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 2btm_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKPIIAGNWK MNGTLAEAVQ FVEDVKGHVP PADEVISVVC APFLFLDRLV DATA SEQUENCE QAADGTDLKI GAQTMHFADQ GAYTGEVSPV MLKDLGVTYV ILGHSERRQM DATA SEQUENCE FAETDETVNK KVLAAFTRGL IPIICCGESL EEREAGQTNA VVASQVEKAL DATA SEQUENCE AGLTPEQVKQ AVIAYEPIWA IGTGKSSTPE DANSVCGHIR SVVSRLFGPE DATA SEQUENCE AAEAIRIQYG GSVKPDNIRD FLAQQQIDGA LVGGASLEPA SFLQLVEAGR DATA SEQUENCE H 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.031 0.000 0.893 1 R CA 0.000 56.118 56.100 0.030 0.000 0.921 1 R CB 0.000 30.320 30.300 0.033 0.000 0.687 2 K N 4.761 125.180 120.400 0.033 0.000 2.368 2 K HA 0.258 4.578 4.320 -0.001 0.000 0.282 2 K C -1.994 174.626 176.600 0.032 0.000 1.035 2 K CA -1.342 54.964 56.287 0.031 0.000 0.973 2 K CB 0.729 33.249 32.500 0.034 0.000 0.957 2 K HN 0.187 nan 8.250 nan 0.000 0.474 3 P HA 0.065 nan 4.420 nan 0.000 0.272 3 P C -0.761 176.545 177.300 0.010 0.000 1.223 3 P CA -0.089 63.025 63.100 0.022 0.000 0.784 3 P CB 0.764 32.475 31.700 0.019 0.000 0.923 4 I N 1.543 122.114 120.570 0.002 0.000 2.548 4 I HA 0.376 4.546 4.170 -0.001 0.000 0.287 4 I C -1.547 174.542 176.117 -0.047 0.000 1.103 4 I CA -1.229 60.053 61.300 -0.030 0.000 1.049 4 I CB 1.245 39.230 38.000 -0.025 0.000 1.232 4 I HN 0.037 nan 8.210 nan 0.000 0.429 5 I N 7.855 128.382 120.570 -0.071 0.000 2.355 5 I HA 0.623 4.793 4.170 -0.001 0.000 0.288 5 I C 0.043 176.128 176.117 -0.053 0.000 0.999 5 I CA -0.103 61.157 61.300 -0.067 0.000 1.163 5 I CB 1.742 39.678 38.000 -0.107 0.000 1.316 5 I HN 0.606 nan 8.210 nan 0.000 0.454 6 A N 4.697 127.491 122.820 -0.043 0.000 2.331 6 A HA 0.843 5.163 4.320 -0.001 0.000 0.320 6 A C 0.108 177.715 177.584 0.039 0.000 1.138 6 A CA -0.554 51.456 52.037 -0.045 0.000 0.790 6 A CB 0.892 19.805 19.000 -0.144 0.000 1.206 6 A HN 0.748 nan 8.150 nan 0.000 0.470 7 G N 1.169 110.026 108.800 0.095 0.000 2.322 7 G HA2 0.434 4.393 3.960 -0.001 0.000 0.309 7 G HA3 0.434 4.393 3.960 -0.001 0.000 0.309 7 G C -0.470 174.332 174.900 -0.164 0.000 1.121 7 G CA -0.448 44.698 45.100 0.078 0.000 0.886 7 G HN 0.664 nan 8.290 nan 0.000 0.447 8 N N 2.269 120.930 118.700 -0.065 0.000 2.621 8 N HA 0.142 4.881 4.740 -0.001 0.000 0.237 8 N C 0.590 176.115 175.510 0.026 0.000 0.997 8 N CA -1.095 51.885 53.050 -0.115 0.000 0.918 8 N CB 0.427 38.846 38.487 -0.112 0.000 1.122 8 N HN 0.509 nan 8.380 nan 0.000 0.510 9 W N 3.266 124.451 121.300 -0.191 0.000 2.525 9 W HA 0.068 4.728 4.660 -0.001 0.000 0.259 9 W C 1.012 177.440 176.519 -0.153 0.000 1.253 9 W CA -0.090 57.150 57.345 -0.176 0.000 1.262 9 W CB -0.634 28.698 29.460 -0.214 0.000 1.122 9 W HN 0.533 nan 8.180 nan 0.000 0.607 10 K N -1.491 118.921 120.400 0.019 0.000 1.888 10 K HA -0.335 3.984 4.320 -0.001 0.000 0.330 10 K C 0.355 176.927 176.600 -0.046 0.000 1.719 10 K CA 1.314 57.555 56.287 -0.077 0.000 0.669 10 K CB -1.511 30.944 32.500 -0.074 0.000 0.941 10 K HN 0.015 nan 8.250 nan 0.000 0.795 11 M N 2.564 122.135 119.600 -0.049 0.000 3.422 11 M HA 0.099 4.578 4.480 -0.001 0.000 0.248 11 M C -1.046 175.251 176.300 -0.005 0.000 1.433 11 M CA 0.111 55.385 55.300 -0.044 0.000 1.592 11 M CB -0.318 32.257 32.600 -0.042 0.000 1.078 11 M HN 0.282 nan 8.290 nan 0.000 0.578 12 N N 1.322 120.039 118.700 0.028 0.000 2.357 12 N HA 0.762 5.502 4.740 -0.001 0.000 0.284 12 N C -0.517 175.030 175.510 0.063 0.000 1.236 12 N CA 0.261 53.317 53.050 0.010 0.000 0.774 12 N CB 2.142 40.594 38.487 -0.059 0.000 1.534 12 N HN 0.669 nan 8.380 nan 0.000 0.478 13 G N 0.025 108.822 108.800 -0.005 0.000 2.756 13 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.678 13 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.678 13 G C -0.581 174.373 174.900 0.090 0.000 1.349 13 G CA -0.281 44.790 45.100 -0.049 0.000 0.847 13 G HN 0.799 nan 8.290 nan 0.000 0.548 14 T N -1.638 112.807 114.554 -0.182 0.000 2.916 14 T HA 0.641 4.991 4.350 -0.001 0.000 0.292 14 T C 1.354 175.579 174.700 -0.791 0.000 1.064 14 T CA 0.138 62.120 62.100 -0.197 0.000 1.011 14 T CB 1.870 70.674 68.868 -0.107 0.000 1.152 14 T HN 1.673 nan 8.240 nan 0.000 0.510 15 L N 1.697 122.520 121.223 -0.668 0.000 1.990 15 L HA 0.028 4.367 4.340 -0.001 0.000 0.213 15 L C 2.765 179.379 176.870 -0.426 0.000 1.072 15 L CA 2.761 57.182 54.840 -0.699 0.000 0.755 15 L CB -1.549 40.421 42.059 -0.149 0.000 0.889 15 L HN 0.957 nan 8.230 nan 0.000 0.432 16 A N -0.734 121.938 122.820 -0.247 0.000 1.865 16 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 16 A C 2.130 179.615 177.584 -0.166 0.000 1.191 16 A CA 2.034 53.978 52.037 -0.155 0.000 0.623 16 A CB -0.768 18.171 19.000 -0.101 0.000 0.826 16 A HN 0.656 nan 8.150 nan 0.000 0.444 17 E N -0.300 119.772 120.200 -0.214 0.000 2.077 17 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 17 E C 2.320 178.803 176.600 -0.193 0.000 0.989 17 E CA 0.945 57.233 56.400 -0.188 0.000 0.800 17 E CB -0.336 29.232 29.700 -0.220 0.000 0.746 17 E HN 0.629 nan 8.360 nan 0.000 0.452 18 A N 1.098 123.712 122.820 -0.344 0.000 1.902 18 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 18 A C 2.521 180.128 177.584 0.039 0.000 1.181 18 A CA 1.208 53.110 52.037 -0.224 0.000 0.623 18 A CB -0.649 18.124 19.000 -0.378 0.000 0.818 18 A HN 0.122 nan 8.150 nan 0.000 0.443 19 V N -0.365 119.525 119.914 -0.040 0.000 2.358 19 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 19 V C 2.739 178.877 176.094 0.073 0.000 1.047 19 V CA 2.299 64.618 62.300 0.031 0.000 1.035 19 V CB -0.616 31.200 31.823 -0.011 0.000 0.658 19 V HN 0.669 nan 8.190 nan 0.000 0.452 20 Q N -0.305 119.518 119.800 0.039 0.000 2.084 20 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 20 Q C 1.908 177.967 176.000 0.099 0.000 0.978 20 Q CA 1.949 57.776 55.803 0.041 0.000 0.844 20 Q CB -0.631 28.105 28.738 -0.004 0.000 0.898 20 Q HN 0.578 nan 8.270 nan 0.000 0.426 21 F N -0.489 119.444 119.950 -0.029 0.000 2.095 21 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 21 F C 1.894 177.746 175.800 0.087 0.000 1.104 21 F CA 1.497 59.505 58.000 0.014 0.000 1.232 21 F CB -0.597 38.388 39.000 -0.024 0.000 0.987 21 F HN -0.034 nan 8.300 nan 0.000 0.475 22 V N 0.064 120.288 119.914 0.517 0.000 2.295 22 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 22 V C 2.363 178.574 176.094 0.195 0.000 1.049 22 V CA 2.165 64.677 62.300 0.354 0.000 1.024 22 V CB -0.671 31.287 31.823 0.224 0.000 0.648 22 V HN 0.229 nan 8.190 nan 0.000 0.447 23 E N 0.394 120.678 120.200 0.140 0.000 2.118 23 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 23 E C 1.861 178.517 176.600 0.093 0.000 0.992 23 E CA 1.456 57.913 56.400 0.094 0.000 0.804 23 E CB -0.315 29.424 29.700 0.065 0.000 0.741 23 E HN 0.599 nan 8.360 nan 0.000 0.458 24 D N -1.146 119.289 120.400 0.059 0.000 2.224 24 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 24 D C 1.686 178.037 176.300 0.085 0.000 0.965 24 D CA 0.676 54.690 54.000 0.024 0.000 0.852 24 D CB 0.236 40.984 40.800 -0.086 0.000 0.947 24 D HN 0.115 nan 8.370 nan 0.000 0.494 25 V N 1.320 121.287 119.914 0.089 0.000 2.922 25 V HA -0.105 4.014 4.120 -0.001 0.000 0.242 25 V C 2.365 178.592 176.094 0.220 0.000 1.094 25 V CA 0.682 63.084 62.300 0.169 0.000 1.106 25 V CB -0.065 31.847 31.823 0.148 0.000 0.799 25 V HN 0.187 nan 8.190 nan 0.000 0.474 26 K N 1.710 122.214 120.400 0.174 0.000 2.107 26 K HA -0.204 4.116 4.320 -0.001 0.000 0.211 26 K C 1.807 178.430 176.600 0.039 0.000 1.049 26 K CA 2.296 58.654 56.287 0.118 0.000 0.927 26 K CB -0.787 31.767 32.500 0.091 0.000 0.714 26 K HN 0.438 nan 8.250 nan 0.000 0.452 27 G N -0.415 108.357 108.800 -0.047 0.000 2.985 27 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.209 27 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.209 27 G C 0.157 174.759 174.900 -0.496 0.000 1.165 27 G CA 0.101 45.040 45.100 -0.268 0.000 0.776 27 G HN 0.506 nan 8.290 nan 0.000 0.541 28 H N -1.364 117.729 119.070 0.038 0.000 2.784 28 H HA 0.365 4.920 4.556 -0.001 0.000 0.273 28 H C 0.459 175.804 175.328 0.029 0.000 1.112 28 H CA -0.566 55.498 56.048 0.026 0.000 1.162 28 H CB 0.975 30.746 29.762 0.015 0.000 1.586 28 H HN 0.075 nan 8.280 nan 0.000 0.548 29 V N 2.670 122.644 119.914 0.100 0.000 2.775 29 V HA 0.110 4.230 4.120 -0.001 0.000 0.299 29 V C -1.665 174.451 176.094 0.037 0.000 1.062 29 V CA -1.634 60.714 62.300 0.080 0.000 1.063 29 V CB 1.314 33.206 31.823 0.114 0.000 0.994 29 V HN 0.191 nan 8.190 nan 0.000 0.483 30 P HA 0.167 nan 4.420 nan 0.000 0.270 30 P C -2.653 174.654 177.300 0.011 0.000 1.227 30 P CA -0.889 62.216 63.100 0.008 0.000 0.788 30 P CB -0.244 31.452 31.700 -0.006 0.000 0.926 31 P HA 0.002 nan 4.420 nan 0.000 0.268 31 P C 0.351 177.661 177.300 0.016 0.000 1.205 31 P CA 0.342 63.448 63.100 0.011 0.000 0.771 31 P CB 0.297 32.002 31.700 0.009 0.000 0.858 32 A N 3.549 126.382 122.820 0.022 0.000 1.978 32 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 32 A C 1.536 179.136 177.584 0.028 0.000 1.170 32 A CA 2.196 54.251 52.037 0.029 0.000 0.636 32 A CB -1.387 17.635 19.000 0.037 0.000 0.810 32 A HN 0.670 nan 8.150 nan 0.000 0.448 33 D N -0.791 119.623 120.400 0.023 0.000 2.350 33 D HA -0.092 4.548 4.640 -0.001 0.000 0.216 33 D C 1.525 177.836 176.300 0.019 0.000 0.968 33 D CA 1.280 55.293 54.000 0.022 0.000 0.894 33 D CB -0.178 40.633 40.800 0.018 0.000 0.909 33 D HN 0.654 nan 8.370 nan 0.000 0.520 34 E N -0.461 119.749 120.200 0.016 0.000 2.110 34 E HA 0.157 4.507 4.350 -0.001 0.000 0.193 34 E C -0.163 176.444 176.600 0.011 0.000 0.950 34 E CA 0.431 56.839 56.400 0.012 0.000 0.840 34 E CB 0.873 30.578 29.700 0.008 0.000 0.809 34 E HN 0.036 nan 8.360 nan 0.000 0.465 35 V N 1.403 121.322 119.914 0.009 0.000 2.888 35 V HA 0.298 4.418 4.120 -0.001 0.000 0.309 35 V C -0.743 175.353 176.094 0.003 0.000 1.114 35 V CA -0.673 61.628 62.300 0.001 0.000 0.940 35 V CB 2.215 34.028 31.823 -0.017 0.000 1.021 35 V HN 0.105 nan 8.190 nan 0.000 0.426 36 I N 2.857 123.426 120.570 -0.001 0.000 2.301 36 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 36 I C 0.166 176.250 176.117 -0.055 0.000 1.046 36 I CA 0.299 61.594 61.300 -0.008 0.000 1.282 36 I CB 1.295 39.300 38.000 0.008 0.000 1.409 36 I HN 0.573 nan 8.210 nan 0.000 0.484 37 S N 5.971 121.658 115.700 -0.023 0.000 2.422 37 S HA 0.537 5.007 4.470 -0.001 0.000 0.308 37 S C -0.231 174.384 174.600 0.025 0.000 1.097 37 S CA -0.615 57.598 58.200 0.022 0.000 1.099 37 S CB 1.351 64.602 63.200 0.085 0.000 0.976 37 S HN 0.296 nan 8.310 nan 0.000 0.471 38 V N 3.656 123.567 119.914 -0.006 0.000 2.735 38 V HA 0.560 4.680 4.120 -0.001 0.000 0.310 38 V C -0.506 175.519 176.094 -0.115 0.000 1.061 38 V CA -0.741 61.465 62.300 -0.158 0.000 0.913 38 V CB 2.078 33.598 31.823 -0.505 0.000 1.005 38 V HN 0.596 nan 8.190 nan 0.000 0.428 39 V N 2.799 122.531 119.914 -0.303 0.000 2.407 39 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 39 V C -0.448 175.251 176.094 -0.659 0.000 1.018 39 V CA -0.375 61.533 62.300 -0.654 0.000 0.842 39 V CB 1.634 32.918 31.823 -0.898 0.000 0.996 39 V HN 1.033 nan 8.190 nan 0.000 0.426 40 C N 5.695 124.591 119.300 -0.672 0.000 2.223 40 C HA 0.833 5.293 4.460 -0.001 0.000 0.324 40 C C 0.874 175.494 174.990 -0.616 0.000 1.196 40 C CA -0.705 58.012 59.018 -0.503 0.000 1.628 40 C CB -0.465 27.079 27.740 -0.327 0.000 2.229 40 C HN 0.943 nan 8.230 nan 0.000 0.486 41 A N 5.111 127.606 122.820 -0.542 0.000 2.288 41 A HA 0.914 5.234 4.320 -0.001 0.000 0.328 41 A C -2.737 174.695 177.584 -0.254 0.000 1.123 41 A CA -1.544 50.310 52.037 -0.305 0.000 0.861 41 A CB 0.372 19.256 19.000 -0.193 0.000 1.272 41 A HN 0.548 nan 8.150 nan 0.000 0.490 42 P HA 0.096 nan 4.420 nan 0.000 0.267 42 P C 0.208 177.234 177.300 -0.456 0.000 1.200 42 P CA 0.075 62.881 63.100 -0.491 0.000 0.772 42 P CB 0.116 31.411 31.700 -0.675 0.000 0.855 43 F N 1.045 120.826 119.950 -0.281 0.000 2.115 43 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 43 F C 2.040 177.710 175.800 -0.216 0.000 1.092 43 F CA 1.523 59.399 58.000 -0.207 0.000 1.245 43 F CB -1.479 37.420 39.000 -0.167 0.000 0.995 43 F HN 0.222 nan 8.300 nan 0.000 0.481 44 L N -1.151 119.980 121.223 -0.154 0.000 2.081 44 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 44 L C 2.013 178.917 176.870 0.056 0.000 1.080 44 L CA 1.718 56.471 54.840 -0.145 0.000 0.754 44 L CB -1.187 40.695 42.059 -0.294 0.000 0.893 44 L HN 0.045 nan 8.230 nan 0.000 0.433 45 F N -2.224 117.760 119.950 0.057 0.000 2.698 45 F HA 0.122 4.649 4.527 -0.001 0.000 0.295 45 F C 2.071 177.889 175.800 0.031 0.000 1.124 45 F CA -0.486 57.543 58.000 0.049 0.000 1.426 45 F CB -1.236 37.811 39.000 0.079 0.000 1.120 45 F HN -0.071 nan 8.300 nan 0.000 0.583 46 L N 0.180 121.497 121.223 0.158 0.000 1.997 46 L HA -0.307 4.033 4.340 -0.001 0.000 0.216 46 L C 2.456 179.373 176.870 0.078 0.000 1.074 46 L CA 1.999 56.891 54.840 0.086 0.000 0.763 46 L CB -0.775 41.324 42.059 0.067 0.000 0.890 46 L HN 0.108 nan 8.230 nan 0.000 0.434 47 D N 0.287 120.736 120.400 0.081 0.000 2.137 47 D HA -0.234 4.406 4.640 -0.001 0.000 0.189 47 D C 2.282 178.618 176.300 0.060 0.000 0.998 47 D CA 1.777 55.814 54.000 0.060 0.000 0.839 47 D CB -0.048 40.786 40.800 0.057 0.000 0.962 47 D HN 0.134 nan 8.370 nan 0.000 0.446 48 R N -0.790 119.758 120.500 0.079 0.000 2.120 48 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 48 R C 2.341 178.678 176.300 0.061 0.000 1.123 48 R CA 0.569 56.708 56.100 0.065 0.000 0.975 48 R CB -0.347 29.992 30.300 0.066 0.000 0.866 48 R HN 0.267 nan 8.270 nan 0.000 0.446 49 L N 0.139 121.408 121.223 0.075 0.000 2.056 49 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 49 L C 2.377 179.268 176.870 0.035 0.000 1.078 49 L CA 1.337 56.212 54.840 0.057 0.000 0.749 49 L CB -0.737 41.348 42.059 0.044 0.000 0.901 49 L HN -0.076 nan 8.230 nan 0.000 0.433 50 V N -0.669 119.263 119.914 0.030 0.000 2.287 50 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 50 V C 2.519 178.628 176.094 0.026 0.000 1.053 50 V CA 1.676 63.989 62.300 0.022 0.000 1.027 50 V CB -0.588 31.247 31.823 0.020 0.000 0.646 50 V HN 0.542 nan 8.190 nan 0.000 0.447 51 Q N -0.190 119.627 119.800 0.029 0.000 2.084 51 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 51 Q C 2.407 178.425 176.000 0.029 0.000 0.978 51 Q CA 1.793 57.612 55.803 0.026 0.000 0.844 51 Q CB -0.423 28.331 28.738 0.027 0.000 0.898 51 Q HN 0.674 nan 8.270 nan 0.000 0.426 52 A N 1.020 123.862 122.820 0.036 0.000 1.930 52 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 52 A C 2.195 179.804 177.584 0.042 0.000 1.175 52 A CA 1.428 53.490 52.037 0.041 0.000 0.627 52 A CB -0.502 18.529 19.000 0.052 0.000 0.815 52 A HN 0.367 nan 8.150 nan 0.000 0.443 53 A N -0.467 122.378 122.820 0.042 0.000 2.169 53 A HA 0.167 4.486 4.320 -0.001 0.000 0.212 53 A C 0.747 178.351 177.584 0.033 0.000 1.153 53 A CA 0.556 52.618 52.037 0.042 0.000 0.756 53 A CB -0.541 18.482 19.000 0.039 0.000 0.813 53 A HN 0.492 nan 8.150 nan 0.000 0.471 54 D N -0.764 119.653 120.400 0.027 0.000 2.533 54 D HA 0.327 4.967 4.640 -0.001 0.000 0.236 54 D C 1.330 177.642 176.300 0.020 0.000 1.137 54 D CA 1.848 55.861 54.000 0.022 0.000 0.867 54 D CB 0.132 40.943 40.800 0.018 0.000 1.170 54 D HN 0.536 nan 8.370 nan 0.000 0.474 55 G N 2.129 110.940 108.800 0.018 0.000 2.157 55 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.248 55 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.248 55 G C 0.486 175.394 174.900 0.013 0.000 0.979 55 G CA 0.706 45.815 45.100 0.014 0.000 0.650 55 G HN 0.975 nan 8.290 nan 0.000 0.529 56 T N -3.693 110.873 114.554 0.020 0.000 2.883 56 T HA 0.647 4.997 4.350 -0.001 0.000 0.284 56 T C 0.272 174.991 174.700 0.032 0.000 1.041 56 T CA 0.195 62.307 62.100 0.021 0.000 1.007 56 T CB 1.910 70.794 68.868 0.026 0.000 1.220 56 T HN -0.174 nan 8.240 nan 0.000 0.552 57 D N 0.253 120.674 120.400 0.035 0.000 2.339 57 D HA 0.129 4.769 4.640 -0.001 0.000 0.217 57 D C 0.273 176.612 176.300 0.065 0.000 1.050 57 D CA -0.027 54.001 54.000 0.045 0.000 0.856 57 D CB 0.132 40.954 40.800 0.037 0.000 0.922 57 D HN 0.308 nan 8.370 nan 0.000 0.518 58 L N 1.737 123.005 121.223 0.075 0.000 2.325 58 L HA 0.206 4.545 4.340 -0.001 0.000 0.284 58 L C -0.174 176.734 176.870 0.064 0.000 1.089 58 L CA 0.081 54.979 54.840 0.097 0.000 0.836 58 L CB 0.424 42.558 42.059 0.124 0.000 1.184 58 L HN -0.342 nan 8.230 nan 0.000 0.444 59 K N 4.589 125.021 120.400 0.054 0.000 2.118 59 K HA 0.549 4.869 4.320 -0.001 0.000 0.267 59 K C -0.485 176.111 176.600 -0.006 0.000 0.991 59 K CA -0.412 55.912 56.287 0.061 0.000 0.916 59 K CB 1.610 34.204 32.500 0.156 0.000 1.041 59 K HN 0.431 nan 8.250 nan 0.000 0.455 60 I N 2.059 122.635 120.570 0.010 0.000 2.377 60 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 60 I C 0.603 176.708 176.117 -0.021 0.000 0.987 60 I CA -0.482 60.778 61.300 -0.067 0.000 1.185 60 I CB 0.991 38.955 38.000 -0.060 0.000 1.341 60 I HN 0.657 nan 8.210 nan 0.000 0.455 61 G N 3.629 112.365 108.800 -0.107 0.000 2.600 61 G HA2 0.788 4.748 3.960 -0.001 0.000 0.303 61 G HA3 0.788 4.748 3.960 -0.001 0.000 0.303 61 G C -1.189 173.633 174.900 -0.130 0.000 1.253 61 G CA -0.579 44.491 45.100 -0.051 0.000 0.974 61 G HN 0.737 nan 8.290 nan 0.000 0.483 62 A N -0.452 122.316 122.820 -0.087 0.000 2.281 62 A HA 0.617 4.937 4.320 -0.001 0.000 0.329 62 A C 0.677 178.136 177.584 -0.210 0.000 1.122 62 A CA -0.541 51.408 52.037 -0.147 0.000 0.850 62 A CB 1.356 20.370 19.000 0.024 0.000 1.207 62 A HN 0.628 nan 8.150 nan 0.000 0.495 63 Q N -0.580 118.993 119.800 -0.378 0.000 2.424 63 Q HA 0.182 4.521 4.340 -0.001 0.000 0.204 63 Q C 0.209 176.090 176.000 -0.199 0.000 0.933 63 Q CA 0.929 56.542 55.803 -0.317 0.000 0.929 63 Q CB 0.523 29.015 28.738 -0.409 0.000 1.037 63 Q HN 0.804 nan 8.270 nan 0.000 0.511 64 T N -0.751 113.725 114.554 -0.129 0.000 2.636 64 T HA 0.485 4.835 4.350 -0.001 0.000 0.298 64 T C -1.977 172.869 174.700 0.244 0.000 1.849 64 T CA -0.619 61.514 62.100 0.054 0.000 0.963 64 T CB 0.953 69.859 68.868 0.064 0.000 1.907 64 T HN 0.257 nan 8.240 nan 0.000 0.496 65 M N 0.795 120.501 119.600 0.176 0.000 2.956 65 M HA 0.529 5.008 4.480 -0.001 0.000 0.272 65 M C -1.358 174.964 176.300 0.037 0.000 1.132 65 M CA -1.096 54.280 55.300 0.126 0.000 0.805 65 M CB 1.432 34.077 32.600 0.075 0.000 1.639 65 M HN 0.721 nan 8.290 nan 0.000 0.520 66 H N 0.553 119.536 119.070 -0.145 0.000 2.500 66 H HA 0.495 5.050 4.556 -0.000 0.000 0.351 66 H C -0.350 174.834 175.328 -0.241 0.000 1.281 66 H CA 0.067 55.927 56.048 -0.312 0.000 1.368 66 H CB 1.220 30.661 29.762 -0.536 0.000 1.616 66 H HN 0.808 nan 8.280 nan 0.000 0.591 67 F N -0.400 119.224 119.950 -0.543 0.000 2.656 67 F HA 0.465 4.992 4.527 -0.000 0.000 0.291 67 F C 0.843 176.610 175.800 -0.054 0.000 1.122 67 F CA -0.138 57.718 58.000 -0.241 0.000 1.427 67 F CB -0.430 38.400 39.000 -0.284 0.000 1.125 67 F HN 0.330 nan 8.300 nan 0.000 0.583 68 A N 1.150 123.923 122.820 -0.079 0.000 2.322 68 A HA 0.269 4.589 4.320 -0.001 0.000 0.269 68 A C 0.882 178.486 177.584 0.033 0.000 1.094 68 A CA -0.185 51.892 52.037 0.066 0.000 0.807 68 A CB 0.102 19.089 19.000 -0.022 0.000 1.047 68 A HN 0.284 nan 8.150 nan 0.000 0.487 69 D N -0.237 120.198 120.400 0.058 0.000 2.224 69 D HA -0.006 4.634 4.640 -0.001 0.000 0.205 69 D C 0.731 177.036 176.300 0.007 0.000 0.965 69 D CA 1.590 55.606 54.000 0.027 0.000 0.852 69 D CB 0.228 41.049 40.800 0.036 0.000 0.947 69 D HN 0.749 nan 8.370 nan 0.000 0.494 70 Q N -1.909 117.908 119.800 0.029 0.000 2.874 70 Q HA 0.491 4.830 4.340 -0.001 0.000 0.303 70 Q C -0.578 175.474 176.000 0.087 0.000 0.876 70 Q CA -1.001 54.815 55.803 0.022 0.000 0.765 70 Q CB 1.654 30.395 28.738 0.005 0.000 1.478 70 Q HN 0.047 nan 8.270 nan 0.000 0.434 71 G N -0.445 108.380 108.800 0.043 0.000 2.369 71 G HA2 0.410 4.370 3.960 -0.001 0.000 0.295 71 G HA3 0.410 4.370 3.960 -0.001 0.000 0.295 71 G C -1.357 173.413 174.900 -0.217 0.000 1.298 71 G CA -0.340 44.740 45.100 -0.033 0.000 0.940 71 G HN 1.190 nan 8.290 nan 0.000 0.536 72 A N 0.067 122.584 122.820 -0.505 0.000 3.048 72 A HA 0.612 4.932 4.320 -0.001 0.000 0.264 72 A C -0.635 176.488 177.584 -0.768 0.000 1.796 72 A CA 0.115 51.847 52.037 -0.508 0.000 1.445 72 A CB -1.037 17.724 19.000 -0.398 0.000 1.074 72 A HN 0.988 nan 8.150 nan 0.000 0.621 73 Y N 0.261 120.424 120.300 -0.228 0.000 2.584 73 Y HA 0.207 4.757 4.550 -0.001 0.000 0.358 73 Y C 0.694 176.461 175.900 -0.222 0.000 1.028 73 Y CA -0.819 57.109 58.100 -0.285 0.000 1.148 73 Y CB 0.262 38.371 38.460 -0.584 0.000 1.126 73 Y HN 0.331 nan 8.280 nan 0.000 0.658 74 T N 1.407 115.917 114.554 -0.072 0.000 2.891 74 T HA 0.250 4.600 4.350 -0.001 0.000 0.296 74 T C 1.324 175.986 174.700 -0.064 0.000 1.025 74 T CA 1.894 63.952 62.100 -0.070 0.000 1.149 74 T CB 0.264 69.094 68.868 -0.062 0.000 1.007 74 T HN 1.054 nan 8.240 nan 0.000 0.528 75 G N 2.768 111.516 108.800 -0.087 0.000 2.225 75 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.254 75 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.254 75 G C 0.063 174.876 174.900 -0.145 0.000 0.988 75 G CA -0.196 44.843 45.100 -0.101 0.000 0.625 75 G HN 0.645 nan 8.290 nan 0.000 0.527 76 E N -0.010 120.100 120.200 -0.151 0.000 2.319 76 E HA 0.590 4.940 4.350 -0.001 0.000 0.268 76 E C -0.033 176.392 176.600 -0.292 0.000 1.050 76 E CA -0.453 55.827 56.400 -0.201 0.000 0.878 76 E CB 2.102 31.672 29.700 -0.216 0.000 1.066 76 E HN 0.215 nan 8.360 nan 0.000 0.406 77 V N 1.847 121.533 119.914 -0.379 0.000 2.495 77 V HA 0.228 4.348 4.120 -0.001 0.000 0.298 77 V C 0.281 176.237 176.094 -0.230 0.000 1.031 77 V CA -0.679 61.358 62.300 -0.437 0.000 0.871 77 V CB 1.701 32.959 31.823 -0.941 0.000 0.988 77 V HN 0.744 nan 8.190 nan 0.000 0.432 78 S N 5.987 121.587 115.700 -0.166 0.000 2.646 78 S HA 0.486 4.956 4.470 -0.001 0.000 0.276 78 S C -1.444 173.121 174.600 -0.059 0.000 1.222 78 S CA -1.294 56.852 58.200 -0.091 0.000 1.014 78 S CB 1.688 64.844 63.200 -0.073 0.000 0.991 78 S HN 0.559 nan 8.310 nan 0.000 0.533 79 P HA -0.078 nan 4.420 nan 0.000 0.218 79 P C 1.537 178.821 177.300 -0.026 0.000 1.149 79 P CA 0.686 63.773 63.100 -0.022 0.000 0.817 79 P CB -0.198 31.495 31.700 -0.011 0.000 0.785 80 V N 0.227 120.127 119.914 -0.024 0.000 2.295 80 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 80 V C 2.840 178.916 176.094 -0.030 0.000 1.049 80 V CA 2.013 64.300 62.300 -0.022 0.000 1.024 80 V CB -1.170 30.643 31.823 -0.017 0.000 0.648 80 V HN 0.028 nan 8.190 nan 0.000 0.447 81 M N -0.831 118.742 119.600 -0.044 0.000 2.117 81 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 81 M C 2.162 178.439 176.300 -0.037 0.000 1.065 81 M CA 1.914 57.183 55.300 -0.051 0.000 1.114 81 M CB -0.488 32.060 32.600 -0.087 0.000 1.361 81 M HN 0.271 nan 8.290 nan 0.000 0.408 82 L N -0.496 120.709 121.223 -0.031 0.000 2.027 82 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 82 L C 2.749 179.610 176.870 -0.015 0.000 1.074 82 L CA 0.934 55.769 54.840 -0.008 0.000 0.745 82 L CB -0.787 41.278 42.059 0.010 0.000 0.898 82 L HN 0.222 nan 8.230 nan 0.000 0.433 83 K N 0.673 121.058 120.400 -0.025 0.000 2.009 83 K HA -0.260 4.060 4.320 -0.001 0.000 0.210 83 K C 1.732 178.319 176.600 -0.021 0.000 1.049 83 K CA 2.122 58.392 56.287 -0.030 0.000 0.929 83 K CB -0.462 32.019 32.500 -0.033 0.000 0.714 83 K HN 0.240 nan 8.250 nan 0.000 0.440 84 D N 0.327 120.716 120.400 -0.019 0.000 2.133 84 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 84 D C 2.031 178.325 176.300 -0.010 0.000 0.997 84 D CA 1.070 55.061 54.000 -0.015 0.000 0.840 84 D CB -0.051 40.738 40.800 -0.017 0.000 0.947 84 D HN 0.172 nan 8.370 nan 0.000 0.452 85 L N -1.254 119.964 121.223 -0.008 0.000 2.275 85 L HA 0.066 4.406 4.340 -0.001 0.000 0.215 85 L C 1.635 178.507 176.870 0.002 0.000 1.119 85 L CA 1.081 55.921 54.840 0.000 0.000 0.790 85 L CB -0.166 41.897 42.059 0.007 0.000 0.919 85 L HN 0.494 nan 8.230 nan 0.000 0.443 86 G N -0.716 108.082 108.800 -0.004 0.000 2.154 86 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.186 86 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.186 86 G C 0.082 174.980 174.900 -0.003 0.000 1.000 86 G CA -0.077 45.021 45.100 -0.004 0.000 0.664 86 G HN 0.053 nan 8.290 nan 0.000 0.513 87 V N 1.813 121.723 119.914 -0.005 0.000 2.555 87 V HA 0.452 4.571 4.120 -0.001 0.000 0.286 87 V C 1.808 177.887 176.094 -0.026 0.000 1.044 87 V CA 1.141 63.440 62.300 -0.003 0.000 1.026 87 V CB 1.208 33.035 31.823 0.006 0.000 0.981 87 V HN 0.673 nan 8.190 nan 0.000 0.480 88 T N 1.285 115.834 114.554 -0.009 0.000 3.042 88 T HA 0.185 4.535 4.350 -0.001 0.000 0.245 88 T C 0.305 174.853 174.700 -0.254 0.000 1.029 88 T CA 0.300 62.331 62.100 -0.115 0.000 1.120 88 T CB 0.027 68.848 68.868 -0.078 0.000 0.917 88 T HN 0.357 nan 8.240 nan 0.000 0.467 89 Y N 0.306 120.556 120.300 -0.084 0.000 2.528 89 Y HA 0.729 5.279 4.550 -0.001 0.000 0.335 89 Y C -0.407 175.434 175.900 -0.098 0.000 1.093 89 Y CA -1.406 56.636 58.100 -0.097 0.000 1.134 89 Y CB 2.104 40.510 38.460 -0.091 0.000 1.253 89 Y HN 0.042 nan 8.280 nan 0.000 0.478 90 V N 4.161 124.113 119.914 0.063 0.000 2.777 90 V HA 0.481 4.601 4.120 -0.001 0.000 0.306 90 V C -1.060 175.038 176.094 0.007 0.000 1.112 90 V CA -0.784 61.521 62.300 0.008 0.000 0.917 90 V CB 1.409 33.224 31.823 -0.013 0.000 1.018 90 V HN 0.674 nan 8.190 nan 0.000 0.426 91 I N 7.009 127.570 120.570 -0.014 0.000 2.474 91 I HA 0.410 4.579 4.170 -0.001 0.000 0.287 91 I C -0.493 175.635 176.117 0.019 0.000 1.048 91 I CA -0.161 61.139 61.300 0.001 0.000 1.383 91 I CB 1.058 39.046 38.000 -0.021 0.000 1.412 91 I HN 0.404 nan 8.210 nan 0.000 0.531 92 L N 4.691 125.935 121.223 0.036 0.000 2.408 92 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 92 L C 0.680 177.584 176.870 0.057 0.000 0.986 92 L CA -0.687 54.180 54.840 0.045 0.000 0.820 92 L CB 1.903 43.981 42.059 0.031 0.000 1.303 92 L HN 0.876 nan 8.230 nan 0.000 0.411 93 G N 0.463 109.305 108.800 0.070 0.000 2.198 93 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 93 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 93 G C 0.295 175.226 174.900 0.053 0.000 1.025 93 G CA 0.093 45.229 45.100 0.060 0.000 0.769 93 G HN 0.809 nan 8.290 nan 0.000 0.507 94 H N 1.058 120.129 119.070 0.001 0.000 2.972 94 H HA 0.215 4.771 4.556 -0.000 0.000 0.343 94 H C 2.115 177.434 175.328 -0.015 0.000 1.054 94 H CA 1.113 57.148 56.048 -0.021 0.000 1.412 94 H CB 0.902 30.651 29.762 -0.023 0.000 1.385 94 H HN 0.420 nan 8.280 nan 0.000 0.600 95 S N 2.988 118.493 115.700 -0.324 0.000 2.420 95 S HA -0.206 4.264 4.470 -0.001 0.000 0.237 95 S C 1.529 176.131 174.600 0.004 0.000 1.023 95 S CA 1.627 59.737 58.200 -0.151 0.000 0.991 95 S CB -0.135 62.924 63.200 -0.235 0.000 0.792 95 S HN 0.768 nan 8.310 nan 0.000 0.488 96 E N 0.786 121.110 120.200 0.207 0.000 2.106 96 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 96 E C 2.579 179.220 176.600 0.069 0.000 0.984 96 E CA 0.824 57.316 56.400 0.154 0.000 0.806 96 E CB -0.030 29.819 29.700 0.248 0.000 0.750 96 E HN 0.448 nan 8.360 nan 0.000 0.458 97 R N 0.563 121.184 120.500 0.202 0.000 2.073 97 R HA -0.007 4.333 4.340 -0.001 0.000 0.229 97 R C 2.275 178.638 176.300 0.105 0.000 1.120 97 R CA 0.900 57.166 56.100 0.276 0.000 0.967 97 R CB -0.288 30.172 30.300 0.267 0.000 0.862 97 R HN 0.172 nan 8.270 nan 0.000 0.436 98 R N 0.648 121.183 120.500 0.058 0.000 2.081 98 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 98 R C 2.422 178.706 176.300 -0.027 0.000 1.131 98 R CA 1.888 58.000 56.100 0.021 0.000 0.960 98 R CB -0.432 29.874 30.300 0.009 0.000 0.856 98 R HN 0.285 nan 8.270 nan 0.000 0.436 99 Q N -0.319 119.438 119.800 -0.072 0.000 2.302 99 Q HA 0.147 4.487 4.340 -0.001 0.000 0.202 99 Q C 1.805 177.686 176.000 -0.200 0.000 0.936 99 Q CA 0.755 56.497 55.803 -0.103 0.000 0.886 99 Q CB -0.212 28.476 28.738 -0.084 0.000 0.986 99 Q HN 0.484 nan 8.270 nan 0.000 0.487 100 M N -1.270 118.091 119.600 -0.398 0.000 2.571 100 M HA 0.416 4.896 4.480 -0.001 0.000 0.259 100 M C 0.049 175.851 176.300 -0.830 0.000 1.205 100 M CA 0.463 55.315 55.300 -0.747 0.000 1.138 100 M CB 0.946 32.791 32.600 -1.258 0.000 1.329 100 M HN 0.352 nan 8.290 nan 0.000 0.503 101 F N 0.317 120.291 119.950 0.040 0.000 2.805 101 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 101 F C 0.984 176.815 175.800 0.052 0.000 1.146 101 F CA -0.590 57.437 58.000 0.045 0.000 1.265 101 F CB -0.390 38.638 39.000 0.047 0.000 0.992 101 F HN 0.136 nan 8.300 nan 0.000 0.511 102 A N -0.050 122.842 122.820 0.120 0.000 2.860 102 A HA -0.303 4.017 4.320 -0.001 0.000 0.267 102 A C 0.379 178.031 177.584 0.113 0.000 1.421 102 A CA 0.893 52.993 52.037 0.105 0.000 0.831 102 A CB -2.364 16.707 19.000 0.120 0.000 1.041 102 A HN 0.422 nan 8.150 nan 0.000 0.623 103 E N 1.254 121.522 120.200 0.114 0.000 2.180 103 E HA 0.530 4.879 4.350 -0.001 0.000 0.283 103 E C 0.741 177.381 176.600 0.067 0.000 1.061 103 E CA 0.737 57.200 56.400 0.104 0.000 0.861 103 E CB 0.482 30.254 29.700 0.119 0.000 1.056 103 E HN 0.741 nan 8.360 nan 0.000 0.407 104 T N 0.742 115.330 114.554 0.058 0.000 2.938 104 T HA 0.298 4.648 4.350 -0.001 0.000 0.285 104 T C 0.667 175.383 174.700 0.027 0.000 1.028 104 T CA -0.759 61.364 62.100 0.038 0.000 1.005 104 T CB 1.069 69.957 68.868 0.033 0.000 1.157 104 T HN 0.308 nan 8.240 nan 0.000 0.550 105 D N 0.163 120.575 120.400 0.020 0.000 2.144 105 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 105 D C 2.005 178.305 176.300 -0.001 0.000 0.984 105 D CA 1.300 55.310 54.000 0.016 0.000 0.834 105 D CB -0.098 40.713 40.800 0.018 0.000 0.955 105 D HN 0.644 nan 8.370 nan 0.000 0.465 106 E N 0.497 120.689 120.200 -0.012 0.000 2.051 106 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 106 E C 2.280 178.828 176.600 -0.088 0.000 0.991 106 E CA 2.008 58.380 56.400 -0.047 0.000 0.799 106 E CB -0.725 28.948 29.700 -0.045 0.000 0.748 106 E HN 0.619 nan 8.360 nan 0.000 0.449 107 T N -1.637 112.885 114.554 -0.052 0.000 2.821 107 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 107 T C 2.040 176.732 174.700 -0.014 0.000 1.046 107 T CA 1.297 63.367 62.100 -0.049 0.000 1.139 107 T CB -0.604 68.306 68.868 0.070 0.000 0.871 107 T HN 0.207 nan 8.240 nan 0.000 0.454 108 V N 2.946 122.865 119.914 0.009 0.000 2.295 108 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 108 V C 2.866 178.967 176.094 0.012 0.000 1.049 108 V CA 2.110 64.425 62.300 0.024 0.000 1.024 108 V CB -0.971 30.871 31.823 0.031 0.000 0.648 108 V HN 0.678 nan 8.190 nan 0.000 0.447 109 N N 0.180 118.876 118.700 -0.008 0.000 2.069 109 N HA -0.247 4.492 4.740 -0.001 0.000 0.191 109 N C 1.951 177.442 175.510 -0.032 0.000 1.031 109 N CA 1.614 54.660 53.050 -0.006 0.000 0.852 109 N CB -0.068 38.408 38.487 -0.019 0.000 1.018 109 N HN 0.485 nan 8.380 nan 0.000 0.423 110 K N 0.555 120.886 120.400 -0.115 0.000 2.103 110 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 110 K C 2.040 178.623 176.600 -0.029 0.000 1.048 110 K CA 1.278 57.449 56.287 -0.194 0.000 0.930 110 K CB 0.033 32.160 32.500 -0.621 0.000 0.716 110 K HN 0.284 nan 8.250 nan 0.000 0.444 111 K N 0.306 120.722 120.400 0.027 0.000 2.116 111 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 111 K C 2.056 178.685 176.600 0.049 0.000 1.052 111 K CA 0.740 57.068 56.287 0.068 0.000 0.952 111 K CB 0.014 32.550 32.500 0.060 0.000 0.729 111 K HN -0.092 nan 8.250 nan 0.000 0.446 112 V N 2.148 122.097 119.914 0.058 0.000 2.332 112 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 112 V C 2.191 178.400 176.094 0.193 0.000 1.055 112 V CA 1.675 64.038 62.300 0.106 0.000 1.038 112 V CB -0.416 31.487 31.823 0.133 0.000 0.651 112 V HN 0.264 nan 8.190 nan 0.000 0.450 113 L N -0.166 121.141 121.223 0.140 0.000 2.056 113 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 113 L C 2.717 179.665 176.870 0.130 0.000 1.078 113 L CA 1.432 56.360 54.840 0.146 0.000 0.749 113 L CB -0.804 41.294 42.059 0.064 0.000 0.901 113 L HN 0.339 nan 8.230 nan 0.000 0.433 114 A N 0.181 123.054 122.820 0.088 0.000 1.902 114 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 114 A C 2.556 180.162 177.584 0.037 0.000 1.181 114 A CA 1.719 53.801 52.037 0.074 0.000 0.623 114 A CB -0.718 18.337 19.000 0.092 0.000 0.818 114 A HN 0.387 nan 8.150 nan 0.000 0.443 115 A N -0.938 121.878 122.820 -0.007 0.000 1.865 115 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 115 A C 1.966 179.447 177.584 -0.173 0.000 1.191 115 A CA 1.711 53.671 52.037 -0.128 0.000 0.623 115 A CB -0.845 18.014 19.000 -0.235 0.000 0.826 115 A HN 0.456 nan 8.150 nan 0.000 0.444 116 F N 1.061 120.993 119.950 -0.030 0.000 2.134 116 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 116 F C 2.918 178.702 175.800 -0.028 0.000 1.097 116 F CA 1.962 59.939 58.000 -0.038 0.000 1.264 116 F CB -0.816 38.161 39.000 -0.039 0.000 1.001 116 F HN 0.380 nan 8.300 nan 0.000 0.479 117 T N -2.751 111.898 114.554 0.158 0.000 3.072 117 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 117 T C 1.761 176.489 174.700 0.046 0.000 1.127 117 T CA 0.742 62.897 62.100 0.091 0.000 1.107 117 T CB -0.145 68.768 68.868 0.074 0.000 0.910 117 T HN -0.031 nan 8.240 nan 0.000 0.513 118 R N 0.334 120.845 120.500 0.018 0.000 2.397 118 R HA 0.449 4.788 4.340 -0.001 0.000 0.241 118 R C 1.451 177.728 176.300 -0.038 0.000 0.914 118 R CA 0.178 56.272 56.100 -0.009 0.000 1.071 118 R CB 0.082 30.373 30.300 -0.015 0.000 1.116 118 R HN 0.517 nan 8.270 nan 0.000 0.524 119 G N 0.591 109.361 108.800 -0.051 0.000 2.149 119 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.235 119 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.235 119 G C -0.370 174.437 174.900 -0.154 0.000 1.018 119 G CA 0.019 45.071 45.100 -0.080 0.000 0.728 119 G HN 0.180 nan 8.290 nan 0.000 0.508 120 L N -0.087 121.002 121.223 -0.222 0.000 2.346 120 L HA 0.650 4.990 4.340 -0.001 0.000 0.274 120 L C 0.628 177.224 176.870 -0.457 0.000 1.007 120 L CA -1.260 53.409 54.840 -0.285 0.000 0.818 120 L CB 1.931 43.869 42.059 -0.201 0.000 1.284 120 L HN 0.038 nan 8.230 nan 0.000 0.424 121 I N 4.970 125.233 120.570 -0.511 0.000 2.301 121 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 121 I C -2.037 173.880 176.117 -0.333 0.000 1.046 121 I CA -1.666 59.303 61.300 -0.552 0.000 1.282 121 I CB 1.134 38.689 38.000 -0.742 0.000 1.409 121 I HN 0.283 nan 8.210 nan 0.000 0.484 122 P HA 0.283 nan 4.420 nan 0.000 0.284 122 P C -0.622 176.670 177.300 -0.014 0.000 1.253 122 P CA -0.203 62.810 63.100 -0.145 0.000 0.800 122 P CB 1.583 33.176 31.700 -0.178 0.000 0.961 123 I N 4.571 125.159 120.570 0.030 0.000 2.388 123 I HA 0.299 4.468 4.170 -0.001 0.000 0.281 123 I C 0.467 176.602 176.117 0.030 0.000 1.046 123 I CA -0.785 60.543 61.300 0.046 0.000 1.187 123 I CB 0.592 38.617 38.000 0.043 0.000 1.351 123 I HN 0.136 nan 8.210 nan 0.000 0.472 124 I N 5.344 125.934 120.570 0.034 0.000 2.379 124 I HA 0.163 4.333 4.170 -0.001 0.000 0.290 124 I C 0.098 176.227 176.117 0.020 0.000 1.063 124 I CA -0.162 61.158 61.300 0.033 0.000 1.351 124 I CB 0.539 38.567 38.000 0.048 0.000 1.410 124 I HN 0.507 nan 8.210 nan 0.000 0.505 125 C N 5.961 125.261 119.300 0.001 0.000 2.401 125 C HA 0.639 5.099 4.460 -0.001 0.000 0.365 125 C C 0.559 175.530 174.990 -0.031 0.000 1.250 125 C CA -0.743 58.247 59.018 -0.048 0.000 2.131 125 C CB -0.160 27.508 27.740 -0.120 0.000 2.445 125 C HN 1.003 nan 8.230 nan 0.000 0.550 126 C N 1.404 120.691 119.300 -0.022 0.000 3.171 126 C HA 1.068 5.528 4.460 -0.001 0.000 0.308 126 C C -0.281 174.731 174.990 0.037 0.000 1.334 126 C CA 0.026 59.066 59.018 0.037 0.000 1.473 126 C CB 1.039 28.843 27.740 0.108 0.000 1.866 126 C HN 1.473 nan 8.230 nan 0.000 0.465 127 G N 1.207 110.057 108.800 0.084 0.000 2.361 127 G HA2 0.523 4.482 3.960 -0.001 0.000 0.299 127 G HA3 0.523 4.482 3.960 -0.001 0.000 0.299 127 G C -1.707 173.258 174.900 0.108 0.000 1.544 127 G CA -0.145 45.000 45.100 0.076 0.000 0.860 127 G HN 1.251 nan 8.290 nan 0.000 0.610 128 E N -0.014 120.297 120.200 0.186 0.000 2.222 128 E HA 0.711 5.061 4.350 -0.001 0.000 0.267 128 E C 0.453 177.182 176.600 0.215 0.000 0.963 128 E CA -0.275 56.245 56.400 0.199 0.000 0.837 128 E CB 1.651 31.510 29.700 0.264 0.000 1.183 128 E HN 0.878 nan 8.360 nan 0.000 0.403 129 S N 1.525 117.338 115.700 0.189 0.000 2.645 129 S HA 0.099 4.569 4.470 -0.001 0.000 0.266 129 S C 1.221 176.004 174.600 0.305 0.000 1.258 129 S CA -0.588 57.738 58.200 0.209 0.000 0.990 129 S CB 0.725 63.994 63.200 0.116 0.000 0.967 129 S HN 0.565 nan 8.310 nan 0.000 0.556 130 L N 1.395 122.783 121.223 0.275 0.000 2.042 130 L HA 0.019 4.359 4.340 -0.001 0.000 0.210 130 L C 2.904 179.781 176.870 0.012 0.000 1.076 130 L CA 2.736 57.631 54.840 0.092 0.000 0.749 130 L CB -1.741 40.350 42.059 0.053 0.000 0.893 130 L HN 1.019 nan 8.230 nan 0.000 0.432 131 E N -0.147 120.080 120.200 0.045 0.000 2.023 131 E HA -0.297 4.053 4.350 -0.001 0.000 0.196 131 E C 1.966 178.583 176.600 0.029 0.000 1.003 131 E CA 1.741 58.155 56.400 0.023 0.000 0.809 131 E CB -1.110 28.608 29.700 0.030 0.000 0.755 131 E HN 0.763 nan 8.360 nan 0.000 0.449 132 E N -0.471 119.766 120.200 0.062 0.000 2.160 132 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 132 E C 2.351 178.992 176.600 0.068 0.000 0.991 132 E CA 1.372 57.812 56.400 0.067 0.000 0.810 132 E CB -0.128 29.628 29.700 0.092 0.000 0.742 132 E HN 0.375 nan 8.360 nan 0.000 0.466 133 R N 1.392 121.941 120.500 0.082 0.000 2.062 133 R HA -0.130 4.210 4.340 -0.001 0.000 0.229 133 R C 2.256 178.541 176.300 -0.026 0.000 1.128 133 R CA 2.254 58.387 56.100 0.056 0.000 0.960 133 R CB -0.829 29.483 30.300 0.020 0.000 0.855 133 R HN 0.164 nan 8.270 nan 0.000 0.432 134 E N 0.091 120.255 120.200 -0.061 0.000 2.333 134 E HA 0.049 4.399 4.350 -0.001 0.000 0.198 134 E C 1.481 178.061 176.600 -0.033 0.000 1.007 134 E CA 1.189 57.549 56.400 -0.067 0.000 0.845 134 E CB -0.514 29.143 29.700 -0.073 0.000 0.766 134 E HN 0.625 nan 8.360 nan 0.000 0.507 135 A N -0.446 122.366 122.820 -0.013 0.000 2.507 135 A HA 0.543 4.863 4.320 -0.001 0.000 0.270 135 A C 1.863 179.446 177.584 -0.001 0.000 1.318 135 A CA 0.696 52.730 52.037 -0.005 0.000 0.924 135 A CB -0.830 18.172 19.000 0.003 0.000 1.061 135 A HN 1.381 nan 8.150 nan 0.000 0.516 136 G N -0.953 107.845 108.800 -0.003 0.000 2.390 136 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.299 136 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.299 136 G C 0.388 175.289 174.900 0.001 0.000 1.002 136 G CA 0.762 45.860 45.100 -0.003 0.000 0.979 136 G HN 0.663 nan 8.290 nan 0.000 0.513 137 Q N -1.368 118.443 119.800 0.019 0.000 2.171 137 Q HA 0.227 4.567 4.340 -0.001 0.000 0.218 137 Q C 2.513 178.538 176.000 0.041 0.000 0.822 137 Q CA 0.835 56.653 55.803 0.024 0.000 0.987 137 Q CB 0.241 28.999 28.738 0.033 0.000 1.144 137 Q HN 0.699 nan 8.270 nan 0.000 0.494 138 T N 1.585 116.172 114.554 0.054 0.000 2.597 138 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 138 T C 1.607 176.327 174.700 0.033 0.000 1.053 138 T CA 1.993 64.146 62.100 0.088 0.000 1.165 138 T CB -0.389 68.548 68.868 0.116 0.000 0.863 138 T HN 0.587 nan 8.240 nan 0.000 0.427 139 N N 0.653 119.313 118.700 -0.067 0.000 2.166 139 N HA -0.075 4.665 4.740 -0.001 0.000 0.186 139 N C 2.195 177.710 175.510 0.008 0.000 1.019 139 N CA 0.868 53.813 53.050 -0.175 0.000 0.856 139 N CB -0.162 37.951 38.487 -0.622 0.000 0.993 139 N HN 0.381 nan 8.380 nan 0.000 0.426 140 A N 0.971 123.796 122.820 0.008 0.000 1.841 140 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 140 A C 2.456 180.090 177.584 0.084 0.000 1.195 140 A CA 1.098 53.173 52.037 0.064 0.000 0.611 140 A CB -0.891 18.129 19.000 0.034 0.000 0.835 140 A HN 0.071 nan 8.150 nan 0.000 0.443 141 V N -0.259 119.699 119.914 0.075 0.000 2.252 141 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 141 V C 2.584 178.737 176.094 0.098 0.000 1.056 141 V CA 2.199 64.549 62.300 0.083 0.000 1.022 141 V CB -0.879 31.000 31.823 0.093 0.000 0.641 141 V HN 0.363 nan 8.190 nan 0.000 0.445 142 V N 0.054 120.039 119.914 0.118 0.000 2.407 142 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 142 V C 2.644 178.803 176.094 0.109 0.000 1.055 142 V CA 1.941 64.317 62.300 0.125 0.000 1.049 142 V CB -1.018 30.867 31.823 0.104 0.000 0.662 142 V HN 0.575 nan 8.190 nan 0.000 0.455 143 A N -0.972 121.928 122.820 0.134 0.000 1.930 143 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 143 A C 2.543 180.165 177.584 0.065 0.000 1.175 143 A CA 2.068 54.159 52.037 0.090 0.000 0.627 143 A CB -0.658 18.436 19.000 0.157 0.000 0.815 143 A HN 0.475 nan 8.150 nan 0.000 0.443 144 S N -0.674 115.069 115.700 0.072 0.000 2.368 144 S HA -0.212 4.258 4.470 -0.001 0.000 0.224 144 S C 2.160 176.790 174.600 0.051 0.000 1.029 144 S CA 1.673 59.905 58.200 0.053 0.000 0.988 144 S CB -0.347 62.883 63.200 0.051 0.000 0.838 144 S HN 0.691 nan 8.310 nan 0.000 0.462 145 Q N 0.047 119.882 119.800 0.059 0.000 2.079 145 Q HA -0.048 4.292 4.340 -0.001 0.000 0.200 145 Q C 2.278 178.313 176.000 0.058 0.000 0.974 145 Q CA 1.629 57.464 55.803 0.055 0.000 0.840 145 Q CB -0.249 28.525 28.738 0.059 0.000 0.898 145 Q HN 0.444 nan 8.270 nan 0.000 0.430 146 V N 0.796 120.748 119.914 0.064 0.000 2.427 146 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 146 V C 2.202 178.347 176.094 0.085 0.000 1.051 146 V CA 1.916 64.257 62.300 0.069 0.000 1.048 146 V CB -0.451 31.408 31.823 0.061 0.000 0.666 146 V HN 0.292 nan 8.190 nan 0.000 0.456 147 E N -0.173 120.069 120.200 0.071 0.000 2.031 147 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 147 E C 2.234 178.878 176.600 0.073 0.000 0.994 147 E CA 1.438 57.882 56.400 0.074 0.000 0.800 147 E CB -0.376 29.344 29.700 0.033 0.000 0.752 147 E HN 0.731 nan 8.360 nan 0.000 0.447 148 K N 0.295 120.725 120.400 0.050 0.000 2.057 148 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 148 K C 2.458 179.085 176.600 0.046 0.000 1.049 148 K CA 1.152 57.462 56.287 0.038 0.000 0.931 148 K CB -0.327 32.189 32.500 0.027 0.000 0.714 148 K HN 0.255 nan 8.250 nan 0.000 0.440 149 A N 1.317 124.169 122.820 0.054 0.000 1.933 149 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 149 A C 2.020 179.648 177.584 0.072 0.000 1.175 149 A CA 1.253 53.324 52.037 0.056 0.000 0.628 149 A CB -0.449 18.584 19.000 0.056 0.000 0.814 149 A HN 0.171 nan 8.150 nan 0.000 0.444 150 L N -0.667 120.615 121.223 0.099 0.000 2.509 150 L HA 0.170 4.510 4.340 -0.001 0.000 0.222 150 L C 1.416 178.397 176.870 0.186 0.000 1.123 150 L CA -0.005 54.904 54.840 0.115 0.000 0.856 150 L CB -0.485 41.648 42.059 0.123 0.000 0.985 150 L HN 0.354 nan 8.230 nan 0.000 0.456 151 A N 0.731 123.642 122.820 0.151 0.000 2.573 151 A HA 0.303 4.622 4.320 -0.001 0.000 0.250 151 A C 1.365 178.999 177.584 0.083 0.000 1.049 151 A CA 1.050 53.155 52.037 0.113 0.000 0.767 151 A CB -0.479 18.550 19.000 0.049 0.000 0.965 151 A HN 0.619 nan 8.150 nan 0.000 0.514 152 G N 1.451 110.305 108.800 0.091 0.000 2.218 152 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 152 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 152 G C 0.133 175.057 174.900 0.040 0.000 0.994 152 G CA 0.059 45.188 45.100 0.049 0.000 0.637 152 G HN 0.756 nan 8.290 nan 0.000 0.505 153 L N 1.626 122.887 121.223 0.064 0.000 2.439 153 L HA 0.662 5.001 4.340 -0.001 0.000 0.259 153 L C 1.371 178.261 176.870 0.034 0.000 1.129 153 L CA -0.108 54.685 54.840 -0.077 0.000 0.803 153 L CB 1.229 43.107 42.059 -0.301 0.000 1.161 153 L HN 0.371 nan 8.230 nan 0.000 0.462 154 T N -2.966 111.525 114.554 -0.105 0.000 2.943 154 T HA 0.337 4.687 4.350 -0.001 0.000 0.284 154 T C -2.118 172.544 174.700 -0.064 0.000 1.015 154 T CA -1.943 60.149 62.100 -0.013 0.000 1.042 154 T CB 1.769 70.603 68.868 -0.057 0.000 1.055 154 T HN 0.275 nan 8.240 nan 0.000 0.500 155 P HA 0.004 nan 4.420 nan 0.000 0.218 155 P C 1.803 179.042 177.300 -0.101 0.000 1.148 155 P CA 1.839 64.957 63.100 0.029 0.000 0.822 155 P CB -0.188 31.583 31.700 0.118 0.000 0.784 156 E N 0.746 120.893 120.200 -0.089 0.000 2.077 156 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 156 E C 1.920 178.429 176.600 -0.152 0.000 0.989 156 E CA 1.735 58.080 56.400 -0.091 0.000 0.800 156 E CB -1.652 28.011 29.700 -0.062 0.000 0.746 156 E HN 0.571 nan 8.360 nan 0.000 0.452 157 Q N -0.264 119.363 119.800 -0.288 0.000 2.269 157 Q HA 0.049 4.388 4.340 -0.001 0.000 0.201 157 Q C 2.303 177.980 176.000 -0.538 0.000 0.946 157 Q CA 1.221 56.723 55.803 -0.502 0.000 0.877 157 Q CB -0.141 28.008 28.738 -0.981 0.000 0.963 157 Q HN 0.368 nan 8.270 nan 0.000 0.472 158 V N 2.006 121.612 119.914 -0.513 0.000 2.490 158 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 158 V C 2.100 178.064 176.094 -0.216 0.000 1.061 158 V CA 1.962 63.973 62.300 -0.482 0.000 1.064 158 V CB -0.501 30.806 31.823 -0.860 0.000 0.670 158 V HN 0.341 nan 8.190 nan 0.000 0.461 159 K N -0.182 120.128 120.400 -0.150 0.000 2.147 159 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 159 K C 2.050 178.658 176.600 0.013 0.000 1.049 159 K CA 1.356 57.611 56.287 -0.052 0.000 0.936 159 K CB -0.145 32.334 32.500 -0.035 0.000 0.722 159 K HN 0.563 nan 8.250 nan 0.000 0.446 160 Q N -0.034 119.803 119.800 0.061 0.000 2.425 160 Q HA 0.142 4.481 4.340 -0.001 0.000 0.204 160 Q C 0.266 176.384 176.000 0.196 0.000 0.933 160 Q CA -0.241 55.645 55.803 0.139 0.000 0.939 160 Q CB 0.581 29.439 28.738 0.200 0.000 1.044 160 Q HN 0.186 nan 8.270 nan 0.000 0.513 161 A N 0.789 123.759 122.820 0.250 0.000 2.313 161 A HA 0.438 4.758 4.320 -0.001 0.000 0.261 161 A C -0.254 177.397 177.584 0.112 0.000 1.090 161 A CA -0.270 51.911 52.037 0.239 0.000 0.807 161 A CB 0.791 19.949 19.000 0.264 0.000 1.055 161 A HN 0.065 nan 8.150 nan 0.000 0.492 162 V N 2.068 122.038 119.914 0.093 0.000 2.483 162 V HA 0.357 4.477 4.120 -0.001 0.000 0.297 162 V C -0.411 175.720 176.094 0.061 0.000 1.027 162 V CA -0.118 62.229 62.300 0.079 0.000 0.855 162 V CB 1.304 33.187 31.823 0.099 0.000 0.995 162 V HN 0.708 nan 8.190 nan 0.000 0.424 163 I N 3.641 124.244 120.570 0.055 0.000 2.392 163 I HA 0.742 4.912 4.170 -0.001 0.000 0.295 163 I C 0.331 176.479 176.117 0.052 0.000 0.985 163 I CA -0.545 60.788 61.300 0.054 0.000 1.221 163 I CB 1.903 39.939 38.000 0.061 0.000 1.366 163 I HN 0.693 nan 8.210 nan 0.000 0.467 164 A N 6.205 129.045 122.820 0.032 0.000 2.323 164 A HA 0.376 4.695 4.320 -0.001 0.000 0.305 164 A C -1.068 176.510 177.584 -0.011 0.000 1.275 164 A CA -0.397 51.635 52.037 -0.009 0.000 0.804 164 A CB 0.309 19.271 19.000 -0.063 0.000 1.152 164 A HN 0.599 nan 8.150 nan 0.000 0.487 165 Y N 2.158 122.415 120.300 -0.071 0.000 2.393 165 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 165 Y C -0.101 175.681 175.900 -0.197 0.000 1.029 165 Y CA -0.214 57.846 58.100 -0.066 0.000 1.239 165 Y CB 0.622 39.106 38.460 0.040 0.000 1.170 165 Y HN 0.653 nan 8.280 nan 0.000 0.515 166 E N 8.651 128.323 120.200 -0.880 0.000 2.373 166 E HA 0.242 4.592 4.350 -0.001 0.000 0.251 166 E C -2.779 173.262 176.600 -0.932 0.000 0.923 166 E CA -2.242 53.587 56.400 -0.952 0.000 0.798 166 E CB 1.386 30.698 29.700 -0.645 0.000 1.303 166 E HN 0.505 nan 8.360 nan 0.000 0.412 167 P HA 0.008 nan 4.420 nan 0.000 0.261 167 P C 0.732 177.507 177.300 -0.874 0.000 1.203 167 P CA 0.356 62.854 63.100 -1.004 0.000 0.767 167 P CB 0.408 31.142 31.700 -1.609 0.000 0.785 168 I N 3.746 124.034 120.570 -0.470 0.000 2.185 168 I HA -0.258 3.912 4.170 -0.001 0.000 0.246 168 I C 2.056 178.052 176.117 -0.203 0.000 1.088 168 I CA 1.505 62.648 61.300 -0.262 0.000 1.347 168 I CB -0.660 37.298 38.000 -0.070 0.000 1.041 168 I HN 0.559 nan 8.210 nan 0.000 0.415 169 W N 1.256 122.539 121.300 -0.029 0.000 2.468 169 W HA 0.046 4.706 4.660 -0.000 0.000 0.262 169 W C 1.915 178.435 176.519 0.000 0.000 1.241 169 W CA 0.774 58.116 57.345 -0.005 0.000 1.232 169 W CB -0.907 28.563 29.460 0.016 0.000 1.124 169 W HN 0.133 nan 8.180 nan 0.000 0.597 170 A N 0.827 123.348 122.820 -0.499 0.000 2.267 170 A HA 0.244 4.564 4.320 -0.001 0.000 0.213 170 A C 0.885 178.331 177.584 -0.229 0.000 1.192 170 A CA -0.254 51.565 52.037 -0.362 0.000 0.851 170 A CB -0.481 18.093 19.000 -0.710 0.000 0.881 170 A HN 0.167 nan 8.150 nan 0.000 0.494 171 I N 0.829 121.258 120.570 -0.236 0.000 2.505 171 I HA 0.266 4.435 4.170 -0.001 0.000 0.287 171 I C 1.558 177.641 176.117 -0.056 0.000 1.104 171 I CA 0.842 62.047 61.300 -0.158 0.000 1.387 171 I CB 0.324 38.236 38.000 -0.148 0.000 1.404 171 I HN 0.412 nan 8.210 nan 0.000 0.528 172 G N 4.214 112.992 108.800 -0.037 0.000 2.200 172 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.267 172 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.267 172 G C 0.877 175.790 174.900 0.020 0.000 0.993 172 G CA 0.988 46.089 45.100 0.000 0.000 0.701 172 G HN 0.751 nan 8.290 nan 0.000 0.524 173 T N -3.391 111.180 114.554 0.029 0.000 3.065 173 T HA 0.427 4.777 4.350 -0.001 0.000 0.252 173 T C 2.427 177.171 174.700 0.074 0.000 1.099 173 T CA 1.511 63.648 62.100 0.062 0.000 1.063 173 T CB 0.387 69.314 68.868 0.099 0.000 0.948 173 T HN 2.066 nan 8.240 nan 0.000 0.506 174 G N 1.039 109.881 108.800 0.069 0.000 2.225 174 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.254 174 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.254 174 G C 0.322 175.291 174.900 0.114 0.000 0.988 174 G CA 0.278 45.426 45.100 0.081 0.000 0.625 174 G HN 1.122 nan 8.290 nan 0.000 0.527 175 K N 0.766 121.252 120.400 0.144 0.000 2.296 175 K HA 0.794 5.113 4.320 -0.001 0.000 0.257 175 K C 0.466 177.222 176.600 0.260 0.000 1.088 175 K CA 0.550 56.967 56.287 0.216 0.000 0.980 175 K CB 0.346 33.005 32.500 0.265 0.000 1.430 175 K HN 1.662 nan 8.250 nan 0.000 0.441 176 S N 0.053 115.902 115.700 0.248 0.000 2.616 176 S HA 0.562 5.032 4.470 -0.001 0.000 0.277 176 S C 0.631 175.448 174.600 0.362 0.000 1.234 176 S CA -0.181 58.185 58.200 0.276 0.000 1.028 176 S CB 1.524 64.927 63.200 0.338 0.000 0.988 176 S HN 0.710 nan 8.310 nan 0.000 0.522 177 S N 1.047 116.942 115.700 0.326 0.000 2.606 177 S HA 0.391 4.861 4.470 -0.001 0.000 0.257 177 S C 0.492 175.253 174.600 0.267 0.000 1.327 177 S CA -0.093 58.336 58.200 0.381 0.000 0.984 177 S CB -0.266 63.113 63.200 0.299 0.000 0.941 177 S HN 1.086 nan 8.310 nan 0.000 0.576 178 T N 1.091 115.756 114.554 0.186 0.000 2.909 178 T HA 0.400 4.750 4.350 -0.001 0.000 0.289 178 T C -2.128 172.531 174.700 -0.068 0.000 1.005 178 T CA -1.525 60.590 62.100 0.026 0.000 1.084 178 T CB 0.880 69.762 68.868 0.023 0.000 0.975 178 T HN 0.350 nan 8.240 nan 0.000 0.509 179 P HA -0.108 nan 4.420 nan 0.000 0.216 179 P C 1.254 178.493 177.300 -0.102 0.000 1.153 179 P CA 1.083 63.952 63.100 -0.385 0.000 0.858 179 P CB 0.095 31.478 31.700 -0.527 0.000 0.789 180 E N -0.464 119.689 120.200 -0.077 0.000 2.038 180 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 180 E C 1.856 178.469 176.600 0.021 0.000 1.000 180 E CA 1.657 58.044 56.400 -0.022 0.000 0.803 180 E CB -1.248 28.440 29.700 -0.021 0.000 0.750 180 E HN 0.314 nan 8.360 nan 0.000 0.448 181 D N -0.050 120.378 120.400 0.046 0.000 2.104 181 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 181 D C 1.840 178.211 176.300 0.119 0.000 0.994 181 D CA 1.832 55.887 54.000 0.092 0.000 0.830 181 D CB -0.252 40.636 40.800 0.147 0.000 0.959 181 D HN 0.172 nan 8.370 nan 0.000 0.452 182 A N -0.061 122.848 122.820 0.148 0.000 1.940 182 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 182 A C 2.116 179.789 177.584 0.148 0.000 1.176 182 A CA 1.951 54.113 52.037 0.209 0.000 0.631 182 A CB -1.019 18.032 19.000 0.085 0.000 0.814 182 A HN 0.403 nan 8.150 nan 0.000 0.446 183 N N -0.170 118.590 118.700 0.100 0.000 2.244 183 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 183 N C 1.791 177.331 175.510 0.050 0.000 1.016 183 N CA 1.715 54.810 53.050 0.076 0.000 0.866 183 N CB -0.141 38.374 38.487 0.047 0.000 0.980 183 N HN 0.360 nan 8.380 nan 0.000 0.430 184 S N -0.758 114.964 115.700 0.037 0.000 2.345 184 S HA -0.072 4.398 4.470 -0.001 0.000 0.220 184 S C 2.038 176.639 174.600 0.002 0.000 1.031 184 S CA 1.150 59.363 58.200 0.021 0.000 0.996 184 S CB -0.421 62.787 63.200 0.013 0.000 0.882 184 S HN 0.177 nan 8.310 nan 0.000 0.445 185 V N 1.228 121.105 119.914 -0.062 0.000 2.295 185 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 185 V C 2.487 178.486 176.094 -0.157 0.000 1.049 185 V CA 1.540 63.710 62.300 -0.216 0.000 1.024 185 V CB -0.965 30.457 31.823 -0.669 0.000 0.648 185 V HN 0.580 nan 8.190 nan 0.000 0.447 186 C N 0.787 120.040 119.300 -0.078 0.000 2.440 186 C HA -0.018 4.441 4.460 -0.001 0.000 0.278 186 C C 2.928 177.936 174.990 0.029 0.000 1.295 186 C CA 0.666 59.691 59.018 0.012 0.000 1.738 186 C CB -1.677 26.122 27.740 0.100 0.000 1.987 186 C HN 0.696 nan 8.230 nan 0.000 0.492 187 G N -0.591 108.233 108.800 0.041 0.000 2.418 187 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 187 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 187 G C 1.281 176.216 174.900 0.058 0.000 1.158 187 G CA 1.432 46.561 45.100 0.048 0.000 0.771 187 G HN 0.662 nan 8.290 nan 0.000 0.545 188 H N 0.788 119.840 119.070 -0.030 0.000 2.321 188 H HA 0.033 4.589 4.556 -0.001 0.000 0.300 188 H C 2.514 177.833 175.328 -0.016 0.000 1.087 188 H CA 1.608 57.640 56.048 -0.027 0.000 1.319 188 H CB -0.257 29.476 29.762 -0.049 0.000 1.379 188 H HN 0.336 nan 8.280 nan 0.000 0.501 189 I N 0.002 120.530 120.570 -0.071 0.000 2.127 189 I HA -0.323 3.847 4.170 -0.001 0.000 0.241 189 I C 2.799 178.873 176.117 -0.072 0.000 1.075 189 I CA 1.744 62.989 61.300 -0.092 0.000 1.334 189 I CB -0.425 37.568 38.000 -0.012 0.000 1.040 189 I HN 0.266 nan 8.210 nan 0.000 0.405 190 R N 0.644 121.129 120.500 -0.026 0.000 2.117 190 R HA -0.177 4.162 4.340 -0.001 0.000 0.243 190 R C 2.412 178.701 176.300 -0.018 0.000 1.143 190 R CA 1.913 58.011 56.100 -0.003 0.000 0.968 190 R CB -0.083 30.226 30.300 0.016 0.000 0.863 190 R HN 0.273 nan 8.270 nan 0.000 0.444 191 S N -0.248 115.417 115.700 -0.057 0.000 2.368 191 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 191 S C 1.909 176.456 174.600 -0.089 0.000 1.029 191 S CA 1.306 59.467 58.200 -0.064 0.000 0.988 191 S CB -0.082 63.076 63.200 -0.069 0.000 0.838 191 S HN 0.157 nan 8.310 nan 0.000 0.462 192 V N 1.550 121.361 119.914 -0.172 0.000 2.332 192 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 192 V C 2.286 178.377 176.094 -0.005 0.000 1.055 192 V CA 1.423 63.643 62.300 -0.134 0.000 1.038 192 V CB -0.778 30.937 31.823 -0.181 0.000 0.651 192 V HN 0.336 nan 8.190 nan 0.000 0.450 193 V N -0.547 119.398 119.914 0.051 0.000 2.490 193 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 193 V C 2.614 178.827 176.094 0.197 0.000 1.061 193 V CA 2.272 64.692 62.300 0.199 0.000 1.064 193 V CB -0.456 31.437 31.823 0.117 0.000 0.670 193 V HN 0.600 nan 8.190 nan 0.000 0.461 194 S N 0.048 115.794 115.700 0.075 0.000 2.357 194 S HA -0.171 4.298 4.470 -0.001 0.000 0.221 194 S C 2.380 176.986 174.600 0.010 0.000 1.031 194 S CA 1.693 59.923 58.200 0.050 0.000 0.982 194 S CB -0.251 62.961 63.200 0.021 0.000 0.853 194 S HN 0.614 nan 8.310 nan 0.000 0.458 195 R N 0.779 121.265 120.500 -0.024 0.000 2.241 195 R HA 0.211 4.551 4.340 -0.001 0.000 0.224 195 R C 2.068 178.298 176.300 -0.117 0.000 1.101 195 R CA 1.583 57.648 56.100 -0.058 0.000 0.995 195 R CB -1.257 29.008 30.300 -0.058 0.000 0.870 195 R HN 0.624 nan 8.270 nan 0.000 0.463 196 L N -2.766 118.359 121.223 -0.163 0.000 2.500 196 L HA 0.356 4.695 4.340 -0.001 0.000 0.219 196 L C 0.966 177.404 176.870 -0.720 0.000 1.057 196 L CA 0.458 55.024 54.840 -0.457 0.000 0.854 196 L CB 0.503 42.212 42.059 -0.584 0.000 1.078 196 L HN 0.315 nan 8.230 nan 0.000 0.480 197 F N 0.012 119.941 119.950 -0.036 0.000 2.729 197 F HA 0.499 5.026 4.527 -0.000 0.000 0.315 197 F C 1.073 176.854 175.800 -0.031 0.000 1.102 197 F CA -0.150 57.827 58.000 -0.038 0.000 1.204 197 F CB 0.562 39.536 39.000 -0.044 0.000 1.052 197 F HN 0.021 nan 8.300 nan 0.000 0.551 198 G N 1.851 110.698 108.800 0.077 0.000 2.758 198 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 198 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 198 G C -1.937 172.999 174.900 0.060 0.000 1.389 198 G CA -0.538 44.592 45.100 0.050 0.000 0.845 198 G HN 0.014 nan 8.290 nan 0.000 0.572 199 P HA -0.009 nan 4.420 nan 0.000 0.219 199 P C 1.690 179.009 177.300 0.031 0.000 1.150 199 P CA 2.611 65.729 63.100 0.031 0.000 0.814 199 P CB -0.153 31.558 31.700 0.020 0.000 0.787 200 E N 0.760 120.978 120.200 0.030 0.000 2.118 200 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 200 E C 2.188 178.802 176.600 0.024 0.000 0.992 200 E CA 1.849 58.263 56.400 0.024 0.000 0.804 200 E CB -1.453 28.259 29.700 0.021 0.000 0.741 200 E HN 0.396 nan 8.360 nan 0.000 0.458 201 A N 0.297 123.139 122.820 0.036 0.000 1.935 201 A HA 0.484 4.803 4.320 -0.001 0.000 0.214 201 A C 2.771 180.366 177.584 0.018 0.000 1.178 201 A CA 1.685 53.733 52.037 0.018 0.000 0.640 201 A CB -0.375 18.645 19.000 0.033 0.000 0.825 201 A HN 0.950 nan 8.150 nan 0.000 0.447 202 A N -0.363 122.483 122.820 0.043 0.000 2.015 202 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 202 A C 1.901 179.501 177.584 0.026 0.000 1.163 202 A CA 1.768 53.828 52.037 0.038 0.000 0.646 202 A CB -0.389 18.637 19.000 0.044 0.000 0.806 202 A HN 0.385 nan 8.150 nan 0.000 0.448 203 E N -1.279 118.936 120.200 0.024 0.000 2.385 203 E HA 0.273 4.623 4.350 -0.001 0.000 0.194 203 E C 2.052 178.665 176.600 0.021 0.000 1.013 203 E CA 0.651 57.064 56.400 0.022 0.000 0.866 203 E CB 0.147 29.859 29.700 0.020 0.000 0.832 203 E HN 0.783 nan 8.360 nan 0.000 0.500 204 A N 0.267 123.097 122.820 0.017 0.000 1.973 204 A HA 0.349 4.669 4.320 -0.001 0.000 0.210 204 A C 1.304 178.899 177.584 0.019 0.000 1.200 204 A CA -0.193 51.854 52.037 0.016 0.000 0.707 204 A CB -0.104 18.902 19.000 0.010 0.000 0.862 204 A HN 0.440 nan 8.150 nan 0.000 0.461 205 I N 1.465 122.040 120.570 0.010 0.000 2.775 205 I HA 0.010 4.180 4.170 -0.001 0.000 0.290 205 I C -0.199 175.937 176.117 0.031 0.000 1.203 205 I CA -0.031 61.276 61.300 0.013 0.000 1.433 205 I CB 0.415 38.409 38.000 -0.009 0.000 1.354 205 I HN 0.288 nan 8.210 nan 0.000 0.579 206 R N 7.858 128.383 120.500 0.043 0.000 2.312 206 R HA 0.586 4.926 4.340 -0.001 0.000 0.311 206 R C -0.993 175.340 176.300 0.056 0.000 1.004 206 R CA -0.610 55.520 56.100 0.051 0.000 0.902 206 R CB 1.355 31.689 30.300 0.056 0.000 1.073 206 R HN 0.567 nan 8.270 nan 0.000 0.457 207 I N 3.025 123.633 120.570 0.063 0.000 2.389 207 I HA 0.225 4.395 4.170 -0.001 0.000 0.288 207 I C -0.074 176.098 176.117 0.092 0.000 0.999 207 I CA -0.702 60.645 61.300 0.078 0.000 1.129 207 I CB 1.847 39.898 38.000 0.085 0.000 1.288 207 I HN 0.417 nan 8.210 nan 0.000 0.444 208 Q N 4.245 124.092 119.800 0.078 0.000 2.204 208 Q HA 0.436 4.775 4.340 -0.001 0.000 0.254 208 Q C -1.308 174.744 176.000 0.087 0.000 0.981 208 Q CA -0.785 55.056 55.803 0.064 0.000 0.897 208 Q CB 2.506 31.242 28.738 -0.004 0.000 1.273 208 Q HN 0.518 nan 8.270 nan 0.000 0.464 209 Y N -0.583 119.683 120.300 -0.057 0.000 2.420 209 Y HA 0.681 5.231 4.550 -0.000 0.000 0.334 209 Y C -0.500 175.234 175.900 -0.275 0.000 1.094 209 Y CA -0.635 57.374 58.100 -0.152 0.000 1.126 209 Y CB 1.679 39.979 38.460 -0.267 0.000 1.217 209 Y HN 0.616 nan 8.280 nan 0.000 0.462 210 G N 1.303 109.179 108.800 -1.540 0.000 2.682 210 G HA2 0.559 4.518 3.960 -0.001 0.000 0.300 210 G HA3 0.559 4.518 3.960 -0.001 0.000 0.300 210 G C -0.825 173.277 174.900 -1.330 0.000 1.391 210 G CA -0.606 43.815 45.100 -1.132 0.000 0.990 210 G HN 1.466 nan 8.290 nan 0.000 0.501 211 G N -0.073 108.253 108.800 -0.789 0.000 2.951 211 G HA2 0.399 4.359 3.960 -0.001 0.000 0.508 211 G HA3 0.399 4.359 3.960 -0.001 0.000 0.508 211 G C 0.408 175.165 174.900 -0.237 0.000 1.203 211 G CA 0.194 44.990 45.100 -0.507 0.000 1.209 211 G HN 1.895 nan 8.290 nan 0.000 0.552 212 S N -1.850 113.779 115.700 -0.118 0.000 3.521 212 S HA -0.229 4.241 4.470 -0.001 0.000 0.328 212 S C 1.016 175.647 174.600 0.051 0.000 1.165 212 S CA 0.853 59.054 58.200 0.001 0.000 0.941 212 S CB -1.381 61.854 63.200 0.059 0.000 0.951 212 S HN 1.794 nan 8.310 nan 0.000 0.539 213 V N 1.081 120.985 119.914 -0.015 0.000 2.572 213 V HA 0.366 4.486 4.120 -0.001 0.000 0.291 213 V C 0.498 176.641 176.094 0.082 0.000 1.039 213 V CA 0.542 62.867 62.300 0.042 0.000 1.055 213 V CB 1.360 33.148 31.823 -0.058 0.000 0.969 213 V HN 0.275 nan 8.190 nan 0.000 0.482 214 K N 5.181 125.661 120.400 0.134 0.000 2.395 214 K HA 0.507 4.827 4.320 -0.001 0.000 0.245 214 K C -2.058 174.605 176.600 0.104 0.000 1.017 214 K CA -1.913 54.438 56.287 0.107 0.000 0.852 214 K CB 1.675 34.237 32.500 0.103 0.000 1.311 214 K HN 0.108 nan 8.250 nan 0.000 0.452 215 P HA -0.157 nan 4.420 nan 0.000 0.218 215 P C -0.046 177.291 177.300 0.061 0.000 1.148 215 P CA 1.261 64.396 63.100 0.059 0.000 0.822 215 P CB 0.181 31.907 31.700 0.043 0.000 0.784 216 D N -1.521 118.919 120.400 0.067 0.000 2.349 216 D HA -0.046 4.593 4.640 -0.001 0.000 0.224 216 D C 0.714 177.056 176.300 0.070 0.000 1.029 216 D CA 0.553 54.587 54.000 0.057 0.000 0.879 216 D CB -0.493 40.336 40.800 0.048 0.000 0.906 216 D HN 0.308 nan 8.370 nan 0.000 0.528 217 N N -0.172 118.598 118.700 0.117 0.000 2.067 217 N HA 0.009 4.749 4.740 -0.001 0.000 0.227 217 N C 1.402 177.066 175.510 0.257 0.000 1.348 217 N CA -0.425 52.712 53.050 0.145 0.000 0.879 217 N CB -0.643 37.973 38.487 0.214 0.000 1.109 217 N HN 0.135 nan 8.380 nan 0.000 0.501 218 I N 0.888 121.606 120.570 0.247 0.000 2.226 218 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 218 I C 2.656 178.903 176.117 0.217 0.000 1.100 218 I CA 1.746 63.218 61.300 0.286 0.000 1.374 218 I CB -0.109 37.981 38.000 0.149 0.000 1.057 218 I HN 0.362 nan 8.210 nan 0.000 0.413 219 R N 0.496 121.061 120.500 0.108 0.000 2.096 219 R HA -0.219 4.120 4.340 -0.001 0.000 0.235 219 R C 1.716 178.028 176.300 0.019 0.000 1.127 219 R CA 2.017 58.150 56.100 0.056 0.000 0.968 219 R CB -1.762 28.553 30.300 0.024 0.000 0.861 219 R HN 0.547 nan 8.270 nan 0.000 0.440 220 D N -0.617 119.756 120.400 -0.045 0.000 2.219 220 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 220 D C 1.444 177.581 176.300 -0.271 0.000 0.970 220 D CA 1.017 54.900 54.000 -0.195 0.000 0.851 220 D CB -0.158 40.444 40.800 -0.330 0.000 0.943 220 D HN 0.505 nan 8.370 nan 0.000 0.488 221 F N 0.488 120.437 119.950 -0.000 0.000 2.262 221 F HA 0.118 4.645 4.527 -0.000 0.000 0.292 221 F C 2.379 178.194 175.800 0.025 0.000 1.081 221 F CA 0.261 58.261 58.000 0.000 0.000 1.355 221 F CB -0.465 38.561 39.000 0.043 0.000 1.069 221 F HN -0.147 nan 8.300 nan 0.000 0.506 222 L N -0.408 120.939 121.223 0.207 0.000 2.191 222 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 222 L C 2.628 179.542 176.870 0.074 0.000 1.103 222 L CA 0.955 55.871 54.840 0.126 0.000 0.769 222 L CB -0.933 41.181 42.059 0.093 0.000 0.908 222 L HN 0.141 nan 8.230 nan 0.000 0.438 223 A N -1.025 121.821 122.820 0.043 0.000 1.933 223 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 223 A C 1.223 178.817 177.584 0.017 0.000 1.175 223 A CA 0.813 52.858 52.037 0.014 0.000 0.628 223 A CB -0.291 18.700 19.000 -0.016 0.000 0.814 223 A HN 0.313 nan 8.150 nan 0.000 0.444 224 Q N -0.984 118.830 119.800 0.024 0.000 2.315 224 Q HA 0.212 4.552 4.340 -0.001 0.000 0.289 224 Q C 1.468 177.495 176.000 0.046 0.000 1.044 224 Q CA 0.789 56.610 55.803 0.031 0.000 0.920 224 Q CB 0.273 29.041 28.738 0.051 0.000 1.214 224 Q HN 0.647 nan 8.270 nan 0.000 0.392 225 Q N 2.827 122.648 119.800 0.035 0.000 2.167 225 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 225 Q C 1.391 177.419 176.000 0.047 0.000 0.970 225 Q CA 1.443 57.268 55.803 0.036 0.000 0.855 225 Q CB -0.136 28.618 28.738 0.027 0.000 0.911 225 Q HN 0.527 nan 8.270 nan 0.000 0.438 226 Q N -0.875 118.958 119.800 0.056 0.000 2.425 226 Q HA 0.291 4.631 4.340 -0.001 0.000 0.204 226 Q C 0.105 176.157 176.000 0.087 0.000 0.933 226 Q CA 0.195 56.037 55.803 0.064 0.000 0.939 226 Q CB 0.494 29.268 28.738 0.061 0.000 1.044 226 Q HN 0.717 nan 8.270 nan 0.000 0.513 227 I N 2.050 122.683 120.570 0.105 0.000 2.307 227 I HA 0.122 4.291 4.170 -0.001 0.000 0.289 227 I C 0.153 176.336 176.117 0.110 0.000 1.021 227 I CA -0.234 61.149 61.300 0.138 0.000 1.224 227 I CB 1.147 39.270 38.000 0.204 0.000 1.376 227 I HN -0.173 nan 8.210 nan 0.000 0.470 228 D N 5.517 125.972 120.400 0.092 0.000 2.340 228 D HA 0.278 4.917 4.640 -0.001 0.000 0.217 228 D C 0.774 177.110 176.300 0.061 0.000 1.081 228 D CA 0.295 54.336 54.000 0.069 0.000 0.842 228 D CB 1.243 42.077 40.800 0.057 0.000 0.934 228 D HN 0.794 nan 8.370 nan 0.000 0.511 229 G N -0.025 108.820 108.800 0.074 0.000 2.333 229 G HA2 0.483 4.443 3.960 -0.001 0.000 0.288 229 G HA3 0.483 4.443 3.960 -0.001 0.000 0.288 229 G C -1.914 173.014 174.900 0.047 0.000 1.286 229 G CA -0.182 44.947 45.100 0.049 0.000 0.865 229 G HN 0.234 nan 8.290 nan 0.000 0.506 230 A N -0.878 121.944 122.820 0.003 0.000 2.549 230 A HA 0.796 5.115 4.320 -0.001 0.000 0.297 230 A C -1.300 176.239 177.584 -0.074 0.000 1.061 230 A CA -0.487 51.524 52.037 -0.043 0.000 0.690 230 A CB 1.812 20.794 19.000 -0.029 0.000 1.287 230 A HN 1.440 nan 8.150 nan 0.000 0.402 231 L N 2.850 123.992 121.223 -0.135 0.000 2.262 231 L HA 0.600 4.940 4.340 -0.001 0.000 0.288 231 L C -1.259 175.541 176.870 -0.116 0.000 1.035 231 L CA -0.632 54.141 54.840 -0.112 0.000 0.820 231 L CB 1.064 43.045 42.059 -0.130 0.000 1.204 231 L HN 0.520 nan 8.230 nan 0.000 0.424 232 V N 4.813 124.705 119.914 -0.036 0.000 2.459 232 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 232 V C 0.760 176.878 176.094 0.040 0.000 1.029 232 V CA -0.273 62.026 62.300 -0.001 0.000 0.874 232 V CB 1.280 33.141 31.823 0.063 0.000 0.985 232 V HN 0.885 nan 8.190 nan 0.000 0.438 233 G N 2.826 111.641 108.800 0.025 0.000 2.593 233 G HA2 0.291 4.251 3.960 -0.001 0.000 0.212 233 G HA3 0.291 4.251 3.960 -0.001 0.000 0.212 233 G C 1.417 176.366 174.900 0.081 0.000 1.934 233 G CA 0.587 45.713 45.100 0.043 0.000 0.861 233 G HN 0.925 nan 8.290 nan 0.000 0.629 234 G N 1.005 109.837 108.800 0.053 0.000 2.505 234 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.220 234 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.220 234 G C 1.810 176.762 174.900 0.086 0.000 1.145 234 G CA 1.786 46.919 45.100 0.056 0.000 0.761 234 G HN 0.908 nan 8.290 nan 0.000 0.571 235 A N 0.507 123.387 122.820 0.101 0.000 2.255 235 A HA 0.314 4.634 4.320 -0.001 0.000 0.206 235 A C 2.320 180.038 177.584 0.224 0.000 1.193 235 A CA 1.691 53.807 52.037 0.131 0.000 0.794 235 A CB -0.290 18.774 19.000 0.107 0.000 0.794 235 A HN 0.719 nan 8.150 nan 0.000 0.481 236 S N -1.227 114.638 115.700 0.275 0.000 2.523 236 S HA 0.184 4.654 4.470 -0.001 0.000 0.217 236 S C 1.472 176.358 174.600 0.477 0.000 0.996 236 S CA 0.109 58.593 58.200 0.474 0.000 0.921 236 S CB -0.457 63.011 63.200 0.447 0.000 0.829 236 S HN 0.415 nan 8.310 nan 0.000 0.495 237 L N 0.877 122.229 121.223 0.215 0.000 2.156 237 L HA 0.143 4.482 4.340 -0.001 0.000 0.208 237 L C 0.788 177.759 176.870 0.168 0.000 1.095 237 L CA 0.821 55.631 54.840 -0.049 0.000 0.770 237 L CB -0.391 41.600 42.059 -0.114 0.000 0.914 237 L HN 0.323 nan 8.230 nan 0.000 0.439 238 E N 0.182 120.512 120.200 0.217 0.000 2.227 238 E HA 0.130 4.480 4.350 -0.001 0.000 0.282 238 E C -1.745 174.907 176.600 0.087 0.000 1.015 238 E CA -1.838 54.639 56.400 0.129 0.000 0.823 238 E CB 1.344 31.079 29.700 0.059 0.000 1.081 238 E HN -0.087 nan 8.360 nan 0.000 0.396 239 P HA -0.194 nan 4.420 nan 0.000 0.215 239 P C 1.169 178.368 177.300 -0.168 0.000 1.157 239 P CA 1.835 64.559 63.100 -0.627 0.000 0.868 239 P CB 0.235 31.561 31.700 -0.624 0.000 0.788 240 A N -0.727 122.033 122.820 -0.100 0.000 1.902 240 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 240 A C 2.530 180.123 177.584 0.016 0.000 1.181 240 A CA 2.333 54.344 52.037 -0.043 0.000 0.623 240 A CB -1.688 17.285 19.000 -0.044 0.000 0.818 240 A HN 0.217 nan 8.150 nan 0.000 0.443 241 S N -1.597 114.138 115.700 0.058 0.000 2.368 241 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 241 S C 1.779 176.466 174.600 0.146 0.000 1.029 241 S CA 1.548 59.805 58.200 0.095 0.000 0.988 241 S CB -0.533 62.738 63.200 0.118 0.000 0.838 241 S HN 0.571 nan 8.310 nan 0.000 0.462 242 F N 2.071 122.075 119.950 0.091 0.000 2.161 242 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 242 F C 1.808 177.659 175.800 0.085 0.000 1.089 242 F CA 1.399 59.493 58.000 0.156 0.000 1.282 242 F CB -0.383 38.827 39.000 0.349 0.000 1.010 242 F HN 0.202 nan 8.300 nan 0.000 0.485 243 L N -0.287 120.945 121.223 0.016 0.000 2.083 243 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 243 L C 2.489 179.291 176.870 -0.114 0.000 1.083 243 L CA 1.354 56.146 54.840 -0.080 0.000 0.752 243 L CB -0.715 41.344 42.059 0.001 0.000 0.899 243 L HN 0.235 nan 8.230 nan 0.000 0.433 244 Q N -0.234 119.526 119.800 -0.066 0.000 2.079 244 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 244 Q C 2.372 178.327 176.000 -0.074 0.000 0.974 244 Q CA 1.201 56.975 55.803 -0.049 0.000 0.840 244 Q CB -0.080 28.651 28.738 -0.013 0.000 0.898 244 Q HN 0.513 nan 8.270 nan 0.000 0.430 245 L N -0.227 120.930 121.223 -0.110 0.000 2.017 245 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 245 L C 2.296 179.059 176.870 -0.177 0.000 1.073 245 L CA 0.903 55.671 54.840 -0.120 0.000 0.745 245 L CB -0.467 41.514 42.059 -0.131 0.000 0.894 245 L HN 0.082 nan 8.230 nan 0.000 0.432 246 V N -0.660 119.060 119.914 -0.322 0.000 2.667 246 V HA -0.191 3.928 4.120 -0.001 0.000 0.252 246 V C 2.387 178.395 176.094 -0.142 0.000 1.065 246 V CA 1.374 63.505 62.300 -0.281 0.000 1.083 246 V CB -0.327 31.241 31.823 -0.425 0.000 0.692 246 V HN 0.371 nan 8.190 nan 0.000 0.468 247 E N 1.108 121.240 120.200 -0.113 0.000 2.150 247 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 247 E C 2.148 178.726 176.600 -0.037 0.000 0.985 247 E CA 1.274 57.640 56.400 -0.057 0.000 0.814 247 E CB -0.404 29.271 29.700 -0.041 0.000 0.752 247 E HN 0.521 nan 8.360 nan 0.000 0.466 248 A N -0.061 122.737 122.820 -0.037 0.000 2.125 248 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 248 A C 2.292 179.871 177.584 -0.007 0.000 1.156 248 A CA 1.432 53.462 52.037 -0.012 0.000 0.671 248 A CB -0.993 18.009 19.000 0.003 0.000 0.794 248 A HN 0.373 nan 8.150 nan 0.000 0.459 249 G N -0.367 108.419 108.800 -0.023 0.000 2.422 249 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 249 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 249 G C 1.711 176.608 174.900 -0.005 0.000 1.140 249 G CA 0.702 45.794 45.100 -0.014 0.000 0.775 249 G HN 0.585 nan 8.290 nan 0.000 0.545 250 R N -0.458 120.038 120.500 -0.008 0.000 2.096 250 R HA 0.151 4.491 4.340 -0.001 0.000 0.235 250 R C 1.230 177.532 176.300 0.003 0.000 1.127 250 R CA 1.460 57.559 56.100 -0.001 0.000 0.968 250 R CB -0.470 29.828 30.300 -0.003 0.000 0.861 250 R HN 0.647 nan 8.270 nan 0.000 0.440 251 H N 0.000 119.072 119.070 0.004 0.000 2.539 251 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 251 H CA 0.000 nan 56.048 nan 0.000 1.023 251 H CB 0.000 nan 29.762 nan 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496