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 3bxe_1_B DATA FIRST_RESID 86 DATA SEQUENCE SNAKDVLGLT LLEKTLKERL NLKDAIIVSG DSDQSPWVKK EMGRAAVACM DATA SEQUENCE KKRFSGKNIV AVTGGTTIEA VAEMMTPDSK NRELLFVPAR GGLGEDVKNQ DATA SEQUENCE ANTICAHMAE KASGTYRLLF VPGQLSQGAY SSIIEEPSVK EVLNTIKSAS DATA SEQUENCE MLVHGIGEAK TMAQRRNTPL EDLKKIDDND AVTEAFGYYF NADGEVVHKV DATA SEQUENCE HSVGMQLDDI DAIPDIIAVA GGSSKAEAIE AYFKKPRNTV LVTDEGAAKK DATA SEQUENCE LLR 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.599 174.600 -0.002 0.000 1.055 86 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 86 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 87 N N 2.900 121.599 118.700 -0.001 0.000 2.166 87 N HA -0.038 4.704 4.740 0.002 0.000 0.186 87 N C 2.033 177.544 175.510 0.001 0.000 1.019 87 N CA 1.676 54.726 53.050 -0.000 0.000 0.856 87 N CB -0.606 37.880 38.487 -0.000 0.000 0.993 87 N HN 0.770 nan 8.380 nan 0.000 0.426 88 A N 1.540 124.362 122.820 0.003 0.000 1.877 88 A HA -0.127 4.194 4.320 0.002 0.000 0.216 88 A C 2.141 179.729 177.584 0.007 0.000 1.186 88 A CA 1.292 53.332 52.037 0.006 0.000 0.620 88 A CB -0.329 18.676 19.000 0.007 0.000 0.822 88 A HN 0.204 nan 8.150 nan 0.000 0.443 89 K N -0.543 119.860 120.400 0.004 0.000 2.097 89 K HA -0.148 4.173 4.320 0.002 0.000 0.206 89 K C 1.555 178.156 176.600 0.001 0.000 1.049 89 K CA 1.455 57.744 56.287 0.003 0.000 0.933 89 K CB -0.295 32.205 32.500 -0.001 0.000 0.717 89 K HN 0.396 nan 8.250 nan 0.000 0.442 90 D N 0.683 121.083 120.400 0.000 0.000 2.084 90 D HA -0.145 4.496 4.640 0.002 0.000 0.194 90 D C 1.846 178.146 176.300 0.001 0.000 0.990 90 D CA 0.771 54.771 54.000 -0.001 0.000 0.826 90 D CB -0.383 40.417 40.800 -0.001 0.000 0.971 90 D HN -0.099 nan 8.370 nan 0.000 0.453 91 V N 0.384 120.299 119.914 0.003 0.000 2.515 91 V HA -0.126 3.995 4.120 0.002 0.000 0.250 91 V C 1.980 178.078 176.094 0.006 0.000 1.058 91 V CA 1.121 63.423 62.300 0.004 0.000 1.064 91 V CB -0.153 31.672 31.823 0.004 0.000 0.675 91 V HN 0.173 nan 8.190 nan 0.000 0.461 92 L N 0.108 121.336 121.223 0.008 0.000 2.591 92 L HA 0.324 4.665 4.340 0.002 0.000 0.228 92 L C 1.787 178.662 176.870 0.008 0.000 1.133 92 L CA 0.844 55.691 54.840 0.011 0.000 0.880 92 L CB -0.352 41.717 42.059 0.017 0.000 1.033 92 L HN 0.513 nan 8.230 nan 0.000 0.450 93 G N -0.038 108.764 108.800 0.004 0.000 2.162 93 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 93 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 93 G C 0.893 175.792 174.900 -0.002 0.000 0.976 93 G CA 0.511 45.611 45.100 0.001 0.000 0.655 93 G HN 0.328 nan 8.290 nan 0.000 0.533 94 L N 0.070 121.292 121.223 -0.001 0.000 2.141 94 L HA -0.038 4.304 4.340 0.002 0.000 0.209 94 L C 3.043 179.908 176.870 -0.009 0.000 1.094 94 L CA 1.891 56.728 54.840 -0.004 0.000 0.763 94 L CB -0.751 41.308 42.059 -0.000 0.000 0.908 94 L HN 0.321 nan 8.230 nan 0.000 0.437 95 T N 0.446 114.996 114.554 -0.008 0.000 2.684 95 T HA -0.216 4.135 4.350 0.002 0.000 0.267 95 T C 1.821 176.513 174.700 -0.013 0.000 1.036 95 T CA 1.561 63.654 62.100 -0.011 0.000 1.148 95 T CB -0.264 68.599 68.868 -0.009 0.000 0.863 95 T HN 0.143 nan 8.240 nan 0.000 0.436 96 L N 0.769 121.986 121.223 -0.011 0.000 2.056 96 L HA 0.115 4.456 4.340 0.002 0.000 0.207 96 L C 2.152 179.012 176.870 -0.015 0.000 1.078 96 L CA 1.410 56.243 54.840 -0.012 0.000 0.749 96 L CB -0.898 41.156 42.059 -0.009 0.000 0.901 96 L HN 0.136 nan 8.230 nan 0.000 0.433 97 L N -0.141 121.074 121.223 -0.014 0.000 2.046 97 L HA -0.210 4.131 4.340 0.002 0.000 0.208 97 L C 2.445 179.300 176.870 -0.025 0.000 1.077 97 L CA 1.842 56.672 54.840 -0.017 0.000 0.747 97 L CB -0.653 41.398 42.059 -0.014 0.000 0.896 97 L HN 0.406 nan 8.230 nan 0.000 0.432 98 E N -0.717 119.468 120.200 -0.026 0.000 2.051 98 E HA -0.298 4.054 4.350 0.002 0.000 0.192 98 E C 2.162 178.738 176.600 -0.040 0.000 0.991 98 E CA 1.448 57.827 56.400 -0.036 0.000 0.799 98 E CB -0.206 29.474 29.700 -0.033 0.000 0.748 98 E HN 0.432 nan 8.360 nan 0.000 0.449 99 K N 0.514 120.895 120.400 -0.031 0.000 2.032 99 K HA -0.162 4.160 4.320 0.002 0.000 0.209 99 K C 2.109 178.689 176.600 -0.033 0.000 1.048 99 K CA 1.835 58.104 56.287 -0.031 0.000 0.927 99 K CB -0.047 32.439 32.500 -0.023 0.000 0.712 99 K HN 0.034 nan 8.250 nan 0.000 0.441 100 T N 1.799 116.336 114.554 -0.029 0.000 2.708 100 T HA -0.152 4.199 4.350 0.002 0.000 0.266 100 T C 1.709 176.387 174.700 -0.036 0.000 1.037 100 T CA 1.236 63.319 62.100 -0.028 0.000 1.146 100 T CB -0.206 68.650 68.868 -0.021 0.000 0.865 100 T HN 0.147 nan 8.240 nan 0.000 0.435 101 L N 1.467 122.664 121.223 -0.044 0.000 2.046 101 L HA 0.038 4.379 4.340 0.002 0.000 0.208 101 L C 2.403 179.221 176.870 -0.087 0.000 1.077 101 L CA 1.818 56.622 54.840 -0.059 0.000 0.747 101 L CB -0.541 41.480 42.059 -0.062 0.000 0.896 101 L HN 0.108 nan 8.230 nan 0.000 0.432 102 K N -0.520 119.828 120.400 -0.087 0.000 2.063 102 K HA -0.236 4.086 4.320 0.002 0.000 0.208 102 K C 1.945 178.495 176.600 -0.084 0.000 1.048 102 K CA 1.999 58.225 56.287 -0.102 0.000 0.928 102 K CB -0.134 32.319 32.500 -0.080 0.000 0.713 102 K HN 0.477 nan 8.250 nan 0.000 0.442 103 E N -0.152 120.013 120.200 -0.058 0.000 2.072 103 E HA -0.201 4.150 4.350 0.002 0.000 0.191 103 E C 2.122 178.697 176.600 -0.041 0.000 0.985 103 E CA 0.965 57.339 56.400 -0.044 0.000 0.801 103 E CB -0.031 29.650 29.700 -0.032 0.000 0.750 103 E HN 0.163 nan 8.360 nan 0.000 0.452 104 R N 1.025 121.500 120.500 -0.041 0.000 2.091 104 R HA -0.091 4.251 4.340 0.002 0.000 0.238 104 R C 1.629 177.909 176.300 -0.033 0.000 1.136 104 R CA 1.400 57.482 56.100 -0.030 0.000 0.959 104 R CB -0.212 30.072 30.300 -0.025 0.000 0.856 104 R HN 0.154 nan 8.270 nan 0.000 0.437 105 L N 0.210 121.394 121.223 -0.066 0.000 2.667 105 L HA 0.209 4.550 4.340 0.002 0.000 0.232 105 L C 0.162 176.977 176.870 -0.091 0.000 1.138 105 L CA -0.167 54.626 54.840 -0.078 0.000 0.921 105 L CB -0.267 41.684 42.059 -0.180 0.000 1.180 105 L HN 0.301 nan 8.230 nan 0.000 0.487 106 N N 1.611 120.266 118.700 -0.075 0.000 2.688 106 N HA -0.213 4.528 4.740 0.002 0.000 0.258 106 N C -0.579 174.878 175.510 -0.089 0.000 1.016 106 N CA 0.552 53.565 53.050 -0.061 0.000 0.747 106 N CB -1.050 37.420 38.487 -0.027 0.000 0.895 106 N HN 0.301 nan 8.380 nan 0.000 0.543 107 L N 0.206 121.341 121.223 -0.146 0.000 2.399 107 L HA 0.243 4.584 4.340 0.002 0.000 0.265 107 L C 1.875 178.686 176.870 -0.098 0.000 1.089 107 L CA -0.657 54.073 54.840 -0.185 0.000 0.802 107 L CB 0.707 42.594 42.059 -0.286 0.000 1.180 107 L HN 0.180 nan 8.230 nan 0.000 0.454 108 K N -0.150 120.209 120.400 -0.068 0.000 2.097 108 K HA -0.060 4.262 4.320 0.002 0.000 0.205 108 K C -0.294 176.275 176.600 -0.050 0.000 1.050 108 K CA 1.236 57.500 56.287 -0.039 0.000 0.938 108 K CB 0.297 32.789 32.500 -0.013 0.000 0.718 108 K HN 0.566 nan 8.250 nan 0.000 0.442 109 D N -2.547 117.811 120.400 -0.070 0.000 2.648 109 D HA 0.293 4.934 4.640 0.002 0.000 0.244 109 D C -1.896 174.346 176.300 -0.097 0.000 1.244 109 D CA -0.401 53.556 54.000 -0.071 0.000 0.772 109 D CB 1.947 42.717 40.800 -0.050 0.000 1.379 109 D HN 0.096 nan 8.370 nan 0.000 0.428 110 A N 1.217 123.984 122.820 -0.088 0.000 2.343 110 A HA 0.804 5.125 4.320 0.002 0.000 0.316 110 A C -0.849 176.698 177.584 -0.062 0.000 1.104 110 A CA -0.506 51.475 52.037 -0.093 0.000 0.768 110 A CB 0.726 19.665 19.000 -0.102 0.000 1.213 110 A HN 0.431 nan 8.150 nan 0.000 0.456 111 I N 2.956 123.494 120.570 -0.054 0.000 2.418 111 I HA 0.422 4.593 4.170 0.002 0.000 0.287 111 I C -0.919 175.179 176.117 -0.032 0.000 1.008 111 I CA -0.162 61.116 61.300 -0.038 0.000 1.104 111 I CB 1.672 39.652 38.000 -0.034 0.000 1.264 111 I HN 0.505 nan 8.210 nan 0.000 0.438 112 I N 6.950 127.505 120.570 -0.025 0.000 2.465 112 I HA 0.443 4.614 4.170 0.002 0.000 0.291 112 I C -0.137 175.975 176.117 -0.009 0.000 1.014 112 I CA -1.030 60.258 61.300 -0.020 0.000 1.093 112 I CB 2.030 40.018 38.000 -0.021 0.000 1.267 112 I HN 0.276 nan 8.210 nan 0.000 0.431 113 V N 1.823 121.733 119.914 -0.007 0.000 2.834 113 V HA 0.569 4.691 4.120 0.002 0.000 0.313 113 V C 0.355 176.453 176.094 0.007 0.000 1.060 113 V CA -0.487 61.818 62.300 0.008 0.000 0.989 113 V CB 1.600 33.432 31.823 0.015 0.000 1.041 113 V HN 0.717 nan 8.190 nan 0.000 0.459 114 S N 1.714 117.433 115.700 0.033 0.000 2.572 114 S HA 0.623 5.094 4.470 0.002 0.000 0.279 114 S C 0.549 175.150 174.600 0.002 0.000 1.341 114 S CA 0.665 58.887 58.200 0.036 0.000 1.043 114 S CB 0.392 63.641 63.200 0.083 0.000 0.887 114 S HN 2.213 nan 8.310 nan 0.000 0.516 115 G N 1.705 110.493 108.800 -0.021 0.000 2.685 115 G HA2 -0.049 3.913 3.960 0.002 0.000 0.387 115 G HA3 -0.049 3.913 3.960 0.002 0.000 0.387 115 G C -1.392 173.436 174.900 -0.119 0.000 1.324 115 G CA -0.428 44.621 45.100 -0.085 0.000 0.878 115 G HN 0.725 nan 8.290 nan 0.000 0.527 116 D N -0.554 119.745 120.400 -0.169 0.000 2.471 116 D HA 0.572 5.213 4.640 0.002 0.000 0.245 116 D C 1.637 177.818 176.300 -0.200 0.000 1.116 116 D CA 0.339 54.253 54.000 -0.143 0.000 0.853 116 D CB 1.257 41.997 40.800 -0.100 0.000 1.123 116 D HN 0.765 nan 8.370 nan 0.000 0.540 117 S N 2.429 118.024 115.700 -0.174 0.000 2.442 117 S HA -0.154 4.317 4.470 0.002 0.000 0.236 117 S C 1.076 175.592 174.600 -0.141 0.000 1.007 117 S CA 0.616 58.706 58.200 -0.183 0.000 0.965 117 S CB 0.067 63.190 63.200 -0.129 0.000 0.773 117 S HN 0.397 nan 8.310 nan 0.000 0.504 118 D N 1.158 121.494 120.400 -0.107 0.000 2.264 118 D HA 0.010 4.651 4.640 0.002 0.000 0.208 118 D C 1.995 178.243 176.300 -0.087 0.000 0.966 118 D CA 0.824 54.777 54.000 -0.078 0.000 0.864 118 D CB -0.056 40.711 40.800 -0.054 0.000 0.933 118 D HN 0.424 nan 8.370 nan 0.000 0.499 119 Q N -0.598 119.128 119.800 -0.123 0.000 2.423 119 Q HA 0.203 4.544 4.340 0.002 0.000 0.231 119 Q C 0.080 175.976 176.000 -0.174 0.000 0.894 119 Q CA 0.400 56.132 55.803 -0.118 0.000 0.938 119 Q CB 0.956 29.632 28.738 -0.103 0.000 1.079 119 Q HN -0.017 nan 8.270 nan 0.000 0.552 120 S N 1.982 117.491 115.700 -0.318 0.000 2.707 120 S HA 0.330 4.801 4.470 0.002 0.000 0.312 120 S C -2.138 172.158 174.600 -0.507 0.000 1.116 120 S CA -1.027 56.834 58.200 -0.566 0.000 1.078 120 S CB 2.184 64.643 63.200 -1.236 0.000 0.997 120 S HN -0.069 nan 8.310 nan 0.000 0.477 121 P HA -0.062 nan 4.420 nan 0.000 0.218 121 P C 1.284 178.563 177.300 -0.035 0.000 1.149 121 P CA 0.667 63.721 63.100 -0.077 0.000 0.817 121 P CB -0.030 31.694 31.700 0.041 0.000 0.785 122 W N -0.722 120.577 121.300 -0.003 0.000 2.465 122 W HA -0.045 4.619 4.660 0.007 0.000 0.268 122 W C 1.261 177.777 176.519 -0.004 0.000 1.242 122 W CA 0.364 57.707 57.345 -0.004 0.000 1.248 122 W CB -1.797 27.660 29.460 -0.004 0.000 1.118 122 W HN -0.305 nan 8.180 nan 0.000 0.587 123 V N 2.100 121.689 119.914 -0.543 0.000 2.407 123 V HA -0.322 3.799 4.120 0.002 0.000 0.248 123 V C 2.756 178.779 176.094 -0.119 0.000 1.055 123 V CA 2.434 64.531 62.300 -0.340 0.000 1.049 123 V CB -1.056 30.503 31.823 -0.439 0.000 0.662 123 V HN 0.346 nan 8.190 nan 0.000 0.455 124 K N 0.317 120.655 120.400 -0.103 0.000 2.097 124 K HA -0.205 4.116 4.320 0.002 0.000 0.206 124 K C 2.196 178.796 176.600 -0.001 0.000 1.049 124 K CA 1.462 57.723 56.287 -0.045 0.000 0.933 124 K CB -0.088 32.388 32.500 -0.040 0.000 0.717 124 K HN 0.423 nan 8.250 nan 0.000 0.442 125 K N 0.275 120.695 120.400 0.033 0.000 2.097 125 K HA -0.124 4.197 4.320 0.002 0.000 0.206 125 K C 1.988 178.625 176.600 0.062 0.000 1.049 125 K CA 1.220 57.541 56.287 0.058 0.000 0.933 125 K CB 0.035 32.592 32.500 0.095 0.000 0.717 125 K HN 0.141 nan 8.250 nan 0.000 0.442 126 E N 0.715 120.965 120.200 0.083 0.000 2.106 126 E HA -0.103 4.249 4.350 0.002 0.000 0.192 126 E C 1.975 178.596 176.600 0.035 0.000 0.984 126 E CA 1.061 57.508 56.400 0.078 0.000 0.806 126 E CB -0.079 29.694 29.700 0.123 0.000 0.750 126 E HN 0.362 nan 8.360 nan 0.000 0.458 127 M N -0.127 119.480 119.600 0.013 0.000 2.108 127 M HA -0.119 4.362 4.480 0.002 0.000 0.261 127 M C 2.315 178.616 176.300 0.002 0.000 1.066 127 M CA 1.745 57.044 55.300 -0.002 0.000 1.107 127 M CB -0.641 31.949 32.600 -0.016 0.000 1.356 127 M HN 0.132 nan 8.290 nan 0.000 0.406 128 G N -0.050 108.755 108.800 0.009 0.000 2.446 128 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 128 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 128 G C 1.614 176.522 174.900 0.013 0.000 1.168 128 G CA 0.829 45.936 45.100 0.011 0.000 0.771 128 G HN 0.379 nan 8.290 nan 0.000 0.551 129 R N 0.500 121.011 120.500 0.019 0.000 2.091 129 R HA -0.028 4.313 4.340 0.002 0.000 0.238 129 R C 2.891 179.195 176.300 0.007 0.000 1.136 129 R CA 1.492 57.603 56.100 0.017 0.000 0.959 129 R CB -0.380 29.935 30.300 0.026 0.000 0.856 129 R HN 0.313 nan 8.270 nan 0.000 0.437 130 A N 0.573 123.395 122.820 0.004 0.000 1.898 130 A HA -0.079 4.242 4.320 0.002 0.000 0.216 130 A C 2.321 179.894 177.584 -0.019 0.000 1.181 130 A CA 1.591 53.624 52.037 -0.007 0.000 0.620 130 A CB -0.649 18.347 19.000 -0.006 0.000 0.819 130 A HN 0.523 nan 8.150 nan 0.000 0.442 131 A N -0.489 122.322 122.820 -0.015 0.000 1.877 131 A HA -0.025 4.297 4.320 0.002 0.000 0.216 131 A C 2.228 179.794 177.584 -0.030 0.000 1.186 131 A CA 1.810 53.834 52.037 -0.021 0.000 0.620 131 A CB -1.017 17.978 19.000 -0.009 0.000 0.822 131 A HN 0.392 nan 8.150 nan 0.000 0.443 132 V N -0.062 119.844 119.914 -0.013 0.000 2.332 132 V HA -0.294 3.827 4.120 0.002 0.000 0.248 132 V C 3.069 179.127 176.094 -0.060 0.000 1.055 132 V CA 2.055 64.347 62.300 -0.013 0.000 1.038 132 V CB -1.265 30.570 31.823 0.019 0.000 0.651 132 V HN 0.636 nan 8.190 nan 0.000 0.450 133 A N -1.085 121.707 122.820 -0.046 0.000 1.908 133 A HA -0.277 4.044 4.320 0.002 0.000 0.218 133 A C 2.378 179.903 177.584 -0.098 0.000 1.181 133 A CA 2.285 54.288 52.037 -0.057 0.000 0.627 133 A CB -1.154 17.826 19.000 -0.032 0.000 0.818 133 A HN 0.600 nan 8.150 nan 0.000 0.445 134 C N -0.995 118.248 119.300 -0.095 0.000 2.413 134 C HA -0.160 4.301 4.460 0.002 0.000 0.276 134 C C 2.891 177.759 174.990 -0.203 0.000 1.236 134 C CA 1.471 60.421 59.018 -0.113 0.000 1.735 134 C CB -1.337 26.356 27.740 -0.078 0.000 2.031 134 C HN 0.661 nan 8.230 nan 0.000 0.474 135 M N 0.413 119.852 119.600 -0.270 0.000 2.065 135 M HA -0.210 4.271 4.480 0.002 0.000 0.259 135 M C 2.262 177.928 176.300 -1.057 0.000 1.069 135 M CA 1.875 56.839 55.300 -0.560 0.000 1.110 135 M CB -0.530 31.816 32.600 -0.424 0.000 1.328 135 M HN 0.352 nan 8.290 nan 0.000 0.405 136 K N 0.132 120.100 120.400 -0.721 0.000 2.097 136 K HA -0.189 4.132 4.320 0.002 0.000 0.206 136 K C 2.023 178.466 176.600 -0.261 0.000 1.049 136 K CA 1.212 57.197 56.287 -0.504 0.000 0.933 136 K CB -0.228 32.195 32.500 -0.129 0.000 0.717 136 K HN 0.264 nan 8.250 nan 0.000 0.442 137 K N 0.939 121.216 120.400 -0.205 0.000 2.147 137 K HA -0.109 4.212 4.320 0.002 0.000 0.205 137 K C 1.683 178.230 176.600 -0.088 0.000 1.049 137 K CA 1.096 57.321 56.287 -0.104 0.000 0.936 137 K CB 0.247 32.697 32.500 -0.083 0.000 0.722 137 K HN 0.028 nan 8.250 nan 0.000 0.446 138 R N -0.433 119.972 120.500 -0.159 0.000 2.308 138 R HA 0.093 4.435 4.340 0.002 0.000 0.202 138 R C 0.041 176.361 176.300 0.033 0.000 0.898 138 R CA -0.177 55.879 56.100 -0.073 0.000 1.046 138 R CB 0.145 30.395 30.300 -0.083 0.000 1.026 138 R HN 0.015 nan 8.270 nan 0.000 0.512 139 F N 2.176 122.128 119.950 0.003 0.000 2.602 139 F HA -0.067 4.461 4.527 0.002 0.000 0.367 139 F C 1.692 177.486 175.800 -0.009 0.000 1.126 139 F CA -0.420 57.576 58.000 -0.008 0.000 1.321 139 F CB 0.214 39.212 39.000 -0.002 0.000 1.094 139 F HN -0.022 nan 8.300 nan 0.000 0.594 140 S N 0.928 116.739 115.700 0.185 0.000 2.721 140 S HA 0.629 5.100 4.470 0.002 0.000 0.296 140 S C 1.360 175.983 174.600 0.039 0.000 1.093 140 S CA -0.291 57.960 58.200 0.085 0.000 0.959 140 S CB 0.741 63.970 63.200 0.048 0.000 1.301 140 S HN 0.656 nan 8.310 nan 0.000 0.550 141 G N 0.117 108.924 108.800 0.011 0.000 2.442 141 G HA2 0.041 4.002 3.960 0.002 0.000 0.219 141 G HA3 0.041 4.002 3.960 0.002 0.000 0.219 141 G C 0.183 175.054 174.900 -0.048 0.000 1.141 141 G CA 0.589 45.682 45.100 -0.012 0.000 0.763 141 G HN 0.598 nan 8.290 nan 0.000 0.554 142 K N 0.453 120.820 120.400 -0.056 0.000 2.427 142 K HA 0.387 4.709 4.320 0.002 0.000 0.252 142 K C -1.416 175.118 176.600 -0.110 0.000 0.931 142 K CA -0.654 55.579 56.287 -0.090 0.000 0.793 142 K CB 1.908 34.369 32.500 -0.065 0.000 1.211 142 K HN 0.025 nan 8.250 nan 0.000 0.426 143 N N 3.087 121.677 118.700 -0.184 0.000 2.310 143 N HA 0.430 5.172 4.740 0.002 0.000 0.292 143 N C -1.138 174.225 175.510 -0.245 0.000 1.049 143 N CA -0.559 52.362 53.050 -0.215 0.000 0.849 143 N CB 2.257 40.513 38.487 -0.384 0.000 1.532 143 N HN 0.379 nan 8.380 nan 0.000 0.479 144 I N 1.894 122.360 120.570 -0.174 0.000 2.382 144 I HA 0.266 4.437 4.170 0.002 0.000 0.285 144 I C -0.441 175.585 176.117 -0.151 0.000 1.007 144 I CA -0.842 60.356 61.300 -0.170 0.000 1.142 144 I CB 1.715 39.658 38.000 -0.095 0.000 1.289 144 I HN 0.067 nan 8.210 nan 0.000 0.453 145 V N 6.039 125.807 119.914 -0.242 0.000 2.328 145 V HA 0.533 4.654 4.120 0.002 0.000 0.278 145 V C 0.565 176.669 176.094 0.017 0.000 1.021 145 V CA -0.544 61.681 62.300 -0.125 0.000 0.838 145 V CB 1.266 32.927 31.823 -0.271 0.000 0.999 145 V HN 0.789 nan 8.190 nan 0.000 0.447 146 A N 5.443 128.290 122.820 0.044 0.000 2.309 146 A HA 0.843 5.164 4.320 0.002 0.000 0.298 146 A C -0.187 177.459 177.584 0.104 0.000 1.165 146 A CA -0.384 51.688 52.037 0.059 0.000 0.821 146 A CB 1.127 20.131 19.000 0.007 0.000 1.102 146 A HN 1.358 nan 8.150 nan 0.000 0.500 147 V N 0.271 120.254 119.914 0.115 0.000 2.962 147 V HA 0.906 5.028 4.120 0.002 0.000 0.313 147 V C 0.049 176.201 176.094 0.097 0.000 1.099 147 V CA -0.025 62.351 62.300 0.127 0.000 0.971 147 V CB 1.260 33.171 31.823 0.147 0.000 1.028 147 V HN 1.230 nan 8.190 nan 0.000 0.430 148 T N 0.834 115.458 114.554 0.117 0.000 2.884 148 T HA 0.830 5.181 4.350 0.002 0.000 0.277 148 T C 0.631 175.369 174.700 0.063 0.000 0.976 148 T CA 0.057 62.221 62.100 0.106 0.000 0.956 148 T CB 1.325 70.292 68.868 0.166 0.000 1.113 148 T HN 1.483 nan 8.240 nan 0.000 0.554 149 G N -1.305 107.522 108.800 0.045 0.000 2.630 149 G HA2 0.625 4.586 3.960 0.002 0.000 0.223 149 G HA3 0.625 4.586 3.960 0.002 0.000 0.223 149 G C 0.533 175.448 174.900 0.025 0.000 1.434 149 G CA -0.432 44.680 45.100 0.020 0.000 1.057 149 G HN 1.858 nan 8.290 nan 0.000 0.570 150 G N -2.825 105.985 108.800 0.016 0.000 2.699 150 G HA2 0.175 4.136 3.960 0.002 0.000 0.686 150 G HA3 0.175 4.136 3.960 0.002 0.000 0.686 150 G C 0.873 175.782 174.900 0.015 0.000 1.301 150 G CA 0.641 45.749 45.100 0.014 0.000 0.816 150 G HN 1.694 nan 8.290 nan 0.000 0.595 151 T N -2.838 111.723 114.554 0.012 0.000 2.951 151 T HA -0.022 4.329 4.350 0.002 0.000 0.268 151 T C 2.270 176.976 174.700 0.010 0.000 1.073 151 T CA 2.609 64.718 62.100 0.014 0.000 1.134 151 T CB -0.303 68.570 68.868 0.009 0.000 0.884 151 T HN 0.842 nan 8.240 nan 0.000 0.479 152 T N 2.449 117.005 114.554 0.003 0.000 2.851 152 T HA 0.145 4.496 4.350 0.002 0.000 0.262 152 T C 1.818 176.521 174.700 0.006 0.000 1.043 152 T CA 0.760 62.859 62.100 -0.002 0.000 1.140 152 T CB -0.175 68.684 68.868 -0.014 0.000 0.872 152 T HN 0.276 nan 8.240 nan 0.000 0.446 153 I N 1.647 122.225 120.570 0.013 0.000 2.546 153 I HA -0.014 4.157 4.170 0.002 0.000 0.255 153 I C 2.509 178.641 176.117 0.027 0.000 1.163 153 I CA 1.045 62.359 61.300 0.024 0.000 1.457 153 I CB -1.285 36.738 38.000 0.038 0.000 1.092 153 I HN 0.241 nan 8.210 nan 0.000 0.434 154 E N 2.104 122.322 120.200 0.031 0.000 2.085 154 E HA -0.193 4.158 4.350 0.002 0.000 0.194 154 E C 2.223 178.842 176.600 0.033 0.000 0.994 154 E CA 1.881 58.311 56.400 0.050 0.000 0.801 154 E CB -0.180 29.559 29.700 0.064 0.000 0.743 154 E HN 0.386 nan 8.360 nan 0.000 0.453 155 A N 0.074 122.907 122.820 0.021 0.000 1.933 155 A HA -0.132 4.190 4.320 0.002 0.000 0.218 155 A C 2.503 180.095 177.584 0.013 0.000 1.175 155 A CA 1.619 53.665 52.037 0.015 0.000 0.628 155 A CB -0.752 18.255 19.000 0.011 0.000 0.814 155 A HN 0.202 nan 8.150 nan 0.000 0.444 156 V N -0.047 119.876 119.914 0.015 0.000 2.287 156 V HA -0.291 3.830 4.120 0.002 0.000 0.248 156 V C 3.062 179.163 176.094 0.013 0.000 1.053 156 V CA 2.062 64.373 62.300 0.019 0.000 1.027 156 V CB -1.387 30.453 31.823 0.028 0.000 0.646 156 V HN 0.618 nan 8.190 nan 0.000 0.447 157 A N -0.091 122.732 122.820 0.006 0.000 1.908 157 A HA -0.272 4.049 4.320 0.002 0.000 0.218 157 A C 2.200 179.769 177.584 -0.025 0.000 1.181 157 A CA 2.113 54.139 52.037 -0.020 0.000 0.627 157 A CB -0.556 18.448 19.000 0.006 0.000 0.818 157 A HN 0.545 nan 8.150 nan 0.000 0.445 158 E N -0.672 119.518 120.200 -0.016 0.000 2.153 158 E HA -0.117 4.235 4.350 0.002 0.000 0.194 158 E C 1.673 178.264 176.600 -0.016 0.000 0.988 158 E CA 1.252 57.634 56.400 -0.030 0.000 0.811 158 E CB -0.184 29.503 29.700 -0.021 0.000 0.746 158 E HN 0.454 nan 8.360 nan 0.000 0.466 159 M N -0.312 119.288 119.600 -0.001 0.000 2.495 159 M HA 0.188 4.669 4.480 0.002 0.000 0.237 159 M C 0.582 176.891 176.300 0.015 0.000 1.131 159 M CA -0.035 55.270 55.300 0.009 0.000 1.032 159 M CB -0.768 31.842 32.600 0.017 0.000 1.513 159 M HN 0.173 nan 8.290 nan 0.000 0.488 160 M N 1.922 121.528 119.600 0.010 0.000 2.248 160 M HA 0.195 4.676 4.480 0.002 0.000 0.337 160 M C 0.252 176.571 176.300 0.031 0.000 1.121 160 M CA 0.526 55.843 55.300 0.029 0.000 1.155 160 M CB 0.496 33.099 32.600 0.004 0.000 1.514 160 M HN 0.328 nan 8.290 nan 0.000 0.452 161 T N 2.245 116.836 114.554 0.061 0.000 2.864 161 T HA 0.792 5.144 4.350 0.002 0.000 0.299 161 T C -2.888 171.866 174.700 0.090 0.000 1.166 161 T CA -1.818 60.317 62.100 0.058 0.000 1.007 161 T CB 1.247 70.144 68.868 0.049 0.000 1.219 161 T HN 0.464 nan 8.240 nan 0.000 0.506 162 P HA 0.219 nan 4.420 nan 0.000 0.268 162 P C -0.746 176.620 177.300 0.110 0.000 1.208 162 P CA -0.018 63.136 63.100 0.090 0.000 0.777 162 P CB 0.222 31.960 31.700 0.063 0.000 0.875 163 D N 0.236 120.710 120.400 0.123 0.000 2.325 163 D HA 0.062 4.704 4.640 0.002 0.000 0.251 163 D C 1.029 177.384 176.300 0.091 0.000 1.196 163 D CA 0.078 54.161 54.000 0.139 0.000 0.866 163 D CB 0.450 41.337 40.800 0.146 0.000 1.101 163 D HN 0.180 nan 8.370 nan 0.000 0.476 164 S N 3.388 119.138 115.700 0.083 0.000 2.474 164 S HA -0.134 4.337 4.470 0.002 0.000 0.235 164 S C 1.328 175.959 174.600 0.052 0.000 0.997 164 S CA 0.676 58.911 58.200 0.058 0.000 0.949 164 S CB -0.099 63.130 63.200 0.049 0.000 0.766 164 S HN 0.488 nan 8.310 nan 0.000 0.517 165 K N 0.945 121.384 120.400 0.065 0.000 2.444 165 K HA 0.189 4.510 4.320 0.002 0.000 0.193 165 K C -0.165 176.459 176.600 0.039 0.000 1.024 165 K CA 0.026 56.345 56.287 0.053 0.000 1.077 165 K CB -0.082 32.459 32.500 0.067 0.000 0.833 165 K HN 0.231 nan 8.250 nan 0.000 0.517 166 N N 2.079 120.802 118.700 0.039 0.000 2.727 166 N HA -0.193 4.548 4.740 0.002 0.000 0.249 166 N C -0.817 174.692 175.510 -0.001 0.000 1.048 166 N CA 0.925 53.987 53.050 0.020 0.000 0.714 166 N CB -0.937 37.560 38.487 0.017 0.000 0.959 166 N HN 0.315 nan 8.380 nan 0.000 0.544 167 R N 0.674 121.166 120.500 -0.013 0.000 2.560 167 R HA 0.239 4.580 4.340 0.002 0.000 0.270 167 R C 0.702 176.933 176.300 -0.114 0.000 1.074 167 R CA -0.475 55.593 56.100 -0.054 0.000 1.140 167 R CB 1.016 31.289 30.300 -0.045 0.000 1.073 167 R HN 0.217 nan 8.270 nan 0.000 0.527 168 E N 2.207 122.332 120.200 -0.124 0.000 2.257 168 E HA 0.104 4.455 4.350 0.002 0.000 0.278 168 E C -1.063 175.393 176.600 -0.240 0.000 1.049 168 E CA -0.120 56.198 56.400 -0.135 0.000 0.876 168 E CB 0.465 30.106 29.700 -0.099 0.000 1.035 168 E HN 0.296 nan 8.360 nan 0.000 0.419 169 L N 6.153 127.237 121.223 -0.232 0.000 2.372 169 L HA 0.397 4.739 4.340 0.002 0.000 0.273 169 L C -1.048 175.659 176.870 -0.272 0.000 0.989 169 L CA -0.950 53.658 54.840 -0.387 0.000 0.841 169 L CB 1.309 43.169 42.059 -0.332 0.000 1.225 169 L HN 0.467 nan 8.230 nan 0.000 0.414 170 L N 3.612 124.611 121.223 -0.373 0.000 2.333 170 L HA 0.647 4.988 4.340 0.002 0.000 0.280 170 L C -1.352 175.328 176.870 -0.317 0.000 1.004 170 L CA 0.061 54.789 54.840 -0.185 0.000 0.820 170 L CB 1.268 43.262 42.059 -0.108 0.000 1.247 170 L HN 0.200 nan 8.230 nan 0.000 0.416 171 F N 5.118 125.101 119.950 0.055 0.000 2.436 171 F HA 0.731 5.259 4.527 0.002 0.000 0.340 171 F C 0.166 176.013 175.800 0.078 0.000 1.113 171 F CA -0.597 57.444 58.000 0.068 0.000 1.022 171 F CB 1.990 41.040 39.000 0.084 0.000 1.128 171 F HN 0.429 nan 8.300 nan 0.000 0.466 172 V N 0.846 120.875 119.914 0.191 0.000 2.962 172 V HA 0.719 4.840 4.120 0.002 0.000 0.313 172 V C -2.849 173.297 176.094 0.087 0.000 1.099 172 V CA -2.884 59.484 62.300 0.114 0.000 0.971 172 V CB 1.991 33.843 31.823 0.049 0.000 1.028 172 V HN 0.465 nan 8.190 nan 0.000 0.430 173 P HA 0.274 nan 4.420 nan 0.000 0.275 173 P C 0.514 177.822 177.300 0.014 0.000 1.227 173 P CA 0.241 63.349 63.100 0.014 0.000 0.781 173 P CB 1.736 33.413 31.700 -0.038 0.000 0.906 174 A N 4.510 127.344 122.820 0.022 0.000 1.898 174 A HA -0.070 4.251 4.320 0.002 0.000 0.216 174 A C 1.249 178.841 177.584 0.012 0.000 1.181 174 A CA 1.194 53.233 52.037 0.003 0.000 0.620 174 A CB -0.275 18.716 19.000 -0.016 0.000 0.819 174 A HN 0.595 nan 8.150 nan 0.000 0.442 175 R N -3.051 117.467 120.500 0.030 0.000 3.145 175 R HA 0.481 4.823 4.340 0.002 0.000 0.253 175 R C 0.634 176.944 176.300 0.016 0.000 1.289 175 R CA -0.513 55.610 56.100 0.038 0.000 1.030 175 R CB 0.001 30.346 30.300 0.076 0.000 1.387 175 R HN 0.230 nan 8.270 nan 0.000 0.466 176 G N -0.779 108.036 108.800 0.024 0.000 2.525 176 G HA2 0.216 4.177 3.960 0.002 0.000 0.276 176 G HA3 0.216 4.177 3.960 0.002 0.000 0.276 176 G C 0.808 175.715 174.900 0.011 0.000 1.388 176 G CA 0.035 45.143 45.100 0.014 0.000 1.050 176 G HN 0.565 nan 8.290 nan 0.000 0.520 177 G N -1.704 107.106 108.800 0.018 0.000 2.484 177 G HA2 0.066 4.027 3.960 0.002 0.000 0.218 177 G HA3 0.066 4.027 3.960 0.002 0.000 0.218 177 G C 1.077 175.994 174.900 0.027 0.000 1.130 177 G CA 0.629 45.742 45.100 0.021 0.000 0.784 177 G HN 0.825 nan 8.290 nan 0.000 0.543 178 L N -1.333 119.909 121.223 0.031 0.000 4.429 178 L HA -0.257 4.084 4.340 0.002 0.000 0.422 178 L C 1.709 178.604 176.870 0.042 0.000 1.149 178 L CA 0.424 55.282 54.840 0.031 0.000 0.972 178 L CB -1.657 40.415 42.059 0.021 0.000 2.059 178 L HN 0.764 nan 8.230 nan 0.000 0.870 179 G N -1.441 107.385 108.800 0.042 0.000 2.159 179 G HA2 -0.232 3.730 3.960 0.002 0.000 0.256 179 G HA3 -0.232 3.730 3.960 0.002 0.000 0.256 179 G C 0.228 175.152 174.900 0.039 0.000 0.977 179 G CA 0.450 45.576 45.100 0.044 0.000 0.652 179 G HN 0.442 nan 8.290 nan 0.000 0.531 180 E N 1.225 121.446 120.200 0.035 0.000 2.390 180 E HA 0.251 4.603 4.350 0.002 0.000 0.261 180 E C 0.252 176.869 176.600 0.028 0.000 1.076 180 E CA -0.328 56.089 56.400 0.029 0.000 0.905 180 E CB 0.568 30.282 29.700 0.022 0.000 0.984 180 E HN 0.341 nan 8.360 nan 0.000 0.427 181 D N 0.967 121.382 120.400 0.025 0.000 2.368 181 D HA -0.076 4.565 4.640 0.002 0.000 0.240 181 D C 1.225 177.538 176.300 0.022 0.000 1.169 181 D CA -0.095 53.920 54.000 0.025 0.000 0.906 181 D CB 1.216 42.030 40.800 0.023 0.000 1.187 181 D HN 0.174 nan 8.370 nan 0.000 0.435 182 V N 2.428 122.356 119.914 0.024 0.000 2.392 182 V HA -0.274 3.848 4.120 0.002 0.000 0.249 182 V C 2.179 178.277 176.094 0.006 0.000 1.059 182 V CA 2.265 64.578 62.300 0.021 0.000 1.051 182 V CB -0.297 31.544 31.823 0.030 0.000 0.658 182 V HN 0.605 nan 8.190 nan 0.000 0.455 183 K N -0.186 120.224 120.400 0.017 0.000 2.152 183 K HA -0.197 4.124 4.320 0.002 0.000 0.206 183 K C 1.519 178.124 176.600 0.008 0.000 1.048 183 K CA 2.001 58.302 56.287 0.022 0.000 0.933 183 K CB -0.198 32.325 32.500 0.037 0.000 0.721 183 K HN 0.545 nan 8.250 nan 0.000 0.447 184 N N 0.928 119.633 118.700 0.007 0.000 2.236 184 N HA 0.005 4.746 4.740 0.002 0.000 0.196 184 N C -0.421 175.086 175.510 -0.005 0.000 1.114 184 N CA 0.160 53.213 53.050 0.005 0.000 0.859 184 N CB 0.543 39.038 38.487 0.014 0.000 0.982 184 N HN 0.320 nan 8.380 nan 0.000 0.493 185 Q N 0.004 119.795 119.800 -0.015 0.000 2.373 185 Q HA 0.279 4.620 4.340 0.002 0.000 0.255 185 Q C 1.103 177.078 176.000 -0.043 0.000 0.980 185 Q CA -0.234 55.557 55.803 -0.019 0.000 0.882 185 Q CB 0.978 29.708 28.738 -0.013 0.000 1.249 185 Q HN 0.146 nan 8.270 nan 0.000 0.438 186 A N 3.242 126.045 122.820 -0.029 0.000 1.917 186 A HA -0.279 4.042 4.320 0.002 0.000 0.219 186 A C 1.530 179.068 177.584 -0.077 0.000 1.182 186 A CA 1.880 53.898 52.037 -0.032 0.000 0.633 186 A CB -0.399 18.596 19.000 -0.008 0.000 0.819 186 A HN 0.773 nan 8.150 nan 0.000 0.448 187 N N -0.394 118.245 118.700 -0.102 0.000 2.149 187 N HA -0.108 4.633 4.740 0.002 0.000 0.188 187 N C 1.732 177.132 175.510 -0.184 0.000 1.019 187 N CA 1.909 54.872 53.050 -0.145 0.000 0.857 187 N CB -0.715 37.670 38.487 -0.171 0.000 0.997 187 N HN 0.546 nan 8.380 nan 0.000 0.426 188 T N 1.247 115.683 114.554 -0.198 0.000 2.701 188 T HA -0.005 4.347 4.350 0.002 0.000 0.263 188 T C 2.002 176.378 174.700 -0.540 0.000 1.040 188 T CA 0.565 62.445 62.100 -0.367 0.000 1.147 188 T CB -0.141 68.559 68.868 -0.280 0.000 0.865 188 T HN 0.041 nan 8.240 nan 0.000 0.426 189 I N 1.084 121.482 120.570 -0.287 0.000 2.208 189 I HA -0.150 4.022 4.170 0.002 0.000 0.245 189 I C 2.774 178.790 176.117 -0.170 0.000 1.097 189 I CA 0.674 61.873 61.300 -0.169 0.000 1.363 189 I CB -0.739 37.229 38.000 -0.054 0.000 1.051 189 I HN 0.385 nan 8.210 nan 0.000 0.413 190 C N 0.435 119.638 119.300 -0.161 0.000 2.413 190 C HA -0.181 4.280 4.460 0.002 0.000 0.277 190 C C 3.165 177.977 174.990 -0.295 0.000 1.228 190 C CA 1.135 60.075 59.018 -0.131 0.000 1.731 190 C CB -1.356 26.357 27.740 -0.045 0.000 2.042 190 C HN 0.563 nan 8.230 nan 0.000 0.468 191 A N -0.833 121.710 122.820 -0.461 0.000 1.902 191 A HA -0.191 4.130 4.320 0.002 0.000 0.217 191 A C 1.890 179.239 177.584 -0.391 0.000 1.181 191 A CA 1.991 53.561 52.037 -0.778 0.000 0.623 191 A CB -1.261 17.289 19.000 -0.751 0.000 0.818 191 A HN 0.888 nan 8.150 nan 0.000 0.443 192 H N -1.801 117.092 119.070 -0.295 0.000 2.321 192 H HA -0.104 4.452 4.556 0.001 0.000 0.300 192 H C 2.228 177.408 175.328 -0.246 0.000 1.087 192 H CA 1.504 57.426 56.048 -0.211 0.000 1.319 192 H CB -0.117 29.561 29.762 -0.140 0.000 1.379 192 H HN 0.498 nan 8.280 nan 0.000 0.501 193 M N 0.452 119.937 119.600 -0.191 0.000 2.132 193 M HA -0.137 4.344 4.480 0.002 0.000 0.263 193 M C 2.564 178.473 176.300 -0.653 0.000 1.065 193 M CA 1.462 56.526 55.300 -0.393 0.000 1.122 193 M CB 0.008 32.324 32.600 -0.473 0.000 1.365 193 M HN 0.329 nan 8.290 nan 0.000 0.411 194 A N 0.176 122.580 122.820 -0.693 0.000 1.902 194 A HA -0.207 4.114 4.320 0.002 0.000 0.217 194 A C 1.779 179.293 177.584 -0.116 0.000 1.181 194 A CA 2.017 53.788 52.037 -0.444 0.000 0.623 194 A CB -0.786 18.238 19.000 0.040 0.000 0.818 194 A HN 0.660 nan 8.150 nan 0.000 0.443 195 E N -0.148 119.995 120.200 -0.095 0.000 2.051 195 E HA -0.172 4.179 4.350 0.002 0.000 0.192 195 E C 2.005 178.590 176.600 -0.025 0.000 0.991 195 E CA 1.266 57.660 56.400 -0.010 0.000 0.799 195 E CB -0.101 29.592 29.700 -0.011 0.000 0.748 195 E HN 0.377 nan 8.360 nan 0.000 0.449 196 K N 0.245 120.602 120.400 -0.070 0.000 2.147 196 K HA -0.057 4.264 4.320 0.002 0.000 0.205 196 K C 1.941 178.533 176.600 -0.013 0.000 1.049 196 K CA 1.056 57.316 56.287 -0.046 0.000 0.936 196 K CB -0.067 32.395 32.500 -0.063 0.000 0.722 196 K HN 0.081 nan 8.250 nan 0.000 0.446 197 A N 0.664 123.467 122.820 -0.028 0.000 2.208 197 A HA -0.001 4.320 4.320 0.002 0.000 0.209 197 A C 1.015 178.662 177.584 0.106 0.000 1.161 197 A CA 0.745 52.828 52.037 0.076 0.000 0.782 197 A CB -0.089 19.004 19.000 0.154 0.000 0.816 197 A HN 0.226 nan 8.150 nan 0.000 0.477 198 S N -1.809 113.936 115.700 0.075 0.000 3.614 198 S HA -0.121 4.351 4.470 0.002 0.000 0.360 198 S C 0.746 175.418 174.600 0.120 0.000 1.023 198 S CA 0.836 59.086 58.200 0.085 0.000 1.114 198 S CB -1.582 61.657 63.200 0.064 0.000 0.907 198 S HN 1.538 nan 8.310 nan 0.000 0.470 199 G N 0.168 109.083 108.800 0.191 0.000 2.795 199 G HA2 0.763 4.725 3.960 0.002 0.000 0.267 199 G HA3 0.763 4.725 3.960 0.002 0.000 0.267 199 G C -0.073 174.978 174.900 0.251 0.000 1.362 199 G CA 0.165 45.416 45.100 0.252 0.000 1.048 199 G HN 0.989 nan 8.290 nan 0.000 0.547 200 T N -2.720 111.981 114.554 0.245 0.000 2.949 200 T HA 0.720 5.071 4.350 0.002 0.000 0.287 200 T C -0.809 174.087 174.700 0.328 0.000 1.034 200 T CA -0.591 61.619 62.100 0.182 0.000 1.018 200 T CB 1.681 70.567 68.868 0.029 0.000 1.135 200 T HN 1.066 nan 8.240 nan 0.000 0.532 201 Y N -1.914 118.462 120.300 0.126 0.000 2.597 201 Y HA 0.821 5.373 4.550 0.003 0.000 0.340 201 Y C -0.975 174.969 175.900 0.073 0.000 1.097 201 Y CA -1.538 56.639 58.100 0.129 0.000 1.037 201 Y CB 1.650 40.183 38.460 0.121 0.000 1.305 201 Y HN 0.718 nan 8.280 nan 0.000 0.463 202 R N 2.573 123.186 120.500 0.188 0.000 2.538 202 R HA 0.588 4.929 4.340 0.002 0.000 0.292 202 R C -1.565 174.800 176.300 0.110 0.000 1.008 202 R CA -0.786 55.366 56.100 0.087 0.000 0.896 202 R CB 2.415 32.729 30.300 0.024 0.000 1.187 202 R HN 0.779 nan 8.270 nan 0.000 0.440 203 L N 2.858 124.127 121.223 0.078 0.000 2.387 203 L HA 0.591 4.932 4.340 0.002 0.000 0.266 203 L C -0.129 176.538 176.870 -0.338 0.000 1.059 203 L CA -0.987 53.759 54.840 -0.157 0.000 0.801 203 L CB 1.103 43.008 42.059 -0.256 0.000 1.223 203 L HN 0.352 nan 8.230 nan 0.000 0.456 204 L N 1.679 122.578 121.223 -0.540 0.000 2.343 204 L HA 0.434 4.775 4.340 0.002 0.000 0.278 204 L C -1.496 175.054 176.870 -0.535 0.000 0.996 204 L CA -0.334 54.295 54.840 -0.351 0.000 0.831 204 L CB 1.314 43.271 42.059 -0.171 0.000 1.232 204 L HN 0.457 nan 8.230 nan 0.000 0.413 205 F N 4.973 124.942 119.950 0.031 0.000 2.371 205 F HA 0.320 4.848 4.527 0.001 0.000 0.343 205 F C -0.020 175.794 175.800 0.023 0.000 1.150 205 F CA -0.526 57.490 58.000 0.028 0.000 1.220 205 F CB 1.156 40.170 39.000 0.024 0.000 1.475 205 F HN 0.004 nan 8.300 nan 0.000 0.521 206 V N 2.707 122.706 119.914 0.143 0.000 2.383 206 V HA 0.299 4.420 4.120 0.002 0.000 0.264 206 V C -2.171 174.003 176.094 0.133 0.000 1.001 206 V CA -1.701 60.672 62.300 0.121 0.000 0.828 206 V CB 0.723 32.599 31.823 0.089 0.000 1.069 206 V HN 0.301 nan 8.190 nan 0.000 0.451 207 P HA 0.116 nan 4.420 nan 0.000 0.265 207 P C 1.354 178.722 177.300 0.112 0.000 1.187 207 P CA 0.381 63.551 63.100 0.116 0.000 0.766 207 P CB 0.929 32.693 31.700 0.106 0.000 0.820 208 G N 1.989 110.842 108.800 0.089 0.000 2.448 208 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 208 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 208 G C 0.935 175.871 174.900 0.061 0.000 1.127 208 G CA 0.407 45.552 45.100 0.075 0.000 0.766 208 G HN 0.587 nan 8.290 nan 0.000 0.552 209 Q N -0.551 119.285 119.800 0.061 0.000 2.280 209 Q HA 0.243 4.584 4.340 0.002 0.000 0.202 209 Q C -0.190 175.840 176.000 0.050 0.000 0.903 209 Q CA -0.675 55.156 55.803 0.046 0.000 0.948 209 Q CB 0.266 29.028 28.738 0.040 0.000 1.058 209 Q HN 0.195 nan 8.270 nan 0.000 0.493 210 L N 1.972 123.240 121.223 0.075 0.000 2.499 210 L HA -0.019 4.322 4.340 0.002 0.000 0.273 210 L C 0.783 177.695 176.870 0.069 0.000 1.195 210 L CA 0.502 55.397 54.840 0.092 0.000 0.882 210 L CB 0.577 42.736 42.059 0.166 0.000 1.133 210 L HN 0.172 nan 8.230 nan 0.000 0.483 211 S N 3.175 118.910 115.700 0.058 0.000 2.580 211 S HA 0.040 4.512 4.470 0.002 0.000 0.266 211 S C 0.971 175.608 174.600 0.061 0.000 1.354 211 S CA -0.224 58.000 58.200 0.040 0.000 1.008 211 S CB 0.359 63.579 63.200 0.034 0.000 0.898 211 S HN 0.656 nan 8.310 nan 0.000 0.555 212 Q N 1.509 121.325 119.800 0.027 0.000 2.112 212 Q HA -0.107 4.234 4.340 0.002 0.000 0.206 212 Q C 2.318 178.376 176.000 0.097 0.000 0.987 212 Q CA 1.728 57.553 55.803 0.036 0.000 0.858 212 Q CB -0.893 27.844 28.738 -0.002 0.000 0.905 212 Q HN 0.981 nan 8.270 nan 0.000 0.420 213 G N 0.335 109.174 108.800 0.066 0.000 2.403 213 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 213 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 213 G C 1.477 176.419 174.900 0.071 0.000 1.154 213 G CA 0.719 45.855 45.100 0.061 0.000 0.784 213 G HN 0.412 nan 8.290 nan 0.000 0.538 214 A N 0.082 122.948 122.820 0.078 0.000 1.898 214 A HA -0.024 4.297 4.320 0.002 0.000 0.216 214 A C 2.169 179.809 177.584 0.093 0.000 1.181 214 A CA 1.629 53.709 52.037 0.071 0.000 0.620 214 A CB -0.690 18.351 19.000 0.067 0.000 0.819 214 A HN 0.470 nan 8.150 nan 0.000 0.442 215 Y N 1.194 121.499 120.300 0.008 0.000 2.128 215 Y HA -0.215 4.337 4.550 0.002 0.000 0.284 215 Y C 2.713 178.618 175.900 0.008 0.000 1.154 215 Y CA 1.938 60.044 58.100 0.009 0.000 1.149 215 Y CB -0.351 38.110 38.460 0.002 0.000 0.976 215 Y HN 0.296 nan 8.280 nan 0.000 0.505 216 S N -0.436 115.337 115.700 0.121 0.000 2.382 216 S HA -0.209 4.262 4.470 0.002 0.000 0.228 216 S C 2.129 176.696 174.600 -0.055 0.000 1.027 216 S CA 1.427 59.643 58.200 0.027 0.000 0.991 216 S CB -0.470 62.779 63.200 0.082 0.000 0.823 216 S HN 0.536 nan 8.310 nan 0.000 0.469 217 S N 1.346 117.028 115.700 -0.030 0.000 2.368 217 S HA 0.029 4.500 4.470 0.002 0.000 0.225 217 S C 1.781 176.340 174.600 -0.069 0.000 1.030 217 S CA 1.053 59.232 58.200 -0.036 0.000 0.999 217 S CB -0.298 62.895 63.200 -0.011 0.000 0.844 217 S HN 0.419 nan 8.310 nan 0.000 0.459 218 I N 0.359 120.867 120.570 -0.104 0.000 2.400 218 I HA -0.028 4.143 4.170 0.002 0.000 0.248 218 I C 2.069 178.083 176.117 -0.171 0.000 1.109 218 I CA 0.534 61.769 61.300 -0.109 0.000 1.425 218 I CB -0.163 37.791 38.000 -0.075 0.000 1.094 218 I HN 0.179 nan 8.210 nan 0.000 0.425 219 I N 0.929 121.300 120.570 -0.331 0.000 2.530 219 I HA -0.247 3.924 4.170 0.002 0.000 0.257 219 I C 2.116 178.130 176.117 -0.173 0.000 1.179 219 I CA 1.643 62.730 61.300 -0.355 0.000 1.440 219 I CB -0.285 37.317 38.000 -0.663 0.000 1.087 219 I HN 0.154 nan 8.210 nan 0.000 0.440 220 E N 0.529 120.653 120.200 -0.127 0.000 2.478 220 E HA 0.026 4.377 4.350 0.002 0.000 0.194 220 E C 0.395 176.966 176.600 -0.048 0.000 1.045 220 E CA 0.091 56.449 56.400 -0.070 0.000 0.868 220 E CB -0.146 29.523 29.700 -0.052 0.000 0.885 220 E HN 0.472 nan 8.360 nan 0.000 0.505 221 E N 1.354 121.524 120.200 -0.050 0.000 2.376 221 E HA 0.006 4.357 4.350 0.002 0.000 0.266 221 E C -1.659 174.930 176.600 -0.019 0.000 1.009 221 E CA -1.727 54.656 56.400 -0.028 0.000 0.902 221 E CB 0.807 30.495 29.700 -0.020 0.000 0.972 221 E HN -0.085 nan 8.360 nan 0.000 0.439 222 P HA -0.217 nan 4.420 nan 0.000 0.216 222 P C 1.434 178.733 177.300 -0.002 0.000 1.153 222 P CA 1.778 64.873 63.100 -0.008 0.000 0.858 222 P CB 0.171 31.867 31.700 -0.006 0.000 0.789 223 S N -1.510 114.194 115.700 0.007 0.000 2.382 223 S HA -0.114 4.357 4.470 0.002 0.000 0.228 223 S C 1.983 176.598 174.600 0.025 0.000 1.027 223 S CA 1.412 59.625 58.200 0.022 0.000 0.991 223 S CB -1.641 61.583 63.200 0.040 0.000 0.823 223 S HN -0.024 nan 8.310 nan 0.000 0.469 224 V N 2.142 122.065 119.914 0.015 0.000 2.407 224 V HA -0.061 4.060 4.120 0.002 0.000 0.245 224 V C 2.607 178.696 176.094 -0.008 0.000 1.041 224 V CA 1.798 64.102 62.300 0.006 0.000 1.040 224 V CB -0.642 31.172 31.823 -0.016 0.000 0.671 224 V HN 0.452 nan 8.190 nan 0.000 0.455 225 K N 0.078 120.470 120.400 -0.014 0.000 2.103 225 K HA -0.248 4.073 4.320 0.002 0.000 0.207 225 K C 2.173 178.769 176.600 -0.007 0.000 1.048 225 K CA 1.852 58.131 56.287 -0.013 0.000 0.930 225 K CB -0.156 32.334 32.500 -0.015 0.000 0.716 225 K HN 0.563 nan 8.250 nan 0.000 0.444 226 E N 0.742 120.940 120.200 -0.004 0.000 2.031 226 E HA -0.180 4.171 4.350 0.002 0.000 0.193 226 E C 1.888 178.486 176.600 -0.004 0.000 0.994 226 E CA 1.342 57.739 56.400 -0.004 0.000 0.800 226 E CB 0.154 29.852 29.700 -0.002 0.000 0.752 226 E HN 0.037 nan 8.360 nan 0.000 0.447 227 V N 1.446 121.360 119.914 -0.000 0.000 2.343 227 V HA -0.264 3.857 4.120 0.002 0.000 0.247 227 V C 2.518 178.609 176.094 -0.005 0.000 1.051 227 V CA 1.522 63.821 62.300 -0.002 0.000 1.036 227 V CB -0.543 31.278 31.823 -0.005 0.000 0.654 227 V HN 0.338 nan 8.190 nan 0.000 0.451 228 L N 0.340 121.561 121.223 -0.004 0.000 2.012 228 L HA -0.256 4.085 4.340 0.002 0.000 0.210 228 L C 2.462 179.330 176.870 -0.002 0.000 1.073 228 L CA 2.373 57.212 54.840 -0.000 0.000 0.748 228 L CB -0.859 41.202 42.059 0.003 0.000 0.891 228 L HN 0.454 nan 8.230 nan 0.000 0.431 229 N N -0.620 118.077 118.700 -0.004 0.000 2.104 229 N HA -0.185 4.557 4.740 0.002 0.000 0.190 229 N C 1.641 177.145 175.510 -0.010 0.000 1.024 229 N CA 1.999 55.046 53.050 -0.006 0.000 0.853 229 N CB 0.020 38.503 38.487 -0.007 0.000 1.008 229 N HN 0.182 nan 8.380 nan 0.000 0.424 230 T N 0.417 114.965 114.554 -0.011 0.000 2.708 230 T HA -0.081 4.270 4.350 0.002 0.000 0.266 230 T C 1.885 176.575 174.700 -0.017 0.000 1.037 230 T CA 1.301 63.391 62.100 -0.016 0.000 1.146 230 T CB -0.326 68.533 68.868 -0.014 0.000 0.865 230 T HN 0.236 nan 8.240 nan 0.000 0.435 231 I N 0.762 121.324 120.570 -0.012 0.000 2.264 231 I HA -0.187 3.984 4.170 0.002 0.000 0.248 231 I C 2.621 178.727 176.117 -0.018 0.000 1.111 231 I CA 1.276 62.567 61.300 -0.014 0.000 1.382 231 I CB -0.291 37.704 38.000 -0.009 0.000 1.060 231 I HN 0.167 nan 8.210 nan 0.000 0.418 232 K N 0.292 120.684 120.400 -0.013 0.000 2.209 232 K HA -0.079 4.242 4.320 0.002 0.000 0.204 232 K C 1.461 178.051 176.600 -0.017 0.000 1.048 232 K CA 1.045 57.325 56.287 -0.013 0.000 0.940 232 K CB 0.086 32.582 32.500 -0.006 0.000 0.729 232 K HN 0.143 nan 8.250 nan 0.000 0.451 233 S N 0.553 116.241 115.700 -0.019 0.000 2.583 233 S HA 0.247 4.718 4.470 0.002 0.000 0.239 233 S C -0.346 174.237 174.600 -0.027 0.000 0.966 233 S CA -0.381 57.805 58.200 -0.022 0.000 0.973 233 S CB 0.701 63.887 63.200 -0.022 0.000 0.794 233 S HN 0.351 nan 8.310 nan 0.000 0.463 234 A N 1.853 124.655 122.820 -0.029 0.000 2.567 234 A HA 0.232 4.553 4.320 0.002 0.000 0.240 234 A C 1.323 178.893 177.584 -0.023 0.000 1.053 234 A CA 0.255 52.273 52.037 -0.031 0.000 0.755 234 A CB 0.131 19.113 19.000 -0.030 0.000 0.978 234 A HN 0.506 nan 8.150 nan 0.000 0.507 235 S N 1.977 117.663 115.700 -0.022 0.000 2.503 235 S HA 0.328 4.799 4.470 0.002 0.000 0.215 235 S C 0.433 175.046 174.600 0.022 0.000 1.003 235 S CA 0.522 58.720 58.200 -0.003 0.000 0.910 235 S CB -0.118 63.077 63.200 -0.007 0.000 0.790 235 S HN 0.845 nan 8.310 nan 0.000 0.514 236 M N 0.987 120.602 119.600 0.025 0.000 2.470 236 M HA 0.630 5.112 4.480 0.002 0.000 0.285 236 M C -2.572 173.758 176.300 0.051 0.000 1.213 236 M CA -1.054 54.281 55.300 0.058 0.000 0.901 236 M CB 2.241 34.909 32.600 0.114 0.000 1.718 236 M HN 0.215 nan 8.290 nan 0.000 0.469 237 L N 4.769 126.033 121.223 0.067 0.000 2.381 237 L HA 0.791 5.132 4.340 0.002 0.000 0.274 237 L C -1.911 175.045 176.870 0.144 0.000 0.988 237 L CA -0.451 54.437 54.840 0.080 0.000 0.824 237 L CB 2.197 44.271 42.059 0.024 0.000 1.263 237 L HN 0.520 nan 8.230 nan 0.000 0.410 238 V N 5.205 125.212 119.914 0.156 0.000 2.407 238 V HA 0.594 4.715 4.120 0.002 0.000 0.291 238 V C -0.845 175.357 176.094 0.180 0.000 1.018 238 V CA -0.445 61.938 62.300 0.140 0.000 0.842 238 V CB 1.176 33.074 31.823 0.125 0.000 0.996 238 V HN 1.025 nan 8.190 nan 0.000 0.426 239 H N 1.934 121.051 119.070 0.079 0.000 2.961 239 H HA 0.870 5.426 4.556 0.001 0.000 0.371 239 H C -0.023 175.331 175.328 0.045 0.000 1.190 239 H CA -0.353 55.751 56.048 0.093 0.000 1.138 239 H CB 1.838 31.717 29.762 0.194 0.000 1.816 239 H HN 0.696 nan 8.280 nan 0.000 0.551 240 G N 0.678 109.524 108.800 0.078 0.000 2.535 240 G HA2 0.558 4.519 3.960 0.002 0.000 0.303 240 G HA3 0.558 4.519 3.960 0.002 0.000 0.303 240 G C -0.823 174.054 174.900 -0.038 0.000 1.237 240 G CA -0.981 44.101 45.100 -0.029 0.000 0.986 240 G HN 0.670 nan 8.290 nan 0.000 0.494 241 I N -0.178 120.328 120.570 -0.107 0.000 2.569 241 I HA 0.532 4.703 4.170 0.002 0.000 0.290 241 I C 0.291 176.348 176.117 -0.099 0.000 1.088 241 I CA -0.699 60.499 61.300 -0.170 0.000 1.047 241 I CB 2.484 40.343 38.000 -0.235 0.000 1.237 241 I HN 0.689 nan 8.210 nan 0.000 0.421 242 G N 3.652 112.395 108.800 -0.095 0.000 2.569 242 G HA2 0.551 4.513 3.960 0.002 0.000 0.300 242 G HA3 0.551 4.513 3.960 0.002 0.000 0.300 242 G C -1.103 173.789 174.900 -0.015 0.000 1.269 242 G CA -0.525 44.548 45.100 -0.046 0.000 0.959 242 G HN 0.572 nan 8.290 nan 0.000 0.478 243 E N 0.126 120.335 120.200 0.014 0.000 2.384 243 E HA 0.288 4.639 4.350 0.002 0.000 0.266 243 E C 1.303 177.954 176.600 0.084 0.000 1.012 243 E CA 0.171 56.598 56.400 0.045 0.000 0.901 243 E CB 1.637 31.361 29.700 0.040 0.000 0.967 243 E HN 0.489 nan 8.360 nan 0.000 0.435 244 A N 4.866 127.767 122.820 0.135 0.000 1.883 244 A HA -0.276 4.046 4.320 0.002 0.000 0.217 244 A C 1.966 179.677 177.584 0.211 0.000 1.186 244 A CA 2.042 54.239 52.037 0.266 0.000 0.624 244 A CB -0.444 18.727 19.000 0.285 0.000 0.822 244 A HN 0.740 nan 8.150 nan 0.000 0.444 245 K N -1.351 119.113 120.400 0.107 0.000 2.057 245 K HA -0.102 4.219 4.320 0.002 0.000 0.206 245 K C 1.792 178.429 176.600 0.062 0.000 1.050 245 K CA 1.827 58.149 56.287 0.060 0.000 0.935 245 K CB -0.949 31.570 32.500 0.030 0.000 0.715 245 K HN 0.265 nan 8.250 nan 0.000 0.439 246 T N 1.480 116.072 114.554 0.062 0.000 2.746 246 T HA -0.059 4.292 4.350 0.002 0.000 0.267 246 T C 1.916 176.654 174.700 0.063 0.000 1.039 246 T CA 1.465 63.594 62.100 0.047 0.000 1.142 246 T CB -0.068 68.819 68.868 0.032 0.000 0.866 246 T HN 0.156 nan 8.240 nan 0.000 0.444 247 M N 1.067 120.725 119.600 0.097 0.000 2.156 247 M HA 0.138 4.620 4.480 0.002 0.000 0.264 247 M C 2.831 179.231 176.300 0.166 0.000 1.067 247 M CA 1.157 56.526 55.300 0.114 0.000 1.131 247 M CB -1.538 31.116 32.600 0.090 0.000 1.368 247 M HN 0.297 nan 8.290 nan 0.000 0.416 248 A N -0.029 122.914 122.820 0.204 0.000 1.933 248 A HA -0.197 4.124 4.320 0.002 0.000 0.218 248 A C 2.132 179.743 177.584 0.045 0.000 1.175 248 A CA 1.522 53.622 52.037 0.104 0.000 0.628 248 A CB -0.643 18.333 19.000 -0.039 0.000 0.814 248 A HN 0.616 nan 8.150 nan 0.000 0.444 249 Q N -1.181 118.642 119.800 0.039 0.000 2.083 249 Q HA -0.109 4.233 4.340 0.002 0.000 0.198 249 Q C 2.382 178.398 176.000 0.027 0.000 0.969 249 Q CA 1.382 57.197 55.803 0.020 0.000 0.838 249 Q CB -0.164 28.583 28.738 0.016 0.000 0.900 249 Q HN 0.673 nan 8.270 nan 0.000 0.436 250 R N 0.769 121.292 120.500 0.037 0.000 2.092 250 R HA -0.040 4.301 4.340 0.002 0.000 0.231 250 R C 0.427 176.749 176.300 0.036 0.000 1.119 250 R CA 0.605 56.725 56.100 0.033 0.000 0.970 250 R CB 0.264 30.583 30.300 0.032 0.000 0.864 250 R HN 0.056 nan 8.270 nan 0.000 0.440 251 R N 0.931 121.461 120.500 0.050 0.000 2.583 251 R HA 0.044 4.385 4.340 0.002 0.000 0.268 251 R C 0.358 176.680 176.300 0.037 0.000 1.101 251 R CA -0.042 56.088 56.100 0.050 0.000 1.180 251 R CB 0.228 30.574 30.300 0.076 0.000 1.128 251 R HN 0.219 nan 8.270 nan 0.000 0.568 252 N N 0.190 118.910 118.700 0.033 0.000 2.802 252 N HA -0.030 4.712 4.740 0.002 0.000 0.288 252 N C -1.003 174.515 175.510 0.013 0.000 1.268 252 N CA -0.142 52.921 53.050 0.021 0.000 1.035 252 N CB 0.018 38.517 38.487 0.020 0.000 1.353 252 N HN 0.345 nan 8.380 nan 0.000 0.522 253 T N 2.734 117.294 114.554 0.010 0.000 2.822 253 T HA 0.066 4.418 4.350 0.002 0.000 0.288 253 T C -2.190 172.493 174.700 -0.029 0.000 0.991 253 T CA -0.329 61.766 62.100 -0.009 0.000 1.176 253 T CB 0.199 69.043 68.868 -0.040 0.000 0.951 253 T HN 0.319 nan 8.240 nan 0.000 0.526 254 P HA 0.009 nan 4.420 nan 0.000 0.265 254 P C 1.054 178.317 177.300 -0.062 0.000 1.187 254 P CA -0.452 62.629 63.100 -0.032 0.000 0.766 254 P CB 0.401 32.089 31.700 -0.019 0.000 0.820 255 L N 4.508 125.699 121.223 -0.053 0.000 2.021 255 L HA -0.255 4.086 4.340 0.002 0.000 0.215 255 L C 2.063 178.881 176.870 -0.087 0.000 1.074 255 L CA 2.047 56.849 54.840 -0.064 0.000 0.760 255 L CB -1.215 40.817 42.059 -0.046 0.000 0.889 255 L HN 0.553 nan 8.230 nan 0.000 0.433 256 E N -1.892 118.261 120.200 -0.079 0.000 2.110 256 E HA -0.247 4.105 4.350 0.002 0.000 0.193 256 E C 1.434 177.940 176.600 -0.156 0.000 0.988 256 E CA 1.497 57.843 56.400 -0.091 0.000 0.804 256 E CB -0.571 29.093 29.700 -0.060 0.000 0.745 256 E HN 0.548 nan 8.360 nan 0.000 0.458 257 D N 1.166 121.449 120.400 -0.195 0.000 2.162 257 D HA -0.006 4.635 4.640 0.002 0.000 0.203 257 D C 2.280 178.321 176.300 -0.432 0.000 0.967 257 D CA 0.545 54.309 54.000 -0.392 0.000 0.840 257 D CB -0.140 40.463 40.800 -0.329 0.000 0.972 257 D HN 0.205 nan 8.370 nan 0.000 0.482 258 L N 0.778 121.839 121.223 -0.271 0.000 2.013 258 L HA -0.217 4.124 4.340 0.002 0.000 0.212 258 L C 2.362 179.107 176.870 -0.209 0.000 1.073 258 L CA 1.358 56.060 54.840 -0.231 0.000 0.753 258 L CB -0.317 41.657 42.059 -0.142 0.000 0.890 258 L HN -0.027 nan 8.230 nan 0.000 0.432 259 K N 0.029 120.325 120.400 -0.172 0.000 2.057 259 K HA -0.237 4.084 4.320 0.002 0.000 0.207 259 K C 2.171 178.677 176.600 -0.156 0.000 1.049 259 K CA 1.482 57.688 56.287 -0.135 0.000 0.931 259 K CB -0.137 32.302 32.500 -0.102 0.000 0.714 259 K HN 0.168 nan 8.250 nan 0.000 0.440 260 K N 1.209 121.479 120.400 -0.218 0.000 2.057 260 K HA -0.115 4.207 4.320 0.002 0.000 0.207 260 K C 1.986 178.450 176.600 -0.228 0.000 1.049 260 K CA 1.235 57.390 56.287 -0.221 0.000 0.931 260 K CB -0.042 32.279 32.500 -0.298 0.000 0.714 260 K HN 0.047 nan 8.250 nan 0.000 0.440 261 I N 1.188 121.557 120.570 -0.335 0.000 2.226 261 I HA -0.277 3.895 4.170 0.002 0.000 0.245 261 I C 2.310 178.334 176.117 -0.155 0.000 1.100 261 I CA 1.270 62.394 61.300 -0.293 0.000 1.374 261 I CB -0.270 37.449 38.000 -0.467 0.000 1.057 261 I HN 0.313 nan 8.210 nan 0.000 0.413 262 D N 0.729 121.044 120.400 -0.142 0.000 2.103 262 D HA -0.166 4.475 4.640 0.002 0.000 0.199 262 D C 1.656 177.921 176.300 -0.060 0.000 0.978 262 D CA 1.233 55.182 54.000 -0.084 0.000 0.829 262 D CB -0.040 40.713 40.800 -0.079 0.000 0.981 262 D HN 0.219 nan 8.370 nan 0.000 0.464 263 D N 0.447 120.806 120.400 -0.068 0.000 2.182 263 D HA -0.105 4.536 4.640 0.002 0.000 0.201 263 D C 1.219 177.500 176.300 -0.031 0.000 0.986 263 D CA 0.736 54.708 54.000 -0.046 0.000 0.847 263 D CB -0.256 40.513 40.800 -0.051 0.000 0.942 263 D HN 0.251 nan 8.370 nan 0.000 0.467 264 N N 1.001 119.680 118.700 -0.034 0.000 2.268 264 N HA -0.044 4.698 4.740 0.002 0.000 0.204 264 N C -0.668 174.847 175.510 0.008 0.000 1.124 264 N CA 0.103 53.147 53.050 -0.010 0.000 0.838 264 N CB 0.650 39.133 38.487 -0.006 0.000 0.994 264 N HN 0.042 nan 8.380 nan 0.000 0.489 265 D N 0.695 121.095 120.400 0.000 0.000 2.697 265 D HA -0.172 4.470 4.640 0.002 0.000 0.238 265 D C 0.088 176.415 176.300 0.044 0.000 1.152 265 D CA 0.487 54.497 54.000 0.017 0.000 0.666 265 D CB -1.344 39.468 40.800 0.020 0.000 1.037 265 D HN 0.319 nan 8.370 nan 0.000 0.423 266 A N 0.170 123.018 122.820 0.047 0.000 2.462 266 A HA 0.412 4.734 4.320 0.002 0.000 0.243 266 A C 1.535 179.188 177.584 0.114 0.000 1.076 266 A CA 0.340 52.442 52.037 0.108 0.000 0.773 266 A CB 0.827 19.906 19.000 0.132 0.000 1.010 266 A HN 0.703 nan 8.150 nan 0.000 0.493 267 V N -0.766 119.235 119.914 0.144 0.000 3.485 267 V HA 0.403 4.524 4.120 0.002 0.000 0.280 267 V C 0.480 176.652 176.094 0.130 0.000 1.495 267 V CA 0.997 63.367 62.300 0.116 0.000 1.018 267 V CB -0.274 31.600 31.823 0.085 0.000 0.818 267 V HN 0.989 nan 8.190 nan 0.000 0.436 268 T N 0.311 114.975 114.554 0.183 0.000 2.864 268 T HA 0.596 4.948 4.350 0.002 0.000 0.299 268 T C -2.040 172.776 174.700 0.193 0.000 1.166 268 T CA -0.207 61.987 62.100 0.157 0.000 1.007 268 T CB 2.330 71.275 68.868 0.128 0.000 1.219 268 T HN 0.513 nan 8.240 nan 0.000 0.506 269 E N 0.874 121.095 120.200 0.035 0.000 2.343 269 E HA 0.666 5.017 4.350 0.002 0.000 0.278 269 E C -2.003 174.463 176.600 -0.223 0.000 0.910 269 E CA -0.711 55.579 56.400 -0.183 0.000 0.757 269 E CB 1.975 31.386 29.700 -0.481 0.000 1.218 269 E HN 0.942 nan 8.360 nan 0.000 0.435 270 A N 2.964 125.591 122.820 -0.321 0.000 2.488 270 A HA 0.532 4.854 4.320 0.002 0.000 0.295 270 A C -0.626 176.423 177.584 -0.891 0.000 1.045 270 A CA -0.320 51.354 52.037 -0.606 0.000 0.703 270 A CB -0.084 18.303 19.000 -1.022 0.000 1.271 270 A HN 1.077 nan 8.150 nan 0.000 0.400 271 F N 0.390 120.331 119.950 -0.016 0.000 3.019 271 F HA -0.124 4.406 4.527 0.005 0.000 0.259 271 F C 1.212 177.048 175.800 0.060 0.000 0.976 271 F CA 0.722 58.736 58.000 0.023 0.000 0.876 271 F CB -1.712 37.294 39.000 0.009 0.000 0.784 271 F HN 2.371 nan 8.300 nan 0.000 0.786 272 G N -1.479 107.270 108.800 -0.085 0.000 2.136 272 G HA2 -0.317 3.645 3.960 0.002 0.000 0.242 272 G HA3 -0.317 3.645 3.960 0.002 0.000 0.242 272 G C -0.297 174.350 174.900 -0.422 0.000 0.989 272 G CA 0.113 45.093 45.100 -0.199 0.000 0.682 272 G HN 0.913 nan 8.290 nan 0.000 0.522 273 Y N -0.729 119.269 120.300 -0.504 0.000 2.364 273 Y HA 0.644 5.194 4.550 0.001 0.000 0.340 273 Y C 0.173 175.535 175.900 -0.896 0.000 0.975 273 Y CA -1.167 56.531 58.100 -0.671 0.000 1.089 273 Y CB 1.389 39.353 38.460 -0.825 0.000 1.192 273 Y HN 0.151 nan 8.280 nan 0.000 0.454 274 Y N 3.220 123.238 120.300 -0.469 0.000 2.330 274 Y HA 0.532 5.080 4.550 -0.003 0.000 0.336 274 Y C -0.828 174.831 175.900 -0.401 0.000 1.036 274 Y CA -0.884 57.050 58.100 -0.276 0.000 1.125 274 Y CB 0.917 39.335 38.460 -0.070 0.000 1.194 274 Y HN 0.397 nan 8.280 nan 0.000 0.469 275 F N 1.785 121.824 119.950 0.149 0.000 2.561 275 F HA 0.413 4.940 4.527 -0.001 0.000 0.321 275 F C 0.112 175.961 175.800 0.082 0.000 1.065 275 F CA -1.325 56.732 58.000 0.094 0.000 0.934 275 F CB 1.216 40.244 39.000 0.046 0.000 1.215 275 F HN 0.524 nan 8.300 nan 0.000 0.471 276 N N 0.958 119.812 118.700 0.256 0.000 2.431 276 N HA 0.367 5.108 4.740 0.002 0.000 0.289 276 N C 0.630 176.215 175.510 0.125 0.000 1.277 276 N CA -0.132 53.010 53.050 0.153 0.000 0.972 276 N CB -0.039 38.510 38.487 0.104 0.000 1.143 276 N HN 0.644 nan 8.380 nan 0.000 0.578 277 A N -1.496 121.372 122.820 0.080 0.000 2.168 277 A HA -0.046 4.275 4.320 0.002 0.000 0.215 277 A C 0.719 178.325 177.584 0.037 0.000 1.152 277 A CA 0.950 53.020 52.037 0.056 0.000 0.716 277 A CB -0.497 18.529 19.000 0.044 0.000 0.794 277 A HN 0.662 nan 8.150 nan 0.000 0.465 278 D N -0.964 119.460 120.400 0.040 0.000 2.342 278 D HA 0.258 4.899 4.640 0.002 0.000 0.221 278 D C 1.283 177.582 176.300 -0.002 0.000 1.101 278 D CA 0.866 54.877 54.000 0.018 0.000 0.837 278 D CB 0.170 40.985 40.800 0.024 0.000 0.938 278 D HN 0.509 nan 8.370 nan 0.000 0.508 279 G N 1.701 110.501 108.800 -0.000 0.000 2.155 279 G HA2 -0.308 3.654 3.960 0.002 0.000 0.257 279 G HA3 -0.308 3.654 3.960 0.002 0.000 0.257 279 G C 0.073 175.024 174.900 0.085 0.000 0.983 279 G CA 0.015 45.064 45.100 -0.085 0.000 0.676 279 G HN 0.371 nan 8.290 nan 0.000 0.528 280 E N -0.162 120.139 120.200 0.169 0.000 2.313 280 E HA 0.450 4.802 4.350 0.002 0.000 0.276 280 E C 0.610 177.384 176.600 0.289 0.000 1.031 280 E CA -0.764 55.756 56.400 0.200 0.000 0.857 280 E CB 1.863 31.628 29.700 0.108 0.000 1.040 280 E HN 0.101 nan 8.360 nan 0.000 0.408 281 V N 3.600 123.650 119.914 0.226 0.000 2.585 281 V HA -0.049 4.072 4.120 0.002 0.000 0.296 281 V C 1.091 177.202 176.094 0.029 0.000 1.035 281 V CA 0.389 62.695 62.300 0.011 0.000 1.084 281 V CB 0.851 32.687 31.823 0.022 0.000 0.953 281 V HN 0.709 nan 8.190 nan 0.000 0.483 282 V N 1.208 121.124 119.914 0.004 0.000 3.562 282 V HA 0.436 4.558 4.120 0.002 0.000 0.270 282 V C 0.212 176.348 176.094 0.070 0.000 1.418 282 V CA 0.355 62.681 62.300 0.043 0.000 1.033 282 V CB -0.106 31.750 31.823 0.056 0.000 0.820 282 V HN 0.896 nan 8.190 nan 0.000 0.441 283 H N 0.986 120.010 119.070 -0.077 0.000 3.029 283 H HA 0.653 5.210 4.556 0.002 0.000 0.358 283 H C -1.165 174.074 175.328 -0.148 0.000 1.129 283 H CA -0.597 55.383 56.048 -0.114 0.000 1.230 283 H CB 2.003 31.665 29.762 -0.166 0.000 1.827 283 H HN 0.291 nan 8.280 nan 0.000 0.530 284 K N 4.968 124.844 120.400 -0.873 0.000 2.358 284 K HA 0.469 4.790 4.320 0.002 0.000 0.260 284 K C -1.152 174.780 176.600 -1.113 0.000 0.956 284 K CA -0.882 54.827 56.287 -0.963 0.000 0.834 284 K CB 1.381 33.394 32.500 -0.812 0.000 1.102 284 K HN 0.397 nan 8.250 nan 0.000 0.431 285 V N 5.483 124.941 119.914 -0.759 0.000 2.479 285 V HA 0.018 4.139 4.120 0.002 0.000 0.281 285 V C 0.349 176.184 176.094 -0.431 0.000 1.031 285 V CA -0.254 61.776 62.300 -0.449 0.000 1.038 285 V CB 0.129 31.853 31.823 -0.166 0.000 0.981 285 V HN 0.718 nan 8.190 nan 0.000 0.478 286 H N 3.365 122.318 119.070 -0.195 0.000 2.975 286 H HA 0.398 4.956 4.556 0.003 0.000 0.303 286 H C 0.345 175.622 175.328 -0.085 0.000 1.023 286 H CA 0.355 56.316 56.048 -0.145 0.000 1.473 286 H CB 1.165 30.853 29.762 -0.122 0.000 1.498 286 H HN 0.687 nan 8.280 nan 0.000 0.549 287 S N 2.450 118.184 115.700 0.057 0.000 2.556 287 S HA 0.283 4.754 4.470 0.002 0.000 0.280 287 S C -0.433 174.220 174.600 0.087 0.000 1.141 287 S CA -0.803 57.436 58.200 0.065 0.000 0.883 287 S CB 0.658 63.877 63.200 0.031 0.000 1.103 287 S HN 0.461 nan 8.310 nan 0.000 0.453 288 V N 2.653 122.638 119.914 0.117 0.000 3.319 288 V HA 0.959 5.080 4.120 0.002 0.000 0.303 288 V C 1.279 177.420 176.094 0.077 0.000 1.094 288 V CA 0.878 63.249 62.300 0.119 0.000 1.106 288 V CB 0.035 31.943 31.823 0.142 0.000 1.099 288 V HN 2.181 nan 8.190 nan 0.000 0.476 289 G N 1.344 110.183 108.800 0.065 0.000 2.445 289 G HA2 -0.173 3.788 3.960 0.002 0.000 0.212 289 G HA3 -0.173 3.788 3.960 0.002 0.000 0.212 289 G C -0.209 174.718 174.900 0.045 0.000 1.217 289 G CA -0.118 45.007 45.100 0.041 0.000 1.002 289 G HN 1.337 nan 8.290 nan 0.000 0.574 290 M N 1.579 121.194 119.600 0.025 0.000 2.252 290 M HA 0.274 4.756 4.480 0.002 0.000 0.348 290 M C 0.228 176.571 176.300 0.072 0.000 1.334 290 M CA 0.265 55.566 55.300 0.002 0.000 1.071 290 M CB 0.256 32.809 32.600 -0.078 0.000 1.763 290 M HN 0.572 nan 8.290 nan 0.000 0.452 291 Q N 3.379 123.225 119.800 0.077 0.000 2.241 291 Q HA 0.200 4.541 4.340 0.002 0.000 0.262 291 Q C 0.460 176.491 176.000 0.051 0.000 1.014 291 Q CA -0.654 55.258 55.803 0.183 0.000 0.885 291 Q CB 1.144 29.987 28.738 0.176 0.000 1.311 291 Q HN 0.832 nan 8.270 nan 0.000 0.461 292 L N 1.276 122.489 121.223 -0.016 0.000 2.081 292 L HA -0.199 4.142 4.340 0.002 0.000 0.212 292 L C 1.277 178.093 176.870 -0.091 0.000 1.080 292 L CA 2.095 56.803 54.840 -0.219 0.000 0.754 292 L CB -0.368 41.373 42.059 -0.531 0.000 0.893 292 L HN 0.596 nan 8.230 nan 0.000 0.433 293 D N -0.503 119.880 120.400 -0.029 0.000 2.219 293 D HA -0.153 4.488 4.640 0.002 0.000 0.205 293 D C 1.386 177.671 176.300 -0.026 0.000 0.970 293 D CA 1.171 55.162 54.000 -0.014 0.000 0.851 293 D CB 0.006 40.814 40.800 0.014 0.000 0.943 293 D HN 0.493 nan 8.370 nan 0.000 0.488 294 D N 0.959 121.337 120.400 -0.036 0.000 2.264 294 D HA -0.093 4.548 4.640 0.002 0.000 0.208 294 D C 2.316 178.569 176.300 -0.078 0.000 0.966 294 D CA 0.222 54.193 54.000 -0.049 0.000 0.864 294 D CB -0.116 40.656 40.800 -0.046 0.000 0.933 294 D HN 0.476 nan 8.370 nan 0.000 0.499 295 I N -0.976 119.525 120.570 -0.115 0.000 2.493 295 I HA -0.161 4.010 4.170 0.002 0.000 0.254 295 I C 1.211 177.295 176.117 -0.054 0.000 1.160 295 I CA 1.178 62.404 61.300 -0.122 0.000 1.445 295 I CB -0.181 37.711 38.000 -0.181 0.000 1.086 295 I HN -0.328 nan 8.210 nan 0.000 0.433 296 D N 2.320 122.698 120.400 -0.037 0.000 2.221 296 D HA -0.129 4.512 4.640 0.002 0.000 0.204 296 D C 2.114 178.406 176.300 -0.013 0.000 0.982 296 D CA 1.671 55.660 54.000 -0.017 0.000 0.857 296 D CB 0.006 40.799 40.800 -0.013 0.000 0.934 296 D HN 0.615 nan 8.370 nan 0.000 0.475 297 A N -0.118 122.690 122.820 -0.020 0.000 2.275 297 A HA 0.180 4.501 4.320 0.002 0.000 0.212 297 A C 0.925 178.501 177.584 -0.014 0.000 1.201 297 A CA -0.210 51.819 52.037 -0.014 0.000 0.843 297 A CB -0.016 18.974 19.000 -0.015 0.000 0.873 297 A HN 0.109 nan 8.150 nan 0.000 0.492 298 I N 1.255 121.815 120.570 -0.017 0.000 2.297 298 I HA 0.207 4.378 4.170 0.002 0.000 0.291 298 I C -1.450 174.670 176.117 0.006 0.000 1.033 298 I CA -1.956 59.338 61.300 -0.010 0.000 1.253 298 I CB 1.791 39.778 38.000 -0.023 0.000 1.396 298 I HN 0.048 nan 8.210 nan 0.000 0.476 299 P HA -0.050 nan 4.420 nan 0.000 0.221 299 P C -0.176 177.139 177.300 0.026 0.000 1.150 299 P CA 1.212 64.322 63.100 0.017 0.000 0.800 299 P CB 0.318 32.027 31.700 0.015 0.000 0.787 300 D N 0.415 120.835 120.400 0.033 0.000 2.462 300 D HA 0.379 5.020 4.640 0.002 0.000 0.245 300 D C -0.166 176.168 176.300 0.057 0.000 1.122 300 D CA -0.247 53.777 54.000 0.039 0.000 0.864 300 D CB 1.734 42.555 40.800 0.034 0.000 1.098 300 D HN 0.082 nan 8.370 nan 0.000 0.541 301 I N 2.679 123.296 120.570 0.078 0.000 2.406 301 I HA 0.428 4.599 4.170 0.002 0.000 0.290 301 I C -0.144 176.051 176.117 0.128 0.000 0.999 301 I CA -0.698 60.680 61.300 0.130 0.000 1.124 301 I CB 2.044 40.149 38.000 0.175 0.000 1.289 301 I HN 0.114 nan 8.210 nan 0.000 0.441 302 I N 5.634 126.269 120.570 0.109 0.000 2.439 302 I HA 0.517 4.688 4.170 0.002 0.000 0.283 302 I C 0.024 176.102 176.117 -0.066 0.000 1.023 302 I CA -0.459 60.862 61.300 0.036 0.000 1.100 302 I CB 1.788 39.795 38.000 0.011 0.000 1.238 302 I HN 0.611 nan 8.210 nan 0.000 0.445 303 A N 6.623 129.367 122.820 -0.127 0.000 2.301 303 A HA 0.793 5.114 4.320 0.002 0.000 0.312 303 A C -0.518 176.964 177.584 -0.170 0.000 1.182 303 A CA -0.418 51.371 52.037 -0.413 0.000 0.826 303 A CB 0.932 19.777 19.000 -0.258 0.000 1.134 303 A HN 0.457 nan 8.150 nan 0.000 0.501 304 V N 1.303 121.109 119.914 -0.180 0.000 2.443 304 V HA 0.777 4.898 4.120 0.002 0.000 0.293 304 V C 0.087 176.139 176.094 -0.070 0.000 1.021 304 V CA 0.132 62.384 62.300 -0.081 0.000 0.848 304 V CB 0.770 32.561 31.823 -0.053 0.000 0.998 304 V HN 1.510 nan 8.190 nan 0.000 0.424 305 A N 3.449 126.245 122.820 -0.039 0.000 2.565 305 A HA 0.954 5.275 4.320 0.002 0.000 0.298 305 A C -0.334 177.242 177.584 -0.013 0.000 1.062 305 A CA 0.145 52.165 52.037 -0.029 0.000 0.723 305 A CB 1.711 20.691 19.000 -0.034 0.000 1.282 305 A HN 1.419 nan 8.150 nan 0.000 0.400 306 G N -0.486 108.301 108.800 -0.021 0.000 2.663 306 G HA2 0.973 4.934 3.960 0.002 0.000 0.299 306 G HA3 0.973 4.934 3.960 0.002 0.000 0.299 306 G C 0.118 175.000 174.900 -0.030 0.000 1.372 306 G CA 0.005 45.091 45.100 -0.024 0.000 0.781 306 G HN 2.674 nan 8.290 nan 0.000 0.491 307 G N -1.389 107.387 108.800 -0.039 0.000 2.907 307 G HA2 0.304 4.265 3.960 0.002 0.000 0.686 307 G HA3 0.304 4.265 3.960 0.002 0.000 0.686 307 G C 0.956 175.839 174.900 -0.027 0.000 1.115 307 G CA 0.475 45.550 45.100 -0.043 0.000 0.760 307 G HN 1.979 nan 8.290 nan 0.000 0.620 308 S N 0.336 116.018 115.700 -0.029 0.000 2.400 308 S HA -0.188 4.284 4.470 0.002 0.000 0.232 308 S C 2.721 177.316 174.600 -0.008 0.000 1.025 308 S CA 2.277 60.467 58.200 -0.017 0.000 0.993 308 S CB -0.447 62.742 63.200 -0.019 0.000 0.808 308 S HN 2.310 nan 8.310 nan 0.000 0.478 309 S N 1.891 117.585 115.700 -0.010 0.000 2.469 309 S HA 0.018 4.489 4.470 0.002 0.000 0.238 309 S C 1.458 176.061 174.600 0.005 0.000 0.998 309 S CA 0.627 58.826 58.200 -0.003 0.000 0.957 309 S CB -0.431 62.766 63.200 -0.005 0.000 0.764 309 S HN 0.600 nan 8.310 nan 0.000 0.514 310 K N 0.710 121.112 120.400 0.003 0.000 2.374 310 K HA 0.412 4.733 4.320 0.002 0.000 0.196 310 K C 2.050 178.665 176.600 0.025 0.000 1.023 310 K CA 0.382 56.676 56.287 0.011 0.000 1.103 310 K CB -0.026 32.476 32.500 0.004 0.000 0.848 310 K HN 0.439 nan 8.250 nan 0.000 0.528 311 A N 2.449 125.282 122.820 0.022 0.000 1.883 311 A HA -0.229 4.093 4.320 0.002 0.000 0.217 311 A C 2.001 179.611 177.584 0.043 0.000 1.186 311 A CA 1.728 53.783 52.037 0.031 0.000 0.624 311 A CB -0.202 18.810 19.000 0.020 0.000 0.822 311 A HN 0.301 nan 8.150 nan 0.000 0.444 312 E N 0.496 120.719 120.200 0.037 0.000 2.107 312 E HA -0.046 4.306 4.350 0.002 0.000 0.191 312 E C 2.121 178.752 176.600 0.053 0.000 0.982 312 E CA 1.185 57.611 56.400 0.043 0.000 0.809 312 E CB -1.111 28.611 29.700 0.036 0.000 0.756 312 E HN 0.538 nan 8.360 nan 0.000 0.459 313 A N 1.991 124.840 122.820 0.049 0.000 1.883 313 A HA -0.135 4.186 4.320 0.002 0.000 0.217 313 A C 2.444 180.062 177.584 0.057 0.000 1.186 313 A CA 1.516 53.583 52.037 0.050 0.000 0.624 313 A CB -0.795 18.223 19.000 0.031 0.000 0.822 313 A HN 0.207 nan 8.150 nan 0.000 0.444 314 I N -0.843 119.775 120.570 0.080 0.000 2.179 314 I HA -0.265 3.906 4.170 0.002 0.000 0.242 314 I C 2.590 178.847 176.117 0.234 0.000 1.088 314 I CA 1.819 63.218 61.300 0.165 0.000 1.357 314 I CB -0.398 37.712 38.000 0.183 0.000 1.051 314 I HN 0.550 nan 8.210 nan 0.000 0.409 315 E N 1.243 121.538 120.200 0.159 0.000 2.070 315 E HA -0.302 4.050 4.350 0.002 0.000 0.197 315 E C 2.236 178.894 176.600 0.096 0.000 1.004 315 E CA 1.713 58.195 56.400 0.137 0.000 0.805 315 E CB -0.089 29.659 29.700 0.080 0.000 0.744 315 E HN 0.489 nan 8.360 nan 0.000 0.451 316 A N 0.159 123.013 122.820 0.056 0.000 1.877 316 A HA -0.221 4.100 4.320 0.002 0.000 0.216 316 A C 2.100 179.628 177.584 -0.094 0.000 1.186 316 A CA 1.638 53.681 52.037 0.010 0.000 0.620 316 A CB -1.057 17.969 19.000 0.042 0.000 0.822 316 A HN 0.614 nan 8.150 nan 0.000 0.443 317 Y N -0.545 119.592 120.300 -0.272 0.000 2.165 317 Y HA -0.183 4.369 4.550 0.003 0.000 0.286 317 Y C 1.412 176.958 175.900 -0.590 0.000 1.155 317 Y CA 1.689 59.429 58.100 -0.601 0.000 1.164 317 Y CB -0.379 37.644 38.460 -0.729 0.000 0.978 317 Y HN 0.258 nan 8.280 nan 0.000 0.513 318 F N 0.436 120.285 119.950 -0.169 0.000 2.769 318 F HA 0.086 4.614 4.527 0.002 0.000 0.304 318 F C 1.783 177.478 175.800 -0.175 0.000 1.158 318 F CA 0.140 58.026 58.000 -0.190 0.000 1.398 318 F CB -0.254 38.726 39.000 -0.033 0.000 1.094 318 F HN -0.082 nan 8.300 nan 0.000 0.553 319 K N 0.344 120.693 120.400 -0.086 0.000 2.283 319 K HA -0.037 4.284 4.320 0.002 0.000 0.202 319 K C 0.725 177.274 176.600 -0.084 0.000 1.048 319 K CA 0.773 57.025 56.287 -0.058 0.000 0.948 319 K CB 0.055 32.521 32.500 -0.058 0.000 0.742 319 K HN 0.152 nan 8.250 nan 0.000 0.458 320 K N 0.933 121.230 120.400 -0.170 0.000 2.166 320 K HA 0.320 4.641 4.320 0.002 0.000 0.245 320 K C -2.542 173.988 176.600 -0.116 0.000 0.967 320 K CA -2.328 53.870 56.287 -0.147 0.000 0.863 320 K CB 0.937 33.314 32.500 -0.205 0.000 1.107 320 K HN -0.138 nan 8.250 nan 0.000 0.436 321 P HA 0.178 nan 4.420 nan 0.000 0.271 321 P C -0.056 177.223 177.300 -0.035 0.000 1.226 321 P CA -0.076 63.010 63.100 -0.024 0.000 0.765 321 P CB 0.661 32.351 31.700 -0.016 0.000 0.835 322 R N 1.931 122.452 120.500 0.036 0.000 2.487 322 R HA 0.066 4.408 4.340 0.002 0.000 0.272 322 R C 0.373 176.750 176.300 0.128 0.000 0.928 322 R CA -0.412 55.730 56.100 0.069 0.000 1.077 322 R CB -0.857 29.524 30.300 0.136 0.000 1.265 322 R HN 0.445 nan 8.270 nan 0.000 0.537 323 N N 1.649 120.407 118.700 0.097 0.000 2.699 323 N HA -0.159 4.583 4.740 0.002 0.000 0.256 323 N C -1.475 174.101 175.510 0.110 0.000 0.993 323 N CA 1.011 54.107 53.050 0.076 0.000 0.759 323 N CB -0.704 37.810 38.487 0.046 0.000 0.906 323 N HN 0.093 nan 8.380 nan 0.000 0.541 324 T N -0.163 114.485 114.554 0.157 0.000 2.893 324 T HA 0.523 4.874 4.350 0.002 0.000 0.291 324 T C -0.203 174.550 174.700 0.088 0.000 1.028 324 T CA -0.570 61.655 62.100 0.209 0.000 0.995 324 T CB 1.929 71.090 68.868 0.489 0.000 1.051 324 T HN 0.006 nan 8.240 nan 0.000 0.470 325 V N 3.532 123.484 119.914 0.063 0.000 2.498 325 V HA 0.409 4.530 4.120 0.002 0.000 0.279 325 V C -0.208 175.883 176.094 -0.005 0.000 1.048 325 V CA -0.622 61.673 62.300 -0.007 0.000 0.967 325 V CB 1.157 32.974 31.823 -0.011 0.000 0.988 325 V HN 0.637 nan 8.190 nan 0.000 0.473 326 L N 6.839 128.010 121.223 -0.086 0.000 2.296 326 L HA 0.615 4.956 4.340 0.002 0.000 0.286 326 L C -0.397 176.442 176.870 -0.052 0.000 1.023 326 L CA 0.164 54.967 54.840 -0.062 0.000 0.812 326 L CB 1.679 43.630 42.059 -0.180 0.000 1.223 326 L HN 0.423 nan 8.230 nan 0.000 0.421 327 V N 5.199 125.095 119.914 -0.031 0.000 2.370 327 V HA 0.693 4.815 4.120 0.002 0.000 0.283 327 V C 0.258 176.338 176.094 -0.023 0.000 1.023 327 V CA -0.132 62.150 62.300 -0.030 0.000 0.857 327 V CB 1.082 32.888 31.823 -0.028 0.000 0.985 327 V HN 0.961 nan 8.190 nan 0.000 0.443 328 T N 2.753 117.293 114.554 -0.023 0.000 2.618 328 T HA 0.556 4.908 4.350 0.002 0.000 0.293 328 T C -1.886 172.800 174.700 -0.024 0.000 1.093 328 T CA -0.393 61.695 62.100 -0.019 0.000 1.061 328 T CB 1.934 70.797 68.868 -0.008 0.000 1.498 328 T HN 0.851 nan 8.240 nan 0.000 0.494 329 D N -0.609 119.775 120.400 -0.028 0.000 2.585 329 D HA 0.421 5.062 4.640 0.002 0.000 0.254 329 D C 0.691 176.973 176.300 -0.030 0.000 1.067 329 D CA -0.606 53.373 54.000 -0.034 0.000 1.090 329 D CB 0.473 41.239 40.800 -0.057 0.000 1.408 329 D HN 0.602 nan 8.370 nan 0.000 0.554 330 E N -0.268 119.914 120.200 -0.030 0.000 2.106 330 E HA -0.058 4.293 4.350 0.002 0.000 0.192 330 E C 1.939 178.523 176.600 -0.026 0.000 0.984 330 E CA 1.096 57.482 56.400 -0.023 0.000 0.806 330 E CB -0.340 29.349 29.700 -0.018 0.000 0.750 330 E HN 0.645 nan 8.360 nan 0.000 0.458 331 G N 1.579 110.355 108.800 -0.039 0.000 2.553 331 G HA2 -0.357 3.604 3.960 0.002 0.000 0.218 331 G HA3 -0.357 3.604 3.960 0.002 0.000 0.218 331 G C 1.669 176.555 174.900 -0.023 0.000 1.195 331 G CA 1.325 46.403 45.100 -0.038 0.000 0.779 331 G HN 0.384 nan 8.290 nan 0.000 0.577 332 A N 0.848 123.656 122.820 -0.020 0.000 1.872 332 A HA 0.385 4.706 4.320 0.002 0.000 0.214 332 A C 2.852 180.436 177.584 -0.001 0.000 1.187 332 A CA 2.265 54.298 52.037 -0.005 0.000 0.614 332 A CB -0.877 18.123 19.000 0.002 0.000 0.826 332 A HN 0.903 nan 8.150 nan 0.000 0.442 333 A N -0.076 122.740 122.820 -0.007 0.000 1.877 333 A HA -0.177 4.144 4.320 0.002 0.000 0.216 333 A C 2.135 179.714 177.584 -0.007 0.000 1.186 333 A CA 1.909 53.941 52.037 -0.008 0.000 0.620 333 A CB -0.460 18.530 19.000 -0.016 0.000 0.822 333 A HN 0.525 nan 8.150 nan 0.000 0.443 334 K N -0.556 119.839 120.400 -0.008 0.000 2.057 334 K HA -0.126 4.195 4.320 0.002 0.000 0.206 334 K C 2.231 178.829 176.600 -0.003 0.000 1.050 334 K CA 1.521 57.804 56.287 -0.007 0.000 0.935 334 K CB -0.132 32.363 32.500 -0.008 0.000 0.715 334 K HN 0.496 nan 8.250 nan 0.000 0.439 335 K N 1.417 121.815 120.400 -0.003 0.000 2.057 335 K HA -0.117 4.204 4.320 0.002 0.000 0.207 335 K C 2.146 178.750 176.600 0.006 0.000 1.049 335 K CA 0.875 57.163 56.287 0.001 0.000 0.931 335 K CB -0.068 32.433 32.500 0.001 0.000 0.714 335 K HN 0.074 nan 8.250 nan 0.000 0.440 336 L N 0.972 122.200 121.223 0.009 0.000 2.046 336 L HA -0.152 4.190 4.340 0.002 0.000 0.208 336 L C 1.938 178.814 176.870 0.009 0.000 1.077 336 L CA 1.270 56.119 54.840 0.015 0.000 0.747 336 L CB -0.056 42.016 42.059 0.022 0.000 0.896 336 L HN 0.231 nan 8.230 nan 0.000 0.432 337 L N -0.819 120.406 121.223 0.003 0.000 2.492 337 L HA -0.016 4.325 4.340 0.002 0.000 0.223 337 L C 1.673 178.544 176.870 0.000 0.000 1.132 337 L CA -0.118 54.722 54.840 -0.000 0.000 0.850 337 L CB -0.380 41.676 42.059 -0.006 0.000 0.966 337 L HN 0.201 nan 8.230 nan 0.000 0.454 338 R N 0.000 120.501 120.500 0.002 0.000 2.786 338 R HA 0.000 4.341 4.340 0.002 0.000 0.208 338 R CA 0.000 56.101 56.100 0.002 0.000 0.921 338 R CB 0.000 30.301 30.300 0.002 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535