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 1szg_1_B DATA FIRST_RESID 102 DATA SEQUENCE TKEDIARKEQ LKSLLPPLDN IINLYDFEYL ASQTLTKQAW AYYSSGANDE DATA SEQUENCE VTHRENHNAY HRIFFKPKIL VDVRKVDIST DMLGSHVDVP FYVSATGLCK DATA SEQUENCE LGNPLEGEKD VARGCGQGVT KVPQMISTAA SCSPEEIIEA APSDKQIQWY DATA SEQUENCE QLYVNSDRKI TDDLVKNVEK LGVKALFVTV DAPSLGQREK DMKLKFSNXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSKFIDPSLT WKDIEELKKK TKLPIVIKGV DATA SEQUENCE QRTEDVIKAA EIGVSGVVLS NHGGRQLDFS RAPIEVLAET MPILEQRNLK DATA SEQUENCE DKLEVFVDGG VRRGTDVLKA LCLGAKGVGL GRPFLYANSC YGRNGVEKAI DATA SEQUENCE EILRDEIEMS MRLLGVTSIA ELKPDLLDLS TLKARTVGVP NDVLYNEVYE DATA SEQUENCE GPTLTEFEDA 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.697 174.700 -0.005 0.000 1.109 102 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 102 T CB 0.000 68.868 68.868 0.001 0.000 0.612 103 K N 1.912 122.308 120.400 -0.007 0.000 2.948 103 K HA -0.270 4.050 4.320 -0.000 0.000 0.253 103 K C 1.471 178.065 176.600 -0.010 0.000 0.970 103 K CA 1.597 57.880 56.287 -0.008 0.000 0.716 103 K CB -0.354 32.143 32.500 -0.005 0.000 1.249 103 K HN 0.786 nan 8.250 nan 0.000 0.483 104 E N -0.147 120.045 120.200 -0.013 0.000 2.421 104 E HA -0.073 4.276 4.350 -0.000 0.000 0.209 104 E C 0.814 177.399 176.600 -0.024 0.000 0.871 104 E CA 0.794 57.184 56.400 -0.017 0.000 1.064 104 E CB 0.060 29.750 29.700 -0.017 0.000 1.075 104 E HN 0.388 nan 8.360 nan 0.000 0.513 105 D N 2.191 122.577 120.400 -0.024 0.000 2.411 105 D HA -0.161 4.479 4.640 -0.000 0.000 0.226 105 D C 1.644 177.928 176.300 -0.027 0.000 0.988 105 D CA 0.312 54.295 54.000 -0.029 0.000 0.938 105 D CB -0.226 40.559 40.800 -0.025 0.000 0.883 105 D HN 0.205 nan 8.370 nan 0.000 0.525 106 I N 1.726 122.283 120.570 -0.023 0.000 2.076 106 I HA -0.242 3.928 4.170 -0.000 0.000 0.237 106 I C 2.785 178.886 176.117 -0.026 0.000 1.059 106 I CA 1.183 62.470 61.300 -0.021 0.000 1.317 106 I CB -1.835 36.155 38.000 -0.017 0.000 1.037 106 I HN 0.147 nan 8.210 nan 0.000 0.398 107 A N 0.627 123.429 122.820 -0.029 0.000 1.958 107 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 107 A C 2.492 180.048 177.584 -0.047 0.000 1.178 107 A CA 2.416 54.432 52.037 -0.036 0.000 0.642 107 A CB -0.765 18.213 19.000 -0.037 0.000 0.816 107 A HN 0.344 nan 8.150 nan 0.000 0.453 108 R N -0.837 119.632 120.500 -0.051 0.000 2.092 108 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 108 R C 1.952 178.218 176.300 -0.058 0.000 1.119 108 R CA 1.731 57.792 56.100 -0.063 0.000 0.970 108 R CB -0.188 30.076 30.300 -0.060 0.000 0.864 108 R HN 0.419 nan 8.270 nan 0.000 0.440 109 K N 0.058 120.432 120.400 -0.043 0.000 2.365 109 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 109 K C 1.489 178.067 176.600 -0.036 0.000 1.042 109 K CA 0.722 56.986 56.287 -0.038 0.000 0.987 109 K CB 0.306 32.790 32.500 -0.028 0.000 0.779 109 K HN 0.137 nan 8.250 nan 0.000 0.484 110 E N 0.583 120.762 120.200 -0.035 0.000 2.107 110 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 110 E C 1.747 178.326 176.600 -0.035 0.000 0.982 110 E CA 0.997 57.380 56.400 -0.030 0.000 0.809 110 E CB 0.062 29.747 29.700 -0.025 0.000 0.756 110 E HN 0.469 nan 8.360 nan 0.000 0.459 111 Q N 0.388 120.158 119.800 -0.050 0.000 1.994 111 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 111 Q C 2.356 178.315 176.000 -0.067 0.000 0.976 111 Q CA 0.538 56.305 55.803 -0.060 0.000 0.828 111 Q CB -0.448 28.236 28.738 -0.089 0.000 0.894 111 Q HN 0.150 nan 8.270 nan 0.000 0.432 112 L N 1.725 122.900 121.223 -0.081 0.000 1.991 112 L HA -0.166 4.173 4.340 -0.000 0.000 0.221 112 L C 1.347 178.175 176.870 -0.070 0.000 1.079 112 L CA 1.725 56.510 54.840 -0.092 0.000 0.778 112 L CB -1.013 41.000 42.059 -0.077 0.000 0.893 112 L HN 0.200 nan 8.230 nan 0.000 0.437 113 K N 0.115 120.487 120.400 -0.046 0.000 2.351 113 K HA -0.032 4.288 4.320 -0.000 0.000 0.287 113 K C 0.940 177.530 176.600 -0.017 0.000 1.068 113 K CA 0.860 57.131 56.287 -0.027 0.000 0.998 113 K CB 0.337 32.825 32.500 -0.019 0.000 0.968 113 K HN 0.338 nan 8.250 nan 0.000 0.464 114 S N 2.691 118.388 115.700 -0.006 0.000 2.884 114 S HA -0.184 4.286 4.470 -0.000 0.000 0.274 114 S C 1.018 175.626 174.600 0.013 0.000 1.308 114 S CA 1.257 59.464 58.200 0.011 0.000 1.340 114 S CB -0.658 62.548 63.200 0.011 0.000 1.657 114 S HN 0.742 nan 8.310 nan 0.000 0.699 115 L N 0.244 121.468 121.223 0.002 0.000 2.375 115 L HA 0.212 4.552 4.340 -0.000 0.000 0.215 115 L C 1.137 178.019 176.870 0.020 0.000 1.108 115 L CA 0.402 55.247 54.840 0.007 0.000 0.830 115 L CB -0.165 41.890 42.059 -0.006 0.000 0.959 115 L HN 0.339 nan 8.230 nan 0.000 0.457 116 L N 1.819 123.047 121.223 0.009 0.000 2.559 116 L HA -0.001 4.339 4.340 -0.000 0.000 0.282 116 L C -1.810 175.134 176.870 0.123 0.000 1.232 116 L CA -1.167 53.696 54.840 0.038 0.000 0.885 116 L CB 0.101 42.128 42.059 -0.053 0.000 1.131 116 L HN -0.103 nan 8.230 nan 0.000 0.498 117 P HA 0.174 nan 4.420 nan 0.000 0.272 117 P C -2.451 174.971 177.300 0.203 0.000 1.223 117 P CA -1.183 62.009 63.100 0.153 0.000 0.784 117 P CB -0.057 31.718 31.700 0.125 0.000 0.923 118 P HA 0.026 nan 4.420 nan 0.000 0.264 118 P C 1.222 178.518 177.300 -0.006 0.000 1.183 118 P CA 0.198 63.349 63.100 0.086 0.000 0.763 118 P CB 0.344 32.068 31.700 0.041 0.000 0.807 119 L N 2.133 123.303 121.223 -0.089 0.000 2.064 119 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 119 L C 1.310 178.079 176.870 -0.168 0.000 1.077 119 L CA 1.812 56.475 54.840 -0.296 0.000 0.766 119 L CB -0.400 41.524 42.059 -0.225 0.000 0.890 119 L HN 0.433 nan 8.230 nan 0.000 0.435 120 D N -0.712 119.640 120.400 -0.081 0.000 2.350 120 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 120 D C 1.318 177.579 176.300 -0.064 0.000 0.968 120 D CA 0.917 54.884 54.000 -0.056 0.000 0.894 120 D CB -0.379 40.406 40.800 -0.026 0.000 0.909 120 D HN 0.572 nan 8.370 nan 0.000 0.520 121 N N 0.162 118.819 118.700 -0.071 0.000 2.336 121 N HA 0.014 4.753 4.740 -0.000 0.000 0.189 121 N C -0.058 175.387 175.510 -0.109 0.000 1.113 121 N CA -0.222 52.789 53.050 -0.065 0.000 0.858 121 N CB 0.765 39.234 38.487 -0.031 0.000 0.970 121 N HN 0.008 nan 8.380 nan 0.000 0.471 122 I N 1.638 122.099 120.570 -0.182 0.000 2.337 122 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 122 I C 1.264 177.240 176.117 -0.234 0.000 1.046 122 I CA -0.033 61.087 61.300 -0.301 0.000 1.324 122 I CB 0.730 38.374 38.000 -0.593 0.000 1.409 122 I HN 0.037 nan 8.210 nan 0.000 0.494 123 I N 5.990 126.447 120.570 -0.188 0.000 2.429 123 I HA -0.046 4.124 4.170 -0.000 0.000 0.247 123 I C 1.108 177.150 176.117 -0.125 0.000 1.099 123 I CA 0.661 61.889 61.300 -0.120 0.000 1.422 123 I CB 0.140 38.094 38.000 -0.076 0.000 1.112 123 I HN 0.698 nan 8.210 nan 0.000 0.430 124 N N -1.121 117.485 118.700 -0.156 0.000 2.902 124 N HA 0.169 4.908 4.740 -0.000 0.000 0.268 124 N C 0.028 175.427 175.510 -0.186 0.000 1.450 124 N CA -0.683 52.285 53.050 -0.137 0.000 0.819 124 N CB 1.854 40.307 38.487 -0.057 0.000 1.540 124 N HN -0.249 nan 8.380 nan 0.000 0.545 125 L N 0.127 121.231 121.223 -0.199 0.000 2.201 125 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 125 L C 1.833 178.654 176.870 -0.083 0.000 1.105 125 L CA 1.412 56.174 54.840 -0.130 0.000 0.775 125 L CB -1.342 40.522 42.059 -0.325 0.000 0.913 125 L HN 0.562 nan 8.230 nan 0.000 0.440 126 Y N -0.447 119.859 120.300 0.012 0.000 2.293 126 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 126 Y C 2.391 178.319 175.900 0.046 0.000 1.137 126 Y CA 0.710 58.827 58.100 0.028 0.000 1.202 126 Y CB -0.698 37.754 38.460 -0.013 0.000 0.990 126 Y HN 0.217 nan 8.280 nan 0.000 0.537 127 D N -0.318 120.141 120.400 0.099 0.000 2.116 127 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 127 D C 2.011 178.368 176.300 0.096 0.000 0.998 127 D CA 1.405 55.422 54.000 0.028 0.000 0.836 127 D CB -0.561 40.139 40.800 -0.167 0.000 0.951 127 D HN 0.211 nan 8.370 nan 0.000 0.449 128 F N 1.222 121.261 119.950 0.148 0.000 2.095 128 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 128 F C 2.508 178.385 175.800 0.129 0.000 1.104 128 F CA 0.939 59.046 58.000 0.178 0.000 1.232 128 F CB -0.761 38.346 39.000 0.177 0.000 0.987 128 F HN 0.014 nan 8.300 nan 0.000 0.475 129 E N -0.876 119.498 120.200 0.291 0.000 2.085 129 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 129 E C 2.260 178.832 176.600 -0.046 0.000 0.994 129 E CA 1.495 57.881 56.400 -0.023 0.000 0.801 129 E CB -0.461 29.306 29.700 0.112 0.000 0.743 129 E HN 0.460 nan 8.360 nan 0.000 0.453 130 Y N 0.735 121.021 120.300 -0.024 0.000 2.114 130 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 130 Y C 1.890 177.711 175.900 -0.131 0.000 1.143 130 Y CA 1.365 59.416 58.100 -0.082 0.000 1.135 130 Y CB -0.491 37.947 38.460 -0.037 0.000 0.980 130 Y HN 0.080 nan 8.280 nan 0.000 0.499 131 L N 0.629 121.718 121.223 -0.222 0.000 2.042 131 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 131 L C 2.788 179.482 176.870 -0.293 0.000 1.076 131 L CA 1.961 56.624 54.840 -0.295 0.000 0.749 131 L CB -2.105 39.973 42.059 0.031 0.000 0.893 131 L HN 0.418 nan 8.230 nan 0.000 0.432 132 A N -0.424 122.302 122.820 -0.157 0.000 1.908 132 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 132 A C 2.549 179.861 177.584 -0.453 0.000 1.181 132 A CA 2.315 54.277 52.037 -0.124 0.000 0.627 132 A CB -0.894 18.163 19.000 0.095 0.000 0.818 132 A HN 0.574 nan 8.150 nan 0.000 0.445 133 S N -1.169 114.013 115.700 -0.864 0.000 2.399 133 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 133 S C 1.766 175.764 174.600 -1.003 0.000 1.022 133 S CA 1.544 58.799 58.200 -1.575 0.000 0.983 133 S CB -0.314 62.122 63.200 -1.273 0.000 0.803 133 S HN 0.545 nan 8.310 nan 0.000 0.480 134 Q N 0.917 120.296 119.800 -0.702 0.000 2.376 134 Q HA 0.120 4.459 4.340 -0.000 0.000 0.206 134 Q C 2.242 178.040 176.000 -0.336 0.000 0.921 134 Q CA 1.613 57.119 55.803 -0.495 0.000 0.911 134 Q CB -0.396 28.041 28.738 -0.502 0.000 1.032 134 Q HN 0.929 nan 8.270 nan 0.000 0.510 135 T N -3.242 111.133 114.554 -0.298 0.000 2.990 135 T HA 0.274 4.624 4.350 -0.000 0.000 0.249 135 T C 1.044 175.675 174.700 -0.114 0.000 1.039 135 T CA -0.190 61.803 62.100 -0.179 0.000 1.036 135 T CB 0.039 68.817 68.868 -0.151 0.000 0.994 135 T HN -0.037 nan 8.240 nan 0.000 0.489 136 L N 3.318 124.483 121.223 -0.096 0.000 2.472 136 L HA 0.347 4.686 4.340 -0.000 0.000 0.260 136 L C 1.081 177.942 176.870 -0.015 0.000 1.209 136 L CA -0.756 54.082 54.840 -0.004 0.000 0.817 136 L CB 0.041 42.171 42.059 0.118 0.000 1.106 136 L HN 0.292 nan 8.230 nan 0.000 0.479 137 T N -1.896 112.660 114.554 0.004 0.000 2.932 137 T HA 0.069 4.419 4.350 -0.000 0.000 0.312 137 T C 0.941 175.668 174.700 0.045 0.000 1.071 137 T CA -0.568 61.533 62.100 0.002 0.000 1.128 137 T CB 0.801 69.662 68.868 -0.013 0.000 0.984 137 T HN 0.548 nan 8.240 nan 0.000 0.549 138 K N 1.247 121.673 120.400 0.042 0.000 2.089 138 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 138 K C 2.557 179.219 176.600 0.103 0.000 1.048 138 K CA 2.362 58.704 56.287 0.091 0.000 0.926 138 K CB -0.224 32.308 32.500 0.054 0.000 0.714 138 K HN 0.916 nan 8.250 nan 0.000 0.448 139 Q N -0.102 119.718 119.800 0.033 0.000 2.269 139 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 139 Q C 1.911 177.887 176.000 -0.040 0.000 0.946 139 Q CA 1.080 56.881 55.803 -0.004 0.000 0.877 139 Q CB -0.027 28.688 28.738 -0.038 0.000 0.963 139 Q HN 0.203 nan 8.270 nan 0.000 0.472 140 A N 1.260 124.036 122.820 -0.072 0.000 1.873 140 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 140 A C 1.903 179.357 177.584 -0.216 0.000 1.186 140 A CA 1.085 52.962 52.037 -0.267 0.000 0.616 140 A CB -1.519 17.348 19.000 -0.223 0.000 0.823 140 A HN 0.745 nan 8.150 nan 0.000 0.442 141 W N 0.782 121.998 121.300 -0.139 0.000 2.333 141 W HA -0.255 4.404 4.660 -0.000 0.000 0.316 141 W C 2.342 178.873 176.519 0.020 0.000 1.215 141 W CA 2.042 59.382 57.345 -0.009 0.000 1.278 141 W CB -0.219 29.238 29.460 -0.006 0.000 1.154 141 W HN 0.429 nan 8.180 nan 0.000 0.486 142 A N -0.283 122.517 122.820 -0.033 0.000 1.883 142 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 142 A C 1.773 179.277 177.584 -0.134 0.000 1.186 142 A CA 1.850 53.807 52.037 -0.133 0.000 0.624 142 A CB -1.743 17.241 19.000 -0.027 0.000 0.822 142 A HN 0.561 nan 8.150 nan 0.000 0.444 143 Y N -1.265 118.921 120.300 -0.190 0.000 2.293 143 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 143 Y C 1.982 177.886 175.900 0.006 0.000 1.137 143 Y CA 1.645 59.664 58.100 -0.135 0.000 1.202 143 Y CB -0.138 38.225 38.460 -0.162 0.000 0.990 143 Y HN 0.395 nan 8.280 nan 0.000 0.537 144 Y N -1.357 118.840 120.300 -0.171 0.000 2.343 144 Y HA 0.004 4.553 4.550 -0.000 0.000 0.294 144 Y C 2.857 178.544 175.900 -0.354 0.000 1.122 144 Y CA 0.780 58.732 58.100 -0.247 0.000 1.173 144 Y CB -1.246 37.194 38.460 -0.033 0.000 1.077 144 Y HN 0.207 nan 8.280 nan 0.000 0.542 145 S N -1.083 114.418 115.700 -0.331 0.000 2.489 145 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 145 S C 1.243 175.585 174.600 -0.431 0.000 0.995 145 S CA 0.110 57.997 58.200 -0.521 0.000 0.934 145 S CB -0.441 61.917 63.200 -1.405 0.000 0.771 145 S HN 0.125 nan 8.310 nan 0.000 0.522 146 S N 0.697 116.164 115.700 -0.388 0.000 2.579 146 S HA 0.604 5.074 4.470 -0.000 0.000 0.275 146 S C 0.425 174.811 174.600 -0.356 0.000 1.345 146 S CA 0.024 58.035 58.200 -0.315 0.000 1.031 146 S CB 0.580 63.626 63.200 -0.257 0.000 0.892 146 S HN 0.758 nan 8.310 nan 0.000 0.529 147 G N 0.443 109.084 108.800 -0.264 0.000 3.015 147 G HA2 0.701 4.661 3.960 -0.000 0.000 0.281 147 G HA3 0.701 4.661 3.960 -0.000 0.000 0.281 147 G C -1.098 173.727 174.900 -0.125 0.000 1.386 147 G CA -0.446 44.520 45.100 -0.223 0.000 0.959 147 G HN 0.941 nan 8.290 nan 0.000 0.522 148 A N -0.405 122.364 122.820 -0.086 0.000 2.363 148 A HA 0.570 4.890 4.320 -0.000 0.000 0.270 148 A C 0.958 178.524 177.584 -0.030 0.000 1.121 148 A CA 0.544 52.545 52.037 -0.059 0.000 0.800 148 A CB -0.458 18.514 19.000 -0.047 0.000 1.052 148 A HN 1.030 nan 8.150 nan 0.000 0.493 149 N N 0.977 119.667 118.700 -0.016 0.000 1.320 149 N HA -0.260 4.480 4.740 -0.000 0.000 0.139 149 N C 0.228 175.746 175.510 0.013 0.000 0.550 149 N CA 2.233 55.290 53.050 0.011 0.000 1.036 149 N CB -0.640 37.871 38.487 0.040 0.000 1.344 149 N HN 0.784 nan 8.380 nan 0.000 0.468 150 D N 1.996 122.412 120.400 0.026 0.000 2.349 150 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 150 D C -0.214 176.082 176.300 -0.007 0.000 1.029 150 D CA 0.644 54.658 54.000 0.023 0.000 0.879 150 D CB -0.163 40.672 40.800 0.058 0.000 0.906 150 D HN 0.487 nan 8.370 nan 0.000 0.528 151 E N -0.491 119.695 120.200 -0.024 0.000 2.476 151 E HA -0.202 4.148 4.350 -0.000 0.000 0.251 151 E C 1.420 177.990 176.600 -0.051 0.000 1.130 151 E CA 0.284 56.684 56.400 -0.001 0.000 0.736 151 E CB -1.934 27.803 29.700 0.061 0.000 1.298 151 E HN 0.304 nan 8.360 nan 0.000 0.400 152 V N -2.978 116.824 119.914 -0.186 0.000 2.488 152 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 152 V C 1.998 177.936 176.094 -0.260 0.000 1.046 152 V CA 2.134 64.265 62.300 -0.283 0.000 1.053 152 V CB -0.112 31.400 31.823 -0.519 0.000 0.679 152 V HN 0.293 nan 8.190 nan 0.000 0.458 153 T N 0.196 114.593 114.554 -0.262 0.000 2.777 153 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 153 T C 1.778 176.458 174.700 -0.032 0.000 1.040 153 T CA 2.140 64.149 62.100 -0.151 0.000 1.141 153 T CB -0.523 68.278 68.868 -0.110 0.000 0.868 153 T HN 0.867 nan 8.240 nan 0.000 0.444 154 H N 1.644 120.663 119.070 -0.085 0.000 2.321 154 H HA -0.041 4.515 4.556 -0.000 0.000 0.295 154 H C 2.343 177.661 175.328 -0.017 0.000 1.102 154 H CA 1.851 57.873 56.048 -0.043 0.000 1.266 154 H CB -0.118 29.614 29.762 -0.050 0.000 1.363 154 H HN 0.213 nan 8.280 nan 0.000 0.492 155 R N -0.586 119.770 120.500 -0.240 0.000 2.093 155 R HA -0.066 4.274 4.340 -0.000 0.000 0.224 155 R C 2.296 178.522 176.300 -0.123 0.000 1.101 155 R CA 1.251 57.203 56.100 -0.247 0.000 0.979 155 R CB -0.034 30.176 30.300 -0.151 0.000 0.877 155 R HN 0.434 nan 8.270 nan 0.000 0.441 156 E N 0.830 120.965 120.200 -0.109 0.000 2.274 156 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 156 E C 1.274 177.830 176.600 -0.074 0.000 0.996 156 E CA 1.089 57.433 56.400 -0.093 0.000 0.840 156 E CB -0.079 29.558 29.700 -0.106 0.000 0.772 156 E HN 0.141 nan 8.360 nan 0.000 0.491 157 N N -0.035 118.641 118.700 -0.039 0.000 2.104 157 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 157 N C 1.539 177.097 175.510 0.079 0.000 1.024 157 N CA 1.648 54.705 53.050 0.013 0.000 0.853 157 N CB -0.479 38.048 38.487 0.067 0.000 1.008 157 N HN 0.440 nan 8.380 nan 0.000 0.424 158 H N 0.417 119.477 119.070 -0.016 0.000 2.329 158 H HA 0.208 4.764 4.556 -0.000 0.000 0.306 158 H C 1.407 176.692 175.328 -0.071 0.000 1.062 158 H CA 1.573 57.641 56.048 0.033 0.000 1.364 158 H CB -0.324 29.396 29.762 -0.070 0.000 1.409 158 H HN 0.252 nan 8.280 nan 0.000 0.519 159 N N 0.026 118.565 118.700 -0.267 0.000 2.272 159 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 159 N C 1.848 177.189 175.510 -0.283 0.000 1.014 159 N CA 0.662 53.480 53.050 -0.387 0.000 0.870 159 N CB -0.072 38.310 38.487 -0.175 0.000 0.975 159 N HN 0.435 nan 8.380 nan 0.000 0.433 160 A N 0.425 123.118 122.820 -0.211 0.000 2.019 160 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 160 A C 1.477 178.928 177.584 -0.222 0.000 1.164 160 A CA 0.939 52.858 52.037 -0.197 0.000 0.644 160 A CB -0.722 18.146 19.000 -0.221 0.000 0.805 160 A HN 0.313 nan 8.150 nan 0.000 0.449 161 Y N -0.198 120.000 120.300 -0.171 0.000 2.256 161 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 161 Y C 2.225 178.110 175.900 -0.025 0.000 1.155 161 Y CA 1.910 59.946 58.100 -0.107 0.000 1.203 161 Y CB -0.561 37.829 38.460 -0.117 0.000 0.980 161 Y HN 0.569 nan 8.280 nan 0.000 0.530 162 H N -1.569 117.434 119.070 -0.112 0.000 2.556 162 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 162 H C 1.762 177.074 175.328 -0.028 0.000 0.996 162 H CA -0.083 55.887 56.048 -0.129 0.000 1.157 162 H CB 0.242 29.939 29.762 -0.110 0.000 1.355 162 H HN 0.147 nan 8.280 nan 0.000 0.597 163 R N 0.595 121.144 120.500 0.081 0.000 2.310 163 R HA 0.183 4.523 4.340 -0.000 0.000 0.202 163 R C -0.300 176.051 176.300 0.085 0.000 0.933 163 R CA 0.146 56.292 56.100 0.077 0.000 1.054 163 R CB 0.434 30.739 30.300 0.009 0.000 0.985 163 R HN 0.147 nan 8.270 nan 0.000 0.489 164 I N 0.717 121.306 120.570 0.031 0.000 2.406 164 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 164 I C -0.732 175.299 176.117 -0.143 0.000 0.999 164 I CA -0.731 60.559 61.300 -0.016 0.000 1.124 164 I CB 1.530 39.474 38.000 -0.094 0.000 1.289 164 I HN -0.180 nan 8.210 nan 0.000 0.441 165 F N 4.515 124.334 119.950 -0.219 0.000 2.557 165 F HA 0.579 5.106 4.527 -0.000 0.000 0.336 165 F C -0.238 175.410 175.800 -0.255 0.000 1.058 165 F CA -0.535 57.303 58.000 -0.270 0.000 0.988 165 F CB 1.267 40.201 39.000 -0.109 0.000 1.275 165 F HN 0.099 nan 8.300 nan 0.000 0.488 166 F N 0.605 120.659 119.950 0.174 0.000 2.422 166 F HA 0.448 4.974 4.527 -0.000 0.000 0.333 166 F C -0.014 175.852 175.800 0.111 0.000 1.095 166 F CA -1.101 56.959 58.000 0.099 0.000 1.038 166 F CB 1.303 40.329 39.000 0.043 0.000 1.156 166 F HN 0.134 nan 8.300 nan 0.000 0.483 167 K N 4.199 124.777 120.400 0.297 0.000 2.459 167 K HA 0.291 4.611 4.320 -0.000 0.000 0.218 167 K C -2.573 174.102 176.600 0.126 0.000 1.067 167 K CA -1.644 54.746 56.287 0.173 0.000 1.045 167 K CB 0.477 33.051 32.500 0.124 0.000 1.623 167 K HN 0.237 nan 8.250 nan 0.000 0.509 168 P HA 0.149 nan 4.420 nan 0.000 0.281 168 P C -0.953 176.361 177.300 0.024 0.000 1.249 168 P CA -0.573 62.546 63.100 0.031 0.000 0.810 168 P CB 1.093 32.791 31.700 -0.003 0.000 1.008 169 K N 1.916 122.320 120.400 0.006 0.000 2.201 169 K HA 0.408 4.728 4.320 -0.000 0.000 0.278 169 K C 0.349 176.950 176.600 0.001 0.000 1.027 169 K CA -0.636 55.656 56.287 0.008 0.000 0.909 169 K CB 0.326 32.830 32.500 0.007 0.000 1.062 169 K HN 0.399 nan 8.250 nan 0.000 0.465 170 I N -0.458 120.116 120.570 0.006 0.000 2.947 170 I HA 0.348 4.518 4.170 -0.000 0.000 0.314 170 I C 0.133 176.251 176.117 0.003 0.000 1.028 170 I CA -0.812 60.489 61.300 0.003 0.000 1.077 170 I CB 0.516 38.519 38.000 0.006 0.000 1.274 170 I HN 0.646 nan 8.210 nan 0.000 0.485 171 L N 0.806 122.030 121.223 0.001 0.000 3.608 171 L HA -0.124 4.216 4.340 -0.000 0.000 0.422 171 L C -0.918 175.953 176.870 0.002 0.000 1.260 171 L CA -0.073 54.768 54.840 0.002 0.000 0.889 171 L CB -1.571 40.490 42.059 0.004 0.000 1.821 171 L HN 0.548 nan 8.230 nan 0.000 0.884 172 V N -0.465 119.449 119.914 -0.000 0.000 2.448 172 V HA 0.272 4.392 4.120 -0.000 0.000 0.295 172 V C 0.383 176.476 176.094 -0.001 0.000 1.025 172 V CA -0.557 61.743 62.300 -0.000 0.000 0.859 172 V CB 1.938 33.760 31.823 -0.001 0.000 0.988 172 V HN 0.193 nan 8.190 nan 0.000 0.431 173 D N 4.053 124.453 120.400 0.000 0.000 2.402 173 D HA 0.016 4.655 4.640 -0.000 0.000 0.268 173 D C 0.666 176.966 176.300 -0.001 0.000 1.294 173 D CA 0.343 54.343 54.000 0.000 0.000 0.945 173 D CB 1.108 41.910 40.800 0.002 0.000 1.112 173 D HN 0.455 nan 8.370 nan 0.000 0.517 174 V N 2.447 122.360 119.914 -0.002 0.000 3.085 174 V HA 0.276 4.396 4.120 -0.000 0.000 0.345 174 V C 1.921 178.014 176.094 -0.002 0.000 1.397 174 V CA -0.571 61.726 62.300 -0.004 0.000 1.165 174 V CB 0.117 31.934 31.823 -0.010 0.000 1.153 174 V HN 0.421 nan 8.190 nan 0.000 0.495 175 R N 1.598 122.098 120.500 0.000 0.000 2.133 175 R HA -0.062 4.278 4.340 -0.000 0.000 0.247 175 R C 0.642 176.944 176.300 0.004 0.000 1.151 175 R CA 1.344 57.445 56.100 0.002 0.000 0.971 175 R CB 0.140 30.441 30.300 0.003 0.000 0.866 175 R HN 0.510 nan 8.270 nan 0.000 0.447 176 K N 0.509 120.912 120.400 0.005 0.000 2.413 176 K HA 0.324 4.643 4.320 -0.000 0.000 0.257 176 K C -1.496 175.110 176.600 0.010 0.000 0.946 176 K CA -0.478 55.815 56.287 0.008 0.000 0.823 176 K CB 2.318 34.824 32.500 0.010 0.000 1.109 176 K HN -0.159 nan 8.250 nan 0.000 0.427 177 V N 2.140 122.062 119.914 0.013 0.000 2.735 177 V HA 0.291 4.411 4.120 -0.000 0.000 0.310 177 V C -0.985 175.123 176.094 0.024 0.000 1.061 177 V CA -0.889 61.420 62.300 0.015 0.000 0.913 177 V CB 2.090 33.920 31.823 0.010 0.000 1.005 177 V HN 0.765 nan 8.190 nan 0.000 0.428 178 D N 2.307 122.725 120.400 0.029 0.000 2.629 178 D HA 0.514 5.154 4.640 -0.000 0.000 0.250 178 D C 0.346 176.671 176.300 0.042 0.000 1.126 178 D CA -0.512 53.512 54.000 0.040 0.000 0.852 178 D CB 1.622 42.450 40.800 0.048 0.000 1.335 178 D HN 0.564 nan 8.370 nan 0.000 0.518 179 I N 1.091 121.687 120.570 0.043 0.000 4.025 179 I HA 0.308 4.478 4.170 -0.000 0.000 0.336 179 I C 0.274 176.404 176.117 0.021 0.000 1.390 179 I CA -0.558 60.768 61.300 0.043 0.000 1.099 179 I CB 0.181 38.218 38.000 0.061 0.000 1.049 179 I HN 0.222 nan 8.210 nan 0.000 0.394 180 S N 0.473 116.183 115.700 0.017 0.000 2.584 180 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 180 S C 0.219 174.771 174.600 -0.081 0.000 1.346 180 S CA 0.047 58.214 58.200 -0.055 0.000 1.018 180 S CB 1.524 64.758 63.200 0.057 0.000 0.899 180 S HN 0.452 nan 8.310 nan 0.000 0.542 181 T N -0.123 114.290 114.554 -0.234 0.000 2.693 181 T HA 0.361 4.711 4.350 -0.000 0.000 0.304 181 T C -2.567 172.025 174.700 -0.180 0.000 1.471 181 T CA -0.649 61.379 62.100 -0.119 0.000 0.993 181 T CB 1.275 70.135 68.868 -0.013 0.000 1.554 181 T HN 0.922 nan 8.240 nan 0.000 0.496 182 D N 1.581 121.970 120.400 -0.018 0.000 2.256 182 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 182 D C -0.974 175.392 176.300 0.109 0.000 1.042 182 D CA -0.624 53.401 54.000 0.042 0.000 0.841 182 D CB 1.661 42.513 40.800 0.086 0.000 1.223 182 D HN 0.475 nan 8.370 nan 0.000 0.470 183 M N 2.521 122.234 119.600 0.188 0.000 2.151 183 M HA 0.164 4.644 4.480 -0.000 0.000 0.290 183 M C -0.813 175.662 176.300 0.291 0.000 0.965 183 M CA -0.781 54.715 55.300 0.327 0.000 0.930 183 M CB 1.817 34.741 32.600 0.540 0.000 1.560 183 M HN 0.235 nan 8.290 nan 0.000 0.438 184 L N 3.175 124.518 121.223 0.199 0.000 3.597 184 L HA -0.206 4.134 4.340 -0.000 0.000 0.440 184 L C 1.128 178.060 176.870 0.105 0.000 1.277 184 L CA 1.731 56.629 54.840 0.096 0.000 0.852 184 L CB -2.586 39.464 42.059 -0.015 0.000 1.708 184 L HN 1.191 nan 8.230 nan 0.000 0.885 185 G N -1.748 107.110 108.800 0.097 0.000 2.189 185 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 185 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 185 G C 0.634 175.601 174.900 0.112 0.000 0.975 185 G CA 0.680 45.834 45.100 0.089 0.000 0.644 185 G HN 0.675 nan 8.290 nan 0.000 0.537 186 S N 0.170 115.958 115.700 0.148 0.000 2.525 186 S HA 0.522 4.992 4.470 -0.000 0.000 0.290 186 S C -0.106 174.584 174.600 0.151 0.000 1.152 186 S CA -0.639 57.649 58.200 0.147 0.000 1.072 186 S CB 1.119 64.413 63.200 0.157 0.000 1.027 186 S HN 0.397 nan 8.310 nan 0.000 0.500 187 H N 2.918 122.023 119.070 0.059 0.000 2.767 187 H HA 0.413 4.969 4.556 -0.000 0.000 0.316 187 H C -0.800 174.548 175.328 0.032 0.000 1.059 187 H CA -0.073 56.003 56.048 0.046 0.000 1.461 187 H CB 0.361 30.139 29.762 0.028 0.000 1.475 187 H HN 0.372 nan 8.280 nan 0.000 0.531 188 V N 3.101 122.776 119.914 -0.399 0.000 2.680 188 V HA 0.125 4.244 4.120 -0.000 0.000 0.309 188 V C 0.654 176.563 176.094 -0.310 0.000 1.052 188 V CA -0.989 61.167 62.300 -0.241 0.000 0.908 188 V CB 1.924 33.678 31.823 -0.115 0.000 1.001 188 V HN 0.686 nan 8.190 nan 0.000 0.431 189 D N 1.580 121.880 120.400 -0.165 0.000 2.117 189 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 189 D C 0.885 177.108 176.300 -0.129 0.000 0.987 189 D CA 1.867 55.803 54.000 -0.106 0.000 0.829 189 D CB 0.191 40.946 40.800 -0.075 0.000 0.961 189 D HN 0.683 nan 8.370 nan 0.000 0.460 190 V N -2.729 117.056 119.914 -0.216 0.000 3.113 190 V HA 0.535 4.655 4.120 -0.000 0.000 0.316 190 V C -2.478 173.522 176.094 -0.157 0.000 1.125 190 V CA -1.709 60.453 62.300 -0.230 0.000 1.026 190 V CB 2.104 33.590 31.823 -0.561 0.000 1.080 190 V HN -0.230 nan 8.190 nan 0.000 0.444 191 P HA 0.308 nan 4.420 nan 0.000 0.254 191 P C -0.674 176.802 177.300 0.294 0.000 1.620 191 P CA 0.083 63.269 63.100 0.144 0.000 1.050 191 P CB -0.574 31.224 31.700 0.162 0.000 1.539 192 F N -0.381 119.677 119.950 0.181 0.000 2.675 192 F HA 0.810 5.336 4.527 -0.000 0.000 0.324 192 F C -1.223 174.715 175.800 0.231 0.000 1.106 192 F CA -1.880 56.220 58.000 0.166 0.000 0.970 192 F CB 0.942 39.986 39.000 0.073 0.000 1.385 192 F HN -0.124 nan 8.300 nan 0.000 0.489 193 Y N -1.578 118.959 120.300 0.396 0.000 2.670 193 Y HA 0.710 5.259 4.550 -0.000 0.000 0.334 193 Y C -1.950 174.081 175.900 0.218 0.000 1.185 193 Y CA -2.104 56.072 58.100 0.127 0.000 1.053 193 Y CB 0.825 39.289 38.460 0.007 0.000 1.298 193 Y HN 0.529 nan 8.280 nan 0.000 0.459 194 V N 2.462 122.431 119.914 0.092 0.000 2.389 194 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 194 V C 0.558 176.747 176.094 0.158 0.000 1.049 194 V CA -0.182 62.121 62.300 0.004 0.000 0.932 194 V CB 0.387 32.003 31.823 -0.346 0.000 1.011 194 V HN 0.827 nan 8.190 nan 0.000 0.475 195 S N 3.994 119.771 115.700 0.129 0.000 2.593 195 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 195 S C 0.576 175.155 174.600 -0.036 0.000 1.334 195 S CA -0.051 58.209 58.200 0.100 0.000 1.015 195 S CB 0.809 64.014 63.200 0.010 0.000 0.912 195 S HN 1.098 nan 8.310 nan 0.000 0.541 196 A N 2.498 125.251 122.820 -0.112 0.000 2.425 196 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 196 A C 0.161 177.663 177.584 -0.137 0.000 1.084 196 A CA -0.061 51.887 52.037 -0.149 0.000 0.781 196 A CB 0.207 19.077 19.000 -0.217 0.000 1.019 196 A HN 0.726 nan 8.150 nan 0.000 0.490 197 T N 1.683 116.176 114.554 -0.103 0.000 3.348 197 T HA 0.474 4.824 4.350 -0.000 0.000 0.328 197 T C 0.277 174.974 174.700 -0.005 0.000 0.913 197 T CA 0.184 62.230 62.100 -0.090 0.000 1.043 197 T CB 0.484 69.254 68.868 -0.164 0.000 1.021 197 T HN 1.233 nan 8.240 nan 0.000 0.461 198 G N 2.188 111.046 108.800 0.096 0.000 2.554 198 G HA2 0.470 4.429 3.960 -0.000 0.000 0.238 198 G HA3 0.470 4.429 3.960 -0.000 0.000 0.238 198 G C 0.451 175.507 174.900 0.259 0.000 1.259 198 G CA -0.428 44.786 45.100 0.190 0.000 0.843 198 G HN 1.061 nan 8.290 nan 0.000 0.582 199 L N -0.297 121.034 121.223 0.181 0.000 3.713 199 L HA -0.214 4.126 4.340 -0.000 0.000 0.499 199 L C 1.499 178.507 176.870 0.231 0.000 1.281 199 L CA -0.488 54.441 54.840 0.148 0.000 0.796 199 L CB -2.111 39.949 42.059 0.001 0.000 1.535 199 L HN 0.585 nan 8.230 nan 0.000 0.851 200 C N -0.608 118.786 119.300 0.158 0.000 2.466 200 C HA -0.091 4.368 4.460 -0.000 0.000 0.283 200 C C 2.417 177.516 174.990 0.182 0.000 1.472 200 C CA 0.805 59.917 59.018 0.157 0.000 1.765 200 C CB -0.689 27.079 27.740 0.047 0.000 1.724 200 C HN 0.580 nan 8.230 nan 0.000 0.560 201 K N 0.532 121.012 120.400 0.132 0.000 2.432 201 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 201 K C 1.645 178.296 176.600 0.086 0.000 1.038 201 K CA 0.521 56.862 56.287 0.090 0.000 0.986 201 K CB -0.049 32.482 32.500 0.051 0.000 0.782 201 K HN 0.507 nan 8.250 nan 0.000 0.485 202 L N -1.020 120.270 121.223 0.112 0.000 2.056 202 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 202 L C 2.290 179.197 176.870 0.063 0.000 1.078 202 L CA 1.569 56.422 54.840 0.022 0.000 0.749 202 L CB -0.410 41.575 42.059 -0.123 0.000 0.901 202 L HN 0.314 nan 8.230 nan 0.000 0.433 203 G N -1.393 107.547 108.800 0.232 0.000 2.490 203 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.211 203 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.211 203 G C 0.686 175.682 174.900 0.160 0.000 1.159 203 G CA -0.050 45.208 45.100 0.264 0.000 0.819 203 G HN 0.197 nan 8.290 nan 0.000 0.539 204 N N 0.763 119.549 118.700 0.143 0.000 2.816 204 N HA 0.320 5.060 4.740 -0.000 0.000 0.236 204 N C -1.977 173.571 175.510 0.064 0.000 1.076 204 N CA -1.985 51.114 53.050 0.083 0.000 0.902 204 N CB 2.091 40.619 38.487 0.069 0.000 1.149 204 N HN -0.079 nan 8.380 nan 0.000 0.506 205 P HA -0.015 nan 4.420 nan 0.000 0.217 205 P C 1.512 178.828 177.300 0.026 0.000 1.151 205 P CA 0.780 63.900 63.100 0.033 0.000 0.828 205 P CB 0.560 32.272 31.700 0.021 0.000 0.788 206 L N -0.844 120.392 121.223 0.023 0.000 2.072 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 206 L C 2.087 178.968 176.870 0.019 0.000 1.079 206 L CA 1.434 56.285 54.840 0.018 0.000 0.752 206 L CB -0.643 41.425 42.059 0.015 0.000 0.906 206 L HN -0.013 nan 8.230 nan 0.000 0.436 207 E N -0.822 119.392 120.200 0.023 0.000 2.391 207 E HA 0.170 4.520 4.350 -0.000 0.000 0.206 207 E C 1.364 177.977 176.600 0.022 0.000 0.851 207 E CA 0.787 57.199 56.400 0.020 0.000 1.059 207 E CB 0.230 29.940 29.700 0.016 0.000 1.065 207 E HN 0.312 nan 8.360 nan 0.000 0.512 208 G N 2.411 111.230 108.800 0.032 0.000 2.622 208 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.307 208 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.307 208 G C 0.858 175.770 174.900 0.019 0.000 1.226 208 G CA 0.908 46.031 45.100 0.038 0.000 0.997 208 G HN 0.278 nan 8.290 nan 0.000 0.551 209 E N 0.909 121.119 120.200 0.017 0.000 2.338 209 E HA 0.073 4.423 4.350 -0.000 0.000 0.197 209 E C 2.477 179.069 176.600 -0.013 0.000 1.007 209 E CA 1.289 57.688 56.400 -0.003 0.000 0.849 209 E CB -0.047 29.659 29.700 0.009 0.000 0.774 209 E HN 0.554 nan 8.360 nan 0.000 0.506 210 K N 0.429 120.827 120.400 -0.004 0.000 2.057 210 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 210 K C 1.370 177.958 176.600 -0.020 0.000 1.049 210 K CA 1.336 57.617 56.287 -0.010 0.000 0.931 210 K CB -0.062 32.438 32.500 -0.001 0.000 0.714 210 K HN 0.080 nan 8.250 nan 0.000 0.440 211 D N 0.501 120.892 120.400 -0.014 0.000 2.218 211 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 211 D C 1.846 178.119 176.300 -0.044 0.000 0.976 211 D CA 0.578 54.567 54.000 -0.018 0.000 0.853 211 D CB 0.019 40.818 40.800 -0.001 0.000 0.939 211 D HN -0.089 nan 8.370 nan 0.000 0.481 212 V N 1.166 121.044 119.914 -0.060 0.000 2.261 212 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 212 V C 2.564 178.584 176.094 -0.123 0.000 1.047 212 V CA 1.756 63.992 62.300 -0.106 0.000 1.015 212 V CB -0.896 30.855 31.823 -0.120 0.000 0.642 212 V HN 0.184 nan 8.190 nan 0.000 0.446 213 A N 0.318 123.079 122.820 -0.098 0.000 1.903 213 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 213 A C 2.374 179.906 177.584 -0.086 0.000 1.191 213 A CA 2.286 54.265 52.037 -0.097 0.000 0.638 213 A CB -0.561 18.398 19.000 -0.068 0.000 0.823 213 A HN 0.538 nan 8.150 nan 0.000 0.451 214 R N -1.270 119.193 120.500 -0.062 0.000 2.070 214 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 214 R C 2.478 178.746 176.300 -0.054 0.000 1.138 214 R CA 1.352 57.423 56.100 -0.047 0.000 0.936 214 R CB -1.122 29.162 30.300 -0.027 0.000 0.839 214 R HN 0.528 nan 8.270 nan 0.000 0.429 215 G N 0.731 109.496 108.800 -0.058 0.000 2.485 215 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 215 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 215 G C 1.392 176.236 174.900 -0.093 0.000 1.115 215 G CA 0.962 46.025 45.100 -0.062 0.000 0.751 215 G HN 0.364 nan 8.290 nan 0.000 0.567 216 C N -0.167 119.054 119.300 -0.132 0.000 2.539 216 C HA 0.383 4.843 4.460 -0.000 0.000 0.268 216 C C 2.541 177.453 174.990 -0.130 0.000 1.395 216 C CA 0.620 59.538 59.018 -0.167 0.000 1.757 216 C CB -0.404 27.203 27.740 -0.221 0.000 1.851 216 C HN 0.529 nan 8.230 nan 0.000 0.545 217 G N -0.505 108.238 108.800 -0.095 0.000 3.443 217 G HA2 0.068 4.027 3.960 -0.000 0.000 0.252 217 G HA3 0.068 4.027 3.960 -0.000 0.000 0.252 217 G C 1.227 176.097 174.900 -0.049 0.000 1.015 217 G CA 0.360 45.415 45.100 -0.075 0.000 0.891 217 G HN 0.623 nan 8.290 nan 0.000 0.510 218 Q N 0.139 119.915 119.800 -0.040 0.000 2.378 218 Q HA 0.316 4.656 4.340 -0.000 0.000 0.205 218 Q C 1.134 177.126 176.000 -0.014 0.000 0.954 218 Q CA 0.921 56.710 55.803 -0.023 0.000 0.901 218 Q CB 0.251 28.979 28.738 -0.017 0.000 0.981 218 Q HN 0.244 nan 8.270 nan 0.000 0.483 219 G N -0.062 108.730 108.800 -0.014 0.000 3.075 219 G HA2 0.360 4.319 3.960 -0.000 0.000 0.253 219 G HA3 0.360 4.319 3.960 -0.000 0.000 0.253 219 G C 0.590 175.487 174.900 -0.006 0.000 1.353 219 G CA -0.170 44.928 45.100 -0.004 0.000 1.051 219 G HN 0.010 nan 8.290 nan 0.000 0.553 220 V N -0.185 119.730 119.914 0.002 0.000 2.515 220 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 220 V C 1.363 177.455 176.094 -0.004 0.000 1.058 220 V CA 1.668 63.970 62.300 0.002 0.000 1.064 220 V CB -1.100 30.729 31.823 0.011 0.000 0.675 220 V HN 0.531 nan 8.190 nan 0.000 0.461 221 T N 0.772 115.323 114.554 -0.005 0.000 2.829 221 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 221 T C -0.336 174.329 174.700 -0.059 0.000 0.990 221 T CA -0.436 61.651 62.100 -0.022 0.000 1.028 221 T CB 1.853 70.720 68.868 -0.001 0.000 0.951 221 T HN 0.158 nan 8.240 nan 0.000 0.460 222 K N 2.368 122.714 120.400 -0.089 0.000 2.367 222 K HA 0.561 4.881 4.320 -0.000 0.000 0.263 222 K C -1.057 175.426 176.600 -0.195 0.000 1.000 222 K CA -0.438 55.776 56.287 -0.121 0.000 0.891 222 K CB 1.098 33.544 32.500 -0.091 0.000 1.117 222 K HN 0.359 nan 8.250 nan 0.000 0.443 223 V N 5.552 125.323 119.914 -0.239 0.000 2.435 223 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 223 V C -2.176 173.710 176.094 -0.346 0.000 1.030 223 V CA -2.431 59.670 62.300 -0.332 0.000 0.881 223 V CB 1.344 32.961 31.823 -0.344 0.000 0.983 223 V HN 0.646 nan 8.190 nan 0.000 0.445 224 P HA 0.128 nan 4.420 nan 0.000 0.268 224 P C -0.874 176.092 177.300 -0.556 0.000 1.205 224 P CA -0.025 62.677 63.100 -0.664 0.000 0.771 224 P CB 0.400 31.426 31.700 -1.123 0.000 0.858 225 Q N 2.829 122.293 119.800 -0.559 0.000 2.333 225 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 225 Q C -1.016 174.799 176.000 -0.309 0.000 1.007 225 Q CA -0.643 54.947 55.803 -0.354 0.000 0.810 225 Q CB 0.876 29.459 28.738 -0.259 0.000 1.264 225 Q HN 0.391 nan 8.270 nan 0.000 0.452 226 M N 5.282 124.773 119.600 -0.181 0.000 2.146 226 M HA 0.357 4.837 4.480 -0.000 0.000 0.352 226 M C -1.013 175.215 176.300 -0.120 0.000 1.343 226 M CA -0.259 54.971 55.300 -0.117 0.000 1.115 226 M CB 0.516 33.008 32.600 -0.180 0.000 1.657 226 M HN 0.606 nan 8.290 nan 0.000 0.471 227 I N 2.875 123.387 120.570 -0.098 0.000 2.331 227 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 227 I C 0.366 176.300 176.117 -0.305 0.000 0.998 227 I CA -0.506 60.730 61.300 -0.107 0.000 1.267 227 I CB 1.610 39.655 38.000 0.074 0.000 1.386 227 I HN 0.561 nan 8.210 nan 0.000 0.476 228 S N 3.375 118.952 115.700 -0.205 0.000 2.549 228 S HA 0.072 4.542 4.470 -0.000 0.000 0.279 228 S C 1.323 175.792 174.600 -0.219 0.000 1.321 228 S CA -0.356 57.714 58.200 -0.216 0.000 1.054 228 S CB 0.828 63.997 63.200 -0.051 0.000 0.899 228 S HN 0.727 nan 8.310 nan 0.000 0.497 229 T N 4.480 118.868 114.554 -0.275 0.000 2.897 229 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 229 T C 1.288 176.125 174.700 0.228 0.000 1.084 229 T CA 1.519 63.635 62.100 0.026 0.000 1.123 229 T CB -0.205 68.738 68.868 0.125 0.000 0.865 229 T HN 0.715 nan 8.240 nan 0.000 0.496 230 A N 0.507 123.474 122.820 0.245 0.000 2.507 230 A HA 0.720 5.039 4.320 -0.000 0.000 0.270 230 A C 0.939 178.646 177.584 0.205 0.000 1.318 230 A CA -0.237 51.994 52.037 0.324 0.000 0.924 230 A CB -0.282 18.935 19.000 0.362 0.000 1.061 230 A HN 0.445 nan 8.150 nan 0.000 0.516 231 A N 0.464 123.369 122.820 0.143 0.000 2.498 231 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 231 A C 1.510 179.160 177.584 0.110 0.000 1.068 231 A CA 0.437 52.538 52.037 0.106 0.000 0.766 231 A CB 0.136 19.188 19.000 0.087 0.000 1.003 231 A HN 1.049 nan 8.150 nan 0.000 0.497 232 S N 0.445 116.198 115.700 0.089 0.000 2.489 232 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 232 S C 0.701 175.337 174.600 0.060 0.000 0.995 232 S CA 0.413 58.657 58.200 0.073 0.000 0.934 232 S CB -0.675 62.561 63.200 0.060 0.000 0.771 232 S HN 0.649 nan 8.310 nan 0.000 0.522 233 C N 2.945 122.281 119.300 0.059 0.000 2.335 233 C HA 0.765 5.225 4.460 -0.000 0.000 0.363 233 C C 1.147 176.174 174.990 0.062 0.000 1.198 233 C CA -0.857 58.191 59.018 0.050 0.000 2.279 233 C CB 1.189 28.953 27.740 0.039 0.000 2.334 233 C HN 0.653 nan 8.230 nan 0.000 0.559 234 S N 1.692 117.421 115.700 0.049 0.000 2.592 234 S HA 0.199 4.669 4.470 -0.000 0.000 0.271 234 S C -1.934 172.701 174.600 0.058 0.000 1.326 234 S CA -0.582 57.648 58.200 0.050 0.000 1.024 234 S CB 0.583 63.799 63.200 0.026 0.000 0.921 234 S HN 0.584 nan 8.310 nan 0.000 0.527 235 P HA -0.147 nan 4.420 nan 0.000 0.218 235 P C 1.286 178.593 177.300 0.012 0.000 1.146 235 P CA 1.207 64.342 63.100 0.058 0.000 0.813 235 P CB 0.007 31.688 31.700 -0.031 0.000 0.778 236 E N 0.206 120.405 120.200 -0.001 0.000 2.076 236 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 236 E C 1.840 178.439 176.600 -0.002 0.000 0.979 236 E CA 0.966 57.361 56.400 -0.009 0.000 0.807 236 E CB -0.968 28.723 29.700 -0.014 0.000 0.761 236 E HN 0.355 nan 8.360 nan 0.000 0.454 237 E N 0.498 120.701 120.200 0.006 0.000 2.265 237 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 237 E C 2.007 178.611 176.600 0.005 0.000 0.996 237 E CA 0.674 57.078 56.400 0.007 0.000 0.832 237 E CB -0.054 29.654 29.700 0.013 0.000 0.756 237 E HN 0.284 nan 8.360 nan 0.000 0.491 238 I N -0.253 120.324 120.570 0.011 0.000 2.628 238 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 238 I C 1.977 178.090 176.117 -0.007 0.000 1.119 238 I CA 0.455 61.759 61.300 0.007 0.000 1.448 238 I CB 0.077 38.093 38.000 0.026 0.000 1.133 238 I HN 0.052 nan 8.210 nan 0.000 0.438 239 I N 0.456 121.023 120.570 -0.004 0.000 2.252 239 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 239 I C 2.004 178.109 176.117 -0.021 0.000 1.102 239 I CA 1.305 62.595 61.300 -0.016 0.000 1.385 239 I CB -0.262 37.729 38.000 -0.015 0.000 1.064 239 I HN 0.175 nan 8.210 nan 0.000 0.414 240 E N 0.750 120.940 120.200 -0.016 0.000 2.526 240 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 240 E C 1.579 178.170 176.600 -0.016 0.000 1.091 240 E CA 0.445 56.835 56.400 -0.015 0.000 0.880 240 E CB 0.213 29.906 29.700 -0.012 0.000 0.873 240 E HN 0.486 nan 8.360 nan 0.000 0.527 241 A N 0.524 123.333 122.820 -0.018 0.000 2.229 241 A HA 0.358 4.678 4.320 -0.000 0.000 0.211 241 A C 1.225 178.793 177.584 -0.028 0.000 1.193 241 A CA 0.129 52.155 52.037 -0.019 0.000 0.879 241 A CB 0.441 19.431 19.000 -0.016 0.000 0.911 241 A HN 0.154 nan 8.150 nan 0.000 0.492 242 A N 1.824 124.622 122.820 -0.036 0.000 2.526 242 A HA 0.438 4.758 4.320 -0.000 0.000 0.267 242 A C -1.135 176.425 177.584 -0.039 0.000 1.095 242 A CA -0.558 51.450 52.037 -0.047 0.000 0.775 242 A CB -0.153 18.811 19.000 -0.059 0.000 1.036 242 A HN 0.274 nan 8.150 nan 0.000 0.510 243 P HA 0.033 nan 4.420 nan 0.000 0.249 243 P C 0.097 177.380 177.300 -0.029 0.000 1.241 243 P CA 0.708 63.791 63.100 -0.028 0.000 0.781 243 P CB 0.177 31.862 31.700 -0.025 0.000 1.088 244 S N -0.092 115.586 115.700 -0.036 0.000 2.614 244 S HA 0.272 4.741 4.470 -0.000 0.000 0.288 244 S C 0.533 175.111 174.600 -0.036 0.000 1.137 244 S CA -0.548 57.632 58.200 -0.033 0.000 0.992 244 S CB 1.585 64.763 63.200 -0.037 0.000 1.026 244 S HN -0.169 nan 8.310 nan 0.000 0.486 245 D N 3.799 124.182 120.400 -0.028 0.000 2.218 245 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 245 D C 1.601 177.884 176.300 -0.029 0.000 0.976 245 D CA 1.417 55.401 54.000 -0.026 0.000 0.853 245 D CB 0.100 40.889 40.800 -0.018 0.000 0.939 245 D HN 0.624 nan 8.370 nan 0.000 0.481 246 K N -0.106 120.277 120.400 -0.028 0.000 2.148 246 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 246 K C 0.870 177.443 176.600 -0.045 0.000 1.050 246 K CA 0.424 56.696 56.287 -0.025 0.000 0.942 246 K CB -0.104 32.386 32.500 -0.017 0.000 0.724 246 K HN 0.499 nan 8.250 nan 0.000 0.446 247 Q N 1.578 121.338 119.800 -0.067 0.000 2.432 247 Q HA 0.088 4.427 4.340 -0.000 0.000 0.264 247 Q C -0.051 175.871 176.000 -0.130 0.000 1.035 247 Q CA -0.089 55.648 55.803 -0.109 0.000 0.908 247 Q CB 0.478 29.144 28.738 -0.120 0.000 1.280 247 Q HN 0.307 nan 8.270 nan 0.000 0.455 248 I N -1.235 119.213 120.570 -0.204 0.000 2.693 248 I HA 0.506 4.675 4.170 -0.000 0.000 0.303 248 I C -1.271 174.609 176.117 -0.395 0.000 1.025 248 I CA -1.149 60.002 61.300 -0.249 0.000 1.086 248 I CB 2.322 40.186 38.000 -0.226 0.000 1.268 248 I HN 0.713 nan 8.210 nan 0.000 0.440 249 Q N 4.431 124.033 119.800 -0.330 0.000 2.305 249 Q HA 0.455 4.795 4.340 -0.000 0.000 0.271 249 Q C -1.919 174.004 176.000 -0.128 0.000 1.046 249 Q CA -0.566 55.060 55.803 -0.294 0.000 0.798 249 Q CB 2.321 30.991 28.738 -0.113 0.000 1.286 249 Q HN 0.552 nan 8.270 nan 0.000 0.435 250 W N 1.399 122.692 121.300 -0.011 0.000 2.578 250 W HA 0.398 5.058 4.660 -0.000 0.000 0.346 250 W C -0.599 175.987 176.519 0.112 0.000 1.075 250 W CA -1.031 56.352 57.345 0.063 0.000 1.233 250 W CB 0.673 30.177 29.460 0.073 0.000 1.358 250 W HN 0.557 nan 8.180 nan 0.000 0.574 251 Y N 2.216 122.681 120.300 0.274 0.000 2.335 251 Y HA 0.185 4.735 4.550 -0.000 0.000 0.338 251 Y C 0.264 176.249 175.900 0.142 0.000 0.977 251 Y CA -0.576 57.609 58.100 0.142 0.000 1.114 251 Y CB 1.209 39.721 38.460 0.088 0.000 1.182 251 Y HN 0.220 nan 8.280 nan 0.000 0.463 252 Q N 6.192 125.718 119.800 -0.456 0.000 2.256 252 Q HA 0.346 4.686 4.340 -0.000 0.000 0.254 252 Q C -2.104 173.619 176.000 -0.461 0.000 0.916 252 Q CA -0.715 54.880 55.803 -0.346 0.000 0.932 252 Q CB 1.563 30.076 28.738 -0.375 0.000 1.207 252 Q HN 0.849 nan 8.270 nan 0.000 0.426 253 L N 5.316 126.415 121.223 -0.207 0.000 2.349 253 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 253 L C -1.643 175.170 176.870 -0.094 0.000 0.996 253 L CA -0.468 54.336 54.840 -0.061 0.000 0.825 253 L CB 1.120 43.234 42.059 0.091 0.000 1.243 253 L HN 0.518 nan 8.230 nan 0.000 0.412 254 Y N 4.669 125.020 120.300 0.085 0.000 2.454 254 Y HA 0.337 4.886 4.550 -0.000 0.000 0.345 254 Y C 0.241 176.199 175.900 0.096 0.000 0.970 254 Y CA -0.615 57.544 58.100 0.099 0.000 1.204 254 Y CB 1.377 39.926 38.460 0.148 0.000 1.122 254 Y HN 0.382 nan 8.280 nan 0.000 0.514 255 V N 4.503 124.548 119.914 0.218 0.000 2.479 255 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 255 V C 0.224 176.395 176.094 0.128 0.000 1.031 255 V CA -0.462 61.922 62.300 0.141 0.000 1.038 255 V CB 0.137 32.011 31.823 0.086 0.000 0.981 255 V HN 0.868 nan 8.190 nan 0.000 0.478 256 N N 4.453 123.216 118.700 0.105 0.000 2.415 256 N HA 0.146 4.886 4.740 -0.000 0.000 0.248 256 N C 1.333 176.873 175.510 0.050 0.000 1.271 256 N CA 0.503 53.598 53.050 0.074 0.000 0.913 256 N CB 1.154 39.666 38.487 0.041 0.000 1.129 256 N HN 0.859 nan 8.380 nan 0.000 0.444 257 S N 0.275 115.998 115.700 0.039 0.000 2.368 257 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 257 S C 0.393 175.005 174.600 0.019 0.000 1.030 257 S CA 0.787 59.004 58.200 0.027 0.000 0.999 257 S CB -0.137 63.077 63.200 0.023 0.000 0.844 257 S HN 0.667 nan 8.310 nan 0.000 0.459 258 D N 1.916 122.324 120.400 0.013 0.000 2.398 258 D HA 0.093 4.733 4.640 -0.000 0.000 0.250 258 D C 0.865 177.173 176.300 0.012 0.000 1.287 258 D CA -0.131 53.873 54.000 0.007 0.000 0.992 258 D CB 0.182 40.979 40.800 -0.004 0.000 1.071 258 D HN 0.061 nan 8.370 nan 0.000 0.514 259 R N 2.917 123.426 120.500 0.016 0.000 2.285 259 R HA -0.093 4.246 4.340 -0.000 0.000 0.213 259 R C 1.741 178.050 176.300 0.015 0.000 1.068 259 R CA 0.213 56.325 56.100 0.020 0.000 1.004 259 R CB -0.009 30.303 30.300 0.020 0.000 0.873 259 R HN 0.441 nan 8.270 nan 0.000 0.467 260 K N 1.224 121.629 120.400 0.008 0.000 2.057 260 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 260 K C 2.029 178.631 176.600 0.003 0.000 1.050 260 K CA 0.894 57.183 56.287 0.004 0.000 0.935 260 K CB 0.051 32.551 32.500 -0.000 0.000 0.715 260 K HN 0.047 nan 8.250 nan 0.000 0.439 261 I N 0.887 121.458 120.570 0.002 0.000 2.163 261 I HA -0.271 3.898 4.170 -0.000 0.000 0.243 261 I C 2.070 178.195 176.117 0.015 0.000 1.085 261 I CA 1.605 62.904 61.300 -0.000 0.000 1.347 261 I CB -0.906 37.088 38.000 -0.011 0.000 1.044 261 I HN 0.240 nan 8.210 nan 0.000 0.408 262 T N -0.159 114.412 114.554 0.028 0.000 2.951 262 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 262 T C 1.592 176.312 174.700 0.033 0.000 1.073 262 T CA 1.029 63.157 62.100 0.047 0.000 1.134 262 T CB -0.214 68.689 68.868 0.058 0.000 0.884 262 T HN 0.318 nan 8.240 nan 0.000 0.479 263 D N 0.992 121.403 120.400 0.019 0.000 2.183 263 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 263 D C 1.478 177.779 176.300 0.001 0.000 0.969 263 D CA 0.880 54.887 54.000 0.011 0.000 0.842 263 D CB 0.055 40.860 40.800 0.009 0.000 0.957 263 D HN 0.373 nan 8.370 nan 0.000 0.484 264 D N 0.518 120.917 120.400 -0.003 0.000 2.162 264 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 264 D C 2.198 178.482 176.300 -0.027 0.000 0.967 264 D CA 0.073 54.065 54.000 -0.014 0.000 0.840 264 D CB -0.185 40.606 40.800 -0.015 0.000 0.972 264 D HN 0.153 nan 8.370 nan 0.000 0.482 265 L N 0.938 122.151 121.223 -0.017 0.000 2.017 265 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 265 L C 2.327 179.154 176.870 -0.071 0.000 1.073 265 L CA 1.175 55.993 54.840 -0.037 0.000 0.745 265 L CB -0.311 41.766 42.059 0.029 0.000 0.894 265 L HN -0.153 nan 8.230 nan 0.000 0.432 266 V N -0.414 119.488 119.914 -0.020 0.000 2.392 266 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 266 V C 2.558 178.625 176.094 -0.044 0.000 1.059 266 V CA 1.937 64.226 62.300 -0.018 0.000 1.051 266 V CB -0.644 31.187 31.823 0.013 0.000 0.658 266 V HN 0.451 nan 8.190 nan 0.000 0.455 267 K N -0.219 120.158 120.400 -0.039 0.000 2.103 267 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 267 K C 2.103 178.668 176.600 -0.058 0.000 1.052 267 K CA 1.334 57.598 56.287 -0.039 0.000 0.945 267 K CB -0.317 32.167 32.500 -0.026 0.000 0.722 267 K HN 0.516 nan 8.250 nan 0.000 0.443 268 N N 1.062 119.714 118.700 -0.079 0.000 2.188 268 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 268 N C 1.844 177.274 175.510 -0.133 0.000 1.018 268 N CA 1.288 54.280 53.050 -0.096 0.000 0.858 268 N CB 0.274 38.702 38.487 -0.098 0.000 0.989 268 N HN 0.038 nan 8.380 nan 0.000 0.426 269 V N -1.645 118.150 119.914 -0.197 0.000 2.788 269 V HA -0.003 4.116 4.120 -0.000 0.000 0.251 269 V C 2.048 178.075 176.094 -0.111 0.000 1.068 269 V CA 1.260 63.416 62.300 -0.240 0.000 1.090 269 V CB -0.645 30.877 31.823 -0.501 0.000 0.710 269 V HN 0.181 nan 8.190 nan 0.000 0.467 270 E N 2.119 122.275 120.200 -0.073 0.000 2.051 270 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 270 E C 2.151 178.733 176.600 -0.029 0.000 0.991 270 E CA 2.010 58.390 56.400 -0.032 0.000 0.799 270 E CB -0.117 29.569 29.700 -0.023 0.000 0.748 270 E HN 0.856 nan 8.360 nan 0.000 0.449 271 K N -0.072 120.305 120.400 -0.039 0.000 2.432 271 K HA -0.025 4.295 4.320 -0.000 0.000 0.196 271 K C 1.663 178.244 176.600 -0.032 0.000 1.038 271 K CA 0.800 57.069 56.287 -0.030 0.000 0.986 271 K CB 0.046 32.529 32.500 -0.030 0.000 0.782 271 K HN 0.166 nan 8.250 nan 0.000 0.485 272 L N 0.084 121.281 121.223 -0.044 0.000 2.509 272 L HA 0.235 4.574 4.340 -0.000 0.000 0.222 272 L C 0.982 177.836 176.870 -0.026 0.000 1.123 272 L CA 0.575 55.390 54.840 -0.041 0.000 0.856 272 L CB 0.148 42.170 42.059 -0.061 0.000 0.985 272 L HN 0.694 nan 8.230 nan 0.000 0.456 273 G N 0.226 109.016 108.800 -0.017 0.000 2.163 273 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 273 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 273 G C 0.340 175.252 174.900 0.019 0.000 0.991 273 G CA -0.005 45.095 45.100 -0.000 0.000 0.653 273 G HN 0.170 nan 8.290 nan 0.000 0.518 274 V N -1.470 118.462 119.914 0.030 0.000 2.901 274 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 274 V C 1.187 177.356 176.094 0.125 0.000 1.084 274 V CA 0.506 62.861 62.300 0.091 0.000 1.184 274 V CB 1.203 33.109 31.823 0.139 0.000 0.941 274 V HN 0.114 nan 8.190 nan 0.000 0.493 275 K N 2.745 123.274 120.400 0.215 0.000 2.358 275 K HA 0.613 4.933 4.320 -0.000 0.000 0.197 275 K C 0.226 176.959 176.600 0.222 0.000 1.025 275 K CA 0.860 57.277 56.287 0.217 0.000 1.104 275 K CB 0.840 33.482 32.500 0.236 0.000 0.855 275 K HN 1.107 nan 8.250 nan 0.000 0.531 276 A N 0.588 123.555 122.820 0.245 0.000 2.567 276 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 276 A C -1.752 175.877 177.584 0.076 0.000 1.048 276 A CA -0.776 51.280 52.037 0.031 0.000 0.661 276 A CB 0.784 19.607 19.000 -0.294 0.000 1.288 276 A HN 0.087 nan 8.150 nan 0.000 0.424 277 L N 0.845 122.020 121.223 -0.081 0.000 2.325 277 L HA 0.558 4.897 4.340 -0.000 0.000 0.281 277 L C -1.427 175.317 176.870 -0.210 0.000 1.004 277 L CA -0.240 54.595 54.840 -0.008 0.000 0.823 277 L CB 1.358 43.427 42.059 0.016 0.000 1.236 277 L HN 0.628 nan 8.230 nan 0.000 0.415 278 F N 2.929 122.796 119.950 -0.139 0.000 2.371 278 F HA 0.311 4.838 4.527 -0.000 0.000 0.363 278 F C 0.293 176.002 175.800 -0.150 0.000 1.122 278 F CA -0.583 57.306 58.000 -0.185 0.000 1.129 278 F CB 1.408 40.263 39.000 -0.241 0.000 1.173 278 F HN 0.057 nan 8.300 nan 0.000 0.489 279 V N 3.477 123.381 119.914 -0.017 0.000 2.368 279 V HA 0.199 4.319 4.120 -0.000 0.000 0.266 279 V C 0.272 176.354 176.094 -0.021 0.000 1.045 279 V CA -0.533 61.753 62.300 -0.024 0.000 0.899 279 V CB 0.844 32.650 31.823 -0.028 0.000 1.006 279 V HN 0.686 nan 8.190 nan 0.000 0.470 280 T N 4.834 119.356 114.554 -0.053 0.000 2.749 280 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 280 T C 0.811 175.574 174.700 0.106 0.000 0.936 280 T CA -0.128 61.966 62.100 -0.009 0.000 1.060 280 T CB 1.189 69.956 68.868 -0.168 0.000 0.904 280 T HN 0.728 nan 8.240 nan 0.000 0.500 281 V N 0.012 119.975 119.914 0.082 0.000 3.398 281 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 281 V C 0.895 177.019 176.094 0.051 0.000 1.496 281 V CA -0.252 62.068 62.300 0.032 0.000 1.044 281 V CB 0.164 31.939 31.823 -0.078 0.000 0.880 281 V HN 0.747 nan 8.190 nan 0.000 0.443 282 D N 1.359 121.834 120.400 0.125 0.000 2.368 282 D HA 0.419 5.059 4.640 -0.000 0.000 0.218 282 D C 0.881 177.230 176.300 0.083 0.000 1.112 282 D CA 0.653 54.721 54.000 0.113 0.000 0.834 282 D CB 0.766 41.659 40.800 0.155 0.000 0.953 282 D HN 0.556 nan 8.370 nan 0.000 0.505 283 A N 1.257 124.131 122.820 0.090 0.000 2.795 283 A HA 0.356 4.675 4.320 -0.000 0.000 0.282 283 A C -1.443 176.113 177.584 -0.047 0.000 0.964 283 A CA -0.689 51.334 52.037 -0.023 0.000 1.045 283 A CB 0.545 19.507 19.000 -0.064 0.000 1.174 283 A HN 0.013 nan 8.150 nan 0.000 0.493 284 P HA -0.093 nan 4.420 nan 0.000 0.215 284 P C 0.792 178.058 177.300 -0.057 0.000 1.153 284 P CA 1.750 64.831 63.100 -0.031 0.000 0.853 284 P CB 0.054 31.742 31.700 -0.020 0.000 0.788 285 S N -0.986 114.676 115.700 -0.064 0.000 2.607 285 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 285 S C -0.288 174.243 174.600 -0.114 0.000 1.086 285 S CA -1.073 57.080 58.200 -0.078 0.000 0.995 285 S CB 1.129 64.299 63.200 -0.051 0.000 1.084 285 S HN -0.035 nan 8.310 nan 0.000 0.507 286 L N 2.351 123.499 121.223 -0.125 0.000 2.360 286 L HA 0.358 4.698 4.340 -0.000 0.000 0.276 286 L C 1.047 177.841 176.870 -0.127 0.000 1.121 286 L CA -0.236 54.510 54.840 -0.157 0.000 0.845 286 L CB 0.134 42.101 42.059 -0.152 0.000 1.143 286 L HN 1.122 nan 8.230 nan 0.000 0.452 287 G N 3.612 112.321 108.800 -0.152 0.000 2.380 287 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.242 287 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.242 287 G C -0.049 174.794 174.900 -0.096 0.000 1.298 287 G CA -0.269 44.761 45.100 -0.117 0.000 0.878 287 G HN 0.778 nan 8.290 nan 0.000 0.542 288 Q N 1.736 121.498 119.800 -0.063 0.000 2.348 288 Q HA 0.202 4.542 4.340 -0.000 0.000 0.251 288 Q C 0.060 176.026 176.000 -0.056 0.000 1.113 288 Q CA -0.141 55.633 55.803 -0.049 0.000 0.902 288 Q CB 0.164 28.890 28.738 -0.021 0.000 1.333 288 Q HN 0.491 nan 8.270 nan 0.000 0.457 289 R N 3.825 124.281 120.500 -0.074 0.000 2.369 289 R HA 0.121 4.460 4.340 -0.000 0.000 0.310 289 R C 0.145 176.400 176.300 -0.075 0.000 1.141 289 R CA -0.217 55.830 56.100 -0.088 0.000 1.116 289 R CB 0.698 30.924 30.300 -0.124 0.000 1.135 289 R HN 0.715 nan 8.270 nan 0.000 0.529 290 E N 1.494 121.663 120.200 -0.052 0.000 2.268 290 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 290 E C 0.956 177.532 176.600 -0.041 0.000 0.995 290 E CA 0.958 57.339 56.400 -0.032 0.000 0.836 290 E CB 0.221 29.923 29.700 0.003 0.000 0.763 290 E HN 0.332 nan 8.360 nan 0.000 0.491 291 K N 0.842 121.209 120.400 -0.054 0.000 2.057 291 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 291 K C 1.707 178.270 176.600 -0.061 0.000 1.049 291 K CA 1.390 57.648 56.287 -0.049 0.000 0.931 291 K CB 0.081 32.534 32.500 -0.077 0.000 0.714 291 K HN -0.006 nan 8.250 nan 0.000 0.440 292 D N 0.406 120.758 120.400 -0.080 0.000 2.106 292 D HA -0.193 4.446 4.640 -0.000 0.000 0.191 292 D C 1.847 178.047 176.300 -0.166 0.000 0.997 292 D CA 1.507 55.454 54.000 -0.088 0.000 0.834 292 D CB -0.082 40.679 40.800 -0.065 0.000 0.956 292 D HN 0.193 nan 8.370 nan 0.000 0.448 293 M N 0.162 119.639 119.600 -0.205 0.000 2.086 293 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 293 M C 2.196 178.156 176.300 -0.568 0.000 1.067 293 M CA 1.319 56.372 55.300 -0.413 0.000 1.116 293 M CB -0.214 32.232 32.600 -0.256 0.000 1.348 293 M HN -0.086 nan 8.290 nan 0.000 0.407 294 K N 1.325 121.609 120.400 -0.194 0.000 2.057 294 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 294 K C 1.867 178.453 176.600 -0.024 0.000 1.049 294 K CA 1.463 57.749 56.287 -0.001 0.000 0.931 294 K CB -0.341 32.197 32.500 0.063 0.000 0.714 294 K HN 0.385 nan 8.250 nan 0.000 0.440 295 L N 0.388 121.566 121.223 -0.075 0.000 2.156 295 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 295 L C 2.190 179.008 176.870 -0.086 0.000 1.095 295 L CA 1.401 56.216 54.840 -0.042 0.000 0.770 295 L CB -0.292 41.754 42.059 -0.022 0.000 0.914 295 L HN 0.048 nan 8.230 nan 0.000 0.439 296 K N -0.410 119.857 120.400 -0.221 0.000 2.280 296 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 296 K C 0.090 176.588 176.600 -0.169 0.000 1.047 296 K CA 0.666 56.805 56.287 -0.246 0.000 0.942 296 K CB -0.116 32.161 32.500 -0.372 0.000 0.739 296 K HN 0.269 nan 8.250 nan 0.000 0.457 297 F N 1.482 121.435 119.950 0.005 0.000 2.661 297 F HA 0.196 4.723 4.527 -0.000 0.000 0.356 297 F C 1.163 176.967 175.800 0.005 0.000 1.244 297 F CA 0.212 58.214 58.000 0.004 0.000 1.290 297 F CB -0.785 38.218 39.000 0.005 0.000 1.677 297 F HN 0.156 nan 8.300 nan 0.000 0.649 298 S N 0.280 116.073 115.700 0.155 0.000 3.561 298 S HA -0.093 4.377 4.470 -0.000 0.000 0.318 298 S C 0.512 175.151 174.600 0.066 0.000 1.181 298 S CA 1.178 59.432 58.200 0.090 0.000 0.916 298 S CB -2.275 nan 63.200 nan 0.000 0.966 298 S HN 1.309 nan 8.310 nan 0.000 0.550 324 K N 0.633 121.094 120.400 0.103 0.000 2.266 324 K HA 0.237 4.557 4.320 -0.000 0.000 0.209 324 K C 1.548 178.225 176.600 0.128 0.000 1.065 324 K CA 0.447 56.789 56.287 0.091 0.000 0.946 324 K CB -0.494 32.046 32.500 0.067 0.000 1.069 324 K HN 0.580 nan 8.250 nan 0.000 0.472 325 F N 1.880 121.811 119.950 -0.032 0.000 2.115 325 F HA -0.296 4.231 4.527 -0.000 0.000 0.279 325 F C 0.975 176.746 175.800 -0.049 0.000 1.092 325 F CA 1.600 59.577 58.000 -0.038 0.000 1.346 325 F CB -0.166 38.782 39.000 -0.088 0.000 0.919 325 F HN 0.022 nan 8.300 nan 0.000 0.505 326 I N -0.040 120.615 120.570 0.143 0.000 2.382 326 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 326 I C -0.702 175.430 176.117 0.025 0.000 1.002 326 I CA -0.861 60.453 61.300 0.022 0.000 1.135 326 I CB 1.209 39.087 38.000 -0.203 0.000 1.288 326 I HN -0.136 nan 8.210 nan 0.000 0.448 327 D N 9.415 129.845 120.400 0.050 0.000 2.346 327 D HA 0.129 4.769 4.640 -0.000 0.000 0.260 327 D C -1.487 174.822 176.300 0.016 0.000 1.252 327 D CA -1.915 52.105 54.000 0.033 0.000 0.895 327 D CB 1.319 42.142 40.800 0.039 0.000 1.097 327 D HN 0.284 nan 8.370 nan 0.000 0.489 328 P HA -0.009 nan 4.420 nan 0.000 0.249 328 P C 0.460 177.757 177.300 -0.006 0.000 1.241 328 P CA 0.278 63.374 63.100 -0.005 0.000 0.781 328 P CB 0.096 31.791 31.700 -0.008 0.000 1.088 329 S N -1.786 113.914 115.700 -0.001 0.000 2.559 329 S HA 0.138 4.607 4.470 -0.000 0.000 0.226 329 S C 0.693 175.287 174.600 -0.010 0.000 1.000 329 S CA -0.480 57.719 58.200 -0.002 0.000 0.948 329 S CB -0.632 62.572 63.200 0.007 0.000 0.870 329 S HN 0.024 nan 8.310 nan 0.000 0.497 330 L N 3.195 124.407 121.223 -0.019 0.000 2.667 330 L HA 0.105 4.445 4.340 -0.000 0.000 0.278 330 L C -0.051 176.767 176.870 -0.087 0.000 1.217 330 L CA 0.683 55.499 54.840 -0.040 0.000 0.935 330 L CB 0.364 42.398 42.059 -0.042 0.000 1.193 330 L HN 0.355 nan 8.230 nan 0.000 0.493 331 T N 2.218 116.729 114.554 -0.071 0.000 2.940 331 T HA 0.154 4.504 4.350 -0.000 0.000 0.288 331 T C 0.607 175.257 174.700 -0.083 0.000 1.045 331 T CA -0.453 61.603 62.100 -0.073 0.000 1.018 331 T CB 1.195 70.081 68.868 0.029 0.000 1.151 331 T HN 0.567 nan 8.240 nan 0.000 0.529 332 W N 0.792 122.103 121.300 0.020 0.000 2.317 332 W HA -0.114 4.546 4.660 -0.000 0.000 0.318 332 W C 2.429 178.955 176.519 0.012 0.000 1.227 332 W CA 0.656 58.010 57.345 0.014 0.000 1.269 332 W CB -0.099 29.368 29.460 0.012 0.000 1.155 332 W HN 0.510 nan 8.180 nan 0.000 0.484 333 K N 0.332 120.884 120.400 0.254 0.000 2.089 333 K HA -0.217 4.102 4.320 -0.000 0.000 0.210 333 K C 1.280 177.940 176.600 0.100 0.000 1.048 333 K CA 1.903 58.277 56.287 0.145 0.000 0.926 333 K CB -0.949 31.614 32.500 0.105 0.000 0.714 333 K HN 0.333 nan 8.250 nan 0.000 0.448 334 D N 0.511 120.957 120.400 0.076 0.000 2.178 334 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 334 D C 1.887 178.217 176.300 0.049 0.000 0.980 334 D CA 0.707 54.735 54.000 0.047 0.000 0.842 334 D CB 0.085 40.898 40.800 0.022 0.000 0.948 334 D HN 0.134 nan 8.370 nan 0.000 0.472 335 I N 1.518 122.130 120.570 0.070 0.000 2.333 335 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 335 I C 2.260 178.428 176.117 0.084 0.000 1.106 335 I CA 0.778 62.122 61.300 0.073 0.000 1.411 335 I CB -0.971 37.088 38.000 0.099 0.000 1.082 335 I HN 0.020 nan 8.210 nan 0.000 0.420 336 E N 0.805 121.071 120.200 0.110 0.000 2.114 336 E HA -0.292 4.057 4.350 -0.000 0.000 0.199 336 E C 2.002 178.632 176.600 0.050 0.000 1.008 336 E CA 1.596 58.042 56.400 0.077 0.000 0.810 336 E CB -0.091 29.656 29.700 0.078 0.000 0.739 336 E HN 0.400 nan 8.360 nan 0.000 0.456 337 E N 0.693 120.922 120.200 0.049 0.000 2.072 337 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 337 E C 1.880 178.496 176.600 0.027 0.000 0.985 337 E CA 0.374 56.794 56.400 0.034 0.000 0.801 337 E CB -0.120 29.600 29.700 0.033 0.000 0.750 337 E HN 0.107 nan 8.360 nan 0.000 0.452 338 L N 0.828 122.068 121.223 0.028 0.000 2.201 338 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 338 L C 1.759 178.637 176.870 0.013 0.000 1.105 338 L CA 1.666 56.518 54.840 0.020 0.000 0.775 338 L CB -0.156 41.914 42.059 0.019 0.000 0.913 338 L HN -0.036 nan 8.230 nan 0.000 0.440 339 K N -0.217 120.194 120.400 0.017 0.000 2.103 339 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 339 K C 2.007 178.611 176.600 0.007 0.000 1.048 339 K CA 1.843 58.135 56.287 0.009 0.000 0.930 339 K CB 0.004 32.514 32.500 0.016 0.000 0.716 339 K HN 0.432 nan 8.250 nan 0.000 0.444 340 K N 0.252 120.658 120.400 0.011 0.000 2.116 340 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 340 K C 1.688 178.291 176.600 0.006 0.000 1.052 340 K CA 0.854 57.146 56.287 0.008 0.000 0.952 340 K CB 0.121 32.628 32.500 0.011 0.000 0.729 340 K HN -0.028 nan 8.250 nan 0.000 0.446 341 K N 0.391 120.795 120.400 0.007 0.000 2.487 341 K HA 0.044 4.363 4.320 -0.000 0.000 0.192 341 K C 0.141 176.743 176.600 0.003 0.000 1.027 341 K CA 0.371 56.662 56.287 0.006 0.000 1.054 341 K CB 0.543 33.048 32.500 0.008 0.000 0.824 341 K HN -0.020 nan 8.250 nan 0.000 0.510 342 T N -0.955 113.600 114.554 0.001 0.000 2.889 342 T HA 0.208 4.558 4.350 -0.000 0.000 0.315 342 T C -0.301 174.397 174.700 -0.004 0.000 1.291 342 T CA -0.702 61.397 62.100 -0.002 0.000 1.028 342 T CB 1.533 70.401 68.868 -0.001 0.000 1.235 342 T HN -0.245 nan 8.240 nan 0.000 0.491 343 K N 1.927 122.325 120.400 -0.004 0.000 2.354 343 K HA 0.330 4.650 4.320 -0.000 0.000 0.194 343 K C 0.680 177.275 176.600 -0.007 0.000 1.045 343 K CA 0.011 56.296 56.287 -0.005 0.000 1.026 343 K CB 0.056 32.555 32.500 -0.001 0.000 0.866 343 K HN 0.599 nan 8.250 nan 0.000 0.530 344 L N 3.523 124.742 121.223 -0.006 0.000 2.525 344 L HA 0.009 4.349 4.340 -0.000 0.000 0.278 344 L C -2.096 174.750 176.870 -0.040 0.000 1.218 344 L CA -1.408 53.426 54.840 -0.010 0.000 0.878 344 L CB -0.146 41.915 42.059 0.003 0.000 1.127 344 L HN -0.087 nan 8.230 nan 0.000 0.492 345 P HA 0.212 nan 4.420 nan 0.000 0.276 345 P C -0.730 176.456 177.300 -0.191 0.000 1.230 345 P CA -0.069 62.965 63.100 -0.110 0.000 0.776 345 P CB 0.621 32.252 31.700 -0.115 0.000 0.888 346 I N 2.952 123.418 120.570 -0.174 0.000 2.321 346 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 346 I C -0.258 175.687 176.117 -0.287 0.000 0.998 346 I CA -0.503 60.670 61.300 -0.210 0.000 1.227 346 I CB 1.391 39.329 38.000 -0.104 0.000 1.368 346 I HN 0.001 nan 8.210 nan 0.000 0.466 347 V N 7.704 127.321 119.914 -0.495 0.000 2.384 347 V HA 0.385 4.504 4.120 -0.000 0.000 0.287 347 V C 0.205 176.138 176.094 -0.268 0.000 1.020 347 V CA -0.616 61.390 62.300 -0.489 0.000 0.850 347 V CB 1.646 32.821 31.823 -1.079 0.000 0.987 347 V HN 0.461 nan 8.190 nan 0.000 0.436 348 I N 5.175 125.690 120.570 -0.092 0.000 2.363 348 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 348 I C 0.452 176.590 176.117 0.034 0.000 1.075 348 I CA 0.105 61.391 61.300 -0.023 0.000 1.333 348 I CB 0.491 38.502 38.000 0.018 0.000 1.415 348 I HN 0.537 nan 8.210 nan 0.000 0.502 349 K N 5.708 126.140 120.400 0.053 0.000 2.234 349 K HA 0.532 4.852 4.320 -0.000 0.000 0.277 349 K C 0.482 177.125 176.600 0.072 0.000 1.038 349 K CA -0.143 56.208 56.287 0.106 0.000 0.888 349 K CB 0.952 33.532 32.500 0.134 0.000 1.091 349 K HN 0.832 nan 8.250 nan 0.000 0.467 350 G N 2.270 111.123 108.800 0.088 0.000 2.155 350 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.135 350 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.135 350 G C -0.434 174.513 174.900 0.080 0.000 1.023 350 G CA -0.353 44.800 45.100 0.088 0.000 0.688 350 G HN 0.485 nan 8.290 nan 0.000 0.499 351 V N 0.305 120.273 119.914 0.090 0.000 2.614 351 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 351 V C 1.005 177.154 176.094 0.092 0.000 1.049 351 V CA 0.662 63.020 62.300 0.097 0.000 1.038 351 V CB 1.547 33.442 31.823 0.121 0.000 0.980 351 V HN 0.491 nan 8.190 nan 0.000 0.481 352 Q N 3.454 123.306 119.800 0.087 0.000 2.057 352 Q HA 0.400 4.739 4.340 -0.000 0.000 0.216 352 Q C 0.083 176.124 176.000 0.070 0.000 0.788 352 Q CA -0.127 55.720 55.803 0.074 0.000 1.053 352 Q CB 1.152 29.932 28.738 0.070 0.000 1.210 352 Q HN 0.629 nan 8.270 nan 0.000 0.455 353 R N -0.816 119.731 120.500 0.078 0.000 2.566 353 R HA 0.266 4.606 4.340 -0.000 0.000 0.271 353 R C 0.165 176.507 176.300 0.070 0.000 1.071 353 R CA -0.073 56.070 56.100 0.072 0.000 0.915 353 R CB 1.347 31.697 30.300 0.083 0.000 1.228 353 R HN -0.032 nan 8.270 nan 0.000 0.449 354 T N 1.510 116.095 114.554 0.051 0.000 2.665 354 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 354 T C 1.011 175.737 174.700 0.043 0.000 1.035 354 T CA 1.842 63.967 62.100 0.041 0.000 1.151 354 T CB -0.019 68.865 68.868 0.026 0.000 0.862 354 T HN 0.553 nan 8.240 nan 0.000 0.438 355 E N 1.136 121.362 120.200 0.044 0.000 2.130 355 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 355 E C 1.944 178.574 176.600 0.049 0.000 0.998 355 E CA 1.210 57.632 56.400 0.035 0.000 0.806 355 E CB -0.211 29.513 29.700 0.041 0.000 0.738 355 E HN 0.428 nan 8.360 nan 0.000 0.459 356 D N -0.849 119.621 120.400 0.116 0.000 2.289 356 D HA -0.011 4.629 4.640 -0.000 0.000 0.207 356 D C 1.784 178.199 176.300 0.191 0.000 0.966 356 D CA 0.284 54.418 54.000 0.224 0.000 0.868 356 D CB 0.241 41.242 40.800 0.335 0.000 0.943 356 D HN 0.045 nan 8.370 nan 0.000 0.514 357 V N 1.175 121.157 119.914 0.114 0.000 2.307 357 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 357 V C 2.514 178.628 176.094 0.033 0.000 1.045 357 V CA 1.047 63.398 62.300 0.084 0.000 1.024 357 V CB -0.332 31.526 31.823 0.058 0.000 0.651 357 V HN 0.146 nan 8.190 nan 0.000 0.449 358 I N -0.316 120.254 120.570 -0.001 0.000 2.264 358 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 358 I C 2.506 178.555 176.117 -0.114 0.000 1.111 358 I CA 1.699 62.971 61.300 -0.046 0.000 1.382 358 I CB -0.313 37.660 38.000 -0.046 0.000 1.060 358 I HN 0.246 nan 8.210 nan 0.000 0.418 359 K N 0.379 120.668 120.400 -0.185 0.000 2.217 359 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 359 K C 2.148 178.497 176.600 -0.418 0.000 1.051 359 K CA 1.136 57.136 56.287 -0.478 0.000 0.952 359 K CB -0.123 31.820 32.500 -0.929 0.000 0.736 359 K HN 0.317 nan 8.250 nan 0.000 0.453 360 A N 0.920 123.688 122.820 -0.086 0.000 1.968 360 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 360 A C 2.248 179.837 177.584 0.008 0.000 1.169 360 A CA 1.493 53.584 52.037 0.090 0.000 0.638 360 A CB -0.475 18.636 19.000 0.186 0.000 0.812 360 A HN 0.302 nan 8.150 nan 0.000 0.446 361 A N 0.149 122.952 122.820 -0.029 0.000 1.855 361 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 361 A C 1.865 179.416 177.584 -0.055 0.000 1.191 361 A CA 1.598 53.614 52.037 -0.034 0.000 0.613 361 A CB -0.627 18.351 19.000 -0.035 0.000 0.829 361 A HN 0.575 nan 8.150 nan 0.000 0.442 362 E N -0.415 119.728 120.200 -0.096 0.000 2.171 362 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 362 E C 1.644 178.190 176.600 -0.090 0.000 0.997 362 E CA 1.547 57.882 56.400 -0.107 0.000 0.810 362 E CB -0.371 29.235 29.700 -0.156 0.000 0.738 362 E HN 0.916 nan 8.360 nan 0.000 0.467 363 I N -3.960 116.559 120.570 -0.084 0.000 3.883 363 I HA 0.362 4.532 4.170 -0.000 0.000 0.326 363 I C 1.114 177.231 176.117 -0.001 0.000 1.283 363 I CA 0.312 61.593 61.300 -0.032 0.000 1.161 363 I CB 0.503 38.508 38.000 0.007 0.000 1.012 363 I HN 0.013 nan 8.210 nan 0.000 0.421 364 G N 2.282 111.076 108.800 -0.010 0.000 2.221 364 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 364 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 364 G C 0.270 175.169 174.900 -0.000 0.000 1.041 364 G CA 0.279 45.375 45.100 -0.006 0.000 0.807 364 G HN 0.829 nan 8.290 nan 0.000 0.502 365 V N -2.442 117.480 119.914 0.013 0.000 3.096 365 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 365 V C 1.510 177.589 176.094 -0.025 0.000 1.088 365 V CA 0.929 63.227 62.300 -0.003 0.000 1.129 365 V CB 1.104 32.937 31.823 0.016 0.000 1.014 365 V HN 0.329 nan 8.190 nan 0.000 0.486 366 S N 2.198 117.863 115.700 -0.058 0.000 2.357 366 S HA 0.275 4.745 4.470 -0.000 0.000 0.221 366 S C 0.843 175.413 174.600 -0.050 0.000 1.031 366 S CA 1.105 59.268 58.200 -0.062 0.000 0.982 366 S CB -0.258 62.885 63.200 -0.096 0.000 0.853 366 S HN 1.426 nan 8.310 nan 0.000 0.458 367 G N -0.616 108.145 108.800 -0.066 0.000 2.827 367 G HA2 0.620 4.579 3.960 -0.000 0.000 0.296 367 G HA3 0.620 4.579 3.960 -0.000 0.000 0.296 367 G C -1.958 172.952 174.900 0.016 0.000 1.362 367 G CA -0.417 44.683 45.100 -0.002 0.000 0.809 367 G HN 0.143 nan 8.290 nan 0.000 0.522 368 V N -0.469 119.515 119.914 0.116 0.000 2.852 368 V HA 0.448 4.567 4.120 -0.000 0.000 0.300 368 V C -0.968 175.278 176.094 0.253 0.000 1.205 368 V CA -0.556 61.825 62.300 0.134 0.000 0.940 368 V CB 2.077 33.967 31.823 0.111 0.000 1.047 368 V HN 0.702 nan 8.190 nan 0.000 0.429 369 V N 6.612 126.676 119.914 0.251 0.000 2.364 369 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 369 V C -0.020 176.192 176.094 0.197 0.000 1.036 369 V CA -0.673 61.806 62.300 0.297 0.000 0.880 369 V CB 1.295 33.291 31.823 0.288 0.000 0.991 369 V HN 0.601 nan 8.190 nan 0.000 0.460 370 L N 5.121 126.455 121.223 0.185 0.000 2.600 370 L HA 0.356 4.695 4.340 -0.000 0.000 0.278 370 L C 0.496 177.441 176.870 0.126 0.000 1.139 370 L CA 1.071 55.991 54.840 0.132 0.000 0.933 370 L CB 0.012 42.137 42.059 0.110 0.000 1.266 370 L HN 0.830 nan 8.230 nan 0.000 0.471 371 S N 2.708 118.472 115.700 0.107 0.000 2.537 371 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 371 S C -0.229 174.424 174.600 0.089 0.000 1.148 371 S CA -0.788 57.467 58.200 0.093 0.000 0.868 371 S CB 0.983 64.232 63.200 0.082 0.000 1.115 371 S HN 0.664 nan 8.310 nan 0.000 0.461 372 N N 1.569 120.322 118.700 0.089 0.000 2.480 372 N HA 0.266 5.006 4.740 -0.000 0.000 0.281 372 N C -0.171 175.436 175.510 0.161 0.000 1.381 372 N CA -0.301 52.812 53.050 0.106 0.000 0.903 372 N CB -0.341 38.192 38.487 0.076 0.000 1.274 372 N HN 0.843 nan 8.380 nan 0.000 0.505 373 H N 0.197 119.282 119.070 0.024 0.000 2.862 373 H HA -0.133 4.423 4.556 -0.000 0.000 0.290 373 H C 1.102 176.415 175.328 -0.024 0.000 1.211 373 H CA 0.855 56.905 56.048 0.003 0.000 1.140 373 H CB -1.280 28.485 29.762 0.005 0.000 1.341 373 H HN 0.741 nan 8.280 nan 0.000 0.392 374 G N -0.725 108.120 108.800 0.075 0.000 2.246 374 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.273 374 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.273 374 G C 1.277 176.221 174.900 0.072 0.000 1.055 374 G CA 1.080 46.219 45.100 0.064 0.000 0.851 374 G HN 1.745 nan 8.290 nan 0.000 0.500 375 G N -1.082 107.770 108.800 0.087 0.000 2.283 375 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 375 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 375 G C 0.914 175.806 174.900 -0.013 0.000 1.029 375 G CA 1.126 46.261 45.100 0.058 0.000 0.840 375 G HN 1.007 nan 8.290 nan 0.000 0.505 376 R N -1.220 119.272 120.500 -0.013 0.000 2.334 376 R HA 0.180 4.520 4.340 -0.000 0.000 0.216 376 R C 1.694 177.924 176.300 -0.116 0.000 0.905 376 R CA 0.404 56.453 56.100 -0.085 0.000 1.064 376 R CB 0.159 30.416 30.300 -0.073 0.000 1.046 376 R HN 0.428 nan 8.270 nan 0.000 0.508 377 Q N -0.139 119.621 119.800 -0.066 0.000 1.989 377 Q HA 0.219 4.559 4.340 -0.000 0.000 0.166 377 Q C 0.127 176.110 176.000 -0.029 0.000 0.536 377 Q CA -0.286 55.468 55.803 -0.081 0.000 0.651 377 Q CB -0.014 28.672 28.738 -0.087 0.000 1.468 377 Q HN 0.103 nan 8.270 nan 0.000 0.350 378 L N 3.663 124.889 121.223 0.005 0.000 2.325 378 L HA 0.177 4.517 4.340 -0.000 0.000 0.284 378 L C -0.653 176.242 176.870 0.041 0.000 1.089 378 L CA -0.044 54.815 54.840 0.032 0.000 0.836 378 L CB 0.496 42.583 42.059 0.047 0.000 1.184 378 L HN 0.314 nan 8.230 nan 0.000 0.444 379 D N 3.993 124.423 120.400 0.051 0.000 2.389 379 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 379 D C 0.258 176.653 176.300 0.158 0.000 1.128 379 D CA 0.505 54.520 54.000 0.024 0.000 0.884 379 D CB 0.434 41.251 40.800 0.028 0.000 1.194 379 D HN 0.468 nan 8.370 nan 0.000 0.441 380 F N 0.016 119.978 119.950 0.020 0.000 2.628 380 F HA -0.260 4.267 4.527 -0.000 0.000 0.319 380 F C 0.981 176.791 175.800 0.017 0.000 0.645 380 F CA 0.407 58.417 58.000 0.016 0.000 1.499 380 F CB -1.806 37.201 39.000 0.012 0.000 1.900 380 F HN 0.213 nan 8.300 nan 0.000 0.308 381 S N 0.367 116.134 115.700 0.111 0.000 2.560 381 S HA 0.409 4.879 4.470 -0.000 0.000 0.284 381 S C 0.783 175.411 174.600 0.048 0.000 1.327 381 S CA -0.340 57.906 58.200 0.076 0.000 1.055 381 S CB 0.579 63.812 63.200 0.055 0.000 0.868 381 S HN 0.283 nan 8.310 nan 0.000 0.506 382 R N 1.786 122.316 120.500 0.049 0.000 2.707 382 R HA 0.439 4.779 4.340 -0.000 0.000 0.270 382 R C 0.303 176.601 176.300 -0.002 0.000 1.083 382 R CA 0.108 56.222 56.100 0.023 0.000 1.182 382 R CB 0.219 30.533 30.300 0.022 0.000 1.084 382 R HN 0.704 nan 8.270 nan 0.000 0.528 383 A N 3.299 126.099 122.820 -0.033 0.000 2.524 383 A HA 0.144 4.464 4.320 -0.000 0.000 0.250 383 A C -1.601 175.947 177.584 -0.060 0.000 1.078 383 A CA -1.094 50.905 52.037 -0.063 0.000 0.761 383 A CB -0.078 18.844 19.000 -0.129 0.000 1.012 383 A HN 0.558 nan 8.150 nan 0.000 0.500 384 P HA -0.206 nan 4.420 nan 0.000 0.217 384 P C 1.388 178.657 177.300 -0.053 0.000 1.148 384 P CA 0.931 64.029 63.100 -0.004 0.000 0.834 384 P CB 0.067 31.795 31.700 0.047 0.000 0.783 385 I N -0.015 120.450 120.570 -0.174 0.000 2.286 385 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 385 I C 2.155 178.177 176.117 -0.159 0.000 1.115 385 I CA 1.683 62.828 61.300 -0.258 0.000 1.392 385 I CB -0.586 36.972 38.000 -0.735 0.000 1.065 385 I HN -0.051 nan 8.210 nan 0.000 0.418 386 E N -0.564 119.552 120.200 -0.140 0.000 2.158 386 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 386 E C 2.176 178.752 176.600 -0.040 0.000 0.982 386 E CA 1.018 57.368 56.400 -0.083 0.000 0.823 386 E CB 0.133 29.790 29.700 -0.072 0.000 0.766 386 E HN 0.370 nan 8.360 nan 0.000 0.468 387 V N 1.681 121.579 119.914 -0.027 0.000 2.323 387 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 387 V C 2.463 178.560 176.094 0.006 0.000 1.041 387 V CA 1.117 63.418 62.300 0.001 0.000 1.025 387 V CB -0.423 31.411 31.823 0.019 0.000 0.656 387 V HN 0.408 nan 8.190 nan 0.000 0.451 388 L N 0.396 121.622 121.223 0.004 0.000 1.963 388 L HA -0.299 4.041 4.340 -0.000 0.000 0.220 388 L C 2.665 179.538 176.870 0.005 0.000 1.076 388 L CA 2.545 57.393 54.840 0.012 0.000 0.772 388 L CB -0.818 41.252 42.059 0.017 0.000 0.892 388 L HN 0.397 nan 8.230 nan 0.000 0.435 389 A N -0.938 121.877 122.820 -0.008 0.000 2.042 389 A HA -0.310 4.010 4.320 -0.000 0.000 0.222 389 A C 2.182 179.766 177.584 0.001 0.000 1.167 389 A CA 2.237 54.271 52.037 -0.005 0.000 0.649 389 A CB -0.573 18.416 19.000 -0.018 0.000 0.809 389 A HN 0.679 nan 8.150 nan 0.000 0.457 390 E N -1.146 119.054 120.200 0.001 0.000 2.086 390 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 390 E C 2.177 178.782 176.600 0.008 0.000 0.975 390 E CA 1.368 57.771 56.400 0.005 0.000 0.813 390 E CB -0.074 29.630 29.700 0.006 0.000 0.768 390 E HN 0.690 nan 8.360 nan 0.000 0.457 391 T N -0.598 113.963 114.554 0.012 0.000 2.852 391 T HA -0.096 4.253 4.350 -0.000 0.000 0.256 391 T C 1.970 176.675 174.700 0.009 0.000 1.038 391 T CA 0.826 62.934 62.100 0.013 0.000 1.141 391 T CB -0.078 68.803 68.868 0.022 0.000 0.869 391 T HN -0.028 nan 8.240 nan 0.000 0.439 392 M N 1.995 121.600 119.600 0.008 0.000 2.113 392 M HA -0.018 4.462 4.480 -0.000 0.000 0.255 392 M C -0.468 175.834 176.300 0.004 0.000 1.073 392 M CA 1.570 56.873 55.300 0.005 0.000 1.091 392 M CB -2.605 29.999 32.600 0.007 0.000 1.309 392 M HN 0.293 nan 8.290 nan 0.000 0.407 393 P HA -0.099 nan 4.420 nan 0.000 0.218 393 P C 1.741 179.042 177.300 0.002 0.000 1.148 393 P CA 0.982 64.085 63.100 0.005 0.000 0.822 393 P CB -0.135 31.569 31.700 0.006 0.000 0.784 394 I N -1.112 119.459 120.570 0.002 0.000 2.252 394 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 394 I C 2.124 178.239 176.117 -0.003 0.000 1.102 394 I CA 1.372 62.672 61.300 -0.000 0.000 1.385 394 I CB -1.419 36.581 38.000 0.001 0.000 1.064 394 I HN 0.002 nan 8.210 nan 0.000 0.414 395 L N 0.125 121.346 121.223 -0.003 0.000 2.450 395 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 395 L C 2.131 178.997 176.870 -0.007 0.000 1.149 395 L CA 0.929 55.765 54.840 -0.007 0.000 0.816 395 L CB -0.404 41.651 42.059 -0.007 0.000 0.932 395 L HN 0.320 nan 8.230 nan 0.000 0.449 396 E N -0.396 119.801 120.200 -0.004 0.000 2.201 396 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 396 E C 1.556 178.154 176.600 -0.004 0.000 0.957 396 E CA 0.092 56.489 56.400 -0.004 0.000 0.858 396 E CB 0.223 29.923 29.700 -0.001 0.000 0.816 396 E HN 0.435 nan 8.360 nan 0.000 0.475 397 Q N 0.669 120.467 119.800 -0.004 0.000 2.547 397 Q HA -0.023 4.316 4.340 -0.000 0.000 0.217 397 Q C 0.227 176.223 176.000 -0.007 0.000 0.978 397 Q CA 0.583 56.383 55.803 -0.005 0.000 0.962 397 Q CB 0.153 28.888 28.738 -0.004 0.000 0.990 397 Q HN 0.100 nan 8.270 nan 0.000 0.538 398 R N -2.034 118.461 120.500 -0.009 0.000 2.493 398 R HA 0.241 4.581 4.340 -0.000 0.000 0.404 398 R C -0.325 175.968 176.300 -0.012 0.000 0.834 398 R CA -0.011 56.082 56.100 -0.012 0.000 1.056 398 R CB -0.627 29.663 30.300 -0.015 0.000 1.620 398 R HN 0.093 nan 8.270 nan 0.000 0.570 399 N N 0.355 119.049 118.700 -0.010 0.000 2.955 399 N HA -0.187 4.553 4.740 -0.000 0.000 0.230 399 N C 0.419 175.922 175.510 -0.011 0.000 0.891 399 N CA 1.161 54.205 53.050 -0.010 0.000 1.002 399 N CB -1.218 37.263 38.487 -0.010 0.000 1.063 399 N HN 0.223 nan 8.380 nan 0.000 0.601 400 L N 0.582 121.797 121.223 -0.013 0.000 2.650 400 L HA 0.069 4.409 4.340 -0.000 0.000 0.235 400 L C 2.181 179.040 176.870 -0.017 0.000 1.149 400 L CA 0.409 55.239 54.840 -0.016 0.000 0.887 400 L CB -0.159 41.890 42.059 -0.017 0.000 1.021 400 L HN 0.184 nan 8.230 nan 0.000 0.441 401 K N 1.043 121.434 120.400 -0.015 0.000 2.148 401 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 401 K C 1.210 177.796 176.600 -0.023 0.000 1.050 401 K CA 1.796 58.072 56.287 -0.018 0.000 0.942 401 K CB 0.098 32.591 32.500 -0.013 0.000 0.724 401 K HN 0.492 nan 8.250 nan 0.000 0.446 402 D N -0.182 120.207 120.400 -0.018 0.000 2.305 402 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 402 D C 1.492 177.779 176.300 -0.021 0.000 0.974 402 D CA 0.522 54.511 54.000 -0.018 0.000 0.871 402 D CB -0.038 40.756 40.800 -0.011 0.000 0.947 402 D HN 0.033 nan 8.370 nan 0.000 0.516 403 K N -0.196 120.192 120.400 -0.020 0.000 2.025 403 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 403 K C 0.435 177.020 176.600 -0.025 0.000 1.049 403 K CA 0.366 56.641 56.287 -0.020 0.000 0.933 403 K CB -0.145 32.344 32.500 -0.019 0.000 0.714 403 K HN 0.216 nan 8.250 nan 0.000 0.438 404 L N 2.187 123.392 121.223 -0.029 0.000 2.319 404 L HA 0.209 4.549 4.340 -0.000 0.000 0.281 404 L C -0.732 176.100 176.870 -0.062 0.000 1.005 404 L CA -0.312 54.509 54.840 -0.033 0.000 0.828 404 L CB 1.539 43.587 42.059 -0.018 0.000 1.227 404 L HN 0.015 nan 8.230 nan 0.000 0.415 405 E N 3.190 123.340 120.200 -0.083 0.000 2.344 405 E HA 0.298 4.647 4.350 -0.000 0.000 0.270 405 E C -1.057 175.400 176.600 -0.237 0.000 1.021 405 E CA -0.115 56.166 56.400 -0.199 0.000 0.887 405 E CB 1.217 30.803 29.700 -0.190 0.000 0.997 405 E HN 0.367 nan 8.360 nan 0.000 0.429 406 V N 5.620 125.328 119.914 -0.343 0.000 2.376 406 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 406 V C -0.634 175.295 176.094 -0.276 0.000 1.015 406 V CA -0.548 61.644 62.300 -0.181 0.000 0.834 406 V CB 0.312 32.094 31.823 -0.068 0.000 1.001 406 V HN 0.512 nan 8.190 nan 0.000 0.428 407 F N 3.455 123.474 119.950 0.116 0.000 2.450 407 F HA 0.781 5.308 4.527 -0.000 0.000 0.328 407 F C 0.213 176.122 175.800 0.181 0.000 1.068 407 F CA -0.768 57.347 58.000 0.190 0.000 1.007 407 F CB 1.915 41.070 39.000 0.259 0.000 1.251 407 F HN 0.197 nan 8.300 nan 0.000 0.492 408 V N 1.154 121.318 119.914 0.417 0.000 2.851 408 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 408 V C -1.538 174.693 176.094 0.228 0.000 1.129 408 V CA -0.523 61.937 62.300 0.267 0.000 0.932 408 V CB 2.141 34.087 31.823 0.206 0.000 1.024 408 V HN 0.883 nan 8.190 nan 0.000 0.426 409 D N 2.851 123.351 120.400 0.166 0.000 2.636 409 D HA 0.821 5.461 4.640 -0.000 0.000 0.275 409 D C -0.163 176.203 176.300 0.109 0.000 1.130 409 D CA -0.116 53.941 54.000 0.095 0.000 1.031 409 D CB 1.873 42.694 40.800 0.035 0.000 1.451 409 D HN 1.414 nan 8.370 nan 0.000 0.505 410 G N -1.810 107.041 108.800 0.086 0.000 3.445 410 G HA2 0.465 4.424 3.960 -0.000 0.000 0.686 410 G HA3 0.465 4.424 3.960 -0.000 0.000 0.686 410 G C 0.756 175.766 174.900 0.184 0.000 1.113 410 G CA 0.371 45.541 45.100 0.117 0.000 0.974 410 G HN 1.815 nan 8.290 nan 0.000 0.492 411 G N -0.644 108.242 108.800 0.142 0.000 2.184 411 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.264 411 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.264 411 G C 0.741 175.737 174.900 0.160 0.000 0.975 411 G CA 0.719 45.930 45.100 0.185 0.000 0.642 411 G HN 1.978 nan 8.290 nan 0.000 0.536 412 V N 1.757 121.678 119.914 0.013 0.000 2.446 412 V HA 0.413 4.532 4.120 -0.000 0.000 0.276 412 V C 1.336 177.293 176.094 -0.229 0.000 1.030 412 V CA 0.465 62.658 62.300 -0.178 0.000 1.033 412 V CB 1.119 32.820 31.823 -0.203 0.000 0.993 412 V HN 0.418 nan 8.190 nan 0.000 0.477 413 R N 3.810 124.167 120.500 -0.237 0.000 2.556 413 R HA 0.341 4.680 4.340 -0.000 0.000 0.276 413 R C 0.338 176.429 176.300 -0.350 0.000 0.931 413 R CA -0.159 55.715 56.100 -0.376 0.000 1.061 413 R CB 1.001 30.976 30.300 -0.541 0.000 1.432 413 R HN 0.511 nan 8.270 nan 0.000 0.547 414 R N -0.564 119.806 120.500 -0.217 0.000 2.795 414 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 414 R C 0.816 177.022 176.300 -0.156 0.000 0.981 414 R CA -0.265 55.740 56.100 -0.158 0.000 0.917 414 R CB 1.573 31.852 30.300 -0.034 0.000 1.202 414 R HN 0.010 nan 8.270 nan 0.000 0.469 415 G N 0.248 108.976 108.800 -0.120 0.000 2.503 415 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 415 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 415 G C 1.312 176.201 174.900 -0.018 0.000 1.131 415 G CA 1.868 46.922 45.100 -0.077 0.000 0.756 415 G HN 0.715 nan 8.290 nan 0.000 0.572 416 T N -1.192 113.379 114.554 0.027 0.000 2.915 416 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 416 T C 1.752 176.520 174.700 0.113 0.000 1.071 416 T CA 1.551 63.759 62.100 0.181 0.000 1.132 416 T CB -0.170 68.873 68.868 0.292 0.000 0.878 416 T HN 0.201 nan 8.240 nan 0.000 0.479 417 D N 1.448 121.780 120.400 -0.114 0.000 2.097 417 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 417 D C 2.388 178.549 176.300 -0.231 0.000 0.989 417 D CA 0.879 54.607 54.000 -0.452 0.000 0.827 417 D CB -0.552 39.731 40.800 -0.862 0.000 0.966 417 D HN 0.314 nan 8.370 nan 0.000 0.456 418 V N 1.447 121.283 119.914 -0.130 0.000 2.287 418 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 418 V C 2.716 178.870 176.094 0.099 0.000 1.053 418 V CA 1.238 63.538 62.300 0.000 0.000 1.027 418 V CB -0.566 31.263 31.823 0.010 0.000 0.646 418 V HN 0.182 nan 8.190 nan 0.000 0.447 419 L N -0.710 120.584 121.223 0.119 0.000 2.083 419 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 419 L C 2.578 179.596 176.870 0.247 0.000 1.083 419 L CA 1.670 56.611 54.840 0.169 0.000 0.752 419 L CB -0.556 41.588 42.059 0.142 0.000 0.899 419 L HN 0.299 nan 8.230 nan 0.000 0.433 420 K N -0.105 120.466 120.400 0.285 0.000 2.057 420 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 420 K C 2.266 178.997 176.600 0.220 0.000 1.049 420 K CA 1.330 57.771 56.287 0.256 0.000 0.931 420 K CB -0.271 32.362 32.500 0.223 0.000 0.714 420 K HN 0.280 nan 8.250 nan 0.000 0.440 421 A N 1.332 124.307 122.820 0.258 0.000 1.865 421 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 421 A C 2.143 179.816 177.584 0.147 0.000 1.191 421 A CA 1.468 53.634 52.037 0.216 0.000 0.623 421 A CB -0.833 18.317 19.000 0.250 0.000 0.826 421 A HN 0.175 nan 8.150 nan 0.000 0.444 422 L N -0.797 120.512 121.223 0.142 0.000 2.079 422 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 422 L C 2.686 179.612 176.870 0.093 0.000 1.081 422 L CA 1.299 56.203 54.840 0.108 0.000 0.752 422 L CB -0.731 41.393 42.059 0.107 0.000 0.896 422 L HN 0.493 nan 8.230 nan 0.000 0.433 423 C N -0.330 119.039 119.300 0.116 0.000 2.419 423 C HA -0.121 4.339 4.460 -0.000 0.000 0.281 423 C C 2.645 177.684 174.990 0.082 0.000 1.336 423 C CA 0.547 59.629 59.018 0.106 0.000 1.770 423 C CB -0.791 27.039 27.740 0.150 0.000 1.929 423 C HN 0.447 nan 8.230 nan 0.000 0.509 424 L N -0.183 121.089 121.223 0.081 0.000 2.418 424 L HA 0.174 4.514 4.340 -0.000 0.000 0.218 424 L C 1.915 178.809 176.870 0.039 0.000 1.125 424 L CA 1.316 56.189 54.840 0.056 0.000 0.835 424 L CB -0.262 41.827 42.059 0.051 0.000 0.953 424 L HN 0.540 nan 8.230 nan 0.000 0.454 425 G N -0.858 107.965 108.800 0.039 0.000 2.234 425 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.153 425 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.153 425 G C 0.241 175.137 174.900 -0.008 0.000 1.013 425 G CA -0.248 44.860 45.100 0.014 0.000 0.712 425 G HN 0.341 nan 8.290 nan 0.000 0.491 426 A N 0.092 122.920 122.820 0.014 0.000 2.425 426 A HA 0.690 5.010 4.320 -0.000 0.000 0.249 426 A C 1.197 178.744 177.584 -0.062 0.000 1.084 426 A CA 1.154 53.183 52.037 -0.013 0.000 0.781 426 A CB 0.635 19.679 19.000 0.073 0.000 1.019 426 A HN 0.316 nan 8.150 nan 0.000 0.490 427 K N 0.823 121.079 120.400 -0.241 0.000 2.305 427 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 427 K C 0.695 177.265 176.600 -0.050 0.000 1.047 427 K CA 1.194 57.322 56.287 -0.265 0.000 0.976 427 K CB 0.179 32.349 32.500 -0.549 0.000 0.765 427 K HN 0.980 nan 8.250 nan 0.000 0.474 428 G N -0.980 107.881 108.800 0.102 0.000 2.601 428 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 428 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 428 G C -2.021 173.228 174.900 0.582 0.000 1.456 428 G CA -0.394 45.026 45.100 0.533 0.000 0.804 428 G HN 0.102 nan 8.290 nan 0.000 0.499 429 V N 0.270 120.453 119.914 0.448 0.000 2.531 429 V HA 0.928 5.047 4.120 -0.000 0.000 0.301 429 V C 0.350 176.341 176.094 -0.171 0.000 1.034 429 V CA 0.348 62.782 62.300 0.224 0.000 0.865 429 V CB 1.392 33.313 31.823 0.163 0.000 0.995 429 V HN 1.540 nan 8.190 nan 0.000 0.424 430 G N 5.063 113.581 108.800 -0.470 0.000 2.425 430 G HA2 0.676 4.636 3.960 -0.000 0.000 0.302 430 G HA3 0.676 4.636 3.960 -0.000 0.000 0.302 430 G C -1.345 173.340 174.900 -0.358 0.000 1.159 430 G CA -0.651 43.839 45.100 -1.017 0.000 0.865 430 G HN 0.840 nan 8.290 nan 0.000 0.515 431 L N 0.520 121.602 121.223 -0.234 0.000 2.431 431 L HA 0.648 4.988 4.340 -0.000 0.000 0.266 431 L C 0.944 177.796 176.870 -0.029 0.000 0.978 431 L CA -0.194 54.561 54.840 -0.142 0.000 0.822 431 L CB 2.255 44.130 42.059 -0.308 0.000 1.310 431 L HN 0.720 nan 8.230 nan 0.000 0.409 432 G N 0.527 109.262 108.800 -0.107 0.000 2.495 432 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 432 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 432 G C 1.214 175.978 174.900 -0.227 0.000 1.875 432 G CA -0.083 44.945 45.100 -0.121 0.000 0.757 432 G HN 0.499 nan 8.290 nan 0.000 0.682 433 R N 1.041 121.351 120.500 -0.316 0.000 2.134 433 R HA -0.145 4.195 4.340 -0.000 0.000 0.248 433 R C -0.106 175.858 176.300 -0.560 0.000 1.143 433 R CA 2.513 58.273 56.100 -0.566 0.000 0.957 433 R CB -1.131 28.942 30.300 -0.379 0.000 0.867 433 R HN 0.299 nan 8.270 nan 0.000 0.441 434 P HA -0.192 nan 4.420 nan 0.000 0.215 434 P C 0.925 178.069 177.300 -0.260 0.000 1.163 434 P CA 1.534 64.501 63.100 -0.222 0.000 0.894 434 P CB -0.100 31.308 31.700 -0.486 0.000 0.791 435 F N -1.312 118.530 119.950 -0.180 0.000 2.113 435 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 435 F C 2.494 178.155 175.800 -0.231 0.000 1.103 435 F CA 0.798 58.679 58.000 -0.198 0.000 1.248 435 F CB -1.583 37.320 39.000 -0.162 0.000 0.999 435 F HN -0.185 nan 8.300 nan 0.000 0.475 436 L N -1.133 120.008 121.223 -0.137 0.000 2.051 436 L HA -0.318 4.022 4.340 -0.000 0.000 0.214 436 L C 2.450 179.224 176.870 -0.159 0.000 1.076 436 L CA 1.706 56.361 54.840 -0.308 0.000 0.758 436 L CB -0.512 41.153 42.059 -0.658 0.000 0.890 436 L HN 0.160 nan 8.230 nan 0.000 0.433 437 Y N -0.916 119.384 120.300 -0.001 0.000 2.314 437 Y HA -0.087 4.462 4.550 -0.000 0.000 0.293 437 Y C 2.509 178.420 175.900 0.019 0.000 1.129 437 Y CA 0.613 58.776 58.100 0.104 0.000 1.201 437 Y CB -1.012 37.566 38.460 0.198 0.000 0.999 437 Y HN 0.171 nan 8.280 nan 0.000 0.541 438 A N 0.431 123.202 122.820 -0.081 0.000 1.873 438 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 438 A C 2.161 179.645 177.584 -0.166 0.000 1.186 438 A CA 1.926 53.606 52.037 -0.594 0.000 0.616 438 A CB -0.894 17.483 19.000 -1.038 0.000 0.823 438 A HN 0.466 nan 8.150 nan 0.000 0.442 439 N N 0.254 118.915 118.700 -0.066 0.000 2.223 439 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 439 N C 1.496 177.040 175.510 0.057 0.000 1.016 439 N CA 1.838 54.888 53.050 -0.001 0.000 0.863 439 N CB -0.262 38.216 38.487 -0.015 0.000 0.983 439 N HN 0.313 nan 8.380 nan 0.000 0.429 440 S N -1.542 114.222 115.700 0.106 0.000 2.528 440 S HA 0.078 4.548 4.470 -0.000 0.000 0.219 440 S C 1.644 176.297 174.600 0.087 0.000 0.985 440 S CA 0.171 58.461 58.200 0.150 0.000 0.914 440 S CB 0.076 63.450 63.200 0.290 0.000 0.776 440 S HN 0.512 nan 8.310 nan 0.000 0.526 441 C N -0.874 118.464 119.300 0.064 0.000 2.563 441 C HA 0.322 4.782 4.460 -0.000 0.000 0.346 441 C C 1.001 175.799 174.990 -0.321 0.000 1.334 441 C CA -0.213 58.731 59.018 -0.123 0.000 1.938 441 C CB -0.662 27.041 27.740 -0.061 0.000 2.445 441 C HN 0.635 nan 8.230 nan 0.000 0.541 442 Y N 0.724 121.066 120.300 0.070 0.000 2.738 442 Y HA 0.423 4.973 4.550 -0.000 0.000 0.249 442 Y C 1.583 177.501 175.900 0.029 0.000 1.157 442 Y CA 0.339 58.479 58.100 0.067 0.000 1.189 442 Y CB -0.436 38.095 38.460 0.119 0.000 1.262 442 Y HN 0.362 nan 8.280 nan 0.000 0.554 443 G N 2.257 111.127 108.800 0.117 0.000 2.602 443 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.306 443 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.306 443 G C 1.479 176.410 174.900 0.053 0.000 1.301 443 G CA 1.040 46.181 45.100 0.067 0.000 0.974 443 G HN 0.538 nan 8.290 nan 0.000 0.547 444 R N 0.125 120.646 120.500 0.034 0.000 2.117 444 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 444 R C 2.052 178.366 176.300 0.024 0.000 1.143 444 R CA 2.173 58.281 56.100 0.012 0.000 0.968 444 R CB -0.641 29.662 30.300 0.005 0.000 0.863 444 R HN 0.471 nan 8.270 nan 0.000 0.444 445 N N 0.873 119.608 118.700 0.058 0.000 2.106 445 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 445 N C 1.977 177.525 175.510 0.063 0.000 1.029 445 N CA 1.693 54.783 53.050 0.066 0.000 0.848 445 N CB -0.801 37.743 38.487 0.094 0.000 1.007 445 N HN 0.475 nan 8.380 nan 0.000 0.423 446 G N 0.881 109.739 108.800 0.097 0.000 2.476 446 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 446 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 446 G C 1.678 176.503 174.900 -0.125 0.000 1.164 446 G CA 1.154 46.257 45.100 0.004 0.000 0.768 446 G HN 0.217 nan 8.290 nan 0.000 0.560 447 V N 0.598 120.474 119.914 -0.063 0.000 2.343 447 V HA -0.186 3.933 4.120 -0.000 0.000 0.247 447 V C 2.598 178.708 176.094 0.026 0.000 1.051 447 V CA 2.209 64.491 62.300 -0.029 0.000 1.036 447 V CB -0.424 31.358 31.823 -0.068 0.000 0.654 447 V HN 0.515 nan 8.190 nan 0.000 0.451 448 E N 0.298 120.511 120.200 0.020 0.000 2.077 448 E HA -0.308 4.041 4.350 -0.000 0.000 0.193 448 E C 2.243 178.899 176.600 0.093 0.000 0.989 448 E CA 1.703 58.129 56.400 0.042 0.000 0.800 448 E CB 0.013 29.729 29.700 0.026 0.000 0.746 448 E HN 0.507 nan 8.360 nan 0.000 0.452 449 K N 0.626 121.091 120.400 0.108 0.000 2.057 449 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 449 K C 1.839 178.587 176.600 0.246 0.000 1.050 449 K CA 1.383 57.769 56.287 0.164 0.000 0.935 449 K CB -0.392 32.228 32.500 0.200 0.000 0.715 449 K HN 0.132 nan 8.250 nan 0.000 0.439 450 A N 0.849 123.840 122.820 0.284 0.000 1.883 450 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 450 A C 2.229 179.990 177.584 0.294 0.000 1.186 450 A CA 1.937 54.163 52.037 0.316 0.000 0.624 450 A CB -0.780 18.340 19.000 0.200 0.000 0.822 450 A HN 0.372 nan 8.150 nan 0.000 0.444 451 I N -0.506 120.284 120.570 0.366 0.000 2.163 451 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 451 I C 2.579 178.868 176.117 0.288 0.000 1.085 451 I CA 1.842 63.389 61.300 0.412 0.000 1.347 451 I CB -0.422 37.745 38.000 0.279 0.000 1.044 451 I HN 0.439 nan 8.210 nan 0.000 0.408 452 E N 0.757 121.068 120.200 0.185 0.000 2.038 452 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 452 E C 2.305 178.963 176.600 0.096 0.000 1.000 452 E CA 1.528 58.004 56.400 0.126 0.000 0.803 452 E CB -0.177 29.576 29.700 0.089 0.000 0.750 452 E HN 0.445 nan 8.360 nan 0.000 0.448 453 I N 0.665 121.284 120.570 0.082 0.000 2.118 453 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 453 I C 2.496 178.604 176.117 -0.015 0.000 1.070 453 I CA 0.861 62.176 61.300 0.025 0.000 1.327 453 I CB -0.205 37.807 38.000 0.020 0.000 1.034 453 I HN 0.147 nan 8.210 nan 0.000 0.405 454 L N 0.733 121.927 121.223 -0.049 0.000 2.027 454 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 454 L C 2.665 179.517 176.870 -0.029 0.000 1.074 454 L CA 1.723 56.457 54.840 -0.176 0.000 0.745 454 L CB -0.801 40.940 42.059 -0.530 0.000 0.898 454 L HN 0.139 nan 8.230 nan 0.000 0.433 455 R N -0.116 120.482 120.500 0.163 0.000 2.103 455 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 455 R C 1.721 178.090 176.300 0.115 0.000 1.142 455 R CA 2.204 58.454 56.100 0.250 0.000 0.960 455 R CB -0.746 29.719 30.300 0.274 0.000 0.858 455 R HN 0.455 nan 8.270 nan 0.000 0.439 456 D N 0.570 121.012 120.400 0.071 0.000 2.117 456 D HA -0.127 4.512 4.640 -0.000 0.000 0.198 456 D C 1.847 178.156 176.300 0.015 0.000 0.982 456 D CA 1.019 55.041 54.000 0.037 0.000 0.828 456 D CB -0.308 40.506 40.800 0.024 0.000 0.967 456 D HN 0.435 nan 8.370 nan 0.000 0.464 457 E N 0.205 120.403 120.200 -0.003 0.000 2.130 457 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 457 E C 2.252 178.843 176.600 -0.015 0.000 0.998 457 E CA 0.623 57.009 56.400 -0.022 0.000 0.806 457 E CB -0.009 29.659 29.700 -0.053 0.000 0.738 457 E HN 0.352 nan 8.360 nan 0.000 0.459 458 I N 0.612 121.187 120.570 0.009 0.000 2.193 458 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 458 I C 2.268 178.393 176.117 0.012 0.000 1.084 458 I CA 1.075 62.389 61.300 0.023 0.000 1.365 458 I CB -0.428 37.622 38.000 0.084 0.000 1.064 458 I HN 0.088 nan 8.210 nan 0.000 0.410 459 E N 0.915 121.131 120.200 0.026 0.000 2.038 459 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 459 E C 2.351 178.946 176.600 -0.008 0.000 1.000 459 E CA 1.513 57.922 56.400 0.014 0.000 0.803 459 E CB -0.134 29.581 29.700 0.025 0.000 0.750 459 E HN 0.421 nan 8.360 nan 0.000 0.448 460 M N 0.269 119.863 119.600 -0.011 0.000 2.080 460 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 460 M C 2.442 178.715 176.300 -0.045 0.000 1.068 460 M CA 1.269 56.556 55.300 -0.022 0.000 1.109 460 M CB -0.160 32.430 32.600 -0.017 0.000 1.342 460 M HN -0.026 nan 8.290 nan 0.000 0.405 461 S N -0.198 115.464 115.700 -0.062 0.000 2.436 461 S HA 0.048 4.517 4.470 -0.000 0.000 0.228 461 S C 1.838 176.341 174.600 -0.161 0.000 1.014 461 S CA 0.679 58.807 58.200 -0.120 0.000 0.950 461 S CB -0.082 63.037 63.200 -0.135 0.000 0.784 461 S HN 0.382 nan 8.310 nan 0.000 0.504 462 M N 0.870 120.407 119.600 -0.105 0.000 2.082 462 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 462 M C 2.376 178.626 176.300 -0.083 0.000 1.069 462 M CA 1.542 56.788 55.300 -0.089 0.000 1.102 462 M CB -0.429 32.150 32.600 -0.036 0.000 1.336 462 M HN 0.163 nan 8.290 nan 0.000 0.404 463 R N 0.253 120.718 120.500 -0.060 0.000 2.091 463 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 463 R C 1.817 178.083 176.300 -0.056 0.000 1.136 463 R CA 1.454 57.528 56.100 -0.044 0.000 0.959 463 R CB -0.349 29.932 30.300 -0.031 0.000 0.856 463 R HN 0.201 nan 8.270 nan 0.000 0.437 464 L N 0.080 121.256 121.223 -0.079 0.000 2.313 464 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 464 L C 1.935 178.740 176.870 -0.109 0.000 1.119 464 L CA 1.238 56.029 54.840 -0.081 0.000 0.809 464 L CB -0.588 41.420 42.059 -0.085 0.000 0.933 464 L HN 0.278 nan 8.230 nan 0.000 0.449 465 L N -0.591 120.535 121.223 -0.162 0.000 2.156 465 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 465 L C 1.203 178.022 176.870 -0.084 0.000 1.095 465 L CA 1.012 55.744 54.840 -0.179 0.000 0.770 465 L CB -0.267 41.637 42.059 -0.258 0.000 0.914 465 L HN 0.551 nan 8.230 nan 0.000 0.439 466 G N 0.346 109.108 108.800 -0.063 0.000 2.164 466 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.212 466 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.212 466 G C -0.114 174.773 174.900 -0.022 0.000 1.031 466 G CA 0.161 45.241 45.100 -0.032 0.000 0.730 466 G HN 0.327 nan 8.290 nan 0.000 0.501 467 V N -3.934 115.964 119.914 -0.026 0.000 3.158 467 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 467 V C 0.724 176.813 176.094 -0.008 0.000 1.181 467 V CA 0.501 62.794 62.300 -0.011 0.000 1.054 467 V CB 1.693 33.512 31.823 -0.006 0.000 1.085 467 V HN 1.000 nan 8.190 nan 0.000 0.446 468 T N -2.673 111.883 114.554 0.003 0.000 3.041 468 T HA 0.407 4.757 4.350 -0.000 0.000 0.276 468 T C 0.474 175.184 174.700 0.016 0.000 0.948 468 T CA 0.568 62.673 62.100 0.007 0.000 0.885 468 T CB -0.325 68.548 68.868 0.008 0.000 1.175 468 T HN 1.653 nan 8.240 nan 0.000 0.529 469 S N 0.331 116.043 115.700 0.020 0.000 2.564 469 S HA 0.622 5.091 4.470 -0.000 0.000 0.274 469 S C 0.588 175.206 174.600 0.031 0.000 1.124 469 S CA -0.942 57.275 58.200 0.029 0.000 0.869 469 S CB 1.138 64.357 63.200 0.031 0.000 1.105 469 S HN -0.105 nan 8.310 nan 0.000 0.472 470 I N 1.361 121.953 120.570 0.037 0.000 2.248 470 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 470 I C 2.703 178.843 176.117 0.038 0.000 1.107 470 I CA 2.066 63.391 61.300 0.041 0.000 1.373 470 I CB -2.011 36.016 38.000 0.044 0.000 1.055 470 I HN 0.916 nan 8.210 nan 0.000 0.418 471 A N -0.046 122.795 122.820 0.034 0.000 2.168 471 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 471 A C 2.104 179.705 177.584 0.028 0.000 1.152 471 A CA 0.924 52.979 52.037 0.030 0.000 0.716 471 A CB -0.492 18.526 19.000 0.030 0.000 0.794 471 A HN 0.490 nan 8.150 nan 0.000 0.465 472 E N -0.597 119.619 120.200 0.027 0.000 2.447 472 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 472 E C -0.380 176.237 176.600 0.028 0.000 1.028 472 E CA -0.297 56.117 56.400 0.024 0.000 0.876 472 E CB 0.018 29.729 29.700 0.019 0.000 0.885 472 E HN 0.542 nan 8.360 nan 0.000 0.500 473 L N 2.666 123.909 121.223 0.034 0.000 2.536 473 L HA 0.078 4.418 4.340 -0.000 0.000 0.282 473 L C 0.270 177.171 176.870 0.052 0.000 1.147 473 L CA 0.521 55.388 54.840 0.046 0.000 0.936 473 L CB -0.107 41.985 42.059 0.055 0.000 1.279 473 L HN -0.105 nan 8.230 nan 0.000 0.461 474 K N 3.732 124.165 120.400 0.054 0.000 2.400 474 K HA 0.392 4.711 4.320 -0.000 0.000 0.246 474 K C -1.854 174.785 176.600 0.064 0.000 0.995 474 K CA -1.818 54.499 56.287 0.051 0.000 0.840 474 K CB 2.106 34.629 32.500 0.039 0.000 1.293 474 K HN -0.068 nan 8.250 nan 0.000 0.445 475 P HA -0.216 nan 4.420 nan 0.000 0.220 475 P C 0.656 177.994 177.300 0.064 0.000 1.144 475 P CA 1.329 64.465 63.100 0.060 0.000 0.800 475 P CB 0.106 31.832 31.700 0.043 0.000 0.772 476 D N -0.893 119.541 120.400 0.056 0.000 2.310 476 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 476 D C 1.437 177.781 176.300 0.074 0.000 0.965 476 D CA 0.730 54.763 54.000 0.056 0.000 0.879 476 D CB -0.452 40.373 40.800 0.042 0.000 0.921 476 D HN 0.069 nan 8.370 nan 0.000 0.510 477 L N 0.446 121.724 121.223 0.091 0.000 2.465 477 L HA 0.202 4.542 4.340 -0.000 0.000 0.224 477 L C 0.984 177.975 176.870 0.201 0.000 1.145 477 L CA 0.574 55.489 54.840 0.127 0.000 0.834 477 L CB -0.644 41.485 42.059 0.117 0.000 0.944 477 L HN 0.128 nan 8.230 nan 0.000 0.451 478 L N -0.611 120.709 121.223 0.161 0.000 2.331 478 L HA 0.310 4.649 4.340 -0.000 0.000 0.275 478 L C -0.353 176.580 176.870 0.105 0.000 1.022 478 L CA -0.800 54.130 54.840 0.150 0.000 0.812 478 L CB 1.707 43.829 42.059 0.104 0.000 1.257 478 L HN -0.124 nan 8.230 nan 0.000 0.435 479 D N 2.553 123.014 120.400 0.100 0.000 2.396 479 D HA 0.295 4.934 4.640 -0.000 0.000 0.225 479 D C 0.178 176.513 176.300 0.058 0.000 1.121 479 D CA -0.123 53.925 54.000 0.079 0.000 0.853 479 D CB 1.124 41.982 40.800 0.097 0.000 1.043 479 D HN 0.358 nan 8.370 nan 0.000 0.500 480 L N 2.746 123.992 121.223 0.038 0.000 2.693 480 L HA 0.058 4.398 4.340 -0.000 0.000 0.235 480 L C 2.213 179.092 176.870 0.016 0.000 1.127 480 L CA 0.038 54.893 54.840 0.025 0.000 0.914 480 L CB -0.013 42.058 42.059 0.020 0.000 1.193 480 L HN 0.389 nan 8.230 nan 0.000 0.502 481 S N -0.825 114.883 115.700 0.012 0.000 2.440 481 S HA -0.195 4.275 4.470 -0.000 0.000 0.240 481 S C 1.596 176.193 174.600 -0.005 0.000 1.014 481 S CA 1.671 59.871 58.200 -0.000 0.000 0.980 481 S CB -0.689 62.506 63.200 -0.009 0.000 0.775 481 S HN 0.539 nan 8.310 nan 0.000 0.499 482 T N -2.107 112.447 114.554 0.001 0.000 3.296 482 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 482 T C 1.047 175.753 174.700 0.011 0.000 1.014 482 T CA -0.465 61.636 62.100 0.001 0.000 0.920 482 T CB -0.114 68.748 68.868 -0.011 0.000 1.143 482 T HN 0.274 nan 8.240 nan 0.000 0.522 483 L N 0.575 121.802 121.223 0.007 0.000 2.127 483 L HA 0.027 4.366 4.340 -0.000 0.000 0.211 483 L C 1.606 178.471 176.870 -0.008 0.000 1.089 483 L CA 1.255 56.093 54.840 -0.004 0.000 0.757 483 L CB -0.066 41.986 42.059 -0.011 0.000 0.899 483 L HN 0.201 nan 8.230 nan 0.000 0.434 484 K N -0.028 120.370 120.400 -0.004 0.000 2.446 484 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 484 K C 0.497 177.097 176.600 0.000 0.000 1.027 484 K CA 0.137 56.423 56.287 -0.003 0.000 1.166 484 K CB 0.311 32.810 32.500 -0.002 0.000 0.869 484 K HN 0.093 nan 8.250 nan 0.000 0.504 485 A N 1.889 124.710 122.820 0.002 0.000 3.118 485 A HA 0.113 4.433 4.320 -0.000 0.000 0.256 485 A C 0.160 177.749 177.584 0.008 0.000 1.667 485 A CA -0.223 51.817 52.037 0.004 0.000 1.338 485 A CB -0.464 18.539 19.000 0.004 0.000 1.127 485 A HN 0.067 nan 8.150 nan 0.000 0.634 486 R N 1.888 122.393 120.500 0.008 0.000 2.280 486 R HA 0.285 4.625 4.340 -0.000 0.000 0.326 486 R C -0.583 175.728 176.300 0.020 0.000 1.080 486 R CA 0.248 56.355 56.100 0.012 0.000 1.002 486 R CB 0.292 30.600 30.300 0.013 0.000 1.136 486 R HN 0.559 nan 8.270 nan 0.000 0.509 487 T N -0.706 113.860 114.554 0.020 0.000 2.940 487 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 487 T C -0.240 174.476 174.700 0.027 0.000 1.033 487 T CA -0.723 61.389 62.100 0.019 0.000 1.033 487 T CB 2.224 71.099 68.868 0.012 0.000 1.079 487 T HN 0.101 nan 8.240 nan 0.000 0.496 488 V N 1.681 121.610 119.914 0.024 0.000 2.443 488 V HA 0.650 4.769 4.120 -0.000 0.000 0.293 488 V C 1.053 177.156 176.094 0.015 0.000 1.021 488 V CA -0.871 61.445 62.300 0.027 0.000 0.848 488 V CB 1.172 33.016 31.823 0.035 0.000 0.998 488 V HN 1.286 nan 8.190 nan 0.000 0.424 489 G N 2.687 111.495 108.800 0.013 0.000 2.614 489 G HA2 0.371 4.330 3.960 -0.000 0.000 0.239 489 G HA3 0.371 4.330 3.960 -0.000 0.000 0.239 489 G C 0.164 175.066 174.900 0.002 0.000 1.240 489 G CA 0.110 45.212 45.100 0.004 0.000 0.842 489 G HN 1.041 nan 8.290 nan 0.000 0.584 490 V N 1.671 121.581 119.914 -0.006 0.000 2.811 490 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 490 V C -1.645 174.446 176.094 -0.005 0.000 1.063 490 V CA -1.510 60.785 62.300 -0.008 0.000 1.088 490 V CB 0.376 32.189 31.823 -0.017 0.000 0.982 490 V HN 0.634 nan 8.190 nan 0.000 0.485 491 P HA 0.103 nan 4.420 nan 0.000 0.264 491 P C -0.530 176.771 177.300 0.002 0.000 1.179 491 P CA 0.381 63.484 63.100 0.005 0.000 0.763 491 P CB -0.025 31.679 31.700 0.007 0.000 0.806 492 N N 1.199 119.905 118.700 0.010 0.000 2.458 492 N HA -0.052 4.688 4.740 -0.000 0.000 0.258 492 N C -0.143 175.380 175.510 0.021 0.000 1.219 492 N CA -0.338 52.720 53.050 0.013 0.000 0.902 492 N CB 0.325 38.826 38.487 0.024 0.000 1.076 492 N HN 0.249 nan 8.380 nan 0.000 0.455 493 D N 3.330 123.742 120.400 0.021 0.000 2.416 493 D HA 0.027 4.667 4.640 -0.000 0.000 0.240 493 D C 0.948 177.305 176.300 0.094 0.000 1.250 493 D CA -0.251 53.776 54.000 0.045 0.000 0.967 493 D CB 0.574 41.384 40.800 0.017 0.000 1.059 493 D HN 0.451 nan 8.370 nan 0.000 0.512 494 V N 4.591 124.547 119.914 0.071 0.000 2.295 494 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 494 V C 2.532 178.676 176.094 0.083 0.000 1.049 494 V CA 1.345 63.686 62.300 0.069 0.000 1.024 494 V CB -0.367 31.485 31.823 0.048 0.000 0.648 494 V HN 0.578 nan 8.190 nan 0.000 0.447 495 L N -1.513 119.761 121.223 0.085 0.000 1.994 495 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 495 L C 2.489 179.418 176.870 0.099 0.000 1.071 495 L CA 2.204 57.091 54.840 0.078 0.000 0.745 495 L CB -0.822 41.277 42.059 0.067 0.000 0.892 495 L HN 0.360 nan 8.230 nan 0.000 0.431 496 Y N 1.494 121.811 120.300 0.027 0.000 2.102 496 Y HA -0.342 4.207 4.550 -0.000 0.000 0.280 496 Y C 2.544 178.478 175.900 0.058 0.000 1.178 496 Y CA 2.070 60.190 58.100 0.033 0.000 1.146 496 Y CB -0.228 38.236 38.460 0.006 0.000 0.968 496 Y HN 0.259 nan 8.280 nan 0.000 0.504 497 N N 0.105 118.955 118.700 0.251 0.000 2.171 497 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 497 N C 1.820 177.405 175.510 0.125 0.000 1.021 497 N CA 1.388 54.555 53.050 0.195 0.000 0.854 497 N CB -0.520 38.065 38.487 0.164 0.000 0.994 497 N HN 0.439 nan 8.380 nan 0.000 0.426 498 E N 1.015 121.264 120.200 0.081 0.000 2.058 498 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 498 E C 1.813 178.426 176.600 0.021 0.000 0.997 498 E CA 1.266 57.695 56.400 0.049 0.000 0.801 498 E CB -0.084 29.638 29.700 0.037 0.000 0.746 498 E HN 0.247 nan 8.360 nan 0.000 0.450 499 V N -1.108 118.802 119.914 -0.007 0.000 2.719 499 V HA -0.030 4.089 4.120 -0.000 0.000 0.252 499 V C 1.287 177.348 176.094 -0.055 0.000 1.065 499 V CA 0.819 63.093 62.300 -0.043 0.000 1.086 499 V CB -1.266 30.518 31.823 -0.066 0.000 0.700 499 V HN 0.263 nan 8.190 nan 0.000 0.467 500 Y N 3.052 123.244 120.300 -0.180 0.000 2.610 500 Y HA 0.225 4.775 4.550 -0.000 0.000 0.332 500 Y C 0.412 176.266 175.900 -0.077 0.000 1.201 500 Y CA -0.262 57.739 58.100 -0.165 0.000 1.465 500 Y CB 0.179 38.530 38.460 -0.181 0.000 1.283 500 Y HN 0.404 nan 8.280 nan 0.000 0.563 501 E N 4.997 124.667 120.200 -0.884 0.000 2.155 501 E HA 0.333 4.683 4.350 -0.000 0.000 0.264 501 E C 0.009 176.007 176.600 -1.004 0.000 0.886 501 E CA -0.692 55.306 56.400 -0.669 0.000 0.752 501 E CB 1.281 30.765 29.700 -0.359 0.000 1.133 501 E HN 0.936 nan 8.360 nan 0.000 0.414 502 G N 3.842 112.298 108.800 -0.574 0.000 2.664 502 G HA2 0.175 4.134 3.960 -0.000 0.000 0.242 502 G HA3 0.175 4.134 3.960 -0.000 0.000 0.242 502 G C -1.919 172.891 174.900 -0.149 0.000 1.225 502 G CA -0.703 44.262 45.100 -0.225 0.000 0.849 502 G HN 0.280 nan 8.290 nan 0.000 0.581 503 P HA 0.215 nan 4.420 nan 0.000 0.270 503 P C -0.067 177.220 177.300 -0.021 0.000 1.221 503 P CA 0.183 63.274 63.100 -0.015 0.000 0.788 503 P CB 0.596 32.313 31.700 0.028 0.000 0.904 504 T N 0.959 115.499 114.554 -0.024 0.000 2.916 504 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 504 T C -0.290 174.397 174.700 -0.023 0.000 1.031 504 T CA -0.585 61.501 62.100 -0.024 0.000 0.993 504 T CB 0.470 69.318 68.868 -0.034 0.000 1.045 504 T HN 0.126 nan 8.240 nan 0.000 0.454 505 L N 1.850 123.060 121.223 -0.022 0.000 2.452 505 L HA 0.363 4.703 4.340 -0.000 0.000 0.267 505 L C 1.403 178.243 176.870 -0.049 0.000 1.188 505 L CA -0.415 54.404 54.840 -0.035 0.000 0.821 505 L CB 0.347 42.385 42.059 -0.034 0.000 1.102 505 L HN 0.530 nan 8.230 nan 0.000 0.470 506 T N -0.005 114.504 114.554 -0.074 0.000 2.932 506 T HA -0.032 4.318 4.350 -0.000 0.000 0.312 506 T C 0.924 175.544 174.700 -0.133 0.000 1.071 506 T CA 0.143 62.184 62.100 -0.097 0.000 1.128 506 T CB 0.576 69.373 68.868 -0.118 0.000 0.984 506 T HN 0.753 nan 8.240 nan 0.000 0.549 507 E N 2.013 122.153 120.200 -0.099 0.000 2.251 507 E HA 0.233 4.583 4.350 -0.000 0.000 0.194 507 E C -0.667 175.968 176.600 0.058 0.000 0.964 507 E CA -0.089 56.296 56.400 -0.025 0.000 0.868 507 E CB 0.205 29.918 29.700 0.022 0.000 0.828 507 E HN 0.659 nan 8.360 nan 0.000 0.481 508 F N 0.248 120.195 119.950 -0.005 0.000 2.162 508 F HA -0.147 4.379 4.527 -0.000 0.000 0.512 508 F C 0.014 175.810 175.800 -0.005 0.000 1.297 508 F CA -0.237 57.760 58.000 -0.005 0.000 1.636 508 F CB -0.582 38.415 39.000 -0.005 0.000 2.861 508 F HN -0.089 nan 8.300 nan 0.000 0.691 509 E N 2.612 122.948 120.200 0.227 0.000 2.404 509 E HA 0.102 4.452 4.350 -0.000 0.000 0.261 509 E C 0.823 177.480 176.600 0.094 0.000 1.074 509 E CA 0.200 56.671 56.400 0.118 0.000 0.917 509 E CB 0.483 30.235 29.700 0.088 0.000 0.965 509 E HN 0.455 nan 8.360 nan 0.000 0.433 510 D N 2.201 122.634 120.400 0.055 0.000 2.097 510 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 510 D C 0.554 176.865 176.300 0.018 0.000 0.984 510 D CA 1.259 55.279 54.000 0.033 0.000 0.826 510 D CB -0.256 40.557 40.800 0.022 0.000 0.973 510 D HN 0.605 nan 8.370 nan 0.000 0.460 511 A N 0.000 122.832 122.820 0.020 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.044 52.037 0.012 0.000 0.836 511 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486