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 2ia2_1_C DATA FIRST_RESID 17 DATA SEQUENCE VQSLARGLAV IRCFDHRNQR RTLSDVARAT DLTRATARRF LLTLVELGYV DATA SEQUENCE ATDGSAFWLT PRVLELGYSY LSSLSLPEVA QPHLEKLSHK VHESSSVSIL DATA SEQUENCE DGADIVYVAR VPVSRIXTVG ITIGTRLPAY ATSXGRVLLA GLPDDELDAY DATA SEQUENCE LEKLDIQRLT ERTITARDEL KAAILAVRAD GICVLDQELE AGLRSXAAPI DATA SEQUENCE RGASGLTVAA VNISTPAARY SLEDLHSDLI PSLRVTATDI EQDLATV 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.114 176.094 0.034 0.000 1.182 17 V CA 0.000 62.317 62.300 0.028 0.000 1.235 17 V CB 0.000 31.840 31.823 0.029 0.000 1.184 18 Q N 0.831 120.654 119.800 0.038 0.000 2.124 18 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 18 Q C 2.117 178.160 176.000 0.072 0.000 0.977 18 Q CA 2.229 58.054 55.803 0.037 0.000 0.850 18 Q CB 0.178 28.938 28.738 0.037 0.000 0.901 18 Q HN 0.839 nan 8.270 nan 0.000 0.429 19 S N 0.848 116.635 115.700 0.144 0.000 2.372 19 S HA -0.209 4.260 4.470 -0.001 0.000 0.227 19 S C 1.725 176.475 174.600 0.249 0.000 1.044 19 S CA 1.281 59.666 58.200 0.310 0.000 1.050 19 S CB -0.371 62.967 63.200 0.230 0.000 0.901 19 S HN 0.315 nan 8.310 nan 0.000 0.447 20 L N 1.846 123.141 121.223 0.119 0.000 2.005 20 L HA 0.060 4.399 4.340 -0.001 0.000 0.207 20 L C 2.470 179.338 176.870 -0.003 0.000 1.072 20 L CA 1.892 56.772 54.840 0.066 0.000 0.744 20 L CB -1.395 40.689 42.059 0.041 0.000 0.895 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 A N -0.281 122.525 122.820 -0.023 0.000 1.884 21 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 21 A C 2.458 179.963 177.584 -0.131 0.000 1.197 21 A CA 2.317 54.317 52.037 -0.061 0.000 0.637 21 A CB -0.666 18.305 19.000 -0.049 0.000 0.827 21 A HN 0.512 nan 8.150 nan 0.000 0.450 22 R N -1.276 119.095 120.500 -0.214 0.000 2.075 22 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 22 R C 2.440 178.384 176.300 -0.594 0.000 1.126 22 R CA 1.075 56.908 56.100 -0.446 0.000 0.963 22 R CB -0.623 29.280 30.300 -0.661 0.000 0.858 22 R HN 0.561 nan 8.270 nan 0.000 0.435 23 G N 1.006 109.532 108.800 -0.457 0.000 2.418 23 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 23 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 23 G C 1.427 176.271 174.900 -0.094 0.000 1.158 23 G CA 0.383 45.388 45.100 -0.157 0.000 0.771 23 G HN 0.130 nan 8.290 nan 0.000 0.545 24 L N 0.623 121.794 121.223 -0.088 0.000 2.141 24 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 24 L C 3.371 180.200 176.870 -0.069 0.000 1.094 24 L CA 0.823 55.623 54.840 -0.067 0.000 0.763 24 L CB -0.304 41.721 42.059 -0.056 0.000 0.908 24 L HN 0.306 nan 8.230 nan 0.000 0.437 25 A N -0.324 122.429 122.820 -0.111 0.000 1.933 25 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 25 A C 2.327 179.856 177.584 -0.091 0.000 1.175 25 A CA 1.642 53.615 52.037 -0.107 0.000 0.628 25 A CB -0.709 18.205 19.000 -0.143 0.000 0.814 25 A HN 0.191 nan 8.150 nan 0.000 0.444 26 V N 0.422 120.272 119.914 -0.106 0.000 2.261 26 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 26 V C 2.435 178.603 176.094 0.122 0.000 1.047 26 V CA 2.120 64.400 62.300 -0.033 0.000 1.015 26 V CB -0.758 31.053 31.823 -0.020 0.000 0.642 26 V HN 0.589 nan 8.190 nan 0.000 0.446 27 I N -0.546 120.097 120.570 0.122 0.000 2.151 27 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 27 I C 2.747 178.993 176.117 0.215 0.000 1.080 27 I CA 1.471 62.886 61.300 0.191 0.000 1.339 27 I CB -0.545 37.477 38.000 0.036 0.000 1.039 27 I HN 0.216 nan 8.210 nan 0.000 0.409 28 R N 0.786 121.338 120.500 0.086 0.000 2.200 28 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 28 R C 2.165 178.495 176.300 0.050 0.000 1.127 28 R CA 1.567 57.701 56.100 0.057 0.000 0.989 28 R CB -1.078 29.224 30.300 0.004 0.000 0.869 28 R HN 0.619 nan 8.270 nan 0.000 0.459 29 C N -1.025 118.276 119.300 0.001 0.000 2.613 29 C HA 0.329 4.788 4.460 -0.001 0.000 0.273 29 C C 0.525 175.383 174.990 -0.219 0.000 1.304 29 C CA -1.124 57.818 59.018 -0.126 0.000 1.702 29 C CB -1.621 25.989 27.740 -0.217 0.000 1.792 29 C HN -0.027 nan 8.230 nan 0.000 0.588 30 F N 2.880 122.850 119.950 0.034 0.000 2.404 30 F HA 0.581 5.107 4.527 -0.001 0.000 0.339 30 F C 0.265 176.100 175.800 0.057 0.000 1.105 30 F CA -0.132 57.903 58.000 0.058 0.000 1.087 30 F CB 1.048 40.096 39.000 0.080 0.000 1.143 30 F HN 0.358 nan 8.300 nan 0.000 0.491 31 D N -1.416 119.120 120.400 0.226 0.000 2.664 31 D HA 0.162 4.802 4.640 -0.001 0.000 0.292 31 D C 0.423 176.825 176.300 0.169 0.000 1.214 31 D CA -0.665 53.439 54.000 0.173 0.000 0.932 31 D CB 0.301 41.175 40.800 0.122 0.000 1.420 31 D HN 0.487 nan 8.370 nan 0.000 0.471 32 H N -0.970 118.146 119.070 0.076 0.000 2.394 32 H HA -0.132 4.424 4.556 -0.001 0.000 0.297 32 H C 2.200 177.560 175.328 0.055 0.000 1.113 32 H CA 3.717 59.800 56.048 0.058 0.000 1.277 32 H CB 0.252 30.034 29.762 0.034 0.000 1.370 32 H HN 0.428 nan 8.280 nan 0.000 0.506 33 R N 0.366 120.952 120.500 0.144 0.000 2.119 33 R HA 0.105 4.444 4.340 -0.001 0.000 0.222 33 R C 0.797 177.127 176.300 0.049 0.000 1.088 33 R CA 1.318 57.468 56.100 0.085 0.000 0.984 33 R CB -0.394 29.958 30.300 0.086 0.000 0.884 33 R HN 0.413 nan 8.270 nan 0.000 0.447 34 N N 0.779 119.523 118.700 0.073 0.000 2.918 34 N HA 0.136 4.876 4.740 -0.001 0.000 0.270 34 N C -0.251 175.383 175.510 0.207 0.000 1.536 34 N CA -0.170 52.931 53.050 0.085 0.000 0.877 34 N CB 1.550 40.050 38.487 0.021 0.000 1.190 34 N HN 0.513 nan 8.380 nan 0.000 0.492 35 Q N 0.072 119.989 119.800 0.196 0.000 2.250 35 Q HA 0.133 4.473 4.340 -0.001 0.000 0.200 35 Q C 0.103 176.358 176.000 0.424 0.000 0.941 35 Q CA 0.728 56.698 55.803 0.279 0.000 0.872 35 Q CB 0.635 29.425 28.738 0.087 0.000 0.965 35 Q HN 0.206 nan 8.270 nan 0.000 0.480 36 R N 1.087 121.775 120.500 0.315 0.000 2.343 36 R HA 0.401 4.741 4.340 -0.001 0.000 0.320 36 R C -0.553 175.946 176.300 0.331 0.000 0.956 36 R CA -0.378 55.946 56.100 0.374 0.000 0.836 36 R CB 1.314 31.733 30.300 0.199 0.000 1.151 36 R HN -0.081 nan 8.270 nan 0.000 0.450 37 R N 1.105 121.876 120.500 0.453 0.000 2.750 37 R HA 0.331 4.671 4.340 -0.001 0.000 0.281 37 R C -0.124 176.398 176.300 0.371 0.000 0.972 37 R CA -0.712 55.546 56.100 0.264 0.000 0.912 37 R CB 2.219 32.522 30.300 0.005 0.000 1.187 37 R HN 0.708 nan 8.270 nan 0.000 0.464 38 T N -2.455 112.253 114.554 0.256 0.000 2.847 38 T HA 0.323 4.672 4.350 -0.001 0.000 0.279 38 T C 2.174 177.065 174.700 0.318 0.000 0.984 38 T CA -0.184 62.106 62.100 0.317 0.000 0.988 38 T CB 0.462 69.440 68.868 0.182 0.000 1.040 38 T HN 0.423 nan 8.240 nan 0.000 0.528 39 L N 0.720 122.167 121.223 0.373 0.000 1.997 39 L HA 0.041 4.381 4.340 -0.001 0.000 0.216 39 L C 3.422 180.336 176.870 0.073 0.000 1.074 39 L CA 3.277 58.218 54.840 0.168 0.000 0.763 39 L CB -2.490 nan 42.059 nan 0.000 0.890 39 L HN 1.183 nan 8.230 nan 0.000 0.434 40 S N -0.127 115.623 115.700 0.084 0.000 2.353 40 S HA -0.202 4.268 4.470 -0.001 0.000 0.222 40 S C 2.161 176.772 174.600 0.019 0.000 1.035 40 S CA 3.104 61.331 58.200 0.044 0.000 1.025 40 S CB -1.589 nan 63.200 nan 0.000 0.902 40 S HN 1.051 nan 8.310 nan 0.000 0.440 41 D N 0.449 120.864 120.400 0.026 0.000 2.133 41 D HA 0.009 4.649 4.640 -0.001 0.000 0.195 41 D C 2.084 178.347 176.300 -0.061 0.000 0.997 41 D CA 1.889 55.883 54.000 -0.010 0.000 0.840 41 D CB -0.881 nan 40.800 nan 0.000 0.947 41 D HN 0.350 nan 8.370 nan 0.000 0.452 42 V N 0.682 120.554 119.914 -0.069 0.000 2.379 42 V HA 0.045 4.164 4.120 -0.001 0.000 0.245 42 V C 3.262 179.296 176.094 -0.100 0.000 1.044 42 V CA 1.727 63.949 62.300 -0.131 0.000 1.036 42 V CB -0.628 31.113 31.823 -0.136 0.000 0.664 42 V HN 0.663 nan 8.190 nan 0.000 0.453 43 A N 0.379 123.162 122.820 -0.061 0.000 1.902 43 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 43 A C 2.521 180.077 177.584 -0.047 0.000 1.181 43 A CA 2.525 54.534 52.037 -0.047 0.000 0.623 43 A CB -0.695 18.293 19.000 -0.020 0.000 0.818 43 A HN 0.515 nan 8.150 nan 0.000 0.443 44 R N -0.674 119.801 120.500 -0.042 0.000 2.096 44 R HA 0.196 4.536 4.340 -0.001 0.000 0.235 44 R C 2.447 178.715 176.300 -0.054 0.000 1.127 44 R CA 2.039 58.115 56.100 -0.039 0.000 0.968 44 R CB -1.655 28.627 30.300 -0.029 0.000 0.861 44 R HN 0.937 nan 8.270 nan 0.000 0.440 45 A N -0.684 122.090 122.820 -0.076 0.000 2.066 45 A HA 0.239 4.559 4.320 -0.001 0.000 0.218 45 A C 2.198 179.728 177.584 -0.091 0.000 1.157 45 A CA 1.980 53.962 52.037 -0.092 0.000 0.670 45 A CB -0.415 nan 19.000 nan 0.000 0.804 45 A HN 0.776 nan 8.150 nan 0.000 0.453 46 T N -2.951 111.547 114.554 -0.092 0.000 3.231 46 T HA 0.443 4.792 4.350 -0.001 0.000 0.292 46 T C 0.673 175.324 174.700 -0.082 0.000 1.001 46 T CA 1.337 63.379 62.100 -0.096 0.000 0.920 46 T CB -0.737 nan 68.868 nan 0.000 1.140 46 T HN 1.319 nan 8.240 nan 0.000 0.525 47 D N -0.363 120.000 120.400 -0.062 0.000 2.983 47 D HA -0.025 4.614 4.640 -0.001 0.000 0.225 47 D C 0.534 176.808 176.300 -0.044 0.000 1.174 47 D CA 1.091 55.063 54.000 -0.046 0.000 0.831 47 D CB -2.476 38.300 40.800 -0.040 0.000 1.104 47 D HN 0.636 nan 8.370 nan 0.000 0.421 48 L N -0.852 120.339 121.223 -0.054 0.000 2.418 48 L HA 0.889 5.228 4.340 -0.001 0.000 0.265 48 L C 2.100 178.963 176.870 -0.013 0.000 1.143 48 L CA 0.127 54.941 54.840 -0.042 0.000 0.809 48 L CB 0.380 42.397 42.059 -0.071 0.000 1.124 48 L HN 0.945 nan 8.230 nan 0.000 0.456 49 T N 0.163 114.723 114.554 0.010 0.000 2.773 49 T HA 0.484 4.833 4.350 -0.001 0.000 0.337 49 T C 1.490 176.204 174.700 0.023 0.000 1.086 49 T CA 0.743 62.854 62.100 0.018 0.000 0.998 49 T CB 0.058 68.941 68.868 0.026 0.000 1.281 49 T HN 0.821 nan 8.240 nan 0.000 0.525 50 R N -0.585 119.929 120.500 0.024 0.000 2.048 50 R HA 0.599 4.938 4.340 -0.001 0.000 0.221 50 R C 2.846 179.163 176.300 0.029 0.000 1.174 50 R CA 1.777 57.892 56.100 0.024 0.000 0.971 50 R CB -1.346 nan 30.300 nan 0.000 0.863 50 R HN 1.080 nan 8.270 nan 0.000 0.439 51 A N 0.571 123.407 122.820 0.028 0.000 2.131 51 A HA 0.054 4.374 4.320 -0.001 0.000 0.220 51 A C 2.626 180.233 177.584 0.038 0.000 1.158 51 A CA 2.447 54.497 52.037 0.023 0.000 0.665 51 A CB -1.245 nan 19.000 nan 0.000 0.795 51 A HN 0.773 nan 8.150 nan 0.000 0.460 52 T N -0.832 113.766 114.554 0.073 0.000 2.770 52 T HA 0.276 4.626 4.350 -0.001 0.000 0.258 52 T C 2.213 177.072 174.700 0.265 0.000 1.039 52 T CA 2.237 64.437 62.100 0.167 0.000 1.143 52 T CB -0.575 nan 68.868 nan 0.000 0.866 52 T HN 0.627 nan 8.240 nan 0.000 0.428 53 A N 1.595 124.492 122.820 0.129 0.000 1.883 53 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 53 A C 2.804 180.411 177.584 0.039 0.000 1.186 53 A CA 3.151 55.232 52.037 0.073 0.000 0.624 53 A CB -1.302 nan 19.000 nan 0.000 0.822 53 A HN 0.763 nan 8.150 nan 0.000 0.444 54 R N -1.382 119.126 120.500 0.012 0.000 2.136 54 R HA -0.261 4.078 4.340 -0.001 0.000 0.242 54 R C 2.583 178.865 176.300 -0.030 0.000 1.131 54 R CA 3.791 59.880 56.100 -0.017 0.000 0.937 54 R CB -1.900 nan 30.300 nan 0.000 0.863 54 R HN 0.876 nan 8.270 nan 0.000 0.435 55 R N -0.558 119.922 120.500 -0.033 0.000 2.066 55 R HA 0.084 4.424 4.340 -0.001 0.000 0.232 55 R C 2.480 178.670 176.300 -0.182 0.000 1.131 55 R CA 1.809 57.825 56.100 -0.140 0.000 0.955 55 R CB -1.360 nan 30.300 nan 0.000 0.851 55 R HN 0.679 nan 8.270 nan 0.000 0.432 56 F N 0.898 120.814 119.950 -0.056 0.000 2.134 56 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 56 F C 2.350 178.106 175.800 -0.073 0.000 1.097 56 F CA 1.542 59.511 58.000 -0.052 0.000 1.264 56 F CB -0.321 38.650 39.000 -0.049 0.000 1.001 56 F HN 0.034 nan 8.300 nan 0.000 0.479 57 L N -0.364 120.876 121.223 0.029 0.000 2.056 57 L HA -0.219 4.120 4.340 -0.001 0.000 0.207 57 L C 2.785 179.605 176.870 -0.082 0.000 1.078 57 L CA 1.098 55.852 54.840 -0.144 0.000 0.749 57 L CB -0.965 40.777 42.059 -0.529 0.000 0.901 57 L HN 0.277 nan 8.230 nan 0.000 0.433 58 L N -2.119 119.076 121.223 -0.047 0.000 2.240 58 L HA -0.068 4.272 4.340 -0.001 0.000 0.211 58 L C 2.517 179.386 176.870 -0.001 0.000 1.106 58 L CA 2.208 57.052 54.840 0.008 0.000 0.793 58 L CB -1.778 40.288 42.059 0.011 0.000 0.927 58 L HN 0.249 nan 8.230 nan 0.000 0.446 59 T N 0.108 114.650 114.554 -0.019 0.000 2.674 59 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 59 T C 2.031 176.759 174.700 0.045 0.000 1.039 59 T CA 1.806 63.902 62.100 -0.007 0.000 1.150 59 T CB -0.364 68.481 68.868 -0.037 0.000 0.864 59 T HN 0.567 nan 8.240 nan 0.000 0.427 60 L N 0.743 122.009 121.223 0.071 0.000 2.042 60 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 60 L C 2.687 179.600 176.870 0.072 0.000 1.076 60 L CA 0.929 55.840 54.840 0.118 0.000 0.749 60 L CB -0.764 41.355 42.059 0.101 0.000 0.893 60 L HN 0.148 nan 8.230 nan 0.000 0.432 61 V N 0.201 120.134 119.914 0.031 0.000 2.287 61 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 61 V C 3.056 179.138 176.094 -0.020 0.000 1.053 61 V CA 2.330 64.629 62.300 -0.003 0.000 1.027 61 V CB -1.150 30.690 31.823 0.029 0.000 0.646 61 V HN 0.636 nan 8.190 nan 0.000 0.447 62 E N 0.047 120.244 120.200 -0.005 0.000 2.038 62 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 62 E C 2.012 178.594 176.600 -0.031 0.000 1.000 62 E CA 1.945 58.335 56.400 -0.016 0.000 0.803 62 E CB -0.832 nan 29.700 nan 0.000 0.750 62 E HN 0.637 nan 8.360 nan 0.000 0.448 63 L N -1.067 120.152 121.223 -0.006 0.000 2.265 63 L HA 0.148 4.487 4.340 -0.001 0.000 0.215 63 L C 2.194 178.920 176.870 -0.240 0.000 1.117 63 L CA 0.865 55.677 54.840 -0.047 0.000 0.782 63 L CB 0.001 42.145 42.059 0.142 0.000 0.914 63 L HN 0.653 nan 8.230 nan 0.000 0.441 64 G N -1.922 106.769 108.800 -0.182 0.000 2.131 64 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.223 64 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.223 64 G C 0.397 175.134 174.900 -0.272 0.000 0.990 64 G CA 0.130 45.090 45.100 -0.233 0.000 0.671 64 G HN 0.385 nan 8.290 nan 0.000 0.521 65 Y N -0.871 119.396 120.300 -0.055 0.000 2.503 65 Y HA 0.472 5.021 4.550 -0.001 0.000 0.277 65 Y C 1.441 177.265 175.900 -0.126 0.000 1.102 65 Y CA 0.408 58.471 58.100 -0.063 0.000 1.261 65 Y CB 0.949 39.387 38.460 -0.036 0.000 1.096 65 Y HN 0.200 nan 8.280 nan 0.000 0.546 66 V N 0.156 120.065 119.914 -0.009 0.000 2.735 66 V HA 0.786 4.906 4.120 -0.001 0.000 0.310 66 V C -0.412 175.511 176.094 -0.285 0.000 1.061 66 V CA -1.066 61.130 62.300 -0.174 0.000 0.913 66 V CB 1.503 33.267 31.823 -0.098 0.000 1.005 66 V HN 0.077 nan 8.190 nan 0.000 0.428 67 A N 2.560 124.988 122.820 -0.652 0.000 2.386 67 A HA 0.962 5.282 4.320 -0.001 0.000 0.308 67 A C -0.421 176.370 177.584 -1.322 0.000 1.128 67 A CA -0.615 50.923 52.037 -0.832 0.000 0.789 67 A CB 2.243 20.799 19.000 -0.741 0.000 1.325 67 A HN 0.786 nan 8.150 nan 0.000 0.437 68 T N -0.687 113.292 114.554 -0.959 0.000 2.916 68 T HA 0.479 4.829 4.350 -0.001 0.000 0.305 68 T C -1.114 173.385 174.700 -0.335 0.000 1.119 68 T CA 0.014 61.609 62.100 -0.841 0.000 1.008 68 T CB 1.329 69.781 68.868 -0.692 0.000 1.129 68 T HN 0.716 nan 8.240 nan 0.000 0.480 69 D N 1.282 121.647 120.400 -0.059 0.000 2.388 69 D HA 0.316 4.956 4.640 -0.001 0.000 0.221 69 D C 1.466 177.738 176.300 -0.047 0.000 1.133 69 D CA 0.475 54.522 54.000 0.078 0.000 0.831 69 D CB -0.252 40.672 40.800 0.208 0.000 0.962 69 D HN 1.058 nan 8.370 nan 0.000 0.502 70 G N -0.487 108.211 108.800 -0.169 0.000 2.225 70 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.254 70 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.254 70 G C 0.994 175.806 174.900 -0.147 0.000 0.988 70 G CA 0.701 45.719 45.100 -0.137 0.000 0.625 70 G HN 0.638 nan 8.290 nan 0.000 0.527 71 S N -0.905 114.687 115.700 -0.180 0.000 3.171 71 S HA 0.713 5.182 4.470 -0.001 0.000 0.258 71 S C 1.228 175.736 174.600 -0.153 0.000 1.083 71 S CA 1.491 59.628 58.200 -0.104 0.000 0.801 71 S CB -0.057 63.133 63.200 -0.017 0.000 0.831 71 S HN 1.846 nan 8.310 nan 0.000 0.462 72 A N 0.850 123.594 122.820 -0.128 0.000 2.282 72 A HA 0.761 5.081 4.320 -0.001 0.000 0.319 72 A C -1.245 176.181 177.584 -0.264 0.000 1.121 72 A CA -0.428 51.620 52.037 0.018 0.000 0.836 72 A CB 0.303 19.445 19.000 0.238 0.000 1.146 72 A HN 0.460 nan 8.150 nan 0.000 0.494 73 F N -0.205 119.929 119.950 0.307 0.000 2.540 73 F HA 0.636 5.163 4.527 -0.001 0.000 0.317 73 F C -0.347 175.656 175.800 0.338 0.000 1.104 73 F CA -0.147 57.941 58.000 0.146 0.000 0.913 73 F CB 1.767 40.877 39.000 0.184 0.000 1.170 73 F HN 0.841 nan 8.300 nan 0.000 0.450 74 W N 2.168 123.506 121.300 0.064 0.000 3.083 74 W HA 0.823 5.483 4.660 -0.000 0.000 0.333 74 W C -2.320 173.967 176.519 -0.388 0.000 1.217 74 W CA -1.412 55.819 57.345 -0.191 0.000 1.170 74 W CB 0.562 29.993 29.460 -0.049 0.000 1.437 74 W HN 0.320 nan 8.180 nan 0.000 0.557 75 L N 2.881 123.889 121.223 -0.358 0.000 2.395 75 L HA 0.526 4.865 4.340 -0.001 0.000 0.269 75 L C 1.004 177.891 176.870 0.028 0.000 1.133 75 L CA -0.519 54.170 54.840 -0.251 0.000 0.812 75 L CB 1.031 42.954 42.059 -0.226 0.000 1.125 75 L HN 0.665 nan 8.230 nan 0.000 0.452 76 T N -1.758 112.811 114.554 0.025 0.000 2.936 76 T HA 0.350 4.699 4.350 -0.001 0.000 0.282 76 T C -1.995 172.760 174.700 0.092 0.000 1.003 76 T CA -1.941 60.213 62.100 0.091 0.000 1.005 76 T CB 1.475 70.357 68.868 0.024 0.000 1.097 76 T HN 0.321 nan 8.240 nan 0.000 0.532 77 P HA -0.027 nan 4.420 nan 0.000 0.223 77 P C 1.436 178.776 177.300 0.068 0.000 1.144 77 P CA 0.591 63.729 63.100 0.064 0.000 0.783 77 P CB 0.038 31.762 31.700 0.040 0.000 0.771 78 R N 0.021 120.559 120.500 0.062 0.000 2.120 78 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 78 R C 1.689 178.150 176.300 0.268 0.000 1.123 78 R CA 0.944 57.085 56.100 0.068 0.000 0.975 78 R CB -0.728 29.506 30.300 -0.110 0.000 0.866 78 R HN -0.007 nan 8.270 nan 0.000 0.446 79 V N 1.651 121.766 119.914 0.335 0.000 2.439 79 V HA -0.291 3.829 4.120 -0.001 0.000 0.253 79 V C 2.202 178.400 176.094 0.173 0.000 1.074 79 V CA 1.719 64.180 62.300 0.268 0.000 1.076 79 V CB -0.425 31.476 31.823 0.131 0.000 0.664 79 V HN 0.391 nan 8.190 nan 0.000 0.461 80 L N -0.279 121.032 121.223 0.147 0.000 2.265 80 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 80 L C 2.581 179.555 176.870 0.174 0.000 1.117 80 L CA 1.050 55.968 54.840 0.130 0.000 0.782 80 L CB -0.629 41.476 42.059 0.077 0.000 0.914 80 L HN 0.370 nan 8.230 nan 0.000 0.441 81 E N 0.344 120.658 120.200 0.191 0.000 2.204 81 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 81 E C 2.250 178.986 176.600 0.226 0.000 0.990 81 E CA 0.992 57.528 56.400 0.226 0.000 0.821 81 E CB -0.204 29.626 29.700 0.217 0.000 0.750 81 E HN 0.540 nan 8.360 nan 0.000 0.477 82 L N 0.192 121.520 121.223 0.174 0.000 1.948 82 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 82 L C 2.637 179.593 176.870 0.143 0.000 1.074 82 L CA 1.587 56.494 54.840 0.112 0.000 0.753 82 L CB -1.197 40.876 42.059 0.023 0.000 0.888 82 L HN 0.177 nan 8.230 nan 0.000 0.432 83 G N -1.406 107.485 108.800 0.152 0.000 2.450 83 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.220 83 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.220 83 G C 1.516 176.566 174.900 0.250 0.000 1.130 83 G CA 0.696 45.909 45.100 0.188 0.000 0.760 83 G HN 0.320 nan 8.290 nan 0.000 0.557 84 Y N 1.899 122.265 120.300 0.110 0.000 2.352 84 Y HA -0.051 4.498 4.550 -0.001 0.000 0.292 84 Y C 3.028 178.970 175.900 0.070 0.000 1.136 84 Y CA 1.146 59.297 58.100 0.085 0.000 1.227 84 Y CB -0.092 38.408 38.460 0.067 0.000 0.991 84 Y HN 0.222 nan 8.280 nan 0.000 0.545 85 S N -0.636 115.116 115.700 0.087 0.000 2.359 85 S HA -0.267 4.202 4.470 -0.001 0.000 0.224 85 S C 1.750 176.329 174.600 -0.035 0.000 1.035 85 S CA 1.630 59.836 58.200 0.010 0.000 1.018 85 S CB -0.824 62.424 63.200 0.081 0.000 0.876 85 S HN 0.717 nan 8.310 nan 0.000 0.448 86 Y N 2.160 122.426 120.300 -0.056 0.000 2.145 86 Y HA -0.075 4.474 4.550 -0.001 0.000 0.286 86 Y C 1.874 177.714 175.900 -0.100 0.000 1.145 86 Y CA 1.312 59.377 58.100 -0.058 0.000 1.148 86 Y CB -0.477 37.972 38.460 -0.018 0.000 0.981 86 Y HN 0.134 nan 8.280 nan 0.000 0.507 87 L N -0.645 120.388 121.223 -0.317 0.000 2.046 87 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 87 L C 2.858 179.445 176.870 -0.471 0.000 1.077 87 L CA 1.635 56.231 54.840 -0.407 0.000 0.747 87 L CB -0.900 41.065 42.059 -0.157 0.000 0.896 87 L HN 0.298 nan 8.230 nan 0.000 0.432 88 S N -0.199 115.148 115.700 -0.589 0.000 2.368 88 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 88 S C 2.199 176.613 174.600 -0.310 0.000 1.030 88 S CA 1.699 59.596 58.200 -0.505 0.000 0.999 88 S CB -0.254 62.571 63.200 -0.626 0.000 0.844 88 S HN 0.571 nan 8.310 nan 0.000 0.459 89 S N 0.447 115.969 115.700 -0.297 0.000 2.522 89 S HA 0.084 4.554 4.470 -0.001 0.000 0.227 89 S C 1.685 176.140 174.600 -0.243 0.000 0.986 89 S CA 0.634 58.707 58.200 -0.211 0.000 0.929 89 S CB -0.352 62.766 63.200 -0.136 0.000 0.769 89 S HN 0.448 nan 8.310 nan 0.000 0.529 90 L N 1.171 122.168 121.223 -0.376 0.000 2.270 90 L HA 0.206 4.545 4.340 -0.001 0.000 0.210 90 L C 1.810 178.560 176.870 -0.201 0.000 1.104 90 L CA 1.252 55.883 54.840 -0.349 0.000 0.804 90 L CB -0.315 41.404 42.059 -0.567 0.000 0.937 90 L HN 0.551 nan 8.230 nan 0.000 0.450 91 S N -2.030 113.563 115.700 -0.177 0.000 1.539 91 S HA -0.355 4.114 4.470 -0.001 0.000 0.239 91 S C 1.421 175.974 174.600 -0.077 0.000 0.755 91 S CA 1.521 59.656 58.200 -0.108 0.000 1.322 91 S CB -1.781 61.369 63.200 -0.084 0.000 1.628 91 S HN 0.511 nan 8.310 nan 0.000 0.515 92 L N 3.778 124.956 121.223 -0.075 0.000 2.043 92 L HA 0.033 4.373 4.340 -0.001 0.000 0.212 92 L C -0.788 176.063 176.870 -0.031 0.000 1.075 92 L CA 3.084 57.896 54.840 -0.047 0.000 0.752 92 L CB -1.589 40.441 42.059 -0.049 0.000 0.891 92 L HN 0.389 nan 8.230 nan 0.000 0.432 93 P HA -0.243 nan 4.420 nan 0.000 0.214 93 P C 1.446 178.748 177.300 0.003 0.000 1.163 93 P CA 1.987 65.077 63.100 -0.017 0.000 0.889 93 P CB -0.097 31.582 31.700 -0.034 0.000 0.790 94 E N -0.362 119.831 120.200 -0.013 0.000 2.150 94 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 94 E C 1.777 178.384 176.600 0.012 0.000 0.985 94 E CA 0.920 57.322 56.400 0.003 0.000 0.814 94 E CB -0.291 29.404 29.700 -0.009 0.000 0.752 94 E HN -0.050 nan 8.360 nan 0.000 0.466 95 V N 1.402 121.326 119.914 0.016 0.000 2.295 95 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 95 V C 2.522 178.690 176.094 0.125 0.000 1.049 95 V CA 1.956 64.289 62.300 0.055 0.000 1.024 95 V CB -0.772 31.075 31.823 0.039 0.000 0.648 95 V HN 0.445 nan 8.190 nan 0.000 0.447 96 A N -0.848 122.029 122.820 0.095 0.000 1.930 96 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 96 A C 2.143 179.793 177.584 0.110 0.000 1.175 96 A CA 1.833 53.946 52.037 0.126 0.000 0.627 96 A CB -0.518 18.515 19.000 0.055 0.000 0.815 96 A HN 0.526 nan 8.150 nan 0.000 0.443 97 Q N 0.411 120.242 119.800 0.052 0.000 2.062 97 Q HA -0.148 4.191 4.340 -0.001 0.000 0.209 97 Q C -0.729 175.262 176.000 -0.015 0.000 0.996 97 Q CA 2.832 58.650 55.803 0.025 0.000 0.859 97 Q CB -1.060 27.690 28.738 0.020 0.000 0.920 97 Q HN 0.512 nan 8.270 nan 0.000 0.415 98 P HA -0.157 nan 4.420 nan 0.000 0.222 98 P C 0.542 177.715 177.300 -0.211 0.000 1.147 98 P CA 1.435 64.428 63.100 -0.179 0.000 0.790 98 P CB -0.128 31.409 31.700 -0.272 0.000 0.780 99 H N -0.213 118.854 119.070 -0.005 0.000 2.372 99 H HA 0.083 4.638 4.556 -0.001 0.000 0.301 99 H C 2.235 177.562 175.328 -0.003 0.000 1.065 99 H CA 0.860 56.904 56.048 -0.007 0.000 1.364 99 H CB -0.737 29.018 29.762 -0.011 0.000 1.406 99 H HN 0.124 nan 8.280 nan 0.000 0.521 100 L N 0.840 122.128 121.223 0.108 0.000 2.042 100 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 100 L C 2.532 179.430 176.870 0.046 0.000 1.076 100 L CA 1.216 56.093 54.840 0.063 0.000 0.749 100 L CB -0.416 41.676 42.059 0.055 0.000 0.893 100 L HN 0.182 nan 8.230 nan 0.000 0.432 101 E N 0.813 121.029 120.200 0.027 0.000 2.058 101 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 101 E C 2.170 178.792 176.600 0.037 0.000 0.997 101 E CA 1.425 57.839 56.400 0.022 0.000 0.801 101 E CB -0.175 29.517 29.700 -0.013 0.000 0.746 101 E HN 0.508 nan 8.360 nan 0.000 0.450 102 K N 0.274 120.686 120.400 0.021 0.000 2.097 102 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 102 K C 2.174 178.809 176.600 0.057 0.000 1.050 102 K CA 0.479 56.788 56.287 0.037 0.000 0.938 102 K CB -0.175 32.340 32.500 0.024 0.000 0.718 102 K HN -0.029 nan 8.250 nan 0.000 0.442 103 L N 1.097 122.347 121.223 0.044 0.000 1.976 103 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 103 L C 1.974 178.842 176.870 -0.005 0.000 1.071 103 L CA 1.892 56.743 54.840 0.017 0.000 0.746 103 L CB -0.827 41.243 42.059 0.018 0.000 0.890 103 L HN -0.003 nan 8.230 nan 0.000 0.432 104 S N -1.176 114.535 115.700 0.019 0.000 2.383 104 S HA -0.250 4.220 4.470 -0.001 0.000 0.229 104 S C 1.985 176.575 174.600 -0.016 0.000 1.030 104 S CA 1.239 59.447 58.200 0.013 0.000 1.002 104 S CB -0.683 62.546 63.200 0.048 0.000 0.829 104 S HN 0.646 nan 8.310 nan 0.000 0.467 105 H N 1.393 120.420 119.070 -0.071 0.000 2.353 105 H HA -0.002 4.554 4.556 -0.001 0.000 0.300 105 H C 2.298 177.454 175.328 -0.286 0.000 1.090 105 H CA 1.725 57.713 56.048 -0.101 0.000 1.327 105 H CB -0.098 29.641 29.762 -0.037 0.000 1.383 105 H HN 0.325 nan 8.280 nan 0.000 0.508 106 K N 0.679 120.983 120.400 -0.160 0.000 2.025 106 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 106 K C 2.125 178.482 176.600 -0.405 0.000 1.049 106 K CA 1.745 57.894 56.287 -0.229 0.000 0.933 106 K CB 0.002 32.464 32.500 -0.063 0.000 0.714 106 K HN 0.279 nan 8.250 nan 0.000 0.438 107 V N -3.047 116.685 119.914 -0.303 0.000 3.590 107 V HA 0.095 4.214 4.120 -0.001 0.000 0.265 107 V C -0.202 175.821 176.094 -0.118 0.000 1.239 107 V CA 0.083 62.271 62.300 -0.186 0.000 1.117 107 V CB -0.530 31.243 31.823 -0.083 0.000 0.818 107 V HN 0.396 nan 8.190 nan 0.000 0.451 108 H N 0.643 119.714 119.070 0.001 0.000 2.756 108 H HA -0.087 4.469 4.556 -0.001 0.000 0.315 108 H C -0.274 175.083 175.328 0.048 0.000 1.210 108 H CA 1.273 57.327 56.048 0.010 0.000 1.150 108 H CB -1.525 28.238 29.762 0.002 0.000 1.463 108 H HN 0.720 nan 8.280 nan 0.000 0.427 109 E N -0.207 120.053 120.200 0.100 0.000 2.383 109 E HA 0.383 4.733 4.350 -0.001 0.000 0.275 109 E C -0.054 176.580 176.600 0.056 0.000 0.918 109 E CA -0.819 55.634 56.400 0.088 0.000 0.764 109 E CB 1.615 31.351 29.700 0.061 0.000 1.252 109 E HN 0.100 nan 8.360 nan 0.000 0.449 110 S N 1.043 116.777 115.700 0.057 0.000 2.552 110 S HA 0.259 4.729 4.470 -0.001 0.000 0.289 110 S C 0.277 174.905 174.600 0.046 0.000 1.304 110 S CA -0.087 58.145 58.200 0.053 0.000 1.063 110 S CB 0.163 63.395 63.200 0.053 0.000 0.848 110 S HN 0.512 nan 8.310 nan 0.000 0.499 111 S N 1.263 116.995 115.700 0.052 0.000 2.570 111 S HA 0.879 5.349 4.470 -0.001 0.000 0.286 111 S C -0.643 173.999 174.600 0.070 0.000 1.099 111 S CA -0.726 57.501 58.200 0.046 0.000 0.913 111 S CB 1.900 65.116 63.200 0.027 0.000 1.085 111 S HN 0.896 nan 8.310 nan 0.000 0.480 112 S N 0.218 115.954 115.700 0.059 0.000 2.625 112 S HA 0.811 5.280 4.470 -0.001 0.000 0.271 112 S C -1.474 173.111 174.600 -0.025 0.000 1.161 112 S CA -0.783 57.458 58.200 0.068 0.000 0.820 112 S CB 1.081 64.413 63.200 0.220 0.000 1.137 112 S HN 1.061 nan 8.310 nan 0.000 0.470 113 V N 1.782 121.666 119.914 -0.051 0.000 2.789 113 V HA 0.918 5.037 4.120 -0.001 0.000 0.311 113 V C -0.297 175.687 176.094 -0.182 0.000 1.073 113 V CA -0.123 62.117 62.300 -0.100 0.000 0.921 113 V CB 1.768 33.566 31.823 -0.040 0.000 1.009 113 V HN 1.327 nan 8.190 nan 0.000 0.426 114 S N 3.966 119.530 115.700 -0.226 0.000 2.618 114 S HA 0.921 5.390 4.470 -0.001 0.000 0.277 114 S C -1.040 173.480 174.600 -0.133 0.000 1.138 114 S CA -0.772 57.279 58.200 -0.248 0.000 0.844 114 S CB 2.192 65.091 63.200 -0.503 0.000 1.127 114 S HN 0.967 nan 8.310 nan 0.000 0.474 115 I N -1.082 119.442 120.570 -0.077 0.000 3.002 115 I HA 0.800 4.970 4.170 -0.001 0.000 0.310 115 I C -1.109 174.987 176.117 -0.035 0.000 1.087 115 I CA -1.302 59.976 61.300 -0.037 0.000 1.017 115 I CB 1.268 39.278 38.000 0.017 0.000 1.226 115 I HN 0.628 nan 8.210 nan 0.000 0.443 116 L N 2.605 123.809 121.223 -0.033 0.000 2.326 116 L HA 0.546 4.886 4.340 -0.001 0.000 0.278 116 L C -0.962 175.901 176.870 -0.010 0.000 1.092 116 L CA 0.597 55.417 54.840 -0.034 0.000 0.810 116 L CB 0.684 42.710 42.059 -0.055 0.000 1.153 116 L HN 0.810 nan 8.230 nan 0.000 0.439 117 D N 3.987 124.385 120.400 -0.003 0.000 2.363 117 D HA 0.541 5.180 4.640 -0.001 0.000 0.258 117 D C 0.432 176.741 176.300 0.016 0.000 1.259 117 D CA 0.753 54.755 54.000 0.003 0.000 0.921 117 D CB 0.481 41.278 40.800 -0.005 0.000 1.201 117 D HN 0.877 nan 8.370 nan 0.000 0.524 118 G N 2.633 111.446 108.800 0.022 0.000 2.543 118 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.286 118 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.286 118 G C 1.139 176.091 174.900 0.086 0.000 1.153 118 G CA 0.451 45.582 45.100 0.052 0.000 0.968 118 G HN 1.089 nan 8.290 nan 0.000 0.544 119 A N -0.152 122.748 122.820 0.133 0.000 2.218 119 A HA 0.440 4.759 4.320 -0.001 0.000 0.209 119 A C 0.685 178.370 177.584 0.168 0.000 1.168 119 A CA 1.664 53.843 52.037 0.235 0.000 0.804 119 A CB -0.014 19.127 19.000 0.235 0.000 0.834 119 A HN 0.551 nan 8.150 nan 0.000 0.482 120 D N -0.166 120.288 120.400 0.090 0.000 2.252 120 D HA 0.474 5.114 4.640 -0.001 0.000 0.245 120 D C -0.027 176.292 176.300 0.032 0.000 1.009 120 D CA -0.274 53.766 54.000 0.066 0.000 0.870 120 D CB 1.722 42.558 40.800 0.060 0.000 1.251 120 D HN 0.405 nan 8.370 nan 0.000 0.460 121 I N -1.797 118.789 120.570 0.027 0.000 2.612 121 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 121 I C -0.572 175.579 176.117 0.056 0.000 1.011 121 I CA -0.660 60.640 61.300 -0.000 0.000 1.326 121 I CB 1.163 39.127 38.000 -0.060 0.000 1.427 121 I HN -0.105 nan 8.210 nan 0.000 0.537 122 V N 5.115 125.051 119.914 0.036 0.000 2.444 122 V HA 0.287 4.407 4.120 -0.001 0.000 0.294 122 V C -0.734 175.419 176.094 0.098 0.000 1.022 122 V CA -0.534 61.835 62.300 0.115 0.000 0.850 122 V CB 1.035 32.909 31.823 0.085 0.000 0.992 122 V HN 0.528 nan 8.190 nan 0.000 0.426 123 Y N 3.858 124.179 120.300 0.035 0.000 2.544 123 Y HA 0.245 4.795 4.550 -0.001 0.000 0.330 123 Y C 1.154 177.093 175.900 0.066 0.000 1.136 123 Y CA 0.282 58.406 58.100 0.040 0.000 1.417 123 Y CB 1.039 39.516 38.460 0.029 0.000 1.229 123 Y HN 0.543 nan 8.280 nan 0.000 0.532 124 V N -0.364 119.630 119.914 0.134 0.000 3.502 124 V HA 0.771 4.891 4.120 -0.001 0.000 0.288 124 V C 0.341 176.495 176.094 0.099 0.000 1.461 124 V CA 0.310 62.684 62.300 0.124 0.000 1.029 124 V CB -0.133 31.743 31.823 0.089 0.000 0.843 124 V HN 0.700 nan 8.190 nan 0.000 0.438 125 A N 1.224 124.103 122.820 0.098 0.000 2.604 125 A HA 0.941 5.260 4.320 -0.001 0.000 0.295 125 A C -0.626 177.026 177.584 0.112 0.000 1.067 125 A CA -0.473 51.619 52.037 0.092 0.000 0.683 125 A CB 1.815 20.849 19.000 0.056 0.000 1.281 125 A HN 0.829 nan 8.150 nan 0.000 0.407 126 R N -0.559 120.004 120.500 0.105 0.000 2.716 126 R HA 0.790 5.129 4.340 -0.001 0.000 0.271 126 R C -2.244 174.103 176.300 0.078 0.000 1.028 126 R CA -0.819 55.345 56.100 0.108 0.000 0.883 126 R CB 1.473 31.855 30.300 0.137 0.000 1.250 126 R HN 0.664 nan 8.270 nan 0.000 0.465 127 V N 2.047 122.004 119.914 0.072 0.000 2.488 127 V HA 0.470 4.590 4.120 -0.001 0.000 0.293 127 V C -2.367 173.763 176.094 0.060 0.000 1.027 127 V CA -1.684 60.652 62.300 0.061 0.000 0.862 127 V CB 1.774 33.631 31.823 0.056 0.000 1.008 127 V HN 0.763 nan 8.190 nan 0.000 0.428 128 P HA 0.393 nan 4.420 nan 0.000 0.278 128 P C -0.892 176.440 177.300 0.053 0.000 1.238 128 P CA -0.293 62.835 63.100 0.047 0.000 0.794 128 P CB 1.760 33.482 31.700 0.036 0.000 0.955 129 V N 2.372 122.318 119.914 0.053 0.000 2.444 129 V HA 0.275 4.395 4.120 -0.001 0.000 0.294 129 V C 0.193 176.314 176.094 0.046 0.000 1.022 129 V CA -0.281 62.055 62.300 0.061 0.000 0.850 129 V CB 1.686 33.557 31.823 0.080 0.000 0.992 129 V HN 0.500 nan 8.190 nan 0.000 0.426 130 S N 5.212 120.935 115.700 0.038 0.000 2.462 130 S HA 0.724 5.193 4.470 -0.001 0.000 0.294 130 S C -0.050 174.562 174.600 0.019 0.000 1.144 130 S CA -0.541 57.675 58.200 0.026 0.000 1.088 130 S CB 1.259 64.472 63.200 0.021 0.000 1.009 130 S HN 0.727 nan 8.310 nan 0.000 0.484 131 R N 1.332 121.841 120.500 0.014 0.000 3.176 131 R HA 0.575 4.915 4.340 -0.001 0.000 0.247 131 R C -0.200 176.102 176.300 0.003 0.000 1.382 131 R CA -0.906 55.198 56.100 0.006 0.000 1.040 131 R CB 0.547 30.852 30.300 0.008 0.000 1.426 131 R HN 0.486 nan 8.270 nan 0.000 0.485 135 V N 2.301 122.223 119.914 0.013 0.000 2.350 135 V HA 0.814 4.934 4.120 -0.001 0.000 0.276 135 V C 0.587 176.678 176.094 -0.005 0.000 1.028 135 V CA -0.133 62.169 62.300 0.004 0.000 0.860 135 V CB 1.192 33.027 31.823 0.020 0.000 0.990 135 V HN 1.097 nan 8.190 nan 0.000 0.453 136 G N 5.252 114.032 108.800 -0.033 0.000 2.740 136 G HA2 0.739 4.699 3.960 -0.001 0.000 0.296 136 G HA3 0.739 4.699 3.960 -0.001 0.000 0.296 136 G C -1.331 173.503 174.900 -0.111 0.000 1.439 136 G CA -0.435 44.636 45.100 -0.048 0.000 1.066 136 G HN 0.564 nan 8.290 nan 0.000 0.527 137 I N 2.373 122.845 120.570 -0.164 0.000 2.447 137 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 137 I C 0.734 176.708 176.117 -0.238 0.000 1.023 137 I CA -0.842 60.264 61.300 -0.322 0.000 1.083 137 I CB 2.341 39.911 38.000 -0.716 0.000 1.245 137 I HN 0.600 nan 8.210 nan 0.000 0.434 138 T N 3.850 118.304 114.554 -0.166 0.000 2.860 138 T HA 0.371 4.720 4.350 -0.001 0.000 0.299 138 T C 0.380 175.073 174.700 -0.013 0.000 1.045 138 T CA -0.707 61.357 62.100 -0.060 0.000 1.071 138 T CB 0.957 69.805 68.868 -0.032 0.000 0.985 138 T HN 0.169 nan 8.240 nan 0.000 0.537 139 I N 2.092 122.703 120.570 0.067 0.000 2.752 139 I HA 0.319 4.489 4.170 -0.001 0.000 0.287 139 I C 1.843 178.031 176.117 0.119 0.000 1.188 139 I CA 1.004 62.383 61.300 0.132 0.000 1.427 139 I CB -0.223 37.861 38.000 0.141 0.000 1.365 139 I HN 1.187 nan 8.210 nan 0.000 0.585 140 G N 4.423 113.314 108.800 0.152 0.000 2.195 140 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.246 140 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.246 140 G C 0.535 175.490 174.900 0.091 0.000 0.984 140 G CA 0.189 45.360 45.100 0.118 0.000 0.633 140 G HN 0.606 nan 8.290 nan 0.000 0.525 141 T N 1.998 116.595 114.554 0.072 0.000 2.916 141 T HA 0.478 4.827 4.350 -0.001 0.000 0.303 141 T C 0.614 175.386 174.700 0.121 0.000 1.025 141 T CA 0.220 62.332 62.100 0.019 0.000 1.142 141 T CB 0.696 69.462 68.868 -0.170 0.000 0.947 141 T HN 0.415 nan 8.240 nan 0.000 0.544 142 R N 2.773 123.318 120.500 0.075 0.000 2.343 142 R HA 0.604 4.944 4.340 -0.001 0.000 0.320 142 R C -0.776 175.568 176.300 0.073 0.000 0.956 142 R CA -0.612 55.544 56.100 0.092 0.000 0.836 142 R CB 1.172 31.505 30.300 0.055 0.000 1.151 142 R HN 0.476 nan 8.270 nan 0.000 0.450 143 L N 3.851 125.138 121.223 0.107 0.000 2.370 143 L HA 0.510 4.849 4.340 -0.001 0.000 0.266 143 L C -2.352 174.538 176.870 0.034 0.000 1.002 143 L CA -2.736 52.141 54.840 0.061 0.000 0.818 143 L CB 2.554 44.670 42.059 0.094 0.000 1.325 143 L HN 0.279 nan 8.230 nan 0.000 0.418 144 P HA -0.004 nan 4.420 nan 0.000 0.263 144 P C 0.180 177.447 177.300 -0.053 0.000 1.195 144 P CA 0.124 63.220 63.100 -0.007 0.000 0.762 144 P CB 0.990 32.613 31.700 -0.130 0.000 0.799 145 A N 4.529 127.387 122.820 0.063 0.000 1.940 145 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 145 A C 1.829 179.435 177.584 0.037 0.000 1.176 145 A CA 1.895 53.946 52.037 0.023 0.000 0.631 145 A CB -1.776 17.210 19.000 -0.023 0.000 0.814 145 A HN 0.732 nan 8.150 nan 0.000 0.446 146 Y N -1.879 118.506 120.300 0.141 0.000 2.421 146 Y HA 0.293 4.842 4.550 -0.001 0.000 0.292 146 Y C 1.773 177.725 175.900 0.087 0.000 1.136 146 Y CA 0.654 58.844 58.100 0.150 0.000 1.255 146 Y CB -0.515 38.068 38.460 0.204 0.000 0.991 146 Y HN 0.182 nan 8.280 nan 0.000 0.552 147 A N 0.552 123.055 122.820 -0.528 0.000 2.465 147 A HA 0.371 4.690 4.320 -0.001 0.000 0.255 147 A C 0.548 178.024 177.584 -0.179 0.000 1.274 147 A CA 0.307 52.085 52.037 -0.431 0.000 0.920 147 A CB -0.735 17.810 19.000 -0.759 0.000 1.033 147 A HN 0.434 nan 8.150 nan 0.000 0.516 148 T N -1.971 112.522 114.554 -0.102 0.000 2.907 148 T HA 0.591 4.941 4.350 -0.001 0.000 0.292 148 T C 0.269 174.955 174.700 -0.023 0.000 1.043 148 T CA 0.073 62.148 62.100 -0.041 0.000 1.003 148 T CB 1.403 70.262 68.868 -0.014 0.000 1.084 148 T HN 0.415 nan 8.240 nan 0.000 0.483 152 R N 0.697 121.178 120.500 -0.031 0.000 2.081 152 R HA 0.035 4.374 4.340 -0.001 0.000 0.235 152 R C 2.470 178.750 176.300 -0.035 0.000 1.131 152 R CA 1.528 57.617 56.100 -0.017 0.000 0.960 152 R CB -0.447 29.860 30.300 0.012 0.000 0.856 152 R HN 0.269 nan 8.270 nan 0.000 0.436 153 V N 1.687 121.576 119.914 -0.041 0.000 2.287 153 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 153 V C 2.313 178.372 176.094 -0.057 0.000 1.053 153 V CA 1.806 64.079 62.300 -0.045 0.000 1.027 153 V CB -0.395 31.398 31.823 -0.050 0.000 0.646 153 V HN 0.279 nan 8.190 nan 0.000 0.447 154 L N -0.975 120.204 121.223 -0.073 0.000 2.046 154 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 154 L C 2.375 179.183 176.870 -0.103 0.000 1.077 154 L CA 1.373 56.163 54.840 -0.084 0.000 0.747 154 L CB -0.539 41.465 42.059 -0.092 0.000 0.896 154 L HN 0.294 nan 8.230 nan 0.000 0.432 155 L N -0.316 120.828 121.223 -0.130 0.000 2.046 155 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 155 L C 2.881 179.701 176.870 -0.082 0.000 1.077 155 L CA 1.216 55.960 54.840 -0.159 0.000 0.747 155 L CB -0.810 41.133 42.059 -0.193 0.000 0.896 155 L HN 0.251 nan 8.230 nan 0.000 0.432 156 A N 0.276 123.065 122.820 -0.052 0.000 2.024 156 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 156 A C 2.294 179.860 177.584 -0.030 0.000 1.164 156 A CA 1.695 53.715 52.037 -0.028 0.000 0.643 156 A CB -1.060 17.928 19.000 -0.019 0.000 0.806 156 A HN 0.475 nan 8.150 nan 0.000 0.451 157 G N -0.902 107.873 108.800 -0.041 0.000 2.650 157 G HA2 0.261 4.220 3.960 -0.001 0.000 0.214 157 G HA3 0.261 4.220 3.960 -0.001 0.000 0.214 157 G C 0.604 175.483 174.900 -0.035 0.000 1.136 157 G CA -0.209 44.869 45.100 -0.036 0.000 0.789 157 G HN 0.420 nan 8.290 nan 0.000 0.536 158 L N 1.823 123.020 121.223 -0.042 0.000 2.439 158 L HA 0.231 4.570 4.340 -0.001 0.000 0.269 158 L C -1.602 175.259 176.870 -0.016 0.000 1.179 158 L CA -1.755 53.065 54.840 -0.033 0.000 0.828 158 L CB 0.551 42.584 42.059 -0.044 0.000 1.106 158 L HN -0.012 nan 8.230 nan 0.000 0.467 159 P HA 0.014 nan 4.420 nan 0.000 0.270 159 P C -0.309 176.994 177.300 0.006 0.000 1.223 159 P CA -0.278 62.821 63.100 -0.001 0.000 0.785 159 P CB 0.744 32.444 31.700 0.000 0.000 0.923 160 D N 0.601 121.007 120.400 0.009 0.000 2.178 160 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 160 D C 1.408 177.721 176.300 0.022 0.000 0.980 160 D CA 1.244 55.253 54.000 0.015 0.000 0.842 160 D CB -0.324 40.483 40.800 0.013 0.000 0.948 160 D HN 0.524 nan 8.370 nan 0.000 0.472 161 D N 1.461 121.873 120.400 0.019 0.000 2.087 161 D HA -0.208 4.432 4.640 -0.001 0.000 0.192 161 D C 1.684 178.004 176.300 0.033 0.000 0.993 161 D CA 0.930 54.943 54.000 0.022 0.000 0.828 161 D CB -0.655 40.155 40.800 0.016 0.000 0.968 161 D HN 0.315 nan 8.370 nan 0.000 0.448 162 E N 0.382 120.600 120.200 0.031 0.000 2.049 162 E HA -0.187 4.162 4.350 -0.001 0.000 0.198 162 E C 2.315 178.960 176.600 0.076 0.000 1.007 162 E CA 0.661 57.087 56.400 0.044 0.000 0.809 162 E CB -0.285 29.429 29.700 0.023 0.000 0.749 162 E HN 0.124 nan 8.360 nan 0.000 0.450 163 L N 2.033 123.290 121.223 0.058 0.000 1.997 163 L HA -0.241 4.098 4.340 -0.001 0.000 0.216 163 L C 1.688 178.643 176.870 0.143 0.000 1.074 163 L CA 2.069 56.963 54.840 0.090 0.000 0.763 163 L CB -0.584 41.505 42.059 0.050 0.000 0.890 163 L HN 0.005 nan 8.230 nan 0.000 0.434 164 D N -0.496 119.955 120.400 0.085 0.000 2.144 164 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 164 D C 2.150 178.485 176.300 0.057 0.000 0.984 164 D CA 1.479 55.517 54.000 0.064 0.000 0.834 164 D CB -0.153 40.669 40.800 0.036 0.000 0.955 164 D HN 0.535 nan 8.370 nan 0.000 0.465 165 A N -0.114 122.746 122.820 0.067 0.000 1.929 165 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 165 A C 2.158 179.779 177.584 0.062 0.000 1.176 165 A CA 1.074 53.141 52.037 0.050 0.000 0.628 165 A CB -0.978 18.052 19.000 0.051 0.000 0.816 165 A HN 0.352 nan 8.150 nan 0.000 0.444 166 Y N 0.706 121.007 120.300 0.002 0.000 2.128 166 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 166 Y C 1.861 177.759 175.900 -0.005 0.000 1.154 166 Y CA 2.112 60.214 58.100 0.005 0.000 1.149 166 Y CB -0.312 38.157 38.460 0.015 0.000 0.976 166 Y HN 0.213 nan 8.280 nan 0.000 0.505 167 L N 0.153 121.336 121.223 -0.066 0.000 2.109 167 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 167 L C 2.926 179.694 176.870 -0.171 0.000 1.086 167 L CA 1.465 56.209 54.840 -0.158 0.000 0.760 167 L CB -1.328 40.738 42.059 0.011 0.000 0.910 167 L HN 0.398 nan 8.230 nan 0.000 0.437 168 E N 1.131 121.272 120.200 -0.100 0.000 2.085 168 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 168 E C 2.393 178.926 176.600 -0.112 0.000 0.994 168 E CA 2.090 58.440 56.400 -0.083 0.000 0.801 168 E CB -0.898 28.774 29.700 -0.045 0.000 0.743 168 E HN 0.557 nan 8.360 nan 0.000 0.453 169 K N -0.266 120.052 120.400 -0.138 0.000 2.288 169 K HA 0.383 4.702 4.320 -0.001 0.000 0.201 169 K C 1.346 177.827 176.600 -0.198 0.000 1.048 169 K CA 0.964 57.166 56.287 -0.143 0.000 0.956 169 K CB -0.733 31.695 32.500 -0.120 0.000 0.746 169 K HN 0.525 nan 8.250 nan 0.000 0.461 170 L N 1.742 122.784 121.223 -0.301 0.000 2.349 170 L HA 0.358 4.698 4.340 -0.001 0.000 0.275 170 L C -0.666 176.037 176.870 -0.277 0.000 1.115 170 L CA -0.511 54.111 54.840 -0.363 0.000 0.820 170 L CB 1.487 43.191 42.059 -0.593 0.000 1.135 170 L HN 0.259 nan 8.230 nan 0.000 0.445 171 D N 4.971 125.229 120.400 -0.238 0.000 2.428 171 D HA 0.236 4.876 4.640 -0.001 0.000 0.221 171 D C -0.412 175.704 176.300 -0.306 0.000 1.123 171 D CA -0.052 53.828 54.000 -0.200 0.000 0.869 171 D CB 0.081 40.817 40.800 -0.107 0.000 1.032 171 D HN 0.485 nan 8.370 nan 0.000 0.506 172 I N 3.652 124.001 120.570 -0.368 0.000 2.311 172 I HA 0.096 4.265 4.170 -0.001 0.000 0.297 172 I C 0.796 176.797 176.117 -0.194 0.000 1.131 172 I CA -0.213 60.764 61.300 -0.539 0.000 1.289 172 I CB 0.314 38.064 38.000 -0.416 0.000 1.446 172 I HN 0.210 nan 8.210 nan 0.000 0.524 173 Q N 5.352 125.134 119.800 -0.030 0.000 2.261 173 Q HA 0.296 4.635 4.340 -0.001 0.000 0.252 173 Q C 0.140 176.229 176.000 0.148 0.000 0.915 173 Q CA -0.641 55.216 55.803 0.090 0.000 0.915 173 Q CB 1.379 30.197 28.738 0.133 0.000 1.204 173 Q HN 0.463 nan 8.270 nan 0.000 0.421 174 R N 3.371 123.922 120.500 0.085 0.000 2.370 174 R HA 0.068 4.408 4.340 -0.001 0.000 0.309 174 R C 0.060 176.409 176.300 0.081 0.000 1.059 174 R CA 0.187 56.335 56.100 0.081 0.000 0.981 174 R CB 0.259 30.587 30.300 0.047 0.000 0.972 174 R HN 0.737 nan 8.270 nan 0.000 0.437 175 L N 2.772 124.045 121.223 0.084 0.000 2.388 175 L HA 0.158 4.498 4.340 -0.001 0.000 0.209 175 L C 0.919 177.811 176.870 0.036 0.000 1.061 175 L CA 0.443 55.316 54.840 0.054 0.000 0.834 175 L CB 0.379 42.461 42.059 0.039 0.000 1.029 175 L HN 0.775 nan 8.230 nan 0.000 0.473 176 T N -4.236 110.341 114.554 0.039 0.000 2.778 176 T HA 0.175 4.524 4.350 -0.001 0.000 0.293 176 T C 0.381 175.100 174.700 0.032 0.000 1.144 176 T CA -0.457 61.660 62.100 0.029 0.000 1.010 176 T CB 1.505 70.388 68.868 0.025 0.000 1.325 176 T HN 0.246 nan 8.240 nan 0.000 0.515 177 E N -0.095 120.120 120.200 0.026 0.000 2.478 177 E HA 0.024 4.374 4.350 -0.001 0.000 0.198 177 E C 1.600 178.217 176.600 0.029 0.000 1.046 177 E CA 0.251 56.666 56.400 0.025 0.000 0.870 177 E CB -0.177 29.535 29.700 0.020 0.000 0.818 177 E HN 0.528 nan 8.360 nan 0.000 0.527 178 R N 0.755 121.274 120.500 0.032 0.000 2.312 178 R HA 0.120 4.459 4.340 -0.001 0.000 0.205 178 R C 0.104 176.431 176.300 0.046 0.000 0.904 178 R CA 0.142 56.263 56.100 0.035 0.000 1.052 178 R CB 0.413 30.733 30.300 0.032 0.000 1.014 178 R HN 0.014 nan 8.270 nan 0.000 0.503 179 T N 2.171 116.758 114.554 0.055 0.000 2.902 179 T HA 0.100 4.449 4.350 -0.001 0.000 0.301 179 T C 0.638 175.388 174.700 0.084 0.000 1.012 179 T CA 0.170 62.319 62.100 0.083 0.000 1.151 179 T CB 0.803 69.737 68.868 0.109 0.000 0.946 179 T HN 0.067 nan 8.240 nan 0.000 0.542 180 I N 3.839 124.468 120.570 0.098 0.000 2.598 180 I HA 0.040 4.210 4.170 -0.001 0.000 0.284 180 I C 1.707 177.867 176.117 0.071 0.000 1.140 180 I CA 0.076 61.422 61.300 0.078 0.000 1.420 180 I CB 0.814 38.864 38.000 0.084 0.000 1.387 180 I HN 0.841 nan 8.210 nan 0.000 0.553 181 T N 1.598 116.172 114.554 0.034 0.000 3.010 181 T HA 0.364 4.713 4.350 -0.001 0.000 0.257 181 T C 0.474 175.159 174.700 -0.024 0.000 1.020 181 T CA -0.255 61.846 62.100 0.002 0.000 0.938 181 T CB 0.406 69.278 68.868 0.006 0.000 1.049 181 T HN 0.553 nan 8.240 nan 0.000 0.522 182 A N 1.970 124.784 122.820 -0.011 0.000 2.290 182 A HA 0.572 4.892 4.320 -0.001 0.000 0.310 182 A C 1.612 179.184 177.584 -0.021 0.000 1.202 182 A CA -0.739 51.288 52.037 -0.018 0.000 0.837 182 A CB 0.940 19.936 19.000 -0.006 0.000 1.139 182 A HN 0.346 nan 8.150 nan 0.000 0.509 183 R N 1.410 121.888 120.500 -0.036 0.000 2.115 183 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 183 R C 1.057 177.353 176.300 -0.007 0.000 1.111 183 R CA 1.556 57.635 56.100 -0.034 0.000 0.976 183 R CB -1.396 28.871 30.300 -0.055 0.000 0.870 183 R HN 0.884 nan 8.270 nan 0.000 0.445 184 D N 0.781 121.178 120.400 -0.005 0.000 2.183 184 D HA -0.144 4.496 4.640 -0.001 0.000 0.203 184 D C 1.780 178.088 176.300 0.014 0.000 0.969 184 D CA 1.438 55.441 54.000 0.006 0.000 0.842 184 D CB -0.475 40.327 40.800 0.002 0.000 0.957 184 D HN 0.453 nan 8.370 nan 0.000 0.484 185 E N 0.098 120.307 120.200 0.014 0.000 2.107 185 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 185 E C 2.028 178.650 176.600 0.036 0.000 0.982 185 E CA 0.383 56.797 56.400 0.023 0.000 0.809 185 E CB -0.505 29.208 29.700 0.022 0.000 0.756 185 E HN 0.272 nan 8.360 nan 0.000 0.459 186 L N 1.049 122.296 121.223 0.040 0.000 2.046 186 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 186 L C 2.263 179.175 176.870 0.069 0.000 1.077 186 L CA 2.130 57.009 54.840 0.066 0.000 0.747 186 L CB -0.564 41.536 42.059 0.069 0.000 0.896 186 L HN 0.089 nan 8.230 nan 0.000 0.432 187 K N -0.689 119.743 120.400 0.054 0.000 2.026 187 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 187 K C 2.035 178.659 176.600 0.041 0.000 1.048 187 K CA 1.452 57.770 56.287 0.052 0.000 0.929 187 K CB -0.331 32.192 32.500 0.039 0.000 0.713 187 K HN 0.457 nan 8.250 nan 0.000 0.439 188 A N 1.083 123.923 122.820 0.033 0.000 1.883 188 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 188 A C 2.357 179.960 177.584 0.031 0.000 1.186 188 A CA 2.099 54.153 52.037 0.028 0.000 0.624 188 A CB -1.002 18.012 19.000 0.023 0.000 0.822 188 A HN 0.514 nan 8.150 nan 0.000 0.444 189 A N -0.391 122.453 122.820 0.039 0.000 1.940 189 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 189 A C 2.135 179.743 177.584 0.040 0.000 1.176 189 A CA 1.704 53.766 52.037 0.043 0.000 0.631 189 A CB -0.567 18.466 19.000 0.054 0.000 0.814 189 A HN 0.520 nan 8.150 nan 0.000 0.446 190 I N -0.539 120.058 120.570 0.045 0.000 2.333 190 I HA -0.166 4.003 4.170 -0.001 0.000 0.246 190 I C 2.216 178.347 176.117 0.024 0.000 1.106 190 I CA 0.692 62.014 61.300 0.037 0.000 1.411 190 I CB -0.194 37.835 38.000 0.048 0.000 1.082 190 I HN 0.268 nan 8.210 nan 0.000 0.420 191 L N 0.497 121.735 121.223 0.025 0.000 2.131 191 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 191 L C 2.786 179.666 176.870 0.015 0.000 1.092 191 L CA 1.214 56.065 54.840 0.018 0.000 0.759 191 L CB -0.761 41.309 42.059 0.018 0.000 0.903 191 L HN 0.263 nan 8.230 nan 0.000 0.435 192 A N -0.270 122.562 122.820 0.019 0.000 1.930 192 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 192 A C 2.326 179.921 177.584 0.018 0.000 1.175 192 A CA 1.448 53.496 52.037 0.019 0.000 0.627 192 A CB -0.623 18.391 19.000 0.023 0.000 0.815 192 A HN 0.195 nan 8.150 nan 0.000 0.443 193 V N -0.100 119.824 119.914 0.017 0.000 2.295 193 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 193 V C 2.597 178.694 176.094 0.005 0.000 1.049 193 V CA 2.267 64.574 62.300 0.011 0.000 1.024 193 V CB -0.814 31.013 31.823 0.006 0.000 0.648 193 V HN 0.610 nan 8.190 nan 0.000 0.447 194 R N -0.031 120.470 120.500 0.003 0.000 2.096 194 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 194 R C 2.314 178.615 176.300 0.001 0.000 1.139 194 R CA 1.872 57.971 56.100 -0.001 0.000 0.952 194 R CB -0.478 29.822 30.300 0.000 0.000 0.854 194 R HN 0.528 nan 8.270 nan 0.000 0.436 195 A N 0.576 123.399 122.820 0.005 0.000 1.930 195 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 195 A C 1.374 178.961 177.584 0.006 0.000 1.175 195 A CA 1.788 53.827 52.037 0.005 0.000 0.627 195 A CB -0.164 18.840 19.000 0.006 0.000 0.815 195 A HN 0.346 nan 8.150 nan 0.000 0.443 196 D N -1.754 118.652 120.400 0.010 0.000 2.301 196 D HA 0.249 4.888 4.640 -0.001 0.000 0.206 196 D C 1.470 177.777 176.300 0.013 0.000 0.979 196 D CA 1.181 55.191 54.000 0.017 0.000 0.874 196 D CB -0.134 40.685 40.800 0.031 0.000 0.968 196 D HN 0.588 nan 8.370 nan 0.000 0.510 197 G N 0.571 109.375 108.800 0.005 0.000 2.148 197 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 197 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 197 G C 0.113 175.009 174.900 -0.007 0.000 0.981 197 G CA 0.459 45.557 45.100 -0.004 0.000 0.670 197 G HN 0.357 nan 8.290 nan 0.000 0.528 198 I N -0.723 119.847 120.570 0.001 0.000 2.827 198 I HA 0.692 4.861 4.170 -0.001 0.000 0.298 198 I C -0.491 175.626 176.117 0.000 0.000 1.235 198 I CA -0.900 60.396 61.300 -0.007 0.000 1.021 198 I CB 2.047 40.047 38.000 -0.001 0.000 1.259 198 I HN 0.440 nan 8.210 nan 0.000 0.427 199 C N 6.762 126.053 119.300 -0.015 0.000 2.408 199 C HA 0.845 5.305 4.460 -0.001 0.000 0.321 199 C C -0.956 174.021 174.990 -0.020 0.000 1.245 199 C CA -0.374 58.640 59.018 -0.007 0.000 1.523 199 C CB 0.615 28.349 27.740 -0.010 0.000 2.178 199 C HN 0.516 nan 8.230 nan 0.000 0.488 200 V N 7.143 127.056 119.914 -0.002 0.000 2.370 200 V HA 0.443 4.563 4.120 -0.001 0.000 0.283 200 V C -0.169 175.930 176.094 0.008 0.000 1.023 200 V CA -0.344 61.949 62.300 -0.012 0.000 0.857 200 V CB 1.328 33.150 31.823 -0.002 0.000 0.985 200 V HN 0.805 nan 8.190 nan 0.000 0.443 201 L N 4.353 125.576 121.223 -0.000 0.000 2.287 201 L HA 0.603 4.942 4.340 -0.001 0.000 0.287 201 L C -0.480 176.399 176.870 0.015 0.000 1.022 201 L CA -0.093 54.753 54.840 0.011 0.000 0.814 201 L CB 1.455 43.518 42.059 0.005 0.000 1.217 201 L HN 0.670 nan 8.230 nan 0.000 0.420 202 D N 4.887 125.302 120.400 0.024 0.000 2.485 202 D HA 0.242 4.881 4.640 -0.001 0.000 0.256 202 D C -0.250 176.066 176.300 0.028 0.000 1.141 202 D CA 0.023 54.040 54.000 0.029 0.000 0.942 202 D CB 0.354 41.176 40.800 0.036 0.000 1.003 202 D HN 0.579 nan 8.370 nan 0.000 0.507 203 Q N 0.974 120.788 119.800 0.023 0.000 2.494 203 Q HA -0.227 4.112 4.340 -0.001 0.000 0.272 203 Q C 0.423 176.436 176.000 0.022 0.000 1.145 203 Q CA 0.841 56.657 55.803 0.022 0.000 0.943 203 Q CB -1.110 27.642 28.738 0.024 0.000 1.338 203 Q HN 0.634 nan 8.270 nan 0.000 0.492 204 E N -0.224 119.988 120.200 0.020 0.000 2.318 204 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 204 E C 1.540 178.146 176.600 0.009 0.000 0.998 204 E CA 0.603 57.018 56.400 0.025 0.000 0.859 204 E CB 0.240 29.960 29.700 0.034 0.000 0.812 204 E HN 0.345 nan 8.360 nan 0.000 0.492 205 L N 0.604 121.824 121.223 -0.006 0.000 2.269 205 L HA 0.164 4.503 4.340 -0.001 0.000 0.200 205 L C 0.006 176.869 176.870 -0.010 0.000 1.069 205 L CA 1.213 56.039 54.840 -0.023 0.000 0.804 205 L CB 0.647 42.685 42.059 -0.035 0.000 0.987 205 L HN -0.177 nan 8.230 nan 0.000 0.468 206 E N -0.487 119.711 120.200 -0.003 0.000 2.331 206 E HA 0.543 4.892 4.350 -0.001 0.000 0.275 206 E C -0.944 175.660 176.600 0.008 0.000 0.895 206 E CA -0.617 55.783 56.400 0.001 0.000 0.753 206 E CB 1.652 31.349 29.700 -0.005 0.000 1.216 206 E HN 0.202 nan 8.360 nan 0.000 0.434 207 A N 1.164 123.990 122.820 0.010 0.000 2.567 207 A HA 0.377 4.696 4.320 -0.001 0.000 0.240 207 A C 1.270 178.862 177.584 0.013 0.000 1.053 207 A CA 1.229 53.273 52.037 0.013 0.000 0.755 207 A CB -0.644 18.363 19.000 0.012 0.000 0.978 207 A HN 0.969 nan 8.150 nan 0.000 0.507 208 G N 0.389 109.199 108.800 0.017 0.000 2.179 208 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.260 208 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.260 208 G C -0.051 174.863 174.900 0.024 0.000 0.977 208 G CA 0.534 45.646 45.100 0.020 0.000 0.641 208 G HN 1.749 nan 8.290 nan 0.000 0.533 209 L N 1.007 122.243 121.223 0.022 0.000 2.313 209 L HA 0.863 5.202 4.340 -0.001 0.000 0.283 209 L C 0.159 177.044 176.870 0.025 0.000 1.013 209 L CA -1.170 53.684 54.840 0.023 0.000 0.816 209 L CB 1.125 43.191 42.059 0.012 0.000 1.236 209 L HN 0.206 nan 8.230 nan 0.000 0.419 210 R N 2.778 123.296 120.500 0.031 0.000 2.803 210 R HA 0.843 5.183 4.340 -0.001 0.000 0.276 210 R C -0.842 175.463 176.300 0.009 0.000 0.978 210 R CA -0.590 55.523 56.100 0.022 0.000 0.939 210 R CB 2.140 32.457 30.300 0.029 0.000 1.179 210 R HN 0.867 nan 8.270 nan 0.000 0.472 214 A N 2.351 125.138 122.820 -0.055 0.000 2.384 214 A HA 1.020 5.339 4.320 -0.001 0.000 0.312 214 A C -3.004 174.549 177.584 -0.052 0.000 1.113 214 A CA -1.945 50.062 52.037 -0.049 0.000 0.779 214 A CB 1.381 20.353 19.000 -0.047 0.000 1.307 214 A HN 0.599 nan 8.150 nan 0.000 0.436 215 P HA 0.406 nan 4.420 nan 0.000 0.279 215 P C -0.958 176.312 177.300 -0.051 0.000 1.239 215 P CA 0.108 63.179 63.100 -0.049 0.000 0.789 215 P CB 0.715 32.391 31.700 -0.041 0.000 0.933 216 I N 3.629 124.167 120.570 -0.054 0.000 2.312 216 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 216 I C 1.040 177.129 176.117 -0.046 0.000 1.008 216 I CA -0.547 60.721 61.300 -0.054 0.000 1.226 216 I CB 0.890 38.855 38.000 -0.058 0.000 1.371 216 I HN 0.112 nan 8.210 nan 0.000 0.468 217 R N 3.699 124.173 120.500 -0.043 0.000 2.428 217 R HA 0.579 4.918 4.340 -0.001 0.000 0.294 217 R C 0.508 176.788 176.300 -0.035 0.000 1.000 217 R CA -0.485 55.593 56.100 -0.036 0.000 0.960 217 R CB 1.371 31.651 30.300 -0.032 0.000 1.076 217 R HN 0.777 nan 8.270 nan 0.000 0.475 218 G N 0.210 108.992 108.800 -0.030 0.000 2.563 218 G HA2 0.305 4.264 3.960 -0.001 0.000 0.283 218 G HA3 0.305 4.264 3.960 -0.001 0.000 0.283 218 G C 0.794 175.681 174.900 -0.023 0.000 1.309 218 G CA -0.034 45.050 45.100 -0.026 0.000 1.022 218 G HN 0.654 nan 8.290 nan 0.000 0.501 219 A N -0.441 122.367 122.820 -0.020 0.000 1.986 219 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 219 A C 2.627 180.202 177.584 -0.015 0.000 1.171 219 A CA 2.754 54.781 52.037 -0.017 0.000 0.640 219 A CB -0.870 18.121 19.000 -0.015 0.000 0.811 219 A HN 1.249 nan 8.150 nan 0.000 0.451 220 S N -1.809 113.882 115.700 -0.015 0.000 2.442 220 S HA 0.212 4.682 4.470 -0.001 0.000 0.236 220 S C 1.748 176.340 174.600 -0.014 0.000 1.007 220 S CA 1.407 59.599 58.200 -0.013 0.000 0.965 220 S CB -0.663 62.529 63.200 -0.013 0.000 0.773 220 S HN 1.980 nan 8.310 nan 0.000 0.504 221 G N 0.670 109.460 108.800 -0.017 0.000 2.225 221 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 221 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 221 G C 0.015 174.903 174.900 -0.019 0.000 0.988 221 G CA 0.265 45.354 45.100 -0.018 0.000 0.625 221 G HN 0.560 nan 8.290 nan 0.000 0.527 222 L N 1.532 122.744 121.223 -0.019 0.000 2.418 222 L HA 0.462 4.802 4.340 -0.001 0.000 0.265 222 L C 0.974 177.829 176.870 -0.025 0.000 1.143 222 L CA -0.521 54.307 54.840 -0.021 0.000 0.809 222 L CB 0.711 42.759 42.059 -0.018 0.000 1.124 222 L HN 0.055 nan 8.230 nan 0.000 0.456 223 T N 1.510 116.047 114.554 -0.028 0.000 2.817 223 T HA 0.117 4.467 4.350 -0.001 0.000 0.295 223 T C 0.988 175.668 174.700 -0.034 0.000 0.958 223 T CA -0.268 61.812 62.100 -0.034 0.000 1.157 223 T CB 0.771 69.616 68.868 -0.038 0.000 0.898 223 T HN 0.573 nan 8.240 nan 0.000 0.536 224 V N 0.598 120.490 119.914 -0.035 0.000 3.645 224 V HA 0.787 4.906 4.120 -0.001 0.000 0.275 224 V C 0.473 176.545 176.094 -0.037 0.000 1.356 224 V CA 0.467 62.748 62.300 -0.032 0.000 1.051 224 V CB -0.549 31.257 31.823 -0.028 0.000 0.828 224 V HN 0.963 nan 8.190 nan 0.000 0.441 225 A N -0.329 122.463 122.820 -0.047 0.000 2.511 225 A HA 0.963 5.283 4.320 -0.001 0.000 0.293 225 A C -0.974 176.569 177.584 -0.067 0.000 1.098 225 A CA -0.224 51.779 52.037 -0.057 0.000 0.643 225 A CB 0.907 19.876 19.000 -0.052 0.000 1.302 225 A HN 1.682 nan 8.150 nan 0.000 0.446 226 A N -0.695 122.074 122.820 -0.085 0.000 2.475 226 A HA 0.790 5.110 4.320 -0.001 0.000 0.301 226 A C -1.219 176.306 177.584 -0.099 0.000 1.059 226 A CA -0.205 51.778 52.037 -0.090 0.000 0.710 226 A CB 1.483 20.422 19.000 -0.101 0.000 1.288 226 A HN 2.211 nan 8.150 nan 0.000 0.408 227 V N 2.873 122.739 119.914 -0.080 0.000 2.628 227 V HA 0.795 4.914 4.120 -0.001 0.000 0.306 227 V C -1.123 174.933 176.094 -0.065 0.000 1.045 227 V CA -0.517 61.741 62.300 -0.069 0.000 0.905 227 V CB 1.787 33.580 31.823 -0.050 0.000 0.997 227 V HN 1.258 nan 8.190 nan 0.000 0.436 228 N N 5.393 124.061 118.700 -0.053 0.000 2.571 228 N HA 0.564 5.304 4.740 -0.001 0.000 0.273 228 N C -1.588 173.908 175.510 -0.023 0.000 1.340 228 N CA -0.709 52.315 53.050 -0.042 0.000 0.789 228 N CB 2.047 40.510 38.487 -0.040 0.000 1.514 228 N HN 0.578 nan 8.380 nan 0.000 0.499 229 I N -0.065 120.484 120.570 -0.036 0.000 2.569 229 I HA 0.427 4.597 4.170 -0.001 0.000 0.296 229 I C -0.308 175.796 176.117 -0.021 0.000 1.028 229 I CA -0.743 60.537 61.300 -0.033 0.000 1.082 229 I CB 2.029 39.981 38.000 -0.080 0.000 1.264 229 I HN 0.562 nan 8.210 nan 0.000 0.429 230 S N 3.066 118.770 115.700 0.006 0.000 2.538 230 S HA 0.756 5.226 4.470 -0.001 0.000 0.288 230 S C -0.906 173.712 174.600 0.029 0.000 1.108 230 S CA -0.301 57.910 58.200 0.019 0.000 0.971 230 S CB 1.638 64.867 63.200 0.048 0.000 1.041 230 S HN 0.713 nan 8.310 nan 0.000 0.483 231 T N 4.076 118.653 114.554 0.038 0.000 2.885 231 T HA 0.617 4.966 4.350 -0.001 0.000 0.322 231 T C -3.096 171.661 174.700 0.095 0.000 1.387 231 T CA -1.268 60.884 62.100 0.087 0.000 1.041 231 T CB 1.494 70.443 68.868 0.135 0.000 1.287 231 T HN 0.360 nan 8.240 nan 0.000 0.491 232 P HA 0.236 nan 4.420 nan 0.000 0.266 232 P C 0.298 177.657 177.300 0.099 0.000 1.195 232 P CA 0.001 63.145 63.100 0.075 0.000 0.768 232 P CB 0.405 32.136 31.700 0.052 0.000 0.838 233 A N 3.939 126.801 122.820 0.070 0.000 1.986 233 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 233 A C 2.023 179.645 177.584 0.064 0.000 1.171 233 A CA 2.180 54.260 52.037 0.072 0.000 0.640 233 A CB -1.541 17.488 19.000 0.047 0.000 0.811 233 A HN 0.564 nan 8.150 nan 0.000 0.451 234 A N -1.000 121.842 122.820 0.036 0.000 2.209 234 A HA 0.017 4.336 4.320 -0.001 0.000 0.212 234 A C 2.086 179.648 177.584 -0.037 0.000 1.158 234 A CA 0.933 52.973 52.037 0.004 0.000 0.742 234 A CB -0.317 18.681 19.000 -0.005 0.000 0.790 234 A HN 0.550 nan 8.150 nan 0.000 0.472 235 R N -2.196 118.280 120.500 -0.039 0.000 2.210 235 R HA 0.150 4.489 4.340 -0.001 0.000 0.203 235 R C -0.865 175.130 176.300 -0.508 0.000 1.010 235 R CA 0.584 56.536 56.100 -0.247 0.000 1.008 235 R CB 0.181 30.342 30.300 -0.232 0.000 0.923 235 R HN 0.556 nan 8.270 nan 0.000 0.469 236 Y N -0.574 119.733 120.300 0.011 0.000 2.442 236 Y HA 0.128 4.678 4.550 -0.001 0.000 0.330 236 Y C 0.008 175.919 175.900 0.018 0.000 1.100 236 Y CA -1.297 56.811 58.100 0.014 0.000 1.034 236 Y CB 1.518 39.984 38.460 0.010 0.000 1.285 236 Y HN -0.091 nan 8.280 nan 0.000 0.440 237 S N 1.938 117.729 115.700 0.151 0.000 2.580 237 S HA 0.139 4.608 4.470 -0.001 0.000 0.266 237 S C 1.067 175.749 174.600 0.136 0.000 1.354 237 S CA -0.463 57.807 58.200 0.116 0.000 1.008 237 S CB 0.552 63.803 63.200 0.084 0.000 0.898 237 S HN 0.767 nan 8.310 nan 0.000 0.555 238 L N 0.622 121.913 121.223 0.113 0.000 2.043 238 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 238 L C 2.724 179.717 176.870 0.206 0.000 1.075 238 L CA 1.824 56.746 54.840 0.136 0.000 0.752 238 L CB -0.826 41.306 42.059 0.122 0.000 0.891 238 L HN 0.704 nan 8.230 nan 0.000 0.432 239 E N -0.055 120.236 120.200 0.152 0.000 2.106 239 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 239 E C 1.782 178.480 176.600 0.163 0.000 0.984 239 E CA 1.156 57.644 56.400 0.147 0.000 0.806 239 E CB -0.159 29.586 29.700 0.075 0.000 0.750 239 E HN 0.390 nan 8.360 nan 0.000 0.458 240 D N 0.068 120.558 120.400 0.149 0.000 2.269 240 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 240 D C 1.828 178.199 176.300 0.119 0.000 0.963 240 D CA 0.462 54.559 54.000 0.162 0.000 0.864 240 D CB -0.055 40.870 40.800 0.209 0.000 0.936 240 D HN 0.173 nan 8.370 nan 0.000 0.505 241 L N -0.037 121.216 121.223 0.051 0.000 2.042 241 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 241 L C 2.112 178.876 176.870 -0.177 0.000 1.076 241 L CA 1.374 56.120 54.840 -0.157 0.000 0.749 241 L CB -0.517 41.420 42.059 -0.204 0.000 0.893 241 L HN 0.145 nan 8.230 nan 0.000 0.432 242 H N -1.270 117.787 119.070 -0.022 0.000 2.470 242 H HA -0.073 4.482 4.556 -0.001 0.000 0.289 242 H C 2.481 177.803 175.328 -0.011 0.000 1.033 242 H CA 1.311 57.348 56.048 -0.018 0.000 1.331 242 H CB 0.205 29.964 29.762 -0.006 0.000 1.414 242 H HN 0.354 nan 8.280 nan 0.000 0.545 243 S N -0.717 115.050 115.700 0.112 0.000 2.470 243 S HA -0.030 4.439 4.470 -0.001 0.000 0.222 243 S C 1.152 175.777 174.600 0.043 0.000 1.024 243 S CA 0.657 58.901 58.200 0.074 0.000 0.931 243 S CB 0.434 63.679 63.200 0.075 0.000 0.791 243 S HN 0.195 nan 8.310 nan 0.000 0.513 244 D N 0.832 121.248 120.400 0.027 0.000 2.324 244 D HA 0.341 4.980 4.640 -0.001 0.000 0.212 244 D C 1.675 177.942 176.300 -0.055 0.000 0.984 244 D CA 0.548 54.558 54.000 0.017 0.000 0.885 244 D CB 0.279 41.136 40.800 0.095 0.000 0.996 244 D HN 0.361 nan 8.370 nan 0.000 0.505 245 L N -0.534 120.613 121.223 -0.126 0.000 2.713 245 L HA 0.277 4.617 4.340 -0.001 0.000 0.223 245 L C 2.030 178.817 176.870 -0.138 0.000 1.040 245 L CA 0.113 54.845 54.840 -0.179 0.000 0.894 245 L CB 0.603 42.460 42.059 -0.336 0.000 1.361 245 L HN -0.144 nan 8.230 nan 0.000 0.490 246 I N 1.112 121.595 120.570 -0.146 0.000 2.252 246 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 246 I C -0.536 175.543 176.117 -0.064 0.000 1.102 246 I CA 1.288 62.513 61.300 -0.125 0.000 1.385 246 I CB -1.057 36.834 38.000 -0.181 0.000 1.064 246 I HN 0.174 nan 8.210 nan 0.000 0.414 247 P HA -0.117 nan 4.420 nan 0.000 0.215 247 P C 1.771 179.056 177.300 -0.026 0.000 1.153 247 P CA 1.458 64.546 63.100 -0.019 0.000 0.853 247 P CB 0.062 31.759 31.700 -0.004 0.000 0.788 248 S N -0.656 115.024 115.700 -0.034 0.000 2.383 248 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 248 S C 1.769 176.347 174.600 -0.036 0.000 1.026 248 S CA 0.820 59.002 58.200 -0.031 0.000 0.981 248 S CB -1.142 62.036 63.200 -0.036 0.000 0.818 248 S HN 0.054 nan 8.310 nan 0.000 0.472 249 L N 2.205 123.397 121.223 -0.051 0.000 2.012 249 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 249 L C 2.198 179.040 176.870 -0.046 0.000 1.073 249 L CA 1.773 56.581 54.840 -0.052 0.000 0.748 249 L CB -0.465 41.551 42.059 -0.071 0.000 0.891 249 L HN 0.124 nan 8.230 nan 0.000 0.431 250 R N -1.238 119.236 120.500 -0.043 0.000 2.081 250 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 250 R C 2.136 178.412 176.300 -0.040 0.000 1.131 250 R CA 1.584 57.661 56.100 -0.038 0.000 0.960 250 R CB -0.690 29.594 30.300 -0.028 0.000 0.856 250 R HN 0.322 nan 8.270 nan 0.000 0.436 251 V N 0.640 120.534 119.914 -0.033 0.000 2.332 251 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 251 V C 2.139 178.205 176.094 -0.048 0.000 1.055 251 V CA 2.293 64.573 62.300 -0.033 0.000 1.038 251 V CB -0.672 31.140 31.823 -0.018 0.000 0.651 251 V HN 0.429 nan 8.190 nan 0.000 0.450 252 T N 0.424 114.953 114.554 -0.041 0.000 2.720 252 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 252 T C 2.069 176.705 174.700 -0.106 0.000 1.037 252 T CA 1.677 63.745 62.100 -0.053 0.000 1.144 252 T CB -0.460 68.399 68.868 -0.015 0.000 0.864 252 T HN 0.591 nan 8.240 nan 0.000 0.444 253 A N 1.275 124.046 122.820 -0.083 0.000 1.902 253 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 253 A C 2.570 180.087 177.584 -0.111 0.000 1.181 253 A CA 2.082 54.064 52.037 -0.091 0.000 0.623 253 A CB -1.295 17.664 19.000 -0.067 0.000 0.818 253 A HN 0.463 nan 8.150 nan 0.000 0.443 254 T N 0.153 114.649 114.554 -0.096 0.000 2.759 254 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 254 T C 1.470 176.088 174.700 -0.135 0.000 1.042 254 T CA 1.689 63.734 62.100 -0.091 0.000 1.140 254 T CB -0.375 68.455 68.868 -0.063 0.000 0.864 254 T HN 0.470 nan 8.240 nan 0.000 0.455 255 D N 0.591 120.872 120.400 -0.199 0.000 2.137 255 D HA 0.084 4.723 4.640 -0.001 0.000 0.202 255 D C 2.093 178.070 176.300 -0.538 0.000 0.970 255 D CA 0.539 54.350 54.000 -0.315 0.000 0.837 255 D CB -0.295 40.313 40.800 -0.321 0.000 0.981 255 D HN 0.357 nan 8.370 nan 0.000 0.475 256 I N 1.223 121.463 120.570 -0.550 0.000 2.179 256 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 256 I C 2.223 178.232 176.117 -0.179 0.000 1.088 256 I CA 1.170 62.247 61.300 -0.372 0.000 1.357 256 I CB -0.257 37.626 38.000 -0.194 0.000 1.051 256 I HN -0.031 nan 8.210 nan 0.000 0.409 257 E N 0.305 120.421 120.200 -0.139 0.000 2.070 257 E HA -0.355 3.994 4.350 -0.001 0.000 0.197 257 E C 2.104 178.661 176.600 -0.072 0.000 1.004 257 E CA 1.806 58.155 56.400 -0.086 0.000 0.805 257 E CB -0.187 29.471 29.700 -0.071 0.000 0.744 257 E HN 0.417 nan 8.360 nan 0.000 0.451 258 Q N 1.118 120.867 119.800 -0.085 0.000 2.084 258 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 258 Q C 1.437 177.418 176.000 -0.031 0.000 0.978 258 Q CA 1.856 57.628 55.803 -0.052 0.000 0.844 258 Q CB -0.037 28.672 28.738 -0.047 0.000 0.898 258 Q HN 0.130 nan 8.270 nan 0.000 0.426 259 D N -0.315 120.065 120.400 -0.033 0.000 2.144 259 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 259 D C 1.829 178.134 176.300 0.008 0.000 0.978 259 D CA 0.747 54.760 54.000 0.021 0.000 0.833 259 D CB -0.084 40.783 40.800 0.112 0.000 0.961 259 D HN 0.294 nan 8.370 nan 0.000 0.470 260 L N 0.629 121.844 121.223 -0.014 0.000 1.989 260 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 260 L C 2.062 178.923 176.870 -0.015 0.000 1.071 260 L CA 1.214 56.044 54.840 -0.016 0.000 0.749 260 L CB -0.499 41.544 42.059 -0.028 0.000 0.890 260 L HN -0.015 nan 8.230 nan 0.000 0.431 261 A N -1.020 121.789 122.820 -0.019 0.000 2.253 261 A HA -0.038 4.281 4.320 -0.001 0.000 0.203 261 A C 0.497 178.075 177.584 -0.010 0.000 1.272 261 A CA 0.879 52.907 52.037 -0.016 0.000 0.847 261 A CB -0.702 18.287 19.000 -0.019 0.000 0.772 261 A HN 0.385 nan 8.150 nan 0.000 0.494 262 T N -0.075 114.475 114.554 -0.006 0.000 3.133 262 T HA 0.528 4.878 4.350 -0.001 0.000 0.368 262 T C 0.140 174.838 174.700 -0.002 0.000 1.190 262 T CA 0.307 62.406 62.100 -0.002 0.000 1.282 262 T CB 0.005 68.876 68.868 0.004 0.000 1.042 262 T HN 1.631 nan 8.240 nan 0.000 0.536 263 V N 0.000 119.911 119.914 -0.006 0.000 2.409 263 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 263 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 263 V CB 0.000 nan 31.823 nan 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556