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 3ggj_1_B DATA FIRST_RESID 3 DATA SEQUENCE RSPGVVISDD EPGYDLDLFC IPNHYAEDLE RVFIPHGLIM DRTERLARDV DATA SEQUENCE MKEMGGXHIV ALCVLKGGYK FFADLLDYIK ALNRNSDRSI PMTVDFIRLK DATA SEQUENCE SYCNXQSXGD IKVIXGDDLS TLTGKNVLIV EDIIDTGKTM QTLLSLVRQY DATA SEQUENCE NPKMVKVASL LVKRTPRSVG YKPDFVGFEI PDKFVVGYAL DYNEYFRDLN DATA SEQUENCE HVCVISETGK AKYKA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.276 176.300 -0.039 0.000 0.893 3 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 3 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 4 S N 0.651 116.330 115.700 -0.035 0.000 3.787 4 S HA 0.062 5.153 4.470 1.034 0.000 0.779 4 S C -0.770 173.804 174.600 -0.043 0.000 0.453 4 S CA 0.113 58.292 58.200 -0.035 0.000 1.412 4 S CB -1.330 61.858 63.200 -0.019 0.000 0.793 4 S HN 0.527 nan 8.310 nan 0.000 1.065 5 P HA 0.398 nan 4.420 nan 0.000 0.249 5 P C 1.238 178.500 177.300 -0.064 0.000 1.229 5 P CA 1.444 64.515 63.100 -0.048 0.000 0.788 5 P CB -0.110 31.564 31.700 -0.043 0.000 1.072 6 G N -0.033 108.717 108.800 -0.085 0.000 2.632 6 G HA2 -0.215 4.365 3.960 1.034 0.000 0.224 6 G HA3 -0.215 4.365 3.960 1.034 0.000 0.224 6 G C -0.671 174.122 174.900 -0.178 0.000 1.341 6 G CA -0.429 44.582 45.100 -0.149 0.000 0.880 6 G HN 0.064 nan 8.290 nan 0.000 0.566 7 V N 0.833 120.559 119.914 -0.313 0.000 2.397 7 V HA 0.344 5.084 4.120 1.034 0.000 0.262 7 V C 1.011 177.067 176.094 -0.064 0.000 1.047 7 V CA -0.148 62.011 62.300 -0.235 0.000 1.003 7 V CB 0.837 32.418 31.823 -0.404 0.000 1.037 7 V HN 0.798 nan 8.190 nan 0.000 0.480 8 V N 7.631 127.517 119.914 -0.048 0.000 2.405 8 V HA 0.276 5.017 4.120 1.034 0.000 0.264 8 V C 0.251 176.321 176.094 -0.041 0.000 1.048 8 V CA -0.034 62.244 62.300 -0.037 0.000 0.966 8 V CB 0.729 32.523 31.823 -0.047 0.000 1.015 8 V HN 0.631 nan 8.190 nan 0.000 0.477 9 I N 5.508 126.041 120.570 -0.062 0.000 2.307 9 I HA 0.258 5.048 4.170 1.034 0.000 0.289 9 I C 0.912 176.917 176.117 -0.186 0.000 1.021 9 I CA 0.060 61.265 61.300 -0.158 0.000 1.224 9 I CB 1.323 39.160 38.000 -0.271 0.000 1.376 9 I HN 0.739 nan 8.210 nan 0.000 0.470 10 S N 3.393 118.999 115.700 -0.157 0.000 2.608 10 S HA 0.152 5.243 4.470 1.034 0.000 0.261 10 S C 0.762 175.280 174.600 -0.137 0.000 1.314 10 S CA -0.661 57.466 58.200 -0.121 0.000 0.992 10 S CB 1.187 64.335 63.200 -0.087 0.000 0.935 10 S HN 0.540 nan 8.310 nan 0.000 0.564 11 D N 0.471 120.818 120.400 -0.087 0.000 2.144 11 D HA -0.062 5.198 4.640 1.034 0.000 0.199 11 D C 0.354 176.623 176.300 -0.053 0.000 0.984 11 D CA 1.258 55.222 54.000 -0.061 0.000 0.834 11 D CB -0.652 40.130 40.800 -0.030 0.000 0.955 11 D HN 0.804 nan 8.370 nan 0.000 0.465 12 D N 0.550 120.917 120.400 -0.054 0.000 2.382 12 D HA 0.270 5.530 4.640 1.034 0.000 0.259 12 D C -0.129 176.136 176.300 -0.058 0.000 1.224 12 D CA 0.832 54.805 54.000 -0.044 0.000 0.894 12 D CB 0.013 40.789 40.800 -0.039 0.000 1.127 12 D HN 0.221 nan 8.370 nan 0.000 0.487 13 E N 1.794 121.971 120.200 -0.038 0.000 2.222 13 E HA -0.136 4.834 4.350 1.034 0.000 0.189 13 E C -2.395 174.159 176.600 -0.075 0.000 1.415 13 E CA 0.608 56.985 56.400 -0.038 0.000 0.689 13 E CB -2.556 27.120 29.700 -0.039 0.000 1.107 13 E HN 0.553 nan 8.360 nan 0.000 0.350 14 P HA 0.676 nan 4.420 nan 0.000 0.285 14 P C 1.129 178.397 177.300 -0.054 0.000 1.259 14 P CA 1.050 64.046 63.100 -0.174 0.000 0.794 14 P CB 1.443 33.003 31.700 -0.232 0.000 0.940 15 G N 2.050 110.677 108.800 -0.288 0.000 2.525 15 G HA2 -0.172 4.409 3.960 1.034 0.000 0.248 15 G HA3 -0.172 4.409 3.960 1.034 0.000 0.248 15 G C -1.424 173.221 174.900 -0.425 0.000 1.238 15 G CA -0.423 44.564 45.100 -0.187 0.000 0.926 15 G HN 0.501 nan 8.290 nan 0.000 0.574 16 Y N 0.043 120.449 120.300 0.177 0.000 2.545 16 Y HA 0.547 5.717 4.550 1.034 0.000 0.348 16 Y C 0.288 176.282 175.900 0.157 0.000 1.002 16 Y CA -0.731 57.476 58.100 0.179 0.000 1.039 16 Y CB 1.604 40.251 38.460 0.312 0.000 1.271 16 Y HN 0.623 nan 8.280 nan 0.000 0.467 17 D N 1.678 122.248 120.400 0.282 0.000 2.443 17 D HA 0.027 5.287 4.640 1.034 0.000 0.239 17 D C 1.048 177.467 176.300 0.198 0.000 1.136 17 D CA 0.530 54.638 54.000 0.180 0.000 0.879 17 D CB 1.129 42.000 40.800 0.119 0.000 1.195 17 D HN 0.683 nan 8.370 nan 0.000 0.443 18 L N 2.592 123.902 121.223 0.145 0.000 2.081 18 L HA -0.253 4.707 4.340 1.034 0.000 0.212 18 L C 1.675 178.626 176.870 0.134 0.000 1.080 18 L CA 1.648 56.576 54.840 0.146 0.000 0.754 18 L CB -0.420 41.703 42.059 0.106 0.000 0.893 18 L HN 0.520 nan 8.230 nan 0.000 0.433 19 D N -0.865 119.586 120.400 0.084 0.000 2.363 19 D HA -0.102 5.159 4.640 1.034 0.000 0.226 19 D C 1.854 178.143 176.300 -0.018 0.000 1.020 19 D CA 0.482 54.507 54.000 0.041 0.000 0.892 19 D CB -0.222 40.593 40.800 0.025 0.000 0.900 19 D HN 0.311 nan 8.370 nan 0.000 0.531 20 L N -1.341 119.856 121.223 -0.043 0.000 2.375 20 L HA 0.196 5.156 4.340 1.034 0.000 0.215 20 L C 0.166 176.649 176.870 -0.645 0.000 1.108 20 L CA 0.309 54.962 54.840 -0.312 0.000 0.830 20 L CB -0.129 41.726 42.059 -0.340 0.000 0.959 20 L HN -0.020 nan 8.230 nan 0.000 0.457 21 F N -1.114 118.810 119.950 -0.043 0.000 2.639 21 F HA 0.540 5.688 4.527 1.035 0.000 0.339 21 F C 0.664 176.489 175.800 0.041 0.000 1.071 21 F CA -1.218 56.748 58.000 -0.057 0.000 0.994 21 F CB 0.492 39.361 39.000 -0.219 0.000 1.341 21 F HN -0.261 nan 8.300 nan 0.000 0.498 22 C N 2.546 122.033 119.300 0.311 0.000 2.394 22 C HA 0.818 5.898 4.460 1.034 0.000 0.362 22 C C -0.077 175.092 174.990 0.298 0.000 1.268 22 C CA -0.397 58.762 59.018 0.235 0.000 1.828 22 C CB -0.998 26.851 27.740 0.182 0.000 2.442 22 C HN 0.585 nan 8.230 nan 0.000 0.549 23 I N 4.816 125.504 120.570 0.198 0.000 2.619 23 I HA 0.346 5.136 4.170 1.034 0.000 0.292 23 I C -2.193 173.985 176.117 0.102 0.000 1.100 23 I CA -1.585 59.835 61.300 0.200 0.000 1.043 23 I CB 2.288 40.431 38.000 0.239 0.000 1.239 23 I HN 0.511 nan 8.210 nan 0.000 0.420 24 P HA 0.056 nan 4.420 nan 0.000 0.261 24 P C 0.244 177.408 177.300 -0.228 0.000 1.173 24 P CA 0.073 63.059 63.100 -0.191 0.000 0.760 24 P CB 0.426 31.931 31.700 -0.324 0.000 0.783 25 N N 1.995 120.536 118.700 -0.265 0.000 2.137 25 N HA -0.195 5.166 4.740 1.034 0.000 0.190 25 N C 1.343 176.781 175.510 -0.120 0.000 1.017 25 N CA 1.446 54.412 53.050 -0.139 0.000 0.859 25 N CB -0.730 37.696 38.487 -0.103 0.000 1.002 25 N HN 0.655 nan 8.380 nan 0.000 0.428 26 H N -1.997 116.993 119.070 -0.134 0.000 2.567 26 H HA 0.008 5.184 4.556 1.034 0.000 0.276 26 H C 0.283 175.545 175.328 -0.110 0.000 1.016 26 H CA 0.637 56.584 56.048 -0.168 0.000 1.186 26 H CB -0.713 28.899 29.762 -0.250 0.000 1.351 26 H HN 0.259 nan 8.280 nan 0.000 0.605 27 Y N -0.204 120.278 120.300 0.302 0.000 2.555 27 Y HA 0.562 5.732 4.550 1.034 0.000 0.259 27 Y C 2.155 178.183 175.900 0.213 0.000 1.179 27 Y CA -0.513 57.786 58.100 0.331 0.000 1.230 27 Y CB -0.126 38.574 38.460 0.399 0.000 1.146 27 Y HN 0.398 nan 8.280 nan 0.000 0.526 28 A N 0.317 123.285 122.820 0.247 0.000 1.997 28 A HA -0.231 4.709 4.320 1.034 0.000 0.221 28 A C 1.851 179.518 177.584 0.139 0.000 1.172 28 A CA 2.222 54.355 52.037 0.159 0.000 0.645 28 A CB -0.262 18.795 19.000 0.095 0.000 0.813 28 A HN 0.518 nan 8.150 nan 0.000 0.454 29 E N -1.234 119.055 120.200 0.149 0.000 2.511 29 E HA 0.019 4.989 4.350 1.034 0.000 0.209 29 E C 0.034 176.697 176.600 0.105 0.000 0.986 29 E CA 0.106 56.562 56.400 0.094 0.000 0.974 29 E CB 0.346 30.077 29.700 0.051 0.000 1.030 29 E HN 0.494 nan 8.360 nan 0.000 0.490 30 D N 0.450 120.975 120.400 0.209 0.000 2.340 30 D HA 0.122 5.383 4.640 1.034 0.000 0.217 30 D C 0.185 176.574 176.300 0.147 0.000 1.081 30 D CA 0.429 54.582 54.000 0.255 0.000 0.842 30 D CB 0.804 41.970 40.800 0.609 0.000 0.934 30 D HN 0.123 nan 8.370 nan 0.000 0.511 31 L N -0.205 121.065 121.223 0.078 0.000 2.371 31 L HA 0.346 5.307 4.340 1.034 0.000 0.262 31 L C 1.018 177.867 176.870 -0.035 0.000 1.006 31 L CA -0.705 54.117 54.840 -0.030 0.000 0.818 31 L CB 2.835 44.885 42.059 -0.014 0.000 1.354 31 L HN -0.338 nan 8.230 nan 0.000 0.415 32 E N 0.419 120.563 120.200 -0.092 0.000 2.094 32 E HA 0.226 5.196 4.350 1.034 0.000 0.193 32 E C -0.039 176.529 176.600 -0.053 0.000 0.950 32 E CA 0.236 56.594 56.400 -0.070 0.000 0.842 32 E CB 0.681 30.325 29.700 -0.094 0.000 0.816 32 E HN 0.358 nan 8.360 nan 0.000 0.465 33 R N 0.055 120.486 120.500 -0.116 0.000 2.869 33 R HA 0.524 5.484 4.340 1.034 0.000 0.263 33 R C -0.983 175.261 176.300 -0.092 0.000 1.066 33 R CA -0.844 55.228 56.100 -0.045 0.000 0.960 33 R CB 1.438 31.745 30.300 0.012 0.000 1.221 33 R HN -0.081 nan 8.270 nan 0.000 0.474 34 V N 1.850 121.802 119.914 0.064 0.000 2.513 34 V HA 0.305 5.045 4.120 1.034 0.000 0.299 34 V C 0.146 176.407 176.094 0.279 0.000 1.035 34 V CA -0.184 62.154 62.300 0.063 0.000 0.889 34 V CB 1.432 33.286 31.823 0.051 0.000 0.988 34 V HN 0.572 nan 8.190 nan 0.000 0.440 35 F N 3.549 123.479 119.950 -0.035 0.000 2.419 35 F HA 0.465 5.612 4.527 1.033 0.000 0.283 35 F C 0.803 176.546 175.800 -0.094 0.000 1.044 35 F CA 0.363 58.319 58.000 -0.074 0.000 1.376 35 F CB 0.360 39.284 39.000 -0.126 0.000 1.131 35 F HN 0.233 nan 8.300 nan 0.000 0.585 36 I N 0.764 121.323 120.570 -0.019 0.000 2.542 36 I HA 0.263 5.053 4.170 1.034 0.000 0.278 36 I C -2.626 173.299 176.117 -0.321 0.000 1.069 36 I CA -1.969 59.161 61.300 -0.284 0.000 1.100 36 I CB 1.731 39.337 38.000 -0.657 0.000 1.204 36 I HN -0.241 nan 8.210 nan 0.000 0.470 37 P HA -0.088 nan 4.420 nan 0.000 0.267 37 P C 0.864 178.067 177.300 -0.162 0.000 1.201 37 P CA 0.248 62.987 63.100 -0.603 0.000 0.775 37 P CB 0.532 31.665 31.700 -0.945 0.000 0.854 38 H N 2.419 121.581 119.070 0.153 0.000 2.265 38 H HA -0.183 4.993 4.556 1.034 0.000 0.295 38 H C 1.986 177.290 175.328 -0.040 0.000 1.084 38 H CA 2.539 58.610 56.048 0.038 0.000 1.261 38 H CB -0.710 29.135 29.762 0.138 0.000 1.360 38 H HN 0.565 nan 8.280 nan 0.000 0.487 39 G N 1.580 110.379 108.800 -0.001 0.000 2.469 39 G HA2 -0.253 4.327 3.960 1.034 0.000 0.220 39 G HA3 -0.253 4.327 3.960 1.034 0.000 0.220 39 G C 1.994 176.836 174.900 -0.096 0.000 1.136 39 G CA 0.738 45.811 45.100 -0.045 0.000 0.759 39 G HN 0.437 nan 8.290 nan 0.000 0.562 40 L N -0.095 121.063 121.223 -0.109 0.000 2.093 40 L HA 0.058 5.019 4.340 1.034 0.000 0.208 40 L C 2.824 179.698 176.870 0.006 0.000 1.085 40 L CA 0.904 55.719 54.840 -0.042 0.000 0.755 40 L CB -0.204 41.815 42.059 -0.066 0.000 0.904 40 L HN 0.242 nan 8.230 nan 0.000 0.435 41 I N -0.649 119.815 120.570 -0.175 0.000 2.226 41 I HA -0.358 4.433 4.170 1.034 0.000 0.245 41 I C 2.604 178.645 176.117 -0.126 0.000 1.100 41 I CA 1.096 62.286 61.300 -0.183 0.000 1.374 41 I CB -0.189 37.438 38.000 -0.621 0.000 1.057 41 I HN 0.273 nan 8.210 nan 0.000 0.413 42 M N -0.192 119.274 119.600 -0.223 0.000 2.080 42 M HA -0.232 4.869 4.480 1.034 0.000 0.260 42 M C 1.963 178.185 176.300 -0.130 0.000 1.068 42 M CA 1.823 57.073 55.300 -0.084 0.000 1.109 42 M CB -1.296 31.273 32.600 -0.052 0.000 1.342 42 M HN 0.223 nan 8.290 nan 0.000 0.405 43 D N -0.375 119.967 120.400 -0.098 0.000 2.097 43 D HA -0.163 5.098 4.640 1.034 0.000 0.195 43 D C 2.107 178.303 176.300 -0.173 0.000 0.989 43 D CA 1.255 55.181 54.000 -0.123 0.000 0.827 43 D CB -0.286 40.486 40.800 -0.047 0.000 0.966 43 D HN 0.180 nan 8.370 nan 0.000 0.456 44 R N 0.623 121.065 120.500 -0.098 0.000 2.091 44 R HA -0.084 4.877 4.340 1.034 0.000 0.238 44 R C 2.124 178.329 176.300 -0.159 0.000 1.136 44 R CA 1.760 57.768 56.100 -0.152 0.000 0.959 44 R CB -0.904 29.259 30.300 -0.229 0.000 0.856 44 R HN 0.029 nan 8.270 nan 0.000 0.437 45 T N 0.521 115.009 114.554 -0.110 0.000 2.803 45 T HA -0.164 4.806 4.350 1.034 0.000 0.269 45 T C 1.476 175.944 174.700 -0.386 0.000 1.052 45 T CA 1.581 63.635 62.100 -0.077 0.000 1.136 45 T CB -0.210 68.737 68.868 0.131 0.000 0.864 45 T HN 0.472 nan 8.240 nan 0.000 0.467 46 E N 0.683 120.446 120.200 -0.728 0.000 2.028 46 E HA -0.189 4.782 4.350 1.034 0.000 0.191 46 E C 2.449 178.826 176.600 -0.371 0.000 0.988 46 E CA 0.898 56.779 56.400 -0.866 0.000 0.799 46 E CB -0.018 29.175 29.700 -0.844 0.000 0.755 46 E HN 0.075 nan 8.360 nan 0.000 0.447 47 R N 0.985 121.326 120.500 -0.265 0.000 2.105 47 R HA -0.108 4.853 4.340 1.034 0.000 0.239 47 R C 2.310 178.513 176.300 -0.161 0.000 1.135 47 R CA 1.324 57.321 56.100 -0.172 0.000 0.967 47 R CB -0.890 29.326 30.300 -0.140 0.000 0.861 47 R HN 0.301 nan 8.270 nan 0.000 0.442 48 L N -0.313 120.811 121.223 -0.166 0.000 2.042 48 L HA -0.185 4.775 4.340 1.034 0.000 0.210 48 L C 2.409 179.139 176.870 -0.233 0.000 1.076 48 L CA 1.637 56.386 54.840 -0.151 0.000 0.749 48 L CB -0.711 41.313 42.059 -0.059 0.000 0.893 48 L HN 0.367 nan 8.230 nan 0.000 0.432 49 A N -0.123 122.572 122.820 -0.208 0.000 1.930 49 A HA -0.237 4.704 4.320 1.034 0.000 0.217 49 A C 2.412 179.889 177.584 -0.179 0.000 1.175 49 A CA 1.644 53.565 52.037 -0.194 0.000 0.627 49 A CB -0.558 18.384 19.000 -0.097 0.000 0.815 49 A HN 0.394 nan 8.150 nan 0.000 0.443 50 R N -0.178 120.232 120.500 -0.149 0.000 2.081 50 R HA -0.172 4.788 4.340 1.034 0.000 0.235 50 R C 1.233 177.457 176.300 -0.127 0.000 1.131 50 R CA 1.922 57.954 56.100 -0.114 0.000 0.960 50 R CB -0.401 29.845 30.300 -0.090 0.000 0.856 50 R HN 0.394 nan 8.270 nan 0.000 0.436 51 D N 0.086 120.394 120.400 -0.155 0.000 2.144 51 D HA -0.119 5.142 4.640 1.034 0.000 0.199 51 D C 1.948 178.087 176.300 -0.270 0.000 0.984 51 D CA 1.012 54.927 54.000 -0.141 0.000 0.834 51 D CB -0.106 40.646 40.800 -0.080 0.000 0.955 51 D HN 0.111 nan 8.370 nan 0.000 0.465 52 V N 1.069 120.689 119.914 -0.491 0.000 2.358 52 V HA -0.223 4.517 4.120 1.034 0.000 0.246 52 V C 2.403 178.357 176.094 -0.233 0.000 1.047 52 V CA 1.152 63.105 62.300 -0.578 0.000 1.035 52 V CB -0.268 31.206 31.823 -0.582 0.000 0.658 52 V HN 0.205 nan 8.190 nan 0.000 0.452 53 M N -0.706 118.794 119.600 -0.167 0.000 2.132 53 M HA -0.130 4.970 4.480 1.034 0.000 0.263 53 M C 2.090 178.360 176.300 -0.050 0.000 1.065 53 M CA 1.521 56.766 55.300 -0.091 0.000 1.122 53 M CB -1.174 31.380 32.600 -0.077 0.000 1.365 53 M HN 0.292 nan 8.290 nan 0.000 0.411 54 K N 0.352 120.727 120.400 -0.043 0.000 2.013 54 K HA -0.229 4.711 4.320 1.034 0.000 0.225 54 K C 1.910 178.521 176.600 0.018 0.000 1.056 54 K CA 1.926 58.209 56.287 -0.006 0.000 0.971 54 K CB -0.155 32.351 32.500 0.009 0.000 0.731 54 K HN 0.331 nan 8.250 nan 0.000 0.450 55 E N 0.628 120.859 120.200 0.053 0.000 2.001 55 E HA -0.140 4.831 4.350 1.034 0.000 0.195 55 E C 1.449 178.083 176.600 0.057 0.000 1.002 55 E CA 1.017 57.470 56.400 0.089 0.000 0.819 55 E CB -0.451 29.373 29.700 0.207 0.000 0.769 55 E HN 0.175 nan 8.360 nan 0.000 0.454 56 M N -0.610 119.019 119.600 0.047 0.000 2.061 56 M HA 0.248 5.348 4.480 1.034 0.000 0.266 56 M C 0.674 176.974 176.300 -0.000 0.000 1.284 56 M CA 1.339 56.652 55.300 0.022 0.000 1.112 56 M CB 0.194 32.794 32.600 -0.000 0.000 1.365 56 M HN 0.418 nan 8.290 nan 0.000 0.453 57 G N 0.501 109.298 108.800 -0.005 0.000 2.894 57 G HA2 0.159 4.740 3.960 1.034 0.000 0.263 57 G HA3 0.159 4.740 3.960 1.034 0.000 0.263 57 G C -0.203 174.696 174.900 -0.001 0.000 1.013 57 G CA -0.363 44.732 45.100 -0.009 0.000 1.226 57 G HN 1.075 nan 8.290 nan 0.000 0.563 61 I N 2.344 122.911 120.570 -0.005 0.000 2.598 61 I HA 0.548 5.339 4.170 1.034 0.000 0.284 61 I C -0.193 175.918 176.117 -0.009 0.000 1.140 61 I CA -0.358 60.937 61.300 -0.008 0.000 1.420 61 I CB 0.087 38.071 38.000 -0.026 0.000 1.387 61 I HN 0.333 nan 8.210 nan 0.000 0.553 62 V N 6.270 126.184 119.914 -0.001 0.000 2.376 62 V HA 0.578 5.319 4.120 1.034 0.000 0.287 62 V C 0.586 176.687 176.094 0.012 0.000 1.015 62 V CA -0.708 61.591 62.300 -0.002 0.000 0.834 62 V CB 1.256 33.074 31.823 -0.007 0.000 1.001 62 V HN 0.978 nan 8.190 nan 0.000 0.428 63 A N 5.703 128.536 122.820 0.022 0.000 2.309 63 A HA 0.733 5.674 4.320 1.034 0.000 0.290 63 A C -0.593 177.109 177.584 0.196 0.000 1.206 63 A CA -0.232 51.861 52.037 0.093 0.000 0.850 63 A CB 0.430 19.410 19.000 -0.034 0.000 1.118 63 A HN 0.915 nan 8.150 nan 0.000 0.523 64 L N 4.350 125.677 121.223 0.173 0.000 2.294 64 L HA 0.454 5.415 4.340 1.034 0.000 0.283 64 L C -0.307 176.479 176.870 -0.141 0.000 1.015 64 L CA -0.500 54.316 54.840 -0.040 0.000 0.831 64 L CB 0.636 42.681 42.059 -0.023 0.000 1.217 64 L HN 0.789 nan 8.230 nan 0.000 0.420 65 C N 4.933 123.776 119.300 -0.762 0.000 2.536 65 C HA 0.526 5.606 4.460 1.034 0.000 0.396 65 C C 0.311 175.113 174.990 -0.312 0.000 1.279 65 C CA -0.488 57.939 59.018 -0.986 0.000 2.148 65 C CB 0.801 27.453 27.740 -1.812 0.000 2.584 65 C HN 0.607 nan 8.230 nan 0.000 0.579 66 V N 8.171 128.015 119.914 -0.117 0.000 2.333 66 V HA 0.279 5.020 4.120 1.034 0.000 0.274 66 V C 0.484 176.605 176.094 0.046 0.000 1.028 66 V CA -0.129 62.173 62.300 0.003 0.000 0.851 66 V CB 0.659 32.510 31.823 0.046 0.000 1.000 66 V HN 0.760 nan 8.190 nan 0.000 0.456 67 L N 4.107 125.368 121.223 0.064 0.000 2.479 67 L HA 0.362 5.322 4.340 1.034 0.000 0.249 67 L C 1.531 178.430 176.870 0.049 0.000 1.178 67 L CA -0.045 54.838 54.840 0.071 0.000 0.811 67 L CB 0.537 42.629 42.059 0.055 0.000 1.187 67 L HN 0.718 nan 8.230 nan 0.000 0.480 68 K N 0.376 120.790 120.400 0.024 0.000 8.153 68 K HA -0.341 4.600 4.320 1.034 0.000 0.389 68 K C 1.252 177.927 176.600 0.125 0.000 0.556 68 K CA 1.766 58.068 56.287 0.024 0.000 1.356 68 K CB -1.703 30.800 32.500 0.005 0.000 0.798 68 K HN 0.991 nan 8.250 nan 0.000 1.027 69 G N -0.272 108.599 108.800 0.118 0.000 2.491 69 G HA2 -0.224 4.356 3.960 1.034 0.000 0.218 69 G HA3 -0.224 4.356 3.960 1.034 0.000 0.218 69 G C 1.335 176.349 174.900 0.191 0.000 1.180 69 G CA 1.733 46.926 45.100 0.154 0.000 0.774 69 G HN 0.616 nan 8.290 nan 0.000 0.562 70 G N 0.095 108.989 108.800 0.156 0.000 2.776 70 G HA2 0.036 4.617 3.960 1.034 0.000 0.209 70 G HA3 0.036 4.617 3.960 1.034 0.000 0.209 70 G C 1.384 176.369 174.900 0.142 0.000 1.145 70 G CA 0.863 46.045 45.100 0.137 0.000 0.791 70 G HN 0.680 nan 8.290 nan 0.000 0.530 71 Y N 0.269 120.623 120.300 0.089 0.000 2.256 71 Y HA -0.019 5.150 4.550 1.032 0.000 0.288 71 Y C 2.361 178.354 175.900 0.155 0.000 1.155 71 Y CA 1.208 59.382 58.100 0.123 0.000 1.203 71 Y CB -0.316 38.189 38.460 0.074 0.000 0.980 71 Y HN 0.023 nan 8.280 nan 0.000 0.530 72 K N 0.385 120.283 120.400 -0.838 0.000 1.985 72 K HA -0.179 4.762 4.320 1.034 0.000 0.210 72 K C 2.094 178.619 176.600 -0.125 0.000 1.047 72 K CA 1.793 57.701 56.287 -0.633 0.000 0.932 72 K CB -0.898 31.071 32.500 -0.885 0.000 0.716 72 K HN 0.451 nan 8.250 nan 0.000 0.439 73 F N 1.010 120.857 119.950 -0.171 0.000 2.146 73 F HA -0.176 4.972 4.527 1.034 0.000 0.298 73 F C 2.152 178.045 175.800 0.155 0.000 1.096 73 F CA 0.938 58.992 58.000 0.091 0.000 1.275 73 F CB -0.801 38.292 39.000 0.156 0.000 1.008 73 F HN 0.024 nan 8.300 nan 0.000 0.480 74 F N 0.989 120.865 119.950 -0.123 0.000 2.065 74 F HA -0.224 4.924 4.527 1.034 0.000 0.298 74 F C 2.428 178.151 175.800 -0.128 0.000 1.112 74 F CA 2.215 60.103 58.000 -0.187 0.000 1.212 74 F CB -0.988 37.993 39.000 -0.032 0.000 0.975 74 F HN 0.025 nan 8.300 nan 0.000 0.476 75 A N -0.355 122.552 122.820 0.145 0.000 1.902 75 A HA -0.205 4.735 4.320 1.034 0.000 0.217 75 A C 2.003 179.576 177.584 -0.018 0.000 1.181 75 A CA 2.069 54.159 52.037 0.089 0.000 0.623 75 A CB -0.953 18.147 19.000 0.166 0.000 0.818 75 A HN 0.463 nan 8.150 nan 0.000 0.443 76 D N -0.604 119.813 120.400 0.027 0.000 2.103 76 D HA -0.086 5.174 4.640 1.034 0.000 0.199 76 D C 1.896 178.225 176.300 0.047 0.000 0.978 76 D CA 1.157 55.212 54.000 0.093 0.000 0.829 76 D CB -0.430 40.560 40.800 0.317 0.000 0.981 76 D HN 0.324 nan 8.370 nan 0.000 0.464 77 L N 0.846 121.970 121.223 -0.165 0.000 2.042 77 L HA -0.140 4.821 4.340 1.034 0.000 0.210 77 L C 2.083 178.813 176.870 -0.233 0.000 1.076 77 L CA 1.394 56.073 54.840 -0.268 0.000 0.749 77 L CB -0.454 41.191 42.059 -0.691 0.000 0.893 77 L HN 0.030 nan 8.230 nan 0.000 0.432 78 L N -0.834 120.174 121.223 -0.360 0.000 2.141 78 L HA -0.182 4.778 4.340 1.034 0.000 0.209 78 L C 2.159 178.924 176.870 -0.175 0.000 1.094 78 L CA 1.568 56.212 54.840 -0.327 0.000 0.763 78 L CB -1.156 40.632 42.059 -0.451 0.000 0.908 78 L HN 0.335 nan 8.230 nan 0.000 0.437 79 D N -0.819 119.492 120.400 -0.148 0.000 2.117 79 D HA -0.217 5.043 4.640 1.034 0.000 0.197 79 D C 2.051 178.241 176.300 -0.184 0.000 0.987 79 D CA 1.308 55.208 54.000 -0.167 0.000 0.829 79 D CB -0.141 40.529 40.800 -0.217 0.000 0.961 79 D HN 0.235 nan 8.370 nan 0.000 0.460 80 Y N 0.341 120.588 120.300 -0.089 0.000 2.242 80 Y HA -0.018 5.151 4.550 1.033 0.000 0.291 80 Y C 2.281 178.123 175.900 -0.097 0.000 1.137 80 Y CA 0.502 58.553 58.100 -0.081 0.000 1.181 80 Y CB -0.274 38.138 38.460 -0.080 0.000 0.989 80 Y HN 0.002 nan 8.280 nan 0.000 0.527 81 I N -0.194 120.383 120.570 0.010 0.000 2.202 81 I HA -0.311 4.479 4.170 1.034 0.000 0.242 81 I C 2.209 178.297 176.117 -0.049 0.000 1.091 81 I CA 1.364 62.633 61.300 -0.051 0.000 1.368 81 I CB -0.303 37.625 38.000 -0.120 0.000 1.058 81 I HN 0.089 nan 8.210 nan 0.000 0.410 82 K N 0.768 121.129 120.400 -0.064 0.000 2.089 82 K HA -0.244 4.697 4.320 1.034 0.000 0.210 82 K C 2.178 178.755 176.600 -0.038 0.000 1.048 82 K CA 1.758 58.013 56.287 -0.053 0.000 0.926 82 K CB -0.345 32.118 32.500 -0.062 0.000 0.714 82 K HN 0.361 nan 8.250 nan 0.000 0.448 83 A N 1.100 123.899 122.820 -0.034 0.000 1.933 83 A HA -0.129 4.811 4.320 1.034 0.000 0.218 83 A C 2.092 179.676 177.584 0.000 0.000 1.175 83 A CA 1.230 53.257 52.037 -0.017 0.000 0.628 83 A CB -0.530 18.466 19.000 -0.008 0.000 0.814 83 A HN 0.179 nan 8.150 nan 0.000 0.444 84 L N -0.361 120.865 121.223 0.005 0.000 2.093 84 L HA -0.157 4.803 4.340 1.034 0.000 0.208 84 L C 1.769 178.630 176.870 -0.015 0.000 1.085 84 L CA 1.047 55.885 54.840 -0.004 0.000 0.755 84 L CB -0.522 41.529 42.059 -0.014 0.000 0.904 84 L HN 0.344 nan 8.230 nan 0.000 0.435 85 N N 0.049 118.736 118.700 -0.022 0.000 2.512 85 N HA -0.085 5.276 4.740 1.034 0.000 0.183 85 N C 1.670 177.169 175.510 -0.017 0.000 1.073 85 N CA 0.564 53.600 53.050 -0.023 0.000 0.911 85 N CB -0.143 38.326 38.487 -0.029 0.000 0.964 85 N HN 0.283 nan 8.380 nan 0.000 0.447 86 R N 0.317 120.808 120.500 -0.015 0.000 2.120 86 R HA 0.010 4.970 4.340 1.034 0.000 0.234 86 R C 0.632 176.926 176.300 -0.009 0.000 1.123 86 R CA 1.078 57.171 56.100 -0.012 0.000 0.975 86 R CB -0.261 30.033 30.300 -0.011 0.000 0.866 86 R HN 0.369 nan 8.270 nan 0.000 0.446 87 N N 0.332 119.027 118.700 -0.008 0.000 2.336 87 N HA -0.043 5.318 4.740 1.034 0.000 0.189 87 N C -0.036 175.470 175.510 -0.007 0.000 1.113 87 N CA 0.099 53.145 53.050 -0.007 0.000 0.858 87 N CB 0.426 38.910 38.487 -0.005 0.000 0.970 87 N HN 0.112 nan 8.380 nan 0.000 0.471 88 S N 0.104 115.798 115.700 -0.009 0.000 2.568 88 S HA 0.030 5.120 4.470 1.034 0.000 0.282 88 S C 0.337 174.933 174.600 -0.007 0.000 1.338 88 S CA -0.358 57.837 58.200 -0.009 0.000 1.045 88 S CB 0.885 64.079 63.200 -0.011 0.000 0.873 88 S HN 0.104 nan 8.310 nan 0.000 0.516 89 D N 0.780 121.177 120.400 -0.006 0.000 2.277 89 D HA 0.067 5.327 4.640 1.034 0.000 0.208 89 D C 0.492 176.790 176.300 -0.004 0.000 0.962 89 D CA 0.797 54.794 54.000 -0.004 0.000 0.865 89 D CB 0.091 40.888 40.800 -0.004 0.000 0.939 89 D HN 0.469 nan 8.370 nan 0.000 0.510 90 R N 0.663 121.160 120.500 -0.005 0.000 2.534 90 R HA 0.437 5.397 4.340 1.034 0.000 0.301 90 R C -0.581 175.716 176.300 -0.006 0.000 0.961 90 R CA -0.593 55.504 56.100 -0.004 0.000 0.871 90 R CB 1.910 32.208 30.300 -0.004 0.000 1.170 90 R HN 0.004 nan 8.270 nan 0.000 0.446 91 S N 3.512 119.209 115.700 -0.005 0.000 2.537 91 S HA 0.195 5.285 4.470 1.034 0.000 0.286 91 S C 0.798 175.394 174.600 -0.007 0.000 1.299 91 S CA -0.623 57.574 58.200 -0.006 0.000 1.067 91 S CB 0.127 63.324 63.200 -0.005 0.000 0.864 91 S HN 0.562 nan 8.310 nan 0.000 0.494 92 I N -0.213 120.351 120.570 -0.010 0.000 2.339 92 I HA 0.496 5.286 4.170 1.034 0.000 0.290 92 I C -2.727 173.383 176.117 -0.011 0.000 0.994 92 I CA -2.622 58.672 61.300 -0.011 0.000 1.191 92 I CB 0.427 38.419 38.000 -0.015 0.000 1.343 92 I HN 0.307 nan 8.210 nan 0.000 0.458 93 P HA 0.456 nan 4.420 nan 0.000 0.271 93 P C -0.301 176.993 177.300 -0.010 0.000 1.216 93 P CA -0.052 63.044 63.100 -0.006 0.000 0.776 93 P CB 1.022 32.721 31.700 -0.002 0.000 0.881 94 M N 0.667 120.262 119.600 -0.009 0.000 2.324 94 M HA 0.548 5.649 4.480 1.034 0.000 0.288 94 M C -0.451 175.846 176.300 -0.005 0.000 1.097 94 M CA -0.418 54.873 55.300 -0.015 0.000 0.928 94 M CB 1.399 33.981 32.600 -0.030 0.000 1.648 94 M HN 0.247 nan 8.290 nan 0.000 0.460 95 T N 2.541 117.092 114.554 -0.005 0.000 2.786 95 T HA 0.691 5.662 4.350 1.034 0.000 0.283 95 T C -0.280 174.419 174.700 -0.002 0.000 0.992 95 T CA -0.494 61.608 62.100 0.003 0.000 0.954 95 T CB 1.079 69.947 68.868 -0.001 0.000 0.934 95 T HN 0.837 nan 8.240 nan 0.000 0.440 96 V N 4.243 124.163 119.914 0.009 0.000 2.546 96 V HA 0.395 5.135 4.120 1.034 0.000 0.284 96 V C 0.205 176.165 176.094 -0.224 0.000 1.050 96 V CA -0.467 61.808 62.300 -0.042 0.000 0.981 96 V CB 1.305 33.153 31.823 0.042 0.000 0.990 96 V HN 0.805 nan 8.190 nan 0.000 0.474 97 D N 1.983 122.122 120.400 -0.436 0.000 2.497 97 D HA 0.670 5.930 4.640 1.034 0.000 0.243 97 D C -1.280 174.465 176.300 -0.925 0.000 1.039 97 D CA -0.214 53.517 54.000 -0.448 0.000 1.052 97 D CB 2.283 42.969 40.800 -0.190 0.000 1.344 97 D HN 0.330 nan 8.370 nan 0.000 0.553 98 F N 0.821 120.708 119.950 -0.105 0.000 2.607 98 F HA 0.386 5.529 4.527 1.028 0.000 0.322 98 F C -0.150 175.597 175.800 -0.088 0.000 1.176 98 F CA -0.917 57.004 58.000 -0.132 0.000 0.977 98 F CB 1.235 40.161 39.000 -0.123 0.000 1.242 98 F HN 0.054 nan 8.300 nan 0.000 0.465 99 I N 0.774 121.386 120.570 0.071 0.000 2.441 99 I HA 0.635 5.426 4.170 1.034 0.000 0.295 99 I C -0.299 175.856 176.117 0.063 0.000 0.994 99 I CA -0.965 60.370 61.300 0.059 0.000 1.144 99 I CB 1.925 39.947 38.000 0.037 0.000 1.314 99 I HN 0.618 nan 8.210 nan 0.000 0.445 100 R N 4.853 125.384 120.500 0.052 0.000 2.459 100 R HA 0.761 5.721 4.340 1.034 0.000 0.281 100 R C -1.444 174.883 176.300 0.045 0.000 1.050 100 R CA -0.526 55.598 56.100 0.040 0.000 1.055 100 R CB 1.299 31.614 30.300 0.025 0.000 1.045 100 R HN 0.793 nan 8.270 nan 0.000 0.495 101 L N 2.947 124.196 121.223 0.042 0.000 2.588 101 L HA 0.419 5.379 4.340 1.034 0.000 0.263 101 L C -1.599 175.292 176.870 0.034 0.000 0.935 101 L CA -0.438 54.431 54.840 0.048 0.000 0.891 101 L CB 1.628 43.716 42.059 0.049 0.000 1.318 101 L HN 0.615 nan 8.230 nan 0.000 0.409 102 K N 2.335 122.761 120.400 0.044 0.000 2.371 102 K HA 0.743 5.683 4.320 1.034 0.000 0.251 102 K C -1.217 175.383 176.600 0.001 0.000 0.934 102 K CA -0.551 55.728 56.287 -0.013 0.000 0.798 102 K CB 2.170 34.651 32.500 -0.031 0.000 1.204 102 K HN 0.602 nan 8.250 nan 0.000 0.427 103 S N 1.495 117.126 115.700 -0.114 0.000 2.578 103 S HA 0.545 5.635 4.470 1.034 0.000 0.301 103 S C -1.566 172.906 174.600 -0.215 0.000 1.091 103 S CA -0.560 57.620 58.200 -0.034 0.000 1.032 103 S CB 0.646 63.849 63.200 0.005 0.000 1.064 103 S HN 0.393 nan 8.310 nan 0.000 0.508 104 Y N -0.460 119.858 120.300 0.030 0.000 2.391 104 Y HA 0.473 5.642 4.550 1.032 0.000 0.341 104 Y C 0.891 176.809 175.900 0.030 0.000 0.965 104 Y CA -1.315 56.801 58.100 0.027 0.000 1.067 104 Y CB 0.142 38.614 38.460 0.020 0.000 1.199 104 Y HN 0.968 nan 8.280 nan 0.000 0.450 105 C N 4.951 124.347 119.300 0.160 0.000 2.334 105 C HA 0.036 5.117 4.460 1.034 0.000 0.395 105 C C 1.050 176.110 174.990 0.116 0.000 1.507 105 C CA -0.146 58.940 59.018 0.114 0.000 1.494 105 C CB -1.143 26.648 27.740 0.087 0.000 2.509 105 C HN 0.830 nan 8.230 nan 0.000 0.599 112 D N 0.417 120.841 120.400 0.040 0.000 2.264 112 D HA 0.603 5.863 4.640 1.034 0.000 0.249 112 D C 0.277 176.613 176.300 0.059 0.000 1.070 112 D CA -0.281 53.751 54.000 0.053 0.000 0.912 112 D CB 1.069 41.899 40.800 0.051 0.000 1.193 112 D HN 0.322 nan 8.370 nan 0.000 0.427 113 I N 3.385 124.006 120.570 0.086 0.000 2.382 113 I HA 0.316 5.106 4.170 1.034 0.000 0.286 113 I C -0.084 176.117 176.117 0.141 0.000 1.002 113 I CA -0.801 60.561 61.300 0.104 0.000 1.135 113 I CB 1.237 39.310 38.000 0.121 0.000 1.288 113 I HN 0.054 nan 8.210 nan 0.000 0.448 114 K N 5.896 126.363 120.400 0.111 0.000 2.345 114 K HA 0.599 5.540 4.320 1.034 0.000 0.255 114 K C -1.154 175.515 176.600 0.115 0.000 0.934 114 K CA -0.747 55.609 56.287 0.115 0.000 0.801 114 K CB 3.130 35.677 32.500 0.079 0.000 1.137 114 K HN 0.264 nan 8.250 nan 0.000 0.424 115 V N 5.010 125.012 119.914 0.147 0.000 2.350 115 V HA 0.256 4.996 4.120 1.034 0.000 0.285 115 V C 0.375 176.527 176.094 0.095 0.000 1.014 115 V CA -1.002 61.373 62.300 0.124 0.000 0.831 115 V CB 0.649 32.582 31.823 0.182 0.000 1.000 115 V HN 0.703 nan 8.190 nan 0.000 0.433 119 D N 0.396 120.821 120.400 0.042 0.000 10.847 119 D HA -0.077 5.184 4.640 1.034 0.000 0.350 119 D C -0.300 176.001 176.300 0.001 0.000 3.129 119 D CA 1.296 55.315 54.000 0.032 0.000 2.659 119 D CB -0.915 39.902 40.800 0.027 0.000 1.194 119 D HN 1.026 nan 8.370 nan 0.000 0.939 120 D N -0.073 120.320 120.400 -0.011 0.000 3.205 120 D HA -0.183 5.078 4.640 1.034 0.000 0.227 120 D C -0.345 175.877 176.300 -0.129 0.000 1.171 120 D CA 0.700 54.671 54.000 -0.049 0.000 0.929 120 D CB -0.879 39.910 40.800 -0.018 0.000 0.900 120 D HN 0.473 nan 8.370 nan 0.000 0.404 121 L N 0.941 121.980 121.223 -0.307 0.000 2.999 121 L HA 0.403 5.364 4.340 1.034 0.000 0.263 121 L C 2.079 178.552 176.870 -0.663 0.000 1.320 121 L CA 0.261 54.802 54.840 -0.499 0.000 0.913 121 L CB 0.234 41.895 42.059 -0.663 0.000 1.296 121 L HN 0.361 nan 8.230 nan 0.000 0.546 122 S N -0.211 115.304 115.700 -0.307 0.000 2.406 122 S HA -0.079 5.012 4.470 1.034 0.000 0.228 122 S C 1.499 176.034 174.600 -0.108 0.000 1.020 122 S CA 1.309 59.414 58.200 -0.157 0.000 0.965 122 S CB -0.178 62.992 63.200 -0.050 0.000 0.798 122 S HN 0.374 nan 8.310 nan 0.000 0.488 123 T N 2.289 116.779 114.554 -0.106 0.000 4.029 123 T HA 0.493 5.463 4.350 1.034 0.000 0.226 123 T C 0.610 175.274 174.700 -0.060 0.000 0.838 123 T CA 0.139 62.204 62.100 -0.059 0.000 0.907 123 T CB -0.433 68.410 68.868 -0.042 0.000 1.296 123 T HN 0.429 nan 8.240 nan 0.000 0.711 124 L N -0.841 120.351 121.223 -0.052 0.000 3.066 124 L HA 0.157 5.117 4.340 1.034 0.000 0.272 124 L C 0.843 177.736 176.870 0.038 0.000 1.101 124 L CA -0.162 54.670 54.840 -0.013 0.000 1.022 124 L CB -0.101 41.941 42.059 -0.028 0.000 1.600 124 L HN 0.117 nan 8.230 nan 0.000 0.559 125 T N 1.941 116.528 114.554 0.055 0.000 2.750 125 T HA 0.150 5.121 4.350 1.034 0.000 0.277 125 T C 1.240 175.967 174.700 0.045 0.000 0.996 125 T CA 1.229 63.371 62.100 0.070 0.000 1.195 125 T CB 0.226 69.135 68.868 0.069 0.000 0.963 125 T HN 0.606 nan 8.240 nan 0.000 0.516 126 G N 3.058 111.885 108.800 0.045 0.000 2.203 126 G HA2 -0.261 4.320 3.960 1.034 0.000 0.263 126 G HA3 -0.261 4.320 3.960 1.034 0.000 0.263 126 G C 0.172 175.089 174.900 0.027 0.000 1.012 126 G CA 0.204 45.324 45.100 0.033 0.000 0.749 126 G HN 0.651 nan 8.290 nan 0.000 0.512 127 K N -0.278 120.140 120.400 0.029 0.000 2.185 127 K HA 0.396 5.336 4.320 1.034 0.000 0.240 127 K C -0.287 176.329 176.600 0.026 0.000 0.983 127 K CA -1.119 55.181 56.287 0.022 0.000 0.873 127 K CB 0.730 33.239 32.500 0.015 0.000 1.118 127 K HN 0.048 nan 8.250 nan 0.000 0.441 128 N N 1.118 119.832 118.700 0.023 0.000 2.415 128 N HA 0.141 5.501 4.740 1.034 0.000 0.246 128 N C -0.768 174.762 175.510 0.033 0.000 1.078 128 N CA -0.186 52.882 53.050 0.030 0.000 0.942 128 N CB 0.847 39.351 38.487 0.027 0.000 1.140 128 N HN 0.179 nan 8.380 nan 0.000 0.501 129 V N 3.091 123.031 119.914 0.043 0.000 2.398 129 V HA 0.324 5.065 4.120 1.034 0.000 0.286 129 V C -0.142 175.994 176.094 0.070 0.000 1.026 129 V CA -0.875 61.453 62.300 0.046 0.000 0.868 129 V CB 1.699 33.548 31.823 0.043 0.000 0.982 129 V HN 0.424 nan 8.190 nan 0.000 0.443 130 L N 7.127 128.395 121.223 0.075 0.000 2.287 130 L HA 0.579 5.539 4.340 1.034 0.000 0.287 130 L C -0.356 176.587 176.870 0.121 0.000 1.022 130 L CA 0.086 54.993 54.840 0.112 0.000 0.814 130 L CB 1.137 43.246 42.059 0.083 0.000 1.217 130 L HN 0.441 nan 8.230 nan 0.000 0.420 131 I N 6.401 127.052 120.570 0.135 0.000 2.352 131 I HA 0.233 5.024 4.170 1.034 0.000 0.290 131 I C -0.350 175.878 176.117 0.184 0.000 1.036 131 I CA -0.517 60.863 61.300 0.134 0.000 1.336 131 I CB 1.267 39.332 38.000 0.108 0.000 1.407 131 I HN 0.283 nan 8.210 nan 0.000 0.497 132 V N 7.221 127.265 119.914 0.217 0.000 2.370 132 V HA 0.343 5.083 4.120 1.034 0.000 0.279 132 V C 0.220 176.480 176.094 0.278 0.000 1.029 132 V CA -0.532 61.940 62.300 0.286 0.000 0.870 132 V CB 1.473 33.523 31.823 0.377 0.000 0.984 132 V HN 0.742 nan 8.190 nan 0.000 0.451 133 E N 2.408 122.795 120.200 0.311 0.000 2.339 133 E HA 0.410 5.380 4.350 1.034 0.000 0.262 133 E C -0.357 176.404 176.600 0.268 0.000 0.934 133 E CA -0.778 55.764 56.400 0.238 0.000 0.802 133 E CB 2.161 31.952 29.700 0.152 0.000 1.275 133 E HN 0.583 nan 8.360 nan 0.000 0.427 134 D N 0.098 120.584 120.400 0.144 0.000 2.369 134 D HA 0.181 5.442 4.640 1.034 0.000 0.231 134 D C 0.305 176.586 176.300 -0.031 0.000 0.967 134 D CA 0.730 54.758 54.000 0.048 0.000 0.905 134 D CB 1.125 41.952 40.800 0.045 0.000 1.044 134 D HN 0.224 nan 8.370 nan 0.000 0.487 135 I N 0.347 120.915 120.570 -0.002 0.000 2.752 135 I HA 0.300 5.091 4.170 1.034 0.000 0.295 135 I C -1.757 174.361 176.117 0.001 0.000 1.219 135 I CA -0.706 60.581 61.300 -0.021 0.000 1.030 135 I CB 2.596 40.563 38.000 -0.055 0.000 1.259 135 I HN -0.277 nan 8.210 nan 0.000 0.423 136 I N 6.841 127.412 120.570 0.002 0.000 2.389 136 I HA 0.321 5.112 4.170 1.034 0.000 0.288 136 I C -0.326 175.794 176.117 0.004 0.000 0.999 136 I CA -0.168 61.139 61.300 0.011 0.000 1.129 136 I CB 1.609 39.620 38.000 0.018 0.000 1.288 136 I HN 0.629 nan 8.210 nan 0.000 0.444 137 D N 2.589 122.994 120.400 0.008 0.000 3.061 137 D HA -0.053 5.207 4.640 1.034 0.000 0.243 137 D C 1.861 178.173 176.300 0.020 0.000 1.572 137 D CA 1.280 55.286 54.000 0.011 0.000 1.269 137 D CB 0.083 40.889 40.800 0.010 0.000 1.023 137 D HN 0.482 nan 8.370 nan 0.000 0.280 138 T N -2.306 112.265 114.554 0.027 0.000 2.951 138 T HA 0.220 5.191 4.350 1.034 0.000 0.268 138 T C 1.649 176.364 174.700 0.025 0.000 1.073 138 T CA 1.651 63.769 62.100 0.029 0.000 1.134 138 T CB -0.210 68.680 68.868 0.036 0.000 0.884 138 T HN 0.557 nan 8.240 nan 0.000 0.479 139 G N 0.990 109.805 108.800 0.025 0.000 2.157 139 G HA2 -0.286 4.294 3.960 1.034 0.000 0.248 139 G HA3 -0.286 4.294 3.960 1.034 0.000 0.248 139 G C 0.738 175.655 174.900 0.028 0.000 0.979 139 G CA 0.595 45.710 45.100 0.024 0.000 0.650 139 G HN 0.589 nan 8.290 nan 0.000 0.529 140 K N -0.303 120.117 120.400 0.032 0.000 2.062 140 K HA 0.042 4.983 4.320 1.034 0.000 0.205 140 K C 2.728 179.352 176.600 0.040 0.000 1.051 140 K CA 1.753 58.061 56.287 0.036 0.000 0.941 140 K CB -0.232 32.292 32.500 0.040 0.000 0.719 140 K HN 0.366 nan 8.250 nan 0.000 0.440 141 T N 1.485 116.064 114.554 0.042 0.000 2.684 141 T HA -0.230 4.741 4.350 1.034 0.000 0.267 141 T C 1.710 176.439 174.700 0.047 0.000 1.036 141 T CA 1.739 63.867 62.100 0.046 0.000 1.148 141 T CB -0.179 68.716 68.868 0.046 0.000 0.863 141 T HN 0.293 nan 8.240 nan 0.000 0.436 142 M N 0.938 120.565 119.600 0.045 0.000 2.080 142 M HA -0.191 4.910 4.480 1.034 0.000 0.260 142 M C 2.535 178.858 176.300 0.039 0.000 1.068 142 M CA 1.808 57.135 55.300 0.045 0.000 1.109 142 M CB -0.257 32.366 32.600 0.038 0.000 1.342 142 M HN 0.234 nan 8.290 nan 0.000 0.405 143 Q N -0.707 119.113 119.800 0.033 0.000 2.124 143 Q HA -0.154 4.806 4.340 1.034 0.000 0.202 143 Q C 1.501 177.522 176.000 0.034 0.000 0.977 143 Q CA 2.192 58.013 55.803 0.029 0.000 0.850 143 Q CB -0.059 28.694 28.738 0.026 0.000 0.901 143 Q HN 0.571 nan 8.270 nan 0.000 0.429 144 T N 1.415 115.993 114.554 0.039 0.000 2.701 144 T HA -0.082 4.889 4.350 1.034 0.000 0.263 144 T C 1.835 176.565 174.700 0.050 0.000 1.040 144 T CA 1.235 63.361 62.100 0.044 0.000 1.147 144 T CB -0.233 68.664 68.868 0.048 0.000 0.865 144 T HN 0.243 nan 8.240 nan 0.000 0.426 145 L N 0.428 121.683 121.223 0.053 0.000 2.043 145 L HA -0.128 4.832 4.340 1.034 0.000 0.212 145 L C 2.366 179.271 176.870 0.058 0.000 1.075 145 L CA 0.691 55.565 54.840 0.058 0.000 0.752 145 L CB -0.708 41.386 42.059 0.059 0.000 0.891 145 L HN 0.198 nan 8.230 nan 0.000 0.432 146 L N 0.202 121.455 121.223 0.049 0.000 1.924 146 L HA -0.256 4.704 4.340 1.034 0.000 0.222 146 L C 2.913 179.810 176.870 0.045 0.000 1.081 146 L CA 2.422 57.288 54.840 0.044 0.000 0.780 146 L CB -1.418 40.660 42.059 0.032 0.000 0.891 146 L HN 0.417 nan 8.230 nan 0.000 0.434 147 S N -1.050 114.671 115.700 0.036 0.000 2.462 147 S HA -0.209 4.882 4.470 1.034 0.000 0.243 147 S C 1.907 176.529 174.600 0.037 0.000 1.003 147 S CA 1.304 59.521 58.200 0.029 0.000 0.970 147 S CB -0.825 62.387 63.200 0.020 0.000 0.762 147 S HN 0.325 nan 8.310 nan 0.000 0.510 148 L N 1.489 122.748 121.223 0.060 0.000 2.044 148 L HA 0.140 5.100 4.340 1.034 0.000 0.205 148 L C 2.425 179.388 176.870 0.154 0.000 1.075 148 L CA 1.385 56.281 54.840 0.094 0.000 0.747 148 L CB -0.557 41.562 42.059 0.101 0.000 0.903 148 L HN 0.210 nan 8.230 nan 0.000 0.435 149 V N -0.609 119.386 119.914 0.136 0.000 2.548 149 V HA -0.148 4.592 4.120 1.034 0.000 0.249 149 V C 2.686 178.863 176.094 0.139 0.000 1.055 149 V CA 1.226 63.626 62.300 0.165 0.000 1.065 149 V CB -0.681 31.204 31.823 0.103 0.000 0.681 149 V HN 0.352 nan 8.190 nan 0.000 0.462 150 R N 0.285 120.832 120.500 0.079 0.000 2.170 150 R HA -0.187 4.774 4.340 1.034 0.000 0.242 150 R C 2.277 178.586 176.300 0.015 0.000 1.145 150 R CA 1.330 57.456 56.100 0.044 0.000 0.984 150 R CB -0.603 29.712 30.300 0.024 0.000 0.869 150 R HN 0.635 nan 8.270 nan 0.000 0.455 151 Q N -1.195 118.598 119.800 -0.013 0.000 2.291 151 Q HA -0.140 4.820 4.340 1.034 0.000 0.205 151 Q C 0.277 176.118 176.000 -0.266 0.000 0.970 151 Q CA 1.171 56.879 55.803 -0.157 0.000 0.876 151 Q CB 0.188 28.782 28.738 -0.239 0.000 0.935 151 Q HN 0.427 nan 8.270 nan 0.000 0.455 152 Y N -0.268 120.040 120.300 0.013 0.000 2.625 152 Y HA 0.212 4.770 4.550 0.014 0.000 0.285 152 Y C 0.663 176.571 175.900 0.013 0.000 1.168 152 Y CA 0.424 58.532 58.100 0.013 0.000 1.250 152 Y CB -0.297 38.172 38.460 0.015 0.000 1.130 152 Y HN 0.249 nan 8.280 nan 0.000 0.526 153 N N 0.570 119.328 118.700 0.096 0.000 2.714 153 N HA -0.158 5.202 4.740 1.034 0.000 0.253 153 N C -2.834 172.720 175.510 0.073 0.000 1.024 153 N CA 0.468 53.557 53.050 0.065 0.000 0.726 153 N CB -2.209 36.306 38.487 0.047 0.000 0.908 153 N HN 0.164 nan 8.380 nan 0.000 0.542 154 P HA 0.197 nan 4.420 nan 0.000 0.276 154 P C 0.661 177.987 177.300 0.043 0.000 1.261 154 P CA -0.202 62.935 63.100 0.060 0.000 0.800 154 P CB 1.030 32.768 31.700 0.063 0.000 1.066 155 K N -0.129 120.293 120.400 0.036 0.000 2.076 155 K HA 0.094 5.034 4.320 1.034 0.000 0.204 155 K C 1.000 177.617 176.600 0.029 0.000 1.051 155 K CA 0.937 57.242 56.287 0.029 0.000 0.949 155 K CB 0.160 32.676 32.500 0.025 0.000 0.726 155 K HN 0.440 nan 8.250 nan 0.000 0.443 156 M N 0.466 120.087 119.600 0.034 0.000 2.531 156 M HA 0.322 5.423 4.480 1.034 0.000 0.286 156 M C -2.048 174.278 176.300 0.043 0.000 1.232 156 M CA -0.758 54.564 55.300 0.036 0.000 0.877 156 M CB 2.473 35.097 32.600 0.039 0.000 1.726 156 M HN -0.184 nan 8.290 nan 0.000 0.463 157 V N 3.848 123.787 119.914 0.041 0.000 2.612 157 V HA 0.605 5.346 4.120 1.034 0.000 0.301 157 V C -1.512 174.607 176.094 0.041 0.000 1.059 157 V CA -0.395 61.933 62.300 0.047 0.000 0.886 157 V CB 2.278 34.126 31.823 0.042 0.000 1.007 157 V HN 0.943 nan 8.190 nan 0.000 0.426 158 K N 3.498 123.942 120.400 0.073 0.000 2.340 158 K HA 0.831 5.772 4.320 1.034 0.000 0.244 158 K C -1.249 175.403 176.600 0.087 0.000 0.973 158 K CA -0.498 55.820 56.287 0.053 0.000 0.828 158 K CB 2.442 35.039 32.500 0.162 0.000 1.226 158 K HN 0.436 nan 8.250 nan 0.000 0.437 159 V N 1.326 121.252 119.914 0.019 0.000 2.459 159 V HA 0.777 5.518 4.120 1.034 0.000 0.295 159 V C -0.715 175.493 176.094 0.189 0.000 1.029 159 V CA -1.048 61.308 62.300 0.093 0.000 0.874 159 V CB 1.483 33.331 31.823 0.043 0.000 0.985 159 V HN 0.824 nan 8.190 nan 0.000 0.438 160 A N 3.240 126.256 122.820 0.327 0.000 2.342 160 A HA 0.883 5.823 4.320 1.034 0.000 0.323 160 A C -0.274 177.523 177.584 0.355 0.000 1.125 160 A CA -0.524 51.766 52.037 0.422 0.000 0.785 160 A CB 1.743 21.002 19.000 0.431 0.000 1.221 160 A HN 0.879 nan 8.150 nan 0.000 0.463 161 S N 1.875 117.760 115.700 0.308 0.000 2.619 161 S HA 0.387 5.477 4.470 1.034 0.000 0.280 161 S C 0.414 175.052 174.600 0.064 0.000 1.150 161 S CA -0.554 57.775 58.200 0.214 0.000 0.978 161 S CB 1.083 64.351 63.200 0.114 0.000 1.041 161 S HN 1.182 nan 8.310 nan 0.000 0.485 162 L N 4.807 125.860 121.223 -0.283 0.000 2.079 162 L HA 0.332 5.293 4.340 1.034 0.000 0.210 162 L C -0.440 176.373 176.870 -0.096 0.000 1.081 162 L CA 1.992 56.537 54.840 -0.492 0.000 0.752 162 L CB -0.208 41.288 42.059 -0.939 0.000 0.896 162 L HN 0.646 nan 8.230 nan 0.000 0.433 163 L N -0.984 120.200 121.223 -0.065 0.000 2.410 163 L HA 0.485 5.445 4.340 1.034 0.000 0.270 163 L C -1.005 175.869 176.870 0.007 0.000 0.983 163 L CA -0.465 54.376 54.840 0.001 0.000 0.822 163 L CB 1.861 43.903 42.059 -0.028 0.000 1.285 163 L HN -0.405 nan 8.230 nan 0.000 0.409 164 V N 3.740 123.665 119.914 0.019 0.000 2.444 164 V HA 0.451 5.192 4.120 1.034 0.000 0.294 164 V C 0.164 176.262 176.094 0.006 0.000 1.022 164 V CA -0.999 61.307 62.300 0.009 0.000 0.850 164 V CB 1.942 33.768 31.823 0.005 0.000 0.992 164 V HN 0.598 nan 8.190 nan 0.000 0.426 165 K N 3.021 123.423 120.400 0.002 0.000 2.185 165 K HA 0.426 5.367 4.320 1.034 0.000 0.271 165 K C 0.146 176.749 176.600 0.004 0.000 1.013 165 K CA -0.645 55.645 56.287 0.004 0.000 0.943 165 K CB 1.076 33.578 32.500 0.003 0.000 0.998 165 K HN 0.461 nan 8.250 nan 0.000 0.468 166 R N 2.334 122.836 120.500 0.003 0.000 2.870 166 R HA 0.112 5.072 4.340 1.034 0.000 0.254 166 R C -0.970 175.335 176.300 0.009 0.000 1.392 166 R CA 0.173 56.273 56.100 -0.000 0.000 1.322 166 R CB -0.053 30.241 30.300 -0.010 0.000 1.205 166 R HN 0.560 nan 8.270 nan 0.000 0.597 167 T N 1.969 116.529 114.554 0.011 0.000 2.883 167 T HA 0.403 5.374 4.350 1.034 0.000 0.296 167 T C -2.523 172.186 174.700 0.014 0.000 1.117 167 T CA -1.545 60.565 62.100 0.017 0.000 1.006 167 T CB 1.619 70.501 68.868 0.024 0.000 1.191 167 T HN 0.255 nan 8.240 nan 0.000 0.508 168 P HA 0.550 nan 4.420 nan 0.000 0.266 168 P C -0.321 176.989 177.300 0.017 0.000 1.215 168 P CA 0.032 63.142 63.100 0.016 0.000 0.763 168 P CB 0.068 31.779 31.700 0.019 0.000 0.806 169 R N 0.725 121.233 120.500 0.013 0.000 2.799 169 R HA 0.506 5.467 4.340 1.034 0.000 0.270 169 R C 1.010 177.317 176.300 0.011 0.000 1.010 169 R CA -0.472 55.636 56.100 0.013 0.000 0.916 169 R CB 0.177 nan 30.300 nan 0.000 1.228 169 R HN 0.301 nan 8.270 nan 0.000 0.469 170 S N 0.437 116.144 115.700 0.012 0.000 2.584 170 S HA 0.185 5.275 4.470 1.034 0.000 0.240 170 S C 1.455 176.058 174.600 0.006 0.000 0.975 170 S CA 1.020 59.226 58.200 0.010 0.000 0.949 170 S CB -1.290 61.917 63.200 0.012 0.000 0.761 170 S HN 2.148 nan 8.310 nan 0.000 0.536 171 V N 0.532 120.449 119.914 0.005 0.000 4.591 171 V HA -0.150 4.590 4.120 1.034 0.000 0.449 171 V C 1.058 177.152 176.094 0.000 0.000 0.685 171 V CA 0.956 63.256 62.300 0.000 0.000 1.751 171 V CB -1.517 30.304 31.823 -0.002 0.000 2.089 171 V HN 0.417 nan 8.190 nan 0.000 0.491 172 G N 1.687 110.488 108.800 0.000 0.000 2.826 172 G HA2 0.653 5.233 3.960 1.034 0.000 0.197 172 G HA3 0.653 5.233 3.960 1.034 0.000 0.197 172 G C 0.684 175.582 174.900 -0.004 0.000 1.072 172 G CA 1.644 46.745 45.100 0.000 0.000 0.733 172 G HN 2.519 nan 8.290 nan 0.000 0.674 173 Y N -0.383 119.913 120.300 -0.007 0.000 2.926 173 Y HA 0.671 5.841 4.550 1.034 0.000 0.258 173 Y C 0.938 176.823 175.900 -0.024 0.000 1.110 173 Y CA 0.492 58.585 58.100 -0.013 0.000 1.224 173 Y CB -1.024 37.432 38.460 -0.006 0.000 1.276 173 Y HN 0.651 nan 8.280 nan 0.000 0.595 174 K N 1.969 122.354 120.400 -0.025 0.000 2.390 174 K HA 0.034 4.975 4.320 1.034 0.000 0.243 174 K C -1.938 174.628 176.600 -0.057 0.000 1.048 174 K CA 0.653 56.919 56.287 -0.035 0.000 1.130 174 K CB -1.714 30.763 32.500 -0.039 0.000 0.719 174 K HN 0.801 nan 8.250 nan 0.000 0.467 175 P HA 0.191 nan 4.420 nan 0.000 0.269 175 P C -0.464 176.735 177.300 -0.169 0.000 1.215 175 P CA -0.055 62.999 63.100 -0.076 0.000 0.780 175 P CB 0.741 32.427 31.700 -0.023 0.000 0.898 176 D N -0.009 120.196 120.400 -0.325 0.000 2.183 176 D HA 0.048 5.309 4.640 1.034 0.000 0.205 176 D C -0.119 175.727 176.300 -0.756 0.000 0.962 176 D CA 1.384 54.988 54.000 -0.659 0.000 0.849 176 D CB -0.230 39.937 40.800 -1.055 0.000 0.978 176 D HN 0.325 nan 8.370 nan 0.000 0.488 177 F N 0.333 120.292 119.950 0.016 0.000 2.493 177 F HA 0.529 5.674 4.527 1.031 0.000 0.329 177 F C -0.463 175.350 175.800 0.022 0.000 1.126 177 F CA -1.291 56.717 58.000 0.013 0.000 0.937 177 F CB 1.590 40.606 39.000 0.027 0.000 1.146 177 F HN -0.394 nan 8.300 nan 0.000 0.442 178 V N 2.724 122.716 119.914 0.130 0.000 2.443 178 V HA 0.443 5.183 4.120 1.034 0.000 0.293 178 V C 0.725 176.798 176.094 -0.035 0.000 1.021 178 V CA -0.574 61.754 62.300 0.047 0.000 0.848 178 V CB 1.225 33.044 31.823 -0.005 0.000 0.998 178 V HN 0.993 nan 8.190 nan 0.000 0.424 179 G N 4.041 112.820 108.800 -0.035 0.000 2.524 179 G HA2 -0.041 4.539 3.960 1.034 0.000 0.215 179 G HA3 -0.041 4.539 3.960 1.034 0.000 0.215 179 G C 0.062 174.647 174.900 -0.524 0.000 1.239 179 G CA 1.159 46.140 45.100 -0.198 0.000 0.798 179 G HN 0.452 nan 8.290 nan 0.000 0.557 180 F N -0.797 119.106 119.950 -0.078 0.000 2.581 180 F HA 0.439 5.586 4.527 1.033 0.000 0.311 180 F C -0.364 175.390 175.800 -0.076 0.000 1.113 180 F CA -0.961 56.990 58.000 -0.082 0.000 0.935 180 F CB 2.523 41.465 39.000 -0.097 0.000 1.232 180 F HN -0.021 nan 8.300 nan 0.000 0.445 181 E N 5.160 125.413 120.200 0.089 0.000 2.035 181 E HA 0.444 5.414 4.350 1.034 0.000 0.271 181 E C -0.944 175.653 176.600 -0.005 0.000 0.953 181 E CA -0.371 56.044 56.400 0.023 0.000 0.777 181 E CB 0.801 30.493 29.700 -0.014 0.000 1.104 181 E HN 0.669 nan 8.360 nan 0.000 0.408 182 I N 1.046 121.607 120.570 -0.016 0.000 2.822 182 I HA 0.676 5.467 4.170 1.034 0.000 0.312 182 I C -2.570 173.509 176.117 -0.064 0.000 1.011 182 I CA -3.002 58.246 61.300 -0.085 0.000 1.105 182 I CB 1.510 39.492 38.000 -0.030 0.000 1.291 182 I HN 0.210 nan 8.210 nan 0.000 0.474 183 P HA 0.041 nan 4.420 nan 0.000 0.273 183 P C -0.912 176.427 177.300 0.064 0.000 1.250 183 P CA -0.063 63.026 63.100 -0.018 0.000 0.793 183 P CB 0.326 32.011 31.700 -0.025 0.000 1.011 184 D N 1.359 121.795 120.400 0.061 0.000 2.597 184 D HA 0.048 5.308 4.640 1.034 0.000 0.228 184 D C -0.490 175.874 176.300 0.107 0.000 1.120 184 D CA 0.522 54.565 54.000 0.072 0.000 1.083 184 D CB -0.784 40.048 40.800 0.054 0.000 1.116 184 D HN 0.015 nan 8.370 nan 0.000 0.487 185 K N 1.288 121.771 120.400 0.138 0.000 2.443 185 K HA 0.293 5.234 4.320 1.034 0.000 0.251 185 K C -0.830 175.837 176.600 0.112 0.000 0.972 185 K CA -0.937 55.435 56.287 0.142 0.000 0.833 185 K CB 1.357 33.963 32.500 0.176 0.000 1.317 185 K HN 0.099 nan 8.250 nan 0.000 0.441 186 F N 2.551 122.483 119.950 -0.031 0.000 2.421 186 F HA 0.203 5.350 4.527 1.034 0.000 0.358 186 F C 0.145 175.868 175.800 -0.128 0.000 1.115 186 F CA -0.474 57.498 58.000 -0.047 0.000 1.160 186 F CB 0.565 39.544 39.000 -0.037 0.000 1.123 186 F HN 0.155 nan 8.300 nan 0.000 0.508 187 V N 5.425 125.161 119.914 -0.297 0.000 2.667 187 V HA 0.905 5.645 4.120 1.034 0.000 0.308 187 V C -0.661 175.282 176.094 -0.252 0.000 1.048 187 V CA -0.716 61.437 62.300 -0.244 0.000 0.928 187 V CB 1.124 32.843 31.823 -0.173 0.000 1.004 187 V HN 0.671 nan 8.190 nan 0.000 0.444 188 V N -0.453 119.298 119.914 -0.271 0.000 3.167 188 V HA 1.126 5.866 4.120 1.034 0.000 0.310 188 V C 0.338 176.300 176.094 -0.221 0.000 1.207 188 V CA -0.213 61.927 62.300 -0.265 0.000 1.059 188 V CB 0.866 32.353 31.823 -0.560 0.000 1.079 188 V HN 2.600 nan 8.190 nan 0.000 0.446 189 G N -0.562 108.184 108.800 -0.090 0.000 2.655 189 G HA2 0.206 4.786 3.960 1.034 0.000 0.680 189 G HA3 0.206 4.786 3.960 1.034 0.000 0.680 189 G C -0.386 174.577 174.900 0.105 0.000 1.302 189 G CA 0.562 45.670 45.100 0.014 0.000 0.872 189 G HN 2.527 nan 8.290 nan 0.000 0.540 190 Y N -1.383 118.917 120.300 -0.000 0.000 2.707 190 Y HA -0.337 4.834 4.550 1.034 0.000 0.479 190 Y C 2.690 178.591 175.900 0.002 0.000 1.053 190 Y CA 4.991 63.107 58.100 0.026 0.000 3.013 190 Y CB -1.590 36.895 38.460 0.040 0.000 1.058 190 Y HN 2.156 nan 8.280 nan 0.000 0.599 191 A N -0.146 122.532 122.820 -0.237 0.000 2.147 191 A HA 0.342 5.283 4.320 1.034 0.000 0.211 191 A C 0.156 177.677 177.584 -0.105 0.000 1.160 191 A CA 0.647 52.500 52.037 -0.307 0.000 0.781 191 A CB 0.028 18.910 19.000 -0.196 0.000 0.842 191 A HN 0.200 nan 8.150 nan 0.000 0.475 192 L N 2.539 123.747 121.223 -0.024 0.000 2.276 192 L HA 0.281 5.241 4.340 1.034 0.000 0.286 192 L C -0.344 176.581 176.870 0.092 0.000 1.024 192 L CA -0.385 54.464 54.840 0.016 0.000 0.826 192 L CB 0.640 42.681 42.059 -0.030 0.000 1.211 192 L HN 0.510 nan 8.230 nan 0.000 0.422 193 D N 2.578 123.064 120.400 0.143 0.000 2.506 193 D HA 0.164 5.425 4.640 1.034 0.000 0.272 193 D C -1.139 175.400 176.300 0.397 0.000 1.214 193 D CA -0.330 53.819 54.000 0.248 0.000 1.067 193 D CB 1.975 42.870 40.800 0.159 0.000 1.117 193 D HN 0.352 nan 8.370 nan 0.000 0.578 194 Y N 0.001 120.509 120.300 0.348 0.000 2.344 194 Y HA 0.163 5.334 4.550 1.034 0.000 0.328 194 Y C -0.556 175.524 175.900 0.299 0.000 1.067 194 Y CA -0.801 57.521 58.100 0.369 0.000 1.247 194 Y CB 0.138 38.929 38.460 0.552 0.000 1.113 194 Y HN 0.408 nan 8.280 nan 0.000 0.465 195 N N 5.982 124.643 118.700 -0.065 0.000 2.686 195 N HA -0.234 5.126 4.740 1.034 0.000 0.261 195 N C -0.392 175.125 175.510 0.012 0.000 1.001 195 N CA 1.573 54.608 53.050 -0.024 0.000 0.764 195 N CB -0.454 38.015 38.487 -0.029 0.000 0.898 195 N HN 0.903 nan 8.380 nan 0.000 0.544 196 E N -4.180 115.994 120.200 -0.043 0.000 3.916 196 E HA -0.256 4.715 4.350 1.034 0.000 0.331 196 E C -0.343 176.058 176.600 -0.332 0.000 0.729 196 E CA 1.341 57.630 56.400 -0.185 0.000 1.222 196 E CB -1.791 27.742 29.700 -0.279 0.000 1.633 196 E HN 0.709 nan 8.360 nan 0.000 0.437 197 Y N -0.576 119.642 120.300 -0.135 0.000 2.519 197 Y HA 0.471 5.642 4.550 1.034 0.000 0.324 197 Y C 1.401 177.126 175.900 -0.291 0.000 1.214 197 Y CA -0.405 57.439 58.100 -0.426 0.000 1.260 197 Y CB 0.487 38.301 38.460 -1.076 0.000 1.311 197 Y HN -0.082 nan 8.280 nan 0.000 0.505 198 F N -2.056 117.893 119.950 -0.003 0.000 2.748 198 F HA -0.318 4.829 4.527 1.033 0.000 0.370 198 F C 1.497 177.297 175.800 0.000 0.000 0.620 198 F CA 0.353 58.234 58.000 -0.198 0.000 1.233 198 F CB -1.326 37.509 39.000 -0.275 0.000 1.708 198 F HN 0.538 nan 8.300 nan 0.000 0.298 199 R N 0.973 121.575 120.500 0.169 0.000 2.115 199 R HA -0.131 4.829 4.340 1.034 0.000 0.230 199 R C 1.802 178.182 176.300 0.133 0.000 1.111 199 R CA 1.626 57.802 56.100 0.126 0.000 0.976 199 R CB -0.364 29.991 30.300 0.092 0.000 0.870 199 R HN 0.589 nan 8.270 nan 0.000 0.445 200 D N 0.169 120.688 120.400 0.197 0.000 2.349 200 D HA -0.090 5.171 4.640 1.034 0.000 0.224 200 D C 0.394 176.819 176.300 0.208 0.000 1.029 200 D CA 0.093 54.209 54.000 0.193 0.000 0.879 200 D CB -0.048 40.888 40.800 0.226 0.000 0.906 200 D HN 0.050 nan 8.370 nan 0.000 0.528 201 L N 1.676 123.046 121.223 0.244 0.000 2.278 201 L HA 0.239 5.199 4.340 1.034 0.000 0.287 201 L C 0.537 177.418 176.870 0.017 0.000 1.072 201 L CA -0.201 54.728 54.840 0.148 0.000 0.819 201 L CB 0.943 43.094 42.059 0.153 0.000 1.176 201 L HN -0.334 nan 8.230 nan 0.000 0.435 202 N N 1.905 120.501 118.700 -0.172 0.000 2.416 202 N HA 0.028 5.388 4.740 1.034 0.000 0.177 202 N C -0.482 175.042 175.510 0.024 0.000 1.036 202 N CA 0.574 53.530 53.050 -0.157 0.000 0.901 202 N CB -0.106 38.111 38.487 -0.448 0.000 0.976 202 N HN 0.721 nan 8.380 nan 0.000 0.444 203 H N -1.442 117.681 119.070 0.089 0.000 2.525 203 H HA 0.452 5.628 4.556 1.034 0.000 0.340 203 H C -0.449 174.861 175.328 -0.031 0.000 1.168 203 H CA -1.127 54.915 56.048 -0.010 0.000 1.247 203 H CB 1.691 31.402 29.762 -0.085 0.000 1.568 203 H HN -0.295 nan 8.280 nan 0.000 0.536 204 V N 1.273 121.209 119.914 0.037 0.000 2.406 204 V HA 0.400 5.140 4.120 1.034 0.000 0.272 204 V C 0.527 176.577 176.094 -0.074 0.000 1.043 204 V CA -0.104 62.176 62.300 -0.034 0.000 0.915 204 V CB 0.010 31.792 31.823 -0.069 0.000 0.988 204 V HN 0.951 nan 8.190 nan 0.000 0.466 205 C N 4.731 123.923 119.300 -0.179 0.000 2.971 205 C HA 0.874 5.954 4.460 1.034 0.000 0.310 205 C C -0.088 174.639 174.990 -0.439 0.000 1.285 205 C CA -0.683 58.156 59.018 -0.298 0.000 1.593 205 C CB 1.690 29.311 27.740 -0.198 0.000 2.076 205 C HN 0.529 nan 8.230 nan 0.000 0.472 206 V N 3.508 123.087 119.914 -0.558 0.000 2.461 206 V HA 0.320 5.060 4.120 1.034 0.000 0.275 206 V C 0.507 176.417 176.094 -0.308 0.000 1.047 206 V CA 0.013 62.036 62.300 -0.461 0.000 0.955 206 V CB 0.981 32.497 31.823 -0.512 0.000 0.988 206 V HN 0.812 nan 8.190 nan 0.000 0.471 207 I N 4.898 125.320 120.570 -0.248 0.000 2.634 207 I HA 0.233 5.023 4.170 1.034 0.000 0.284 207 I C 1.024 177.040 176.117 -0.169 0.000 1.124 207 I CA 0.376 61.517 61.300 -0.266 0.000 1.417 207 I CB 1.164 38.980 38.000 -0.307 0.000 1.396 207 I HN 0.907 nan 8.210 nan 0.000 0.571 208 S N 5.440 121.066 115.700 -0.123 0.000 2.738 208 S HA 0.327 5.417 4.470 1.034 0.000 0.284 208 S C 0.749 175.289 174.600 -0.099 0.000 1.146 208 S CA -0.628 57.520 58.200 -0.086 0.000 0.997 208 S CB 1.368 64.542 63.200 -0.044 0.000 1.081 208 S HN 0.676 nan 8.310 nan 0.000 0.553 209 E N 0.692 120.846 120.200 -0.077 0.000 2.152 209 E HA -0.036 4.934 4.350 1.034 0.000 0.192 209 E C 2.019 178.569 176.600 -0.082 0.000 0.983 209 E CA 1.226 57.578 56.400 -0.080 0.000 0.818 209 E CB -0.945 28.721 29.700 -0.056 0.000 0.758 209 E HN 0.753 nan 8.360 nan 0.000 0.467 210 T N 0.378 114.890 114.554 -0.070 0.000 2.746 210 T HA -0.104 4.866 4.350 1.034 0.000 0.267 210 T C 1.850 176.468 174.700 -0.137 0.000 1.039 210 T CA 1.479 63.528 62.100 -0.085 0.000 1.142 210 T CB -0.426 68.408 68.868 -0.056 0.000 0.866 210 T HN 0.361 nan 8.240 nan 0.000 0.444 211 G N 1.360 110.106 108.800 -0.091 0.000 2.408 211 G HA2 -0.148 4.433 3.960 1.034 0.000 0.217 211 G HA3 -0.148 4.433 3.960 1.034 0.000 0.217 211 G C 1.631 176.459 174.900 -0.121 0.000 1.150 211 G CA 0.460 45.524 45.100 -0.059 0.000 0.776 211 G HN 0.406 nan 8.290 nan 0.000 0.542 212 K N 0.466 120.757 120.400 -0.182 0.000 2.026 212 K HA 0.010 4.951 4.320 1.034 0.000 0.208 212 K C 2.907 179.493 176.600 -0.023 0.000 1.048 212 K CA 1.141 57.307 56.287 -0.201 0.000 0.929 212 K CB -0.193 32.187 32.500 -0.200 0.000 0.713 212 K HN 0.274 nan 8.250 nan 0.000 0.439 213 A N 1.595 124.369 122.820 -0.077 0.000 1.970 213 A HA -0.151 4.790 4.320 1.034 0.000 0.216 213 A C 2.016 179.532 177.584 -0.114 0.000 1.170 213 A CA 1.414 53.415 52.037 -0.061 0.000 0.645 213 A CB -0.211 18.748 19.000 -0.068 0.000 0.816 213 A HN 0.243 nan 8.150 nan 0.000 0.447 214 K N -1.344 118.901 120.400 -0.258 0.000 2.031 214 K HA -0.099 4.841 4.320 1.034 0.000 0.205 214 K C 0.128 176.443 176.600 -0.474 0.000 1.049 214 K CA 1.092 57.108 56.287 -0.451 0.000 0.939 214 K CB -0.262 31.787 32.500 -0.752 0.000 0.717 214 K HN 0.399 nan 8.250 nan 0.000 0.438 215 Y N 2.058 122.283 120.300 -0.124 0.000 2.955 215 Y HA 0.212 5.383 4.550 1.034 0.000 0.386 215 Y C 1.355 177.355 175.900 0.166 0.000 1.069 215 Y CA -0.100 57.897 58.100 -0.172 0.000 1.764 215 Y CB -1.094 37.190 38.460 -0.294 0.000 1.646 215 Y HN 0.183 nan 8.280 nan 0.000 0.486 216 K N 1.319 121.826 120.400 0.178 0.000 2.609 216 K HA 0.080 5.020 4.320 1.034 0.000 0.130 216 K C 0.870 177.553 176.600 0.138 0.000 0.669 216 K CA 2.011 58.385 56.287 0.145 0.000 0.842 216 K CB -1.245 31.310 32.500 0.092 0.000 0.258 216 K HN 0.918 nan 8.250 nan 0.000 1.065 217 A N 0.000 122.874 122.820 0.091 0.000 2.254 217 A HA 0.000 4.940 4.320 1.034 0.000 0.244 217 A CA 0.000 52.054 52.037 0.028 0.000 0.836 217 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486