0.803 355 L CB 1.331 43.332 42.059 -0.096 0.000 1.161 355 L HN 0.876 nan 8.230 nan 0.000 0.462 356 A N 0.494 123.316 122.820 0.003 0.000 1.940 356 A HA -0.179 4.141 4.320 0.000 0.000 0.219 356 A C 2.125 179.708 177.584 -0.001 0.000 1.176 356 A CA 1.925 53.965 52.037 0.004 0.000 0.631 356 A CB -0.834 18.173 19.000 0.011 0.000 0.814 356 A HN 0.846 nan 8.150 nan 0.000 0.446 357 S N -1.283 114.414 115.700 -0.005 0.000 2.653 357 S HA 0.287 4.757 4.470 0.000 0.000 0.233 357 S C 1.508 176.104 174.600 -0.005 0.000 0.970 357 S CA 1.109 59.307 58.200 -0.004 0.000 0.947 357 S CB -0.896 62.299 63.200 -0.007 0.000 0.771 357 S HN 1.961 nan 8.310 nan 0.000 0.538 358 G N -0.288 108.505 108.800 -0.012 0.000 2.189 358 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 358 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 358 G C 0.442 175.340 174.900 -0.004 0.000 0.975 358 G CA 0.326 45.422 45.100 -0.007 0.000 0.644 358 G HN 1.574 nan 8.290 nan 0.000 0.537 359 L N 0.642 121.851 121.223 -0.024 0.000 2.559 359 L HA 0.558 4.898 4.340 0.000 0.000 0.274 359 L C 0.856 177.699 176.870 -0.046 0.000 1.205 359 L CA 0.619 55.442 54.840 -0.029 0.000 0.907 359 L CB -0.002 42.023 42.059 -0.056 0.000 1.153 359 L HN 0.531 nan 8.230 nan 0.000 0.490 360 H N 3.323 122.304 119.070 -0.148 0.000 2.685 360 H HA 0.505 5.061 4.556 0.000 0.000 0.307 360 H C 0.645 175.708 175.328 -0.441 0.000 1.017 360 H CA -0.158 55.749 56.048 -0.235 0.000 1.237 360 H CB 1.684 31.320 29.762 -0.209 0.000 1.409 360 H HN 0.458 nan 8.280 nan 0.000 0.488 361 V N 4.593 124.454 119.914 -0.088 0.000 2.255 361 V HA -0.075 4.045 4.120 0.000 0.000 0.243 361 V C 0.106 176.127 176.094 -0.121 0.000 1.038 361 V CA 1.307 63.565 62.300 -0.070 0.000 1.008 361 V CB -0.427 31.465 31.823 0.116 0.000 0.645 361 V HN 0.898 nan 8.190 nan 0.000 0.449 362 H N -1.801 117.393 119.070 0.207 0.000 4.885 362 H HA -0.095 4.461 4.556 0.000 0.000 0.377 362 H C 1.067 176.314 175.328 -0.135 0.000 0.818 362 H CA 0.584 56.675 56.048 0.072 0.000 0.873 362 H CB -0.520 29.236 29.762 -0.010 0.000 1.566 362 H HN 0.217 nan 8.280 nan 0.000 0.361 363 R N 1.665 122.220 120.500 0.091 0.000 2.075 363 R HA -0.064 4.276 4.340 0.000 0.000 0.232 363 R C 1.621 177.843 176.300 -0.129 0.000 1.126 363 R CA 2.059 58.136 56.100 -0.038 0.000 0.963 363 R CB 0.097 30.480 30.300 0.138 0.000 0.858 363 R HN 0.488 nan 8.270 nan 0.000 0.435 364 S N -0.356 115.295 115.700 -0.081 0.000 2.406 364 S HA -0.105 4.365 4.470 0.000 0.000 0.228 364 S C 1.841 176.381 174.600 -0.100 0.000 1.020 364 S CA 1.113 59.261 58.200 -0.088 0.000 0.965 364 S CB -0.076 63.067 63.200 -0.096 0.000 0.798 364 S HN 0.388 nan 8.310 nan 0.000 0.488 365 S N 1.933 117.572 115.700 -0.103 0.000 2.368 365 S HA -0.067 4.403 4.470 0.000 0.000 0.225 365 S C 2.057 176.489 174.600 -0.280 0.000 1.030 365 S CA 1.152 59.292 58.200 -0.099 0.000 0.999 365 S CB -0.476 62.743 63.200 0.031 0.000 0.844 365 S HN 0.538 nan 8.310 nan 0.000 0.459 366 A N 1.062 123.568 122.820 -0.523 0.000 1.898 366 A HA -0.102 4.218 4.320 0.000 0.000 0.216 366 A C 2.093 179.306 177.584 -0.619 0.000 1.181 366 A CA 1.471 52.969 52.037 -0.899 0.000 0.620 366 A CB -1.152 16.968 19.000 -1.467 0.000 0.819 366 A HN 0.760 nan 8.150 nan 0.000 0.442 367 H N -0.658 118.163 119.070 -0.414 0.000 2.387 367 H HA -0.107 4.449 4.556 0.000 0.000 0.299 367 H C 2.218 177.408 175.328 -0.229 0.000 1.090 367 H CA 1.916 57.809 56.048 -0.259 0.000 1.332 367 H CB 0.066 29.730 29.762 -0.164 0.000 1.386 367 H HN 0.651 nan 8.280 nan 0.000 0.516 368 Q N -0.010 119.719 119.800 -0.117 0.000 2.167 368 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 368 Q C 2.161 178.064 176.000 -0.162 0.000 0.970 368 Q CA 0.981 56.718 55.803 -0.110 0.000 0.855 368 Q CB 0.157 28.848 28.738 -0.077 0.000 0.911 368 Q HN 0.337 nan 8.270 nan 0.000 0.438 369 A N -0.105 122.542 122.820 -0.290 0.000 2.238 369 A HA 0.286 4.606 4.320 0.000 0.000 0.208 369 A C 1.413 178.808 177.584 -0.315 0.000 1.177 369 A CA 0.676 52.529 52.037 -0.307 0.000 0.804 369 A CB -0.474 18.236 19.000 -0.483 0.000 0.823 369 A HN 0.434 nan 8.150 nan 0.000 0.482 370 G N -1.276 107.339 108.800 -0.308 0.000 2.147 370 G HA2 -0.215 3.746 3.960 0.000 0.000 0.244 370 G HA3 -0.215 3.746 3.960 0.000 0.000 0.244 370 G C 0.652 175.344 174.900 -0.346 0.000 1.005 370 G CA 0.809 45.754 45.100 -0.259 0.000 0.713 370 G HN 1.670 nan 8.290 nan 0.000 0.515 371 V N -2.365 117.252 119.914 -0.494 0.000 3.006 371 V HA 0.692 4.812 4.120 0.000 0.000 0.357 371 V C 1.907 177.791 176.094 -0.350 0.000 1.377 371 V CA 0.984 63.009 62.300 -0.457 0.000 1.198 371 V CB 0.013 31.491 31.823 -0.575 0.000 1.216 371 V HN 0.738 nan 8.190 nan 0.000 0.520 372 G N 1.670 110.146 108.800 -0.541 0.000 2.446 372 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 372 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 372 G C 1.310 176.035 174.900 -0.291 0.000 1.168 372 G CA 1.869 46.477 45.100 -0.820 0.000 0.771 372 G HN 0.487 nan 8.290 nan 0.000 0.551 373 T N 1.475 115.913 114.554 -0.192 0.000 2.652 373 T HA -0.105 4.245 4.350 0.000 0.000 0.267 373 T C 2.380 177.104 174.700 0.039 0.000 1.039 373 T CA 1.231 63.309 62.100 -0.036 0.000 1.153 373 T CB -0.226 68.623 68.868 -0.032 0.000 0.863 373 T HN 0.259 nan 8.240 nan 0.000 0.428 374 I N 0.063 120.668 120.570 0.058 0.000 2.118 374 I HA -0.192 3.978 4.170 0.000 0.000 0.241 374 I C 2.181 178.415 176.117 0.195 0.000 1.070 374 I CA 1.624 63.000 61.300 0.127 0.000 1.327 374 I CB -0.489 37.645 38.000 0.225 0.000 1.034 374 I HN 0.145 nan 8.210 nan 0.000 0.405 375 F N 2.080 122.112 119.950 0.136 0.000 2.095 375 F HA -0.291 4.236 4.527 0.000 0.000 0.298 375 F C 2.303 178.172 175.800 0.116 0.000 1.104 375 F CA 1.952 60.050 58.000 0.162 0.000 1.232 375 F CB -0.296 38.752 39.000 0.080 0.000 0.987 375 F HN 0.122 nan 8.300 nan 0.000 0.475 376 D N -0.169 120.403 120.400 0.287 0.000 2.149 376 D HA -0.171 4.469 4.640 0.000 0.000 0.198 376 D C 2.389 178.727 176.300 0.063 0.000 0.990 376 D CA 1.107 55.221 54.000 0.191 0.000 0.839 376 D CB -0.392 40.532 40.800 0.208 0.000 0.948 376 D HN 0.332 nan 8.370 nan 0.000 0.460 377 R N 0.425 120.950 120.500 0.042 0.000 2.096 377 R HA -0.119 4.221 4.340 0.000 0.000 0.240 377 R C 2.484 178.758 176.300 -0.043 0.000 1.139 377 R CA 0.868 56.967 56.100 -0.001 0.000 0.952 377 R CB -0.527 29.770 30.300 -0.004 0.000 0.854 377 R HN 0.058 nan 8.270 nan 0.000 0.436 378 V N 1.584 121.448 119.914 -0.082 0.000 2.282 378 V HA -0.287 3.833 4.120 0.000 0.000 0.249 378 V C 2.295 178.322 176.094 -0.111 0.000 1.057 378 V CA 1.936 64.164 62.300 -0.120 0.000 1.032 378 V CB -0.461 31.254 31.823 -0.180 0.000 0.645 378 V HN 0.300 nan 8.190 nan 0.000 0.447 379 L N -0.401 120.747 121.223 -0.126 0.000 2.056 379 L HA -0.144 4.196 4.340 0.000 0.000 0.207 379 L C 2.510 179.367 176.870 -0.022 0.000 1.078 379 L CA 2.046 56.849 54.840 -0.061 0.000 0.749 379 L CB -1.005 41.052 42.059 -0.004 0.000 0.901 379 L HN 0.396 nan 8.230 nan 0.000 0.433 380 T N -1.680 112.867 114.554 -0.012 0.000 2.939 380 T HA -0.054 4.297 4.350 0.000 0.000 0.254 380 T C 1.670 176.359 174.700 -0.018 0.000 1.041 380 T CA 0.810 62.908 62.100 -0.004 0.000 1.142 380 T CB 0.008 68.881 68.868 0.009 0.000 0.874 380 T HN 0.307 nan 8.240 nan 0.000 0.452 381 E N 0.222 120.404 120.200 -0.030 0.000 2.340 381 E HA 0.240 4.590 4.350 0.000 0.000 0.194 381 E C 1.703 178.273 176.600 -0.050 0.000 0.996 381 E CA 0.245 56.622 56.400 -0.039 0.000 0.869 381 E CB 0.197 29.871 29.700 -0.043 0.000 0.835 381 E HN 0.380 nan 8.360 nan 0.000 0.493 382 L N -0.654 120.535 121.223 -0.057 0.000 2.546 382 L HA 0.064 4.404 4.340 0.000 0.000 0.182 382 L C 2.215 179.059 176.870 -0.043 0.000 1.167 382 L CA 0.146 54.948 54.840 -0.063 0.000 0.845 382 L CB -0.525 41.479 42.059 -0.092 0.000 1.134 382 L HN -0.053 nan 8.230 nan 0.000 0.500 383 V N 1.009 120.900 119.914 -0.039 0.000 2.255 383 V HA -0.309 3.811 4.120 0.000 0.000 0.247 383 V C 2.807 178.888 176.094 -0.022 0.000 1.051 383 V CA 2.125 64.409 62.300 -0.027 0.000 1.018 383 V CB -1.202 30.607 31.823 -0.023 0.000 0.641 383 V HN 0.496 nan 8.190 nan 0.000 0.445 384 A N -0.015 122.794 122.820 -0.018 0.000 1.865 384 A HA -0.218 4.102 4.320 0.000 0.000 0.217 384 A C 2.290 179.865 177.584 -0.015 0.000 1.191 384 A CA 1.917 53.947 52.037 -0.012 0.000 0.623 384 A CB -0.483 18.513 19.000 -0.007 0.000 0.826 384 A HN 0.446 nan 8.150 nan 0.000 0.444 385 K N -0.474 119.914 120.400 -0.020 0.000 2.057 385 K HA -0.085 4.235 4.320 0.000 0.000 0.207 385 K C 2.036 178.625 176.600 -0.019 0.000 1.049 385 K CA 1.624 57.897 56.287 -0.023 0.000 0.931 385 K CB -0.654 31.827 32.500 -0.031 0.000 0.714 385 K HN 0.619 nan 8.250 nan 0.000 0.440 386 M N 0.292 119.886 119.600 -0.011 0.000 2.080 386 M HA -0.194 4.287 4.480 0.000 0.000 0.260 386 M C 2.480 178.785 176.300 0.008 0.000 1.068 386 M CA 1.659 56.968 55.300 0.016 0.000 1.109 386 M CB -0.354 32.273 32.600 0.046 0.000 1.342 386 M HN 0.124 nan 8.290 nan 0.000 0.405 387 R N 0.711 121.204 120.500 -0.010 0.000 2.070 387 R HA -0.179 4.161 4.340 0.000 0.000 0.233 387 R C 1.599 177.894 176.300 -0.008 0.000 1.137 387 R CA 2.102 58.193 56.100 -0.014 0.000 0.945 387 R CB -0.394 29.895 30.300 -0.017 0.000 0.845 387 R HN 0.380 nan 8.270 nan 0.000 0.430 388 D N 0.917 121.310 120.400 -0.011 0.000 2.149 388 D HA -0.196 4.444 4.640 0.000 0.000 0.198 388 D C 1.829 178.118 176.300 -0.019 0.000 0.990 388 D CA 1.825 55.818 54.000 -0.012 0.000 0.839 388 D CB -0.119 40.673 40.800 -0.013 0.000 0.948 388 D HN 0.520 nan 8.370 nan 0.000 0.460 389 M N -0.581 119.002 119.600 -0.028 0.000 2.428 389 M HA 0.156 4.636 4.480 0.000 0.000 0.239 389 M C -0.534 175.730 176.300 -0.059 0.000 1.121 389 M CA 0.115 55.381 55.300 -0.056 0.000 1.019 389 M CB 0.181 32.735 32.600 -0.077 0.000 1.485 389 M HN -0.315 nan 8.290 nan 0.000 0.484 390 K N 2.066 122.460 120.400 -0.010 0.000 4.387 390 K HA -0.136 4.185 4.320 0.000 0.000 0.290 390 K C -0.538 176.092 176.600 0.050 0.000 0.936 390 K CA 0.526 56.830 56.287 0.029 0.000 0.890 390 K CB -1.652 30.876 32.500 0.048 0.000 1.617 390 K HN 0.623 nan 8.250 nan 0.000 0.437 391 M N 2.335 121.986 119.600 0.086 0.000 2.238 391 M HA -0.012 4.468 4.480 0.000 0.000 0.350 391 M C 0.035 176.463 176.300 0.213 0.000 1.321 391 M CA 0.277 55.646 55.300 0.115 0.000 1.097 391 M CB 0.403 33.083 32.600 0.133 0.000 1.713 391 M HN 0.179 nan 8.290 nan 0.000 0.455 392 D N 3.304 123.819 120.400 0.192 0.000 2.399 392 D HA 0.010 4.651 4.640 0.000 0.000 0.241 392 D C 0.694 177.026 176.300 0.054 0.000 1.133 392 D CA 0.071 54.199 54.000 0.214 0.000 0.890 392 D CB 0.841 41.835 40.800 0.324 0.000 1.201 392 D HN 0.394 nan 8.370 nan 0.000 0.432 393 K N 0.409 120.843 120.400 0.056 0.000 2.113 393 K HA -0.144 4.176 4.320 0.000 0.000 0.208 393 K C 1.553 178.109 176.600 -0.073 0.000 1.047 393 K CA 1.566 57.818 56.287 -0.059 0.000 0.928 393 K CB -0.450 32.075 32.500 0.042 0.000 0.716 393 K HN 0.474 nan 8.250 nan 0.000 0.446 394 T N 0.228 114.763 114.554 -0.031 0.000 2.737 394 T HA -0.101 4.249 4.350 0.000 0.000 0.265 394 T C 1.513 176.143 174.700 -0.116 0.000 1.038 394 T CA 1.587 63.597 62.100 -0.150 0.000 1.144 394 T CB -0.247 68.364 68.868 -0.428 0.000 0.866 394 T HN 0.378 nan 8.240 nan 0.000 0.434 395 E N 0.605 120.811 120.200 0.009 0.000 2.150 395 E HA -0.053 4.297 4.350 0.000 0.000 0.193 395 E C 2.072 178.659 176.600 -0.022 0.000 0.985 395 E CA 0.500 56.937 56.400 0.061 0.000 0.814 395 E CB -0.227 29.558 29.700 0.142 0.000 0.752 395 E HN 0.206 nan 8.360 nan 0.000 0.466 396 L N 0.659 121.808 121.223 -0.124 0.000 1.994 396 L HA -0.050 4.290 4.340 0.000 0.000 0.208 396 L C 2.218 179.027 176.870 -0.102 0.000 1.071 396 L CA 2.298 57.016 54.840 -0.203 0.000 0.745 396 L CB -1.054 40.722 42.059 -0.472 0.000 0.892 396 L HN 0.104 nan 8.230 nan 0.000 0.431 397 G N -1.032 107.738 108.800 -0.050 0.000 2.476 397 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 397 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 397 G C 1.590 176.562 174.900 0.121 0.000 1.164 397 G CA 1.243 46.397 45.100 0.090 0.000 0.768 397 G HN 0.566 nan 8.290 nan 0.000 0.560 398 C N 0.037 119.372 119.300 0.058 0.000 2.446 398 C HA 0.121 4.581 4.460 0.000 0.000 0.277 398 C C 2.897 177.954 174.990 0.111 0.000 1.275 398 C CA 0.423 59.498 59.018 0.095 0.000 1.727 398 C CB -1.106 26.695 27.740 0.103 0.000 2.010 398 C HN 0.433 nan 8.230 nan 0.000 0.486 399 L N 0.453 121.714 121.223 0.062 0.000 2.017 399 L HA -0.179 4.161 4.340 0.000 0.000 0.208 399 L C 2.885 179.771 176.870 0.026 0.000 1.073 399 L CA 1.657 56.516 54.840 0.032 0.000 0.745 399 L CB -0.620 41.424 42.059 -0.026 0.000 0.894 399 L HN 0.387 nan 8.230 nan 0.000 0.432 400 R N -0.307 120.201 120.500 0.013 0.000 2.148 400 R HA -0.094 4.246 4.340 0.000 0.000 0.227 400 R C 2.333 178.760 176.300 0.212 0.000 1.103 400 R CA 1.102 57.205 56.100 0.004 0.000 0.983 400 R CB -0.393 29.783 30.300 -0.207 0.000 0.874 400 R HN 0.343 nan 8.270 nan 0.000 0.451 401 A N 1.322 124.282 122.820 0.233 0.000 1.897 401 A HA -0.078 4.242 4.320 0.000 0.000 0.215 401 A C 2.129 179.756 177.584 0.071 0.000 1.181 401 A CA 0.929 53.003 52.037 0.062 0.000 0.620 401 A CB -0.330 18.688 19.000 0.030 0.000 0.821 401 A HN 0.142 nan 8.150 nan 0.000 0.443 402 I N -0.365 120.305 120.570 0.165 0.000 2.226 402 I HA -0.227 3.943 4.170 0.000 0.000 0.245 402 I C 2.332 178.540 176.117 0.153 0.000 1.100 402 I CA 1.109 62.537 61.300 0.213 0.000 1.374 402 I CB -0.254 37.867 38.000 0.201 0.000 1.057 402 I HN 0.149 nan 8.210 nan 0.000 0.413 403 V N 0.646 120.610 119.914 0.082 0.000 2.332 403 V HA -0.283 3.837 4.120 0.000 0.000 0.248 403 V C 2.371 178.502 176.094 0.063 0.000 1.055 403 V CA 1.789 64.117 62.300 0.046 0.000 1.038 403 V CB -0.525 31.284 31.823 -0.024 0.000 0.651 403 V HN 0.381 nan 8.190 nan 0.000 0.450 404 L N -0.608 120.636 121.223 0.036 0.000 2.046 404 L HA -0.022 4.318 4.340 0.000 0.000 0.208 404 L C 1.258 178.154 176.870 0.043 0.000 1.077 404 L CA 1.761 56.585 54.840 -0.026 0.000 0.747 404 L CB -0.421 41.494 42.059 -0.241 0.000 0.896 404 L HN 0.278 nan 8.230 nan 0.000 0.432 405 F N 0.792 120.835 119.950 0.155 0.000 2.606 405 F HA 0.188 4.715 4.527 0.000 0.000 0.347 405 F C 0.487 176.355 175.800 0.113 0.000 1.207 405 F CA -0.783 57.302 58.000 0.141 0.000 1.306 405 F CB -0.454 38.617 39.000 0.119 0.000 1.657 405 F HN 0.102 nan 8.300 nan 0.000 0.606 406 N N 3.932 122.792 118.700 0.267 0.000 2.469 406 N HA 0.140 4.880 4.740 0.000 0.000 0.239 406 N C -1.566 174.034 175.510 0.151 0.000 1.053 406 N CA -2.532 50.625 53.050 0.178 0.000 0.937 406 N CB 0.966 39.533 38.487 0.133 0.000 1.163 406 N HN 0.062 nan 8.380 nan 0.000 0.509 407 P HA -0.013 nan 4.420 nan 0.000 0.234 407 P C -0.173 177.171 177.300 0.073 0.000 1.167 407 P CA 0.728 63.883 63.100 0.092 0.000 0.763 407 P CB 0.572 32.317 31.700 0.075 0.000 0.835 408 D N -0.207 120.238 120.400 0.075 0.000 2.339 408 D HA 0.126 4.766 4.640 0.000 0.000 0.217 408 D C 0.884 177.220 176.300 0.060 0.000 1.050 408 D CA 0.092 54.127 54.000 0.058 0.000 0.856 408 D CB -0.026 40.805 40.800 0.051 0.000 0.922 408 D HN 0.097 nan 8.370 nan 0.000 0.518 409 A N 1.429 124.294 122.820 0.074 0.000 2.488 409 A HA 0.112 4.432 4.320 0.000 0.000 0.249 409 A C 0.576 178.198 177.584 0.062 0.000 1.083 409 A CA -0.127 51.956 52.037 0.076 0.000 0.768 409 A CB 0.429 19.488 19.000 0.098 0.000 1.017 409 A HN -0.200 nan 8.150 nan 0.000 0.496 410 K N 1.208 121.642 120.400 0.056 0.000 2.326 410 K HA 0.436 4.756 4.320 0.000 0.000 0.275 410 K C 1.136 177.761 176.600 0.043 0.000 1.018 410 K CA 0.734 57.048 56.287 0.044 0.000 0.962 410 K CB 0.694 33.217 32.500 0.039 0.000 0.953 410 K HN 1.593 nan 8.250 nan 0.000 0.475 411 G N 1.274 110.094 108.800 0.034 0.000 2.179 411 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 411 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 411 G C 0.033 174.949 174.900 0.027 0.000 0.990 411 G CA -0.381 44.736 45.100 0.029 0.000 0.646 411 G HN 0.431 nan 8.290 nan 0.000 0.517 412 L N 1.847 123.088 121.223 0.031 0.000 2.499 412 L HA 0.236 4.576 4.340 0.000 0.000 0.273 412 L C 2.368 179.247 176.870 0.013 0.000 1.195 412 L CA 0.657 55.513 54.840 0.027 0.000 0.882 412 L CB 0.794 42.874 42.059 0.035 0.000 1.133 412 L HN 0.448 nan 8.230 nan 0.000 0.483 413 T N -2.184 112.373 114.554 0.004 0.000 2.915 413 T HA -0.126 4.224 4.350 0.000 0.000 0.269 413 T C 0.685 175.381 174.700 -0.008 0.000 1.071 413 T CA 0.893 62.991 62.100 -0.003 0.000 1.132 413 T CB -0.004 68.858 68.868 -0.010 0.000 0.878 413 T HN 0.539 nan 8.240 nan 0.000 0.479 414 D N 1.243 121.637 120.400 -0.009 0.000 2.656 414 D HA 0.358 4.999 4.640 0.000 0.000 0.303 414 D C -2.207 174.086 176.300 -0.012 0.000 1.199 414 D CA -2.239 51.751 54.000 -0.017 0.000 0.797 414 D CB 1.441 42.222 40.800 -0.033 0.000 1.170 414 D HN 0.048 nan 8.370 nan 0.000 0.509 415 P HA -0.117 nan 4.420 nan 0.000 0.215 415 P C 1.568 178.865 177.300 -0.005 0.000 1.153 415 P CA 0.759 63.864 63.100 0.010 0.000 0.853 415 P CB 0.415 32.124 31.700 0.015 0.000 0.788 416 S N -1.088 114.603 115.700 -0.016 0.000 2.382 416 S HA -0.127 4.343 4.470 0.000 0.000 0.228 416 S C 1.726 176.292 174.600 -0.057 0.000 1.027 416 S CA 0.738 58.921 58.200 -0.029 0.000 0.991 416 S CB -0.960 62.224 63.200 -0.027 0.000 0.823 416 S HN -0.047 nan 8.310 nan 0.000 0.469 417 L N 1.567 122.749 121.223 -0.068 0.000 2.093 417 L HA 0.054 4.394 4.340 0.000 0.000 0.208 417 L C 2.179 178.961 176.870 -0.146 0.000 1.085 417 L CA 1.636 56.410 54.840 -0.110 0.000 0.755 417 L CB -0.946 41.049 42.059 -0.106 0.000 0.904 417 L HN 0.194 nan 8.230 nan 0.000 0.435 418 V N -0.292 119.567 119.914 -0.092 0.000 2.427 418 V HA -0.253 3.867 4.120 0.000 0.000 0.248 418 V C 2.569 178.613 176.094 -0.084 0.000 1.051 418 V CA 1.728 63.978 62.300 -0.082 0.000 1.048 418 V CB -0.579 31.274 31.823 0.050 0.000 0.666 418 V HN 0.571 nan 8.190 nan 0.000 0.456 419 E N 0.229 120.403 120.200 -0.044 0.000 2.077 419 E HA -0.199 4.151 4.350 0.000 0.000 0.193 419 E C 2.334 178.883 176.600 -0.084 0.000 0.989 419 E CA 1.561 57.950 56.400 -0.019 0.000 0.800 419 E CB -0.092 29.612 29.700 0.006 0.000 0.746 419 E HN 0.570 nan 8.360 nan 0.000 0.452 420 S N 0.598 116.217 115.700 -0.135 0.000 2.382 420 S HA -0.114 4.356 4.470 0.000 0.000 0.228 420 S C 1.910 176.355 174.600 -0.258 0.000 1.027 420 S CA 0.957 59.050 58.200 -0.179 0.000 0.991 420 S CB -0.191 62.907 63.200 -0.169 0.000 0.823 420 S HN 0.290 nan 8.310 nan 0.000 0.469 421 L N 0.943 121.938 121.223 -0.379 0.000 2.056 421 L HA -0.071 4.269 4.340 0.000 0.000 0.207 421 L C 2.741 179.404 176.870 -0.346 0.000 1.078 421 L CA 1.208 55.710 54.840 -0.563 0.000 0.749 421 L CB -0.674 40.624 42.059 -1.269 0.000 0.901 421 L HN 0.251 nan 8.230 nan 0.000 0.433 422 R N 0.947 121.336 120.500 -0.185 0.000 2.094 422 R HA -0.226 4.114 4.340 0.000 0.000 0.239 422 R C 2.166 178.371 176.300 -0.158 0.000 1.137 422 R CA 2.195 58.343 56.100 0.080 0.000 0.943 422 R CB -0.188 30.217 30.300 0.175 0.000 0.850 422 R HN 0.468 nan 8.270 nan 0.000 0.433 423 E N -0.018 119.961 120.200 -0.370 0.000 2.110 423 E HA -0.198 4.152 4.350 0.000 0.000 0.193 423 E C 2.073 178.308 176.600 -0.608 0.000 0.988 423 E CA 1.320 57.216 56.400 -0.840 0.000 0.804 423 E CB 0.012 29.442 29.700 -0.450 0.000 0.745 423 E HN 0.350 nan 8.360 nan 0.000 0.458 424 K N 0.398 120.614 120.400 -0.307 0.000 2.148 424 K HA -0.078 4.242 4.320 0.000 0.000 0.204 424 K C 2.121 178.670 176.600 -0.085 0.000 1.050 424 K CA 0.804 56.987 56.287 -0.173 0.000 0.942 424 K CB 0.136 32.565 32.500 -0.118 0.000 0.724 424 K HN -0.012 nan 8.250 nan 0.000 0.446 425 V N 1.164 121.062 119.914 -0.027 0.000 2.307 425 V HA -0.266 3.854 4.120 0.000 0.000 0.245 425 V C 2.226 178.414 176.094 0.156 0.000 1.045 425 V CA 1.750 64.115 62.300 0.109 0.000 1.024 425 V CB -0.760 31.203 31.823 0.233 0.000 0.651 425 V HN 0.325 nan 8.190 nan 0.000 0.449 426 Y N 1.469 121.875 120.300 0.176 0.000 2.220 426 Y HA 0.139 4.689 4.550 0.000 0.000 0.291 426 Y C 2.460 178.442 175.900 0.138 0.000 1.129 426 Y CA 0.725 58.982 58.100 0.262 0.000 1.161 426 Y CB -1.619 37.061 38.460 0.366 0.000 0.997 426 Y HN 0.048 nan 8.280 nan 0.000 0.522 427 A N 0.951 123.846 122.820 0.126 0.000 1.884 427 A HA -0.261 4.059 4.320 0.000 0.000 0.219 427 A C 2.456 180.033 177.584 -0.011 0.000 1.197 427 A CA 2.727 54.778 52.037 0.023 0.000 0.637 427 A CB -1.439 17.530 19.000 -0.050 0.000 0.827 427 A HN 0.560 nan 8.150 nan 0.000 0.450 428 S N -0.541 115.170 115.700 0.020 0.000 2.368 428 S HA -0.117 4.353 4.470 0.000 0.000 0.225 428 S C 1.874 176.523 174.600 0.082 0.000 1.030 428 S CA 1.202 59.425 58.200 0.040 0.000 0.999 428 S CB -0.434 62.789 63.200 0.039 0.000 0.844 428 S HN 0.530 nan 8.310 nan 0.000 0.459 429 L N 1.557 122.855 121.223 0.126 0.000 2.046 429 L HA -0.138 4.202 4.340 0.000 0.000 0.208 429 L C 2.405 179.347 176.870 0.119 0.000 1.077 429 L CA 1.944 56.908 54.840 0.206 0.000 0.747 429 L CB -0.684 41.577 42.059 0.337 0.000 0.896 429 L HN 0.429 nan 8.230 nan 0.000 0.432 430 E N -0.023 120.024 120.200 -0.256 0.000 2.017 430 E HA -0.278 4.072 4.350 0.000 0.000 0.193 430 E C 2.117 178.603 176.600 -0.190 0.000 0.997 430 E CA 1.918 57.951 56.400 -0.613 0.000 0.804 430 E CB 0.005 29.039 29.700 -1.110 0.000 0.757 430 E HN 0.615 nan 8.360 nan 0.000 0.448 431 E N 0.614 120.754 120.200 -0.100 0.000 2.086 431 E HA -0.291 4.059 4.350 0.000 0.000 0.200 431 E C 1.669 178.294 176.600 0.042 0.000 1.012 431 E CA 1.815 58.203 56.400 -0.020 0.000 0.812 431 E CB -1.441 28.263 29.700 0.007 0.000 0.743 431 E HN 0.581 nan 8.360 nan 0.000 0.453 432 Y N 0.296 120.589 120.300 -0.011 0.000 2.128 432 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 432 Y C 2.659 178.601 175.900 0.070 0.000 1.154 432 Y CA 1.723 59.841 58.100 0.029 0.000 1.149 432 Y CB -0.782 37.713 38.460 0.057 0.000 0.976 432 Y HN 0.389 nan 8.280 nan 0.000 0.505 433 C N 0.464 119.807 119.300 0.071 0.000 2.440 433 C HA -0.125 4.335 4.460 0.000 0.000 0.278 433 C C 2.614 177.618 174.990 0.022 0.000 1.295 433 C CA 1.334 60.400 59.018 0.081 0.000 1.738 433 C CB -0.950 26.908 27.740 0.195 0.000 1.987 433 C HN 0.512 nan 8.230 nan 0.000 0.492 434 K N 0.169 120.560 120.400 -0.016 0.000 2.217 434 K HA -0.143 4.177 4.320 0.000 0.000 0.202 434 K C 2.131 178.696 176.600 -0.057 0.000 1.051 434 K CA 1.012 57.286 56.287 -0.020 0.000 0.952 434 K CB -0.119 32.364 32.500 -0.028 0.000 0.736 434 K HN 0.438 nan 8.250 nan 0.000 0.453 435 Q N 0.746 120.484 119.800 -0.102 0.000 2.123 435 Q HA -0.155 4.185 4.340 0.000 0.000 0.196 435 Q C 1.988 177.860 176.000 -0.212 0.000 0.958 435 Q CA 1.368 57.096 55.803 -0.125 0.000 0.841 435 Q CB 0.194 28.878 28.738 -0.090 0.000 0.915 435 Q HN 0.132 nan 8.270 nan 0.000 0.455 436 Q N -1.319 118.255 119.800 -0.377 0.000 2.302 436 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 436 Q C -0.300 175.297 176.000 -0.672 0.000 0.936 436 Q CA 0.927 56.379 55.803 -0.584 0.000 0.886 436 Q CB 0.339 28.497 28.738 -0.965 0.000 0.986 436 Q HN 0.478 nan 8.270 nan 0.000 0.487 437 Y N 0.212 120.412 120.300 -0.166 0.000 2.557 437 Y HA 0.322 4.872 4.550 0.000 0.000 0.352 437 Y C -1.833 174.035 175.900 -0.054 0.000 0.918 437 Y CA -2.045 56.003 58.100 -0.086 0.000 1.232 437 Y CB 1.164 39.587 38.460 -0.062 0.000 1.235 437 Y HN 0.233 nan 8.280 nan 0.000 0.596 438 P HA -0.198 nan 4.420 nan 0.000 0.218 438 P C 0.694 178.019 177.300 0.041 0.000 1.149 438 P CA 1.478 64.590 63.100 0.020 0.000 0.817 438 P CB 0.346 32.037 31.700 -0.014 0.000 0.785 439 E N -0.053 120.178 120.200 0.053 0.000 2.526 439 E HA -0.095 4.255 4.350 0.000 0.000 0.198 439 E C 0.386 177.020 176.600 0.057 0.000 1.091 439 E CA 0.473 56.903 56.400 0.049 0.000 0.880 439 E CB -1.072 28.653 29.700 0.042 0.000 0.873 439 E HN 0.421 nan 8.360 nan 0.000 0.527 440 Q N 1.014 120.858 119.800 0.074 0.000 2.907 440 Q HA 0.203 4.543 4.340 0.000 0.000 0.262 440 Q C -1.910 174.121 176.000 0.053 0.000 0.997 440 Q CA -1.737 54.097 55.803 0.052 0.000 0.797 440 Q CB 1.325 30.083 28.738 0.034 0.000 1.228 440 Q HN 0.056 nan 8.270 nan 0.000 0.466 441 P HA -0.195 nan 4.420 nan 0.000 0.216 441 P C 0.843 178.182 177.300 0.064 0.000 1.150 441 P CA 1.381 64.510 63.100 0.048 0.000 0.843 441 P CB 0.265 31.986 31.700 0.035 0.000 0.787 442 G N -0.732 108.098 108.800 0.050 0.000 3.371 442 G HA2 0.022 3.982 3.960 0.000 0.000 0.248 442 G HA3 0.022 3.982 3.960 0.000 0.000 0.248 442 G C 1.532 176.460 174.900 0.048 0.000 1.161 442 G CA -0.274 44.857 45.100 0.052 0.000 0.796 442 G HN 0.193 nan 8.290 nan 0.000 0.539 443 R N -0.465 120.070 120.500 0.058 0.000 2.081 443 R HA -0.076 4.265 4.340 0.000 0.000 0.235 443 R C 1.972 178.332 176.300 0.101 0.000 1.131 443 R CA 1.051 57.170 56.100 0.032 0.000 0.960 443 R CB -0.361 29.927 30.300 -0.019 0.000 0.856 443 R HN 0.282 nan 8.270 nan 0.000 0.436 444 F N 1.236 121.189 119.950 0.005 0.000 2.015 444 F HA -0.267 4.260 4.527 0.000 0.000 0.297 444 F C 2.143 177.939 175.800 -0.007 0.000 1.141 444 F CA 1.842 59.854 58.000 0.019 0.000 1.192 444 F CB -1.098 37.923 39.000 0.035 0.000 0.957 444 F HN 0.132 nan 8.300 nan 0.000 0.491 445 A N 0.085 122.810 122.820 -0.160 0.000 1.917 445 A HA -0.323 3.997 4.320 0.000 0.000 0.219 445 A C 2.345 179.806 177.584 -0.206 0.000 1.182 445 A CA 2.298 54.167 52.037 -0.281 0.000 0.633 445 A CB -1.083 17.850 19.000 -0.111 0.000 0.819 445 A HN 0.575 nan 8.150 nan 0.000 0.448 446 K N -0.368 119.967 120.400 -0.108 0.000 2.103 446 K HA -0.117 4.204 4.320 0.000 0.000 0.207 446 K C 1.842 178.380 176.600 -0.104 0.000 1.048 446 K CA 1.554 57.788 56.287 -0.089 0.000 0.930 446 K CB -0.340 32.126 32.500 -0.057 0.000 0.716 446 K HN 0.473 nan 8.250 nan 0.000 0.444 447 L N 0.559 121.718 121.223 -0.107 0.000 2.027 447 L HA -0.191 4.149 4.340 0.000 0.000 0.206 447 L C 2.338 179.119 176.870 -0.148 0.000 1.074 447 L CA 0.479 55.261 54.840 -0.096 0.000 0.745 447 L CB -0.456 41.583 42.059 -0.032 0.000 0.898 447 L HN 0.173 nan 8.230 nan 0.000 0.433 448 L N -0.327 120.737 121.223 -0.265 0.000 2.013 448 L HA -0.227 4.113 4.340 0.000 0.000 0.212 448 L C 2.230 178.987 176.870 -0.187 0.000 1.073 448 L CA 1.832 56.501 54.840 -0.285 0.000 0.753 448 L CB -0.847 40.928 42.059 -0.473 0.000 0.890 448 L HN 0.206 nan 8.230 nan 0.000 0.432 449 L N -1.390 119.732 121.223 -0.167 0.000 2.610 449 L HA -0.084 4.256 4.340 0.000 0.000 0.232 449 L C 1.934 178.746 176.870 -0.097 0.000 1.149 449 L CA 0.077 54.844 54.840 -0.121 0.000 0.872 449 L CB -0.304 41.692 42.059 -0.105 0.000 0.992 449 L HN 0.088 nan 8.230 nan 0.000 0.447 450 R N -0.548 119.893 120.500 -0.098 0.000 2.299 450 R HA 0.093 4.433 4.340 0.000 0.000 0.197 450 R C 1.805 178.051 176.300 -0.089 0.000 0.971 450 R CA 0.580 56.629 56.100 -0.085 0.000 1.030 450 R CB -0.163 30.090 30.300 -0.079 0.000 0.932 450 R HN 0.312 nan 8.270 nan 0.000 0.477 451 L N -0.172 120.996 121.223 -0.092 0.000 2.131 451 L HA 0.047 4.387 4.340 0.000 0.000 0.206 451 L C -0.815 176.008 176.870 -0.078 0.000 1.087 451 L CA 0.690 55.479 54.840 -0.086 0.000 0.767 451 L CB -0.964 41.048 42.059 -0.078 0.000 0.917 451 L HN 0.079 nan 8.230 nan 0.000 0.441 452 P HA -0.196 nan 4.420 nan 0.000 0.215 452 P C 1.582 178.843 177.300 -0.065 0.000 1.157 452 P CA 1.818 64.881 63.100 -0.062 0.000 0.868 452 P CB 0.021 31.687 31.700 -0.056 0.000 0.788 453 A N -0.429 122.349 122.820 -0.069 0.000 1.873 453 A HA -0.221 4.099 4.320 0.000 0.000 0.218 453 A C 2.163 179.691 177.584 -0.092 0.000 1.193 453 A CA 1.783 53.776 52.037 -0.072 0.000 0.629 453 A CB -1.779 17.179 19.000 -0.070 0.000 0.826 453 A HN 0.169 nan 8.150 nan 0.000 0.447 454 L N -0.558 120.601 121.223 -0.107 0.000 2.129 454 L HA -0.168 4.173 4.340 0.000 0.000 0.212 454 L C 2.370 179.159 176.870 -0.135 0.000 1.087 454 L CA 2.459 57.216 54.840 -0.138 0.000 0.757 454 L CB -0.552 41.420 42.059 -0.144 0.000 0.896 454 L HN 0.438 nan 8.230 nan 0.000 0.434 455 R N -1.008 119.430 120.500 -0.103 0.000 2.062 455 R HA -0.012 4.328 4.340 0.000 0.000 0.226 455 R C 2.305 178.554 176.300 -0.084 0.000 1.125 455 R CA 1.759 57.806 56.100 -0.088 0.000 0.966 455 R CB -0.782 29.481 30.300 -0.062 0.000 0.861 455 R HN 0.383 nan 8.270 nan 0.000 0.433 456 S N 0.479 116.135 115.700 -0.074 0.000 2.351 456 S HA -0.142 4.328 4.470 0.000 0.000 0.220 456 S C 1.898 176.447 174.600 -0.084 0.000 1.035 456 S CA 1.636 59.799 58.200 -0.063 0.000 1.031 456 S CB -0.406 62.764 63.200 -0.051 0.000 0.928 456 S HN 0.224 nan 8.310 nan 0.000 0.433 457 I N 1.819 122.325 120.570 -0.106 0.000 2.118 457 I HA -0.195 3.975 4.170 0.000 0.000 0.241 457 I C 2.601 178.608 176.117 -0.183 0.000 1.070 457 I CA 1.539 62.756 61.300 -0.138 0.000 1.327 457 I CB -1.058 36.852 38.000 -0.150 0.000 1.034 457 I HN 0.384 nan 8.210 nan 0.000 0.405 458 G N 0.099 108.784 108.800 -0.192 0.000 2.505 458 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 458 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 458 G C 1.735 176.526 174.900 -0.182 0.000 1.145 458 G CA 1.057 46.021 45.100 -0.226 0.000 0.761 458 G HN 0.353 nan 8.290 nan 0.000 0.571 459 L N -0.709 120.443 121.223 -0.118 0.000 2.072 459 L HA 0.057 4.397 4.340 0.000 0.000 0.205 459 L C 2.960 179.792 176.870 -0.063 0.000 1.079 459 L CA 1.080 55.877 54.840 -0.072 0.000 0.752 459 L CB -0.183 41.851 42.059 -0.041 0.000 0.906 459 L HN 0.119 nan 8.230 nan 0.000 0.436 460 K N -0.703 119.658 120.400 -0.066 0.000 2.097 460 K HA -0.149 4.172 4.320 0.000 0.000 0.206 460 K C 2.115 178.699 176.600 -0.027 0.000 1.049 460 K CA 1.399 57.678 56.287 -0.013 0.000 0.933 460 K CB -0.427 32.082 32.500 0.014 0.000 0.717 460 K HN 0.293 nan 8.250 nan 0.000 0.442 461 C N 0.555 119.714 119.300 -0.234 0.000 2.411 461 C HA -0.083 4.377 4.460 0.000 0.000 0.279 461 C C 2.105 177.061 174.990 -0.057 0.000 1.288 461 C CA 0.563 59.297 59.018 -0.474 0.000 1.764 461 C CB -0.896 26.412 27.740 -0.720 0.000 1.974 461 C HN 0.430 nan 8.230 nan 0.000 0.498 462 L N 0.367 121.572 121.223 -0.030 0.000 2.642 462 L HA -0.095 4.245 4.340 0.000 0.000 0.236 462 L C 1.919 178.833 176.870 0.073 0.000 1.169 462 L CA 1.226 56.108 54.840 0.070 0.000 0.851 462 L CB -0.560 41.535 42.059 0.060 0.000 0.968 462 L HN 0.499 nan 8.230 nan 0.000 0.453 463 E N -1.759 118.437 120.200 -0.008 0.000 2.538 463 E HA 0.141 4.491 4.350 0.000 0.000 0.207 463 E C -0.410 175.904 176.600 -0.478 0.000 1.002 463 E CA -0.063 56.202 56.400 -0.224 0.000 0.952 463 E CB 0.562 30.064 29.700 -0.330 0.000 1.031 463 E HN 0.384 nan 8.360 nan 0.000 0.476 464 H N 0.412 119.664 119.070 0.303 0.000 2.840 464 H HA 0.098 4.654 4.556 0.000 0.000 0.340 464 H C 0.522 176.067 175.328 0.361 0.000 1.004 464 H CA -0.674 55.574 56.048 0.333 0.000 1.288 464 H CB 1.761 31.782 29.762 0.431 0.000 1.607 464 H HN -0.024 nan 8.280 nan 0.000 0.522 465 L N 2.346 123.761 121.223 0.320 0.000 2.187 465 L HA -0.167 4.173 4.340 0.000 0.000 0.213 465 L C 2.240 179.266 176.870 0.260 0.000 1.100 465 L CA 1.182 56.171 54.840 0.249 0.000 0.765 465 L CB -1.216 40.925 42.059 0.135 0.000 0.904 465 L HN 0.559 nan 8.230 nan 0.000 0.437 466 F N -0.037 119.956 119.950 0.070 0.000 2.120 466 F HA -0.294 4.234 4.527 0.000 0.000 0.300 466 F C 2.146 177.897 175.800 -0.081 0.000 1.095 466 F CA 1.497 59.433 58.000 -0.107 0.000 1.249 466 F CB -0.468 38.317 39.000 -0.358 0.000 0.995 466 F HN 0.047 nan 8.300 nan 0.000 0.480 467 F N -0.865 119.245 119.950 0.266 0.000 2.546 467 F HA -0.095 4.432 4.527 0.000 0.000 0.298 467 F C 2.084 177.925 175.800 0.069 0.000 1.120 467 F CA 0.699 58.783 58.000 0.141 0.000 1.456 467 F CB -0.943 38.218 39.000 0.267 0.000 1.088 467 F HN 0.088 nan 8.300 nan 0.000 0.572 468 F N 1.702 121.720 119.950 0.113 0.000 2.161 468 F HA -0.249 4.278 4.527 0.000 0.000 0.300 468 F C 2.065 177.858 175.800 -0.011 0.000 1.089 468 F CA 1.721 59.769 58.000 0.081 0.000 1.282 468 F CB -0.368 38.662 39.000 0.051 0.000 1.010 468 F HN -0.175 nan 8.300 nan 0.000 0.485 469 K N 0.108 120.527 120.400 0.031 0.000 2.360 469 K HA -0.102 4.218 4.320 0.000 0.000 0.201 469 K C 1.793 178.284 176.600 -0.182 0.000 1.046 469 K CA 1.096 57.313 56.287 -0.117 0.000 0.945 469 K CB -0.104 32.217 32.500 -0.300 0.000 0.750 469 K HN 0.413 nan 8.250 nan 0.000 0.464 470 L N -0.156 120.989 121.223 -0.130 0.000 2.316 470 L HA 0.142 4.482 4.340 0.000 0.000 0.207 470 L C 1.797 178.683 176.870 0.028 0.000 1.070 470 L CA 0.632 55.435 54.840 -0.062 0.000 0.820 470 L CB 0.150 42.232 42.059 0.039 0.000 0.992 470 L HN 0.181 nan 8.230 nan 0.000 0.466 471 I N -4.315 116.269 120.570 0.023 0.000 4.390 471 I HA 0.506 4.676 4.170 0.000 0.000 0.334 471 I C 0.851 177.018 176.117 0.083 0.000 1.379 471 I CA -0.246 61.098 61.300 0.073 0.000 1.197 471 I CB 0.376 38.400 38.000 0.040 0.000 1.396 471 I HN 0.086 nan 8.210 nan 0.000 0.511 472 G N 2.946 111.553 108.800 -0.321 0.000 2.682 472 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 472 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 472 G C -0.592 174.221 174.900 -0.145 0.000 1.333 472 G CA 0.432 45.092 45.100 -0.733 0.000 0.904 472 G HN 0.768 nan 8.290 nan 0.000 0.569 473 D N -1.617 118.779 120.400 -0.007 0.000 2.549 473 D HA 0.563 5.203 4.640 0.000 0.000 0.270 473 D C 0.911 177.039 176.300 -0.288 0.000 1.181 473 D CA 0.125 54.235 54.000 0.183 0.000 1.070 473 D CB -0.055 40.900 40.800 0.259 0.000 1.154 473 D HN 0.950 nan 8.370 nan 0.000 0.602 474 T N -0.439 113.846 114.554 -0.447 0.000 2.829 474 T HA 0.234 4.584 4.350 0.000 0.000 0.293 474 T C -2.077 172.197 174.700 -0.709 0.000 0.970 474 T CA -1.207 60.253 62.100 -1.065 0.000 1.168 474 T CB -0.176 68.408 68.868 -0.474 0.000 0.911 474 T HN 0.231 nan 8.240 nan 0.000 0.535 475 P HA 0.130 nan 4.420 nan 0.000 0.266 475 P C 0.016 177.206 177.300 -0.184 0.000 1.195 475 P CA -0.447 62.421 63.100 -0.387 0.000 0.768 475 P CB 0.204 31.729 31.700 -0.292 0.000 0.838 476 I N -0.316 120.213 120.570 -0.068 0.000 2.396 476 I HA 0.227 4.397 4.170 0.000 0.000 0.292 476 I C 1.008 177.168 176.117 0.071 0.000 0.999 476 I CA -0.666 60.629 61.300 -0.009 0.000 1.310 476 I CB -0.274 37.718 38.000 -0.013 0.000 1.404 476 I HN 0.206 nan 8.210 nan 0.000 0.496 477 D N 4.753 125.178 120.400 0.041 0.000 2.495 477 D HA -0.287 4.353 4.640 0.000 0.000 0.201 477 D C 2.169 178.511 176.300 0.069 0.000 1.041 477 D CA 3.531 57.561 54.000 0.049 0.000 0.890 477 D CB -0.439 40.380 40.800 0.032 0.000 1.089 477 D HN 0.910 nan 8.370 nan 0.000 0.471 478 T N -0.669 113.927 114.554 0.070 0.000 2.649 478 T HA -0.276 4.074 4.350 0.000 0.000 0.268 478 T C 1.894 176.660 174.700 0.109 0.000 1.036 478 T CA 2.182 64.327 62.100 0.074 0.000 1.157 478 T CB -0.960 67.950 68.868 0.071 0.000 0.861 478 T HN 0.159 nan 8.240 nan 0.000 0.445 479 F N 1.169 121.112 119.950 -0.011 0.000 2.102 479 F HA 0.061 4.588 4.527 0.000 0.000 0.298 479 F C 2.248 178.047 175.800 -0.002 0.000 1.105 479 F CA 0.995 58.989 58.000 -0.009 0.000 1.239 479 F CB -0.371 38.616 39.000 -0.021 0.000 0.991 479 F HN 0.196 nan 8.300 nan 0.000 0.474 480 L N -0.347 120.881 121.223 0.008 0.000 2.043 480 L HA -0.286 4.054 4.340 0.000 0.000 0.212 480 L C 2.521 179.329 176.870 -0.103 0.000 1.075 480 L CA 1.681 56.472 54.840 -0.081 0.000 0.752 480 L CB -0.608 41.478 42.059 0.045 0.000 0.891 480 L HN 0.287 nan 8.230 nan 0.000 0.432 481 M N 0.982 120.553 119.600 -0.048 0.000 2.514 481 M HA -0.197 4.283 4.480 0.000 0.000 0.259 481 M C 1.542 177.798 176.300 -0.073 0.000 1.073 481 M CA 1.864 57.141 55.300 -0.038 0.000 1.049 481 M CB -0.580 32.013 32.600 -0.012 0.000 1.392 481 M HN 0.259 nan 8.290 nan 0.000 0.466 482 E N -0.589 119.520 120.200 -0.150 0.000 2.424 482 E HA 0.370 4.720 4.350 0.000 0.000 0.237 482 E C 1.072 177.587 176.600 -0.142 0.000 1.381 482 E CA 0.688 56.992 56.400 -0.161 0.000 1.587 482 E CB -1.462 28.103 29.700 -0.224 0.000 1.398 482 E HN 0.746 nan 8.360 nan 0.000 0.439 483 M N -0.776 118.778 119.600 -0.076 0.000 2.371 483 M HA 0.678 5.158 4.480 0.000 0.000 0.246 483 M C 1.424 177.719 176.300 -0.009 0.000 1.103 483 M CA 0.850 56.140 55.300 -0.017 0.000 1.010 483 M CB -0.998 31.631 32.600 0.049 0.000 1.457 483 M HN 0.846 nan 8.290 nan 0.000 0.486 484 L N 0.000 121.206 121.223 -0.028 0.000 2.949 484 L HA 0.000 4.340 4.340 0.000 0.000 0.249 484 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 484 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 484 L HN 0.000 nan 8.230 nan 0.000 0.502