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 3mlh_1_A DATA FIRST_RESID 57 DATA SEQUENCE APLHLGKcNI AGWILGNPEc ESLSTASWSY IVESSSDNGT cYPGDFIDYE DATA SEQUENCE ELREQLSSVE RFEIFPKTSS WPNHDSKGVT AAcPHAGAKS FYKNLIWLVK DATA SEQUENCE KGNSYPKLSK SYINDKGKEV LVLWGIHHPS TSADQQSLYQ NADAYVFVGS DATA SEQUENCE SRYSKKFKPE IAIRPKVRDQ EGRMNYYWTL VEPGDKITFE ATGNLVVPRY DATA SEQUENCE AFAMER 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 57 A HA 0.000 nan 4.320 nan 0.000 0.244 57 A C 0.000 177.561 177.584 -0.038 0.000 1.274 57 A CA 0.000 52.047 52.037 0.018 0.000 0.836 57 A CB 0.000 19.018 19.000 0.031 0.000 0.831 58 P HA 0.439 nan 4.420 nan 0.000 0.272 58 P C -0.506 176.572 177.300 -0.370 0.000 1.240 58 P CA -0.390 62.389 63.100 -0.535 0.000 0.791 58 P CB 0.495 31.526 31.700 -1.115 0.000 0.978 59 L N 2.538 123.426 121.223 -0.558 0.000 2.265 59 L HA 0.254 4.514 4.340 -0.134 0.000 0.288 59 L C -0.303 176.152 176.870 -0.692 0.000 1.058 59 L CA -0.029 54.425 54.840 -0.643 0.000 0.809 59 L CB -0.314 41.007 42.059 -1.231 0.000 1.179 59 L HN 0.340 nan 8.230 nan 0.000 0.429 60 H N 6.600 125.400 119.070 -0.449 0.000 2.652 60 H HA 0.299 4.775 4.556 -0.133 0.000 0.298 60 H C -0.366 174.715 175.328 -0.412 0.000 1.076 60 H CA -0.525 55.301 56.048 -0.370 0.000 1.360 60 H CB 1.021 30.636 29.762 -0.245 0.000 1.421 60 H HN 0.552 nan 8.280 nan 0.000 0.464 61 L N 1.746 122.751 121.223 -0.363 0.000 2.456 61 L HA 0.221 4.480 4.340 -0.134 0.000 0.257 61 L C 1.489 178.251 176.870 -0.180 0.000 1.162 61 L CA -0.193 54.426 54.840 -0.367 0.000 0.808 61 L CB 0.972 42.776 42.059 -0.424 0.000 1.136 61 L HN 0.677 nan 8.230 nan 0.000 0.466 62 G N 0.243 108.964 108.800 -0.132 0.000 2.593 62 G HA2 0.064 3.944 3.960 -0.134 0.000 0.212 62 G HA3 0.064 3.944 3.960 -0.134 0.000 0.212 62 G C 0.951 175.824 174.900 -0.046 0.000 1.934 62 G CA -0.097 44.964 45.100 -0.066 0.000 0.861 62 G HN 0.595 nan 8.290 nan 0.000 0.629 63 K N -0.832 119.554 120.400 -0.023 0.000 2.314 63 K HA 0.200 4.440 4.320 -0.134 0.000 0.198 63 K C -0.030 176.561 176.600 -0.015 0.000 1.045 63 K CA 0.179 56.458 56.287 -0.013 0.000 0.988 63 K CB 0.191 32.692 32.500 0.002 0.000 0.783 63 K HN 0.316 nan 8.250 nan 0.000 0.484 64 c N 0.443 119.034 118.600 -0.015 0.000 3.080 64 c HA 0.421 4.911 4.570 -0.134 0.000 0.307 64 c C 0.098 174.171 174.090 -0.028 0.000 1.311 64 c CA -1.625 54.698 56.329 -0.011 0.000 1.533 64 c CB 1.105 43.623 42.510 0.013 0.000 1.970 64 c HN 0.245 nan 8.230 nan 0.000 0.467 65 N N 0.091 118.776 118.700 -0.024 0.000 2.328 65 N HA 0.342 5.002 4.740 -0.134 0.000 0.277 65 N C 1.280 176.797 175.510 0.012 0.000 1.286 65 N CA -0.439 52.592 53.050 -0.031 0.000 0.949 65 N CB 0.246 38.731 38.487 -0.003 0.000 1.136 65 N HN 0.618 nan 8.380 nan 0.000 0.550 66 I N 0.805 121.390 120.570 0.024 0.000 2.264 66 I HA -0.293 3.797 4.170 -0.134 0.000 0.248 66 I C 2.191 178.369 176.117 0.102 0.000 1.111 66 I CA 1.333 62.687 61.300 0.089 0.000 1.382 66 I CB -0.320 37.660 38.000 -0.034 0.000 1.060 66 I HN 0.525 nan 8.210 nan 0.000 0.418 67 A N 0.817 123.623 122.820 -0.024 0.000 1.877 67 A HA -0.146 4.094 4.320 -0.134 0.000 0.216 67 A C 2.457 179.961 177.584 -0.134 0.000 1.186 67 A CA 1.981 53.832 52.037 -0.311 0.000 0.620 67 A CB -1.480 17.088 19.000 -0.719 0.000 0.822 67 A HN 0.452 nan 8.150 nan 0.000 0.443 68 G N -1.721 107.047 108.800 -0.053 0.000 2.418 68 G HA2 -0.268 3.612 3.960 -0.134 0.000 0.217 68 G HA3 -0.268 3.612 3.960 -0.134 0.000 0.217 68 G C 1.410 176.347 174.900 0.061 0.000 1.158 68 G CA 1.122 46.233 45.100 0.018 0.000 0.771 68 G HN 0.729 nan 8.290 nan 0.000 0.545 69 W N 0.821 122.055 121.300 -0.110 0.000 2.379 69 W HA 0.039 4.619 4.660 -0.133 0.000 0.307 69 W C 2.034 178.482 176.519 -0.117 0.000 1.200 69 W CA 1.118 58.392 57.345 -0.120 0.000 1.297 69 W CB -0.306 29.052 29.460 -0.169 0.000 1.140 69 W HN 0.144 nan 8.180 nan 0.000 0.507 70 I N 0.636 120.972 120.570 -0.389 0.000 2.439 70 I HA -0.161 3.929 4.170 -0.134 0.000 0.251 70 I C 2.158 178.088 176.117 -0.312 0.000 1.139 70 I CA 1.483 62.374 61.300 -0.682 0.000 1.438 70 I CB -0.522 37.191 38.000 -0.479 0.000 1.085 70 I HN 0.030 nan 8.210 nan 0.000 0.427 71 L N 0.229 121.329 121.223 -0.204 0.000 2.313 71 L HA 0.132 4.391 4.340 -0.134 0.000 0.214 71 L C 1.497 178.319 176.870 -0.080 0.000 1.119 71 L CA 0.750 55.455 54.840 -0.225 0.000 0.809 71 L CB -0.791 40.916 42.059 -0.586 0.000 0.933 71 L HN 0.477 nan 8.230 nan 0.000 0.449 72 G N 0.893 109.651 108.800 -0.070 0.000 2.171 72 G HA2 -0.281 3.599 3.960 -0.134 0.000 0.238 72 G HA3 -0.281 3.599 3.960 -0.134 0.000 0.238 72 G C 0.093 175.007 174.900 0.024 0.000 1.039 72 G CA 0.077 45.153 45.100 -0.041 0.000 0.759 72 G HN 0.391 nan 8.290 nan 0.000 0.501 73 N N 0.682 119.440 118.700 0.096 0.000 2.359 73 N HA 0.124 4.784 4.740 -0.134 0.000 0.261 73 N C -0.215 175.244 175.510 -0.084 0.000 1.267 73 N CA -0.920 52.127 53.050 -0.005 0.000 0.864 73 N CB 0.952 39.461 38.487 0.037 0.000 1.063 73 N HN 0.107 nan 8.380 nan 0.000 0.474 74 P HA -0.158 nan 4.420 nan 0.000 0.217 74 P C 0.525 177.732 177.300 -0.155 0.000 1.148 74 P CA 1.339 64.251 63.100 -0.313 0.000 0.834 74 P CB 0.313 31.746 31.700 -0.445 0.000 0.783 75 E N -1.836 118.338 120.200 -0.043 0.000 2.435 75 E HA -0.001 4.269 4.350 -0.134 0.000 0.195 75 E C 0.766 177.381 176.600 0.026 0.000 1.029 75 E CA 0.516 56.930 56.400 0.023 0.000 0.865 75 E CB -0.446 29.271 29.700 0.028 0.000 0.833 75 E HN 0.295 nan 8.360 nan 0.000 0.510 76 c N 1.690 120.306 118.600 0.026 0.000 2.563 76 c HA 0.281 4.771 4.570 -0.134 0.000 0.307 76 c C 0.773 174.944 174.090 0.135 0.000 1.371 76 c CA -0.966 55.404 56.329 0.068 0.000 1.772 76 c CB -1.125 41.435 42.510 0.084 0.000 2.283 76 c HN 0.181 nan 8.230 nan 0.000 0.570 77 E N 2.485 122.745 120.200 0.100 0.000 2.442 77 E HA 0.124 4.394 4.350 -0.134 0.000 0.262 77 E C 0.574 177.235 176.600 0.103 0.000 1.004 77 E CA 0.208 56.692 56.400 0.140 0.000 0.928 77 E CB 0.792 30.538 29.700 0.076 0.000 0.937 77 E HN 0.649 nan 8.360 nan 0.000 0.446 78 S N 2.667 118.434 115.700 0.112 0.000 2.584 78 S HA 0.067 4.457 4.470 -0.134 0.000 0.270 78 S C 1.153 175.710 174.600 -0.071 0.000 1.346 78 S CA -0.577 57.552 58.200 -0.118 0.000 1.018 78 S CB 0.689 63.703 63.200 -0.309 0.000 0.899 78 S HN 0.523 nan 8.310 nan 0.000 0.542 79 L N 0.881 122.042 121.223 -0.104 0.000 2.131 79 L HA 0.046 4.305 4.340 -0.134 0.000 0.206 79 L C 1.368 178.196 176.870 -0.071 0.000 1.087 79 L CA 0.500 55.296 54.840 -0.073 0.000 0.767 79 L CB -0.528 41.484 42.059 -0.078 0.000 0.917 79 L HN 0.599 nan 8.230 nan 0.000 0.441 80 S N -0.412 115.236 115.700 -0.087 0.000 2.592 80 S HA 0.148 4.538 4.470 -0.134 0.000 0.271 80 S C 0.868 175.446 174.600 -0.037 0.000 1.326 80 S CA -0.125 58.036 58.200 -0.066 0.000 1.024 80 S CB 1.163 64.316 63.200 -0.079 0.000 0.921 80 S HN 0.378 nan 8.310 nan 0.000 0.527 81 T N -1.591 112.967 114.554 0.006 0.000 3.296 81 T HA 0.614 4.883 4.350 -0.134 0.000 0.285 81 T C 0.402 175.156 174.700 0.090 0.000 1.014 81 T CA -0.259 61.870 62.100 0.049 0.000 0.920 81 T CB 0.107 68.999 68.868 0.042 0.000 1.143 81 T HN 0.549 nan 8.240 nan 0.000 0.522 82 A N 2.219 125.106 122.820 0.110 0.000 2.768 82 A HA 0.777 5.017 4.320 -0.134 0.000 0.239 82 A C 1.052 178.810 177.584 0.290 0.000 1.794 82 A CA -0.053 52.090 52.037 0.177 0.000 0.853 82 A CB -0.717 18.398 19.000 0.191 0.000 1.725 82 A HN 1.166 nan 8.150 nan 0.000 0.648 83 S N -1.556 114.227 115.700 0.139 0.000 2.572 83 S HA 0.081 4.470 4.470 -0.134 0.000 0.305 83 S C -0.400 174.278 174.600 0.130 0.000 1.264 83 S CA 1.407 59.546 58.200 -0.101 0.000 1.029 83 S CB -0.769 62.371 63.200 -0.099 0.000 0.734 83 S HN 1.839 nan 8.310 nan 0.000 0.478 84 W N -0.018 121.264 121.300 -0.029 0.000 3.153 84 W HA 0.622 5.201 4.660 -0.135 0.000 0.316 84 W C 0.423 176.912 176.519 -0.051 0.000 1.255 84 W CA -0.328 56.974 57.345 -0.073 0.000 1.192 84 W CB 0.292 29.669 29.460 -0.138 0.000 1.400 84 W HN 0.707 nan 8.180 nan 0.000 0.568 85 S N 0.213 116.027 115.700 0.190 0.000 2.421 85 S HA 0.264 4.654 4.470 -0.134 0.000 0.224 85 S C 0.158 174.965 174.600 0.345 0.000 1.035 85 S CA 1.376 59.689 58.200 0.189 0.000 0.953 85 S CB -0.459 62.866 63.200 0.208 0.000 0.810 85 S HN 0.995 nan 8.310 nan 0.000 0.497 86 Y N -1.282 119.127 120.300 0.183 0.000 2.764 86 Y HA 0.743 5.213 4.550 -0.134 0.000 0.331 86 Y C -1.573 174.298 175.900 -0.049 0.000 1.280 86 Y CA -1.855 56.310 58.100 0.109 0.000 1.065 86 Y CB 0.775 39.231 38.460 -0.007 0.000 1.319 86 Y HN -0.032 nan 8.280 nan 0.000 0.453 87 I N 3.360 123.870 120.570 -0.100 0.000 2.389 87 I HA 0.449 4.538 4.170 -0.134 0.000 0.288 87 I C -0.560 175.373 176.117 -0.306 0.000 0.999 87 I CA -1.335 59.711 61.300 -0.423 0.000 1.129 87 I CB 1.918 39.636 38.000 -0.471 0.000 1.288 87 I HN 0.632 nan 8.210 nan 0.000 0.444 88 V N 3.901 123.523 119.914 -0.486 0.000 2.406 88 V HA 0.453 4.493 4.120 -0.134 0.000 0.272 88 V C 0.169 176.076 176.094 -0.312 0.000 1.043 88 V CA -0.084 62.011 62.300 -0.342 0.000 0.915 88 V CB 0.990 32.547 31.823 -0.443 0.000 0.988 88 V HN 0.800 nan 8.190 nan 0.000 0.466 89 E N 3.525 123.604 120.200 -0.202 0.000 3.565 89 E HA 0.259 4.528 4.350 -0.134 0.000 0.475 89 E C 1.325 177.854 176.600 -0.119 0.000 0.425 89 E CA 0.390 56.685 56.400 -0.176 0.000 2.837 89 E CB 0.485 30.104 29.700 -0.135 0.000 2.245 89 E HN 0.903 nan 8.360 nan 0.000 0.509 90 S N -0.575 115.107 115.700 -0.030 0.000 2.535 90 S HA 0.151 4.541 4.470 -0.134 0.000 0.214 90 S C 0.685 175.274 174.600 -0.018 0.000 0.980 90 S CA -0.392 57.795 58.200 -0.021 0.000 0.907 90 S CB 0.345 63.535 63.200 -0.017 0.000 0.790 90 S HN 0.093 nan 8.310 nan 0.000 0.510 91 S N 2.394 118.083 115.700 -0.020 0.000 2.585 91 S HA 0.337 4.727 4.470 -0.134 0.000 0.273 91 S C 1.173 175.766 174.600 -0.012 0.000 1.339 91 S CA -0.017 58.174 58.200 -0.015 0.000 1.028 91 S CB 1.235 64.425 63.200 -0.016 0.000 0.906 91 S HN 0.667 nan 8.310 nan 0.000 0.528 92 S N 0.305 116.001 115.700 -0.008 0.000 2.512 92 S HA 0.067 4.457 4.470 -0.134 0.000 0.216 92 S C 0.243 174.842 174.600 -0.003 0.000 1.006 92 S CA -0.503 57.695 58.200 -0.003 0.000 0.915 92 S CB -0.218 62.981 63.200 -0.001 0.000 0.824 92 S HN 0.826 nan 8.310 nan 0.000 0.497 93 D N 2.449 122.843 120.400 -0.011 0.000 2.329 93 D HA 0.103 4.663 4.640 -0.134 0.000 0.246 93 D C 0.370 176.647 176.300 -0.039 0.000 1.111 93 D CA -0.508 53.478 54.000 -0.023 0.000 0.941 93 D CB 0.636 41.424 40.800 -0.020 0.000 1.169 93 D HN 0.264 nan 8.370 nan 0.000 0.441 94 N N 0.248 118.893 118.700 -0.092 0.000 2.457 94 N HA 0.034 4.694 4.740 -0.134 0.000 0.180 94 N C 1.433 176.864 175.510 -0.132 0.000 1.050 94 N CA 0.828 53.782 53.050 -0.160 0.000 0.906 94 N CB 0.051 38.230 38.487 -0.514 0.000 0.968 94 N HN 0.822 nan 8.380 nan 0.000 0.445 95 G N -1.126 107.623 108.800 -0.086 0.000 2.192 95 G HA2 -0.219 3.661 3.960 -0.134 0.000 0.193 95 G HA3 -0.219 3.661 3.960 -0.134 0.000 0.193 95 G C -0.005 174.888 174.900 -0.011 0.000 0.999 95 G CA 0.059 45.135 45.100 -0.039 0.000 0.659 95 G HN 0.742 nan 8.290 nan 0.000 0.503 96 T N -0.695 113.838 114.554 -0.035 0.000 2.851 96 T HA 0.456 4.726 4.350 -0.134 0.000 0.298 96 T C 1.858 176.625 174.700 0.113 0.000 0.977 96 T CA 0.402 62.530 62.100 0.046 0.000 1.126 96 T CB 1.358 70.202 68.868 -0.040 0.000 0.916 96 T HN 1.104 nan 8.240 nan 0.000 0.529 97 c N 1.879 120.562 118.600 0.139 0.000 2.524 97 c HA 0.303 4.793 4.570 -0.134 0.000 0.284 97 c C 1.087 175.259 174.090 0.136 0.000 1.346 97 c CA -0.804 55.554 56.329 0.047 0.000 1.739 97 c CB -1.455 40.998 42.510 -0.096 0.000 2.119 97 c HN 0.839 nan 8.230 nan 0.000 0.501 98 Y N 5.041 125.433 120.300 0.154 0.000 2.359 98 Y HA 0.422 4.892 4.550 -0.134 0.000 0.334 98 Y C -2.026 174.032 175.900 0.262 0.000 1.058 98 Y CA -2.317 55.919 58.100 0.228 0.000 1.244 98 Y CB 0.529 39.162 38.460 0.288 0.000 1.187 98 Y HN 0.227 nan 8.280 nan 0.000 0.510 99 P HA 0.357 nan 4.420 nan 0.000 0.269 99 P C -0.215 177.184 177.300 0.166 0.000 1.209 99 P CA 0.354 63.475 63.100 0.034 0.000 0.776 99 P CB 1.250 32.887 31.700 -0.106 0.000 0.876 100 G N 1.463 110.356 108.800 0.155 0.000 2.359 100 G HA2 0.114 3.994 3.960 -0.134 0.000 0.293 100 G HA3 0.114 3.994 3.960 -0.134 0.000 0.293 100 G C -2.158 172.812 174.900 0.116 0.000 1.300 100 G CA -0.683 44.477 45.100 0.101 0.000 0.888 100 G HN 0.422 nan 8.290 nan 0.000 0.541 101 D N 0.027 120.444 120.400 0.028 0.000 2.256 101 D HA 0.438 4.998 4.640 -0.134 0.000 0.240 101 D C -0.896 175.436 176.300 0.052 0.000 1.062 101 D CA -0.088 53.938 54.000 0.044 0.000 0.832 101 D CB 2.051 42.849 40.800 -0.005 0.000 1.135 101 D HN 0.256 nan 8.370 nan 0.000 0.484 102 F N 3.366 123.306 119.950 -0.017 0.000 2.444 102 F HA 0.149 4.597 4.527 -0.132 0.000 0.360 102 F C 0.162 175.940 175.800 -0.036 0.000 1.106 102 F CA -0.648 57.324 58.000 -0.048 0.000 1.170 102 F CB 0.387 39.229 39.000 -0.264 0.000 1.113 102 F HN 0.131 nan 8.300 nan 0.000 0.521 103 I N 5.688 126.223 120.570 -0.059 0.000 2.472 103 I HA 0.075 4.165 4.170 -0.134 0.000 0.290 103 I C 0.262 176.587 176.117 0.348 0.000 1.016 103 I CA -0.408 60.908 61.300 0.026 0.000 1.348 103 I CB 0.633 38.459 38.000 -0.290 0.000 1.417 103 I HN 0.616 nan 8.210 nan 0.000 0.521 104 D N 4.057 124.662 120.400 0.342 0.000 2.689 104 D HA -0.291 4.269 4.640 -0.134 0.000 0.237 104 D C 0.805 177.515 176.300 0.684 0.000 1.148 104 D CA 0.704 54.971 54.000 0.446 0.000 0.656 104 D CB -1.222 39.772 40.800 0.324 0.000 1.050 104 D HN 0.662 nan 8.370 nan 0.000 0.426 105 Y N 0.736 121.262 120.300 0.378 0.000 2.220 105 Y HA -0.107 4.361 4.550 -0.137 0.000 0.291 105 Y C 2.241 178.173 175.900 0.053 0.000 1.129 105 Y CA 1.963 60.169 58.100 0.176 0.000 1.161 105 Y CB 0.073 38.547 38.460 0.024 0.000 0.997 105 Y HN -0.008 nan 8.280 nan 0.000 0.522 106 E N 0.706 120.907 120.200 0.001 0.000 2.110 106 E HA -0.219 4.051 4.350 -0.134 0.000 0.193 106 E C 2.202 178.783 176.600 -0.031 0.000 0.988 106 E CA 1.624 57.959 56.400 -0.108 0.000 0.804 106 E CB -0.339 29.359 29.700 -0.003 0.000 0.745 106 E HN 0.665 nan 8.360 nan 0.000 0.458 107 E N -0.566 119.717 120.200 0.139 0.000 2.106 107 E HA -0.183 4.087 4.350 -0.134 0.000 0.192 107 E C 1.992 178.704 176.600 0.186 0.000 0.984 107 E CA 0.852 57.391 56.400 0.231 0.000 0.806 107 E CB -0.107 29.827 29.700 0.390 0.000 0.750 107 E HN 0.239 nan 8.360 nan 0.000 0.458 108 L N 1.285 122.555 121.223 0.078 0.000 2.056 108 L HA -0.109 4.151 4.340 -0.134 0.000 0.207 108 L C 2.241 178.915 176.870 -0.328 0.000 1.078 108 L CA 1.590 56.165 54.840 -0.442 0.000 0.749 108 L CB -0.270 41.330 42.059 -0.766 0.000 0.901 108 L HN -0.012 nan 8.230 nan 0.000 0.433 109 R N -0.301 119.998 120.500 -0.335 0.000 2.091 109 R HA -0.236 4.024 4.340 -0.134 0.000 0.238 109 R C 2.183 178.403 176.300 -0.133 0.000 1.136 109 R CA 1.716 57.641 56.100 -0.291 0.000 0.959 109 R CB -0.467 29.585 30.300 -0.412 0.000 0.856 109 R HN 0.600 nan 8.270 nan 0.000 0.437 110 E N 0.743 120.892 120.200 -0.086 0.000 2.106 110 E HA -0.271 3.999 4.350 -0.134 0.000 0.192 110 E C 2.060 178.661 176.600 0.001 0.000 0.984 110 E CA 1.278 57.666 56.400 -0.021 0.000 0.806 110 E CB 0.004 29.709 29.700 0.008 0.000 0.750 110 E HN 0.136 nan 8.360 nan 0.000 0.458 111 Q N 0.543 120.335 119.800 -0.013 0.000 2.170 111 Q HA -0.040 4.220 4.340 -0.134 0.000 0.203 111 Q C 1.557 177.553 176.000 -0.006 0.000 0.976 111 Q CA 1.456 57.256 55.803 -0.004 0.000 0.858 111 Q CB -0.068 28.647 28.738 -0.038 0.000 0.907 111 Q HN 0.483 nan 8.270 nan 0.000 0.433 112 L N 0.403 121.627 121.223 0.002 0.000 2.653 112 L HA 0.162 4.422 4.340 -0.134 0.000 0.231 112 L C 1.720 178.777 176.870 0.311 0.000 1.153 112 L CA 0.419 55.353 54.840 0.156 0.000 0.933 112 L CB -0.167 41.990 42.059 0.163 0.000 1.175 112 L HN 0.244 nan 8.230 nan 0.000 0.473 113 S N -0.933 114.866 115.700 0.164 0.000 2.325 113 S HA -0.061 4.329 4.470 -0.134 0.000 0.214 113 S C 1.171 175.898 174.600 0.211 0.000 1.031 113 S CA 0.505 58.825 58.200 0.200 0.000 0.972 113 S CB -0.209 63.047 63.200 0.093 0.000 0.908 113 S HN 0.354 nan 8.310 nan 0.000 0.453 114 S N 1.522 117.238 115.700 0.026 0.000 2.516 114 S HA 0.705 5.095 4.470 -0.134 0.000 0.268 114 S C -0.261 174.180 174.600 -0.265 0.000 1.251 114 S CA -0.809 57.337 58.200 -0.090 0.000 1.153 114 S CB 0.823 64.014 63.200 -0.016 0.000 1.009 114 S HN 0.266 nan 8.310 nan 0.000 0.479 115 V N 1.877 121.415 119.914 -0.628 0.000 4.813 115 V HA 0.664 4.704 4.120 -0.134 0.000 0.275 115 V C 0.138 175.917 176.094 -0.525 0.000 1.377 115 V CA -0.845 61.051 62.300 -0.674 0.000 0.774 115 V CB 1.169 32.284 31.823 -1.181 0.000 1.308 115 V HN 0.897 nan 8.190 nan 0.000 0.426 116 E N 0.748 121.107 120.200 0.264 0.000 2.367 116 E HA 0.268 4.538 4.350 -0.134 0.000 0.292 116 E C -0.991 175.820 176.600 0.352 0.000 0.900 116 E CA -0.586 55.971 56.400 0.261 0.000 0.807 116 E CB 1.472 31.275 29.700 0.172 0.000 1.337 116 E HN 0.538 nan 8.360 nan 0.000 0.394 117 R N 4.519 125.191 120.500 0.287 0.000 2.442 117 R HA 0.345 4.605 4.340 -0.134 0.000 0.291 117 R C -0.845 175.547 176.300 0.154 0.000 1.069 117 R CA 0.115 56.239 56.100 0.040 0.000 1.022 117 R CB 0.275 30.539 30.300 -0.060 0.000 0.976 117 R HN 0.401 nan 8.270 nan 0.000 0.443 118 F N 0.018 119.911 119.950 -0.094 0.000 2.613 118 F HA 0.340 4.785 4.527 -0.136 0.000 0.310 118 F C -0.906 174.854 175.800 -0.067 0.000 1.085 118 F CA -1.228 56.763 58.000 -0.015 0.000 0.945 118 F CB 1.434 40.403 39.000 -0.051 0.000 1.298 118 F HN 0.414 nan 8.300 nan 0.000 0.455 119 E N 3.658 123.778 120.200 -0.132 0.000 1.865 119 E HA 0.152 4.422 4.350 -0.134 0.000 0.269 119 E C 0.989 177.288 176.600 -0.503 0.000 1.177 119 E CA -0.206 55.848 56.400 -0.577 0.000 0.932 119 E CB 0.484 29.873 29.700 -0.518 0.000 1.066 119 E HN 0.862 nan 8.360 nan 0.000 0.405 120 I N 3.916 123.971 120.570 -0.857 0.000 2.208 120 I HA -0.199 3.890 4.170 -0.134 0.000 0.245 120 I C -0.224 175.419 176.117 -0.791 0.000 1.097 120 I CA 1.103 61.821 61.300 -0.970 0.000 1.363 120 I CB 0.272 37.429 38.000 -1.404 0.000 1.051 120 I HN 0.346 nan 8.210 nan 0.000 0.413 121 F N 1.649 121.398 119.950 -0.335 0.000 2.552 121 F HA 0.448 4.892 4.527 -0.139 0.000 0.369 121 F C -2.392 173.246 175.800 -0.270 0.000 1.112 121 F CA -3.340 54.492 58.000 -0.280 0.000 1.129 121 F CB 0.142 39.025 39.000 -0.195 0.000 1.360 121 F HN -0.180 nan 8.300 nan 0.000 0.473 122 P HA -0.024 nan 4.420 nan 0.000 0.261 122 P C 1.144 178.397 177.300 -0.079 0.000 1.183 122 P CA 0.158 63.186 63.100 -0.121 0.000 0.761 122 P CB 0.855 32.502 31.700 -0.088 0.000 0.785 123 K N 2.813 123.201 120.400 -0.020 0.000 2.074 123 K HA -0.207 4.032 4.320 -0.134 0.000 0.209 123 K C 1.527 178.165 176.600 0.063 0.000 1.048 123 K CA 2.354 58.694 56.287 0.089 0.000 0.926 123 K CB -0.401 32.151 32.500 0.086 0.000 0.713 123 K HN 0.552 nan 8.250 nan 0.000 0.444 124 T N -2.291 112.270 114.554 0.012 0.000 2.951 124 T HA -0.047 4.223 4.350 -0.134 0.000 0.268 124 T C 1.710 176.396 174.700 -0.024 0.000 1.073 124 T CA 1.318 63.423 62.100 0.008 0.000 1.134 124 T CB -0.036 68.835 68.868 0.005 0.000 0.884 124 T HN 0.284 nan 8.240 nan 0.000 0.479 125 S N -0.710 114.943 115.700 -0.078 0.000 2.733 125 S HA 0.326 4.716 4.470 -0.134 0.000 0.247 125 S C 1.645 176.107 174.600 -0.230 0.000 1.043 125 S CA -0.185 57.948 58.200 -0.111 0.000 1.066 125 S CB 0.160 63.309 63.200 -0.084 0.000 1.045 125 S HN 0.327 nan 8.310 nan 0.000 0.586 126 S N 0.688 116.135 115.700 -0.422 0.000 2.458 126 S HA 0.216 4.606 4.470 -0.134 0.000 0.223 126 S C -0.413 173.579 174.600 -1.013 0.000 1.019 126 S CA -0.077 57.566 58.200 -0.928 0.000 0.937 126 S CB -0.228 62.075 63.200 -1.495 0.000 0.788 126 S HN 0.814 nan 8.310 nan 0.000 0.511 127 W N 2.009 123.277 121.300 -0.054 0.000 1.890 127 W HA 0.394 4.971 4.660 -0.138 0.000 0.293 127 W C -2.285 174.229 176.519 -0.009 0.000 0.895 127 W CA -1.605 55.720 57.345 -0.033 0.000 1.968 127 W CB 0.243 29.671 29.460 -0.053 0.000 2.198 127 W HN 0.013 nan 8.180 nan 0.000 0.401 128 P HA -0.124 nan 4.420 nan 0.000 0.223 128 P C 0.629 177.939 177.300 0.017 0.000 1.151 128 P CA 1.429 64.556 63.100 0.045 0.000 0.787 128 P CB 0.480 32.182 31.700 0.002 0.000 0.788 129 N N -1.175 117.535 118.700 0.016 0.000 2.230 129 N HA 0.058 4.718 4.740 -0.134 0.000 0.202 129 N C -0.142 175.030 175.510 -0.563 0.000 1.119 129 N CA 0.175 53.095 53.050 -0.217 0.000 0.851 129 N CB 0.179 38.520 38.487 -0.244 0.000 0.990 129 N HN 0.385 nan 8.380 nan 0.000 0.497 130 H N -1.065 117.955 119.070 -0.084 0.000 2.946 130 H HA 0.261 4.738 4.556 -0.132 0.000 0.365 130 H C -1.002 174.271 175.328 -0.092 0.000 1.197 130 H CA -0.778 55.164 56.048 -0.177 0.000 1.131 130 H CB 1.586 31.146 29.762 -0.336 0.000 1.849 130 H HN -0.173 nan 8.280 nan 0.000 0.555 131 D N 0.820 121.224 120.400 0.008 0.000 2.280 131 D HA 0.096 4.656 4.640 -0.134 0.000 0.243 131 D C -0.198 176.077 176.300 -0.042 0.000 1.129 131 D CA -0.157 53.830 54.000 -0.020 0.000 0.848 131 D CB 0.816 41.585 40.800 -0.053 0.000 1.107 131 D HN 0.572 nan 8.370 nan 0.000 0.471 132 S N 2.935 118.631 115.700 -0.008 0.000 2.489 132 S HA 0.139 4.529 4.470 -0.134 0.000 0.237 132 S C 1.056 175.653 174.600 -0.004 0.000 1.220 132 S CA -0.684 57.511 58.200 -0.009 0.000 1.231 132 S CB 0.352 63.609 63.200 0.095 0.000 0.900 132 S HN 0.532 nan 8.310 nan 0.000 0.492 133 K N 0.354 120.674 120.400 -0.132 0.000 3.251 133 K HA -0.230 4.010 4.320 -0.134 0.000 0.228 133 K C 1.030 177.431 176.600 -0.331 0.000 0.937 133 K CA 1.382 57.549 56.287 -0.200 0.000 0.663 133 K CB -1.147 31.227 32.500 -0.209 0.000 1.680 133 K HN 0.746 nan 8.250 nan 0.000 0.492 134 G N 1.521 110.100 108.800 -0.368 0.000 3.003 134 G HA2 0.322 4.202 3.960 -0.134 0.000 0.266 134 G HA3 0.322 4.202 3.960 -0.134 0.000 0.266 134 G C -0.005 174.668 174.900 -0.379 0.000 0.755 134 G CA 0.072 44.821 45.100 -0.585 0.000 2.061 134 G HN 0.158 nan 8.290 nan 0.000 0.599 135 V N -1.374 118.373 119.914 -0.279 0.000 3.074 135 V HA 0.984 5.023 4.120 -0.134 0.000 0.314 135 V C -0.335 175.766 176.094 0.013 0.000 1.117 135 V CA -0.874 61.410 62.300 -0.027 0.000 1.014 135 V CB 2.032 33.867 31.823 0.020 0.000 1.057 135 V HN 0.281 nan 8.190 nan 0.000 0.438 136 T N 0.532 115.196 114.554 0.183 0.000 2.932 136 T HA 0.655 4.924 4.350 -0.134 0.000 0.318 136 T C 0.789 175.601 174.700 0.187 0.000 1.265 136 T CA 0.319 62.558 62.100 0.232 0.000 1.036 136 T CB 1.774 70.945 68.868 0.505 0.000 1.209 136 T HN 1.618 nan 8.240 nan 0.000 0.484 137 A N 2.523 125.428 122.820 0.143 0.000 2.019 137 A HA 0.250 4.490 4.320 -0.134 0.000 0.219 137 A C 2.461 180.107 177.584 0.104 0.000 1.164 137 A CA 2.118 54.216 52.037 0.101 0.000 0.644 137 A CB -1.047 17.997 19.000 0.073 0.000 0.805 137 A HN 1.252 nan 8.150 nan 0.000 0.449 138 A N -1.568 121.341 122.820 0.148 0.000 2.019 138 A HA -0.074 4.166 4.320 -0.134 0.000 0.219 138 A C 1.209 178.843 177.584 0.084 0.000 1.164 138 A CA 1.388 53.494 52.037 0.115 0.000 0.644 138 A CB -0.702 18.390 19.000 0.155 0.000 0.805 138 A HN 0.596 nan 8.150 nan 0.000 0.449 139 c N 1.196 119.855 118.600 0.099 0.000 2.955 139 c HA 0.418 4.908 4.570 -0.134 0.000 0.262 139 c C -2.600 171.514 174.090 0.040 0.000 1.279 139 c CA -1.668 54.662 56.329 0.001 0.000 1.615 139 c CB 0.033 42.479 42.510 -0.106 0.000 1.755 139 c HN 0.387 nan 8.230 nan 0.000 0.452 140 P HA 0.228 nan 4.420 nan 0.000 0.282 140 P C -0.905 176.476 177.300 0.136 0.000 1.249 140 P CA 0.163 63.313 63.100 0.083 0.000 0.806 140 P CB 0.888 32.625 31.700 0.062 0.000 0.984 141 H N 2.221 121.301 119.070 0.016 0.000 2.860 141 H HA 0.494 4.970 4.556 -0.133 0.000 0.312 141 H C 0.064 175.400 175.328 0.014 0.000 0.995 141 H CA -0.269 55.787 56.048 0.013 0.000 1.311 141 H CB 0.304 30.078 29.762 0.020 0.000 1.478 141 H HN 0.616 nan 8.280 nan 0.000 0.508 142 A N 3.384 126.138 122.820 -0.109 0.000 2.560 142 A HA -0.018 4.222 4.320 -0.134 0.000 0.299 142 A C 1.811 179.354 177.584 -0.068 0.000 1.484 142 A CA 1.638 53.589 52.037 -0.142 0.000 0.749 142 A CB -2.043 16.788 19.000 -0.282 0.000 1.072 142 A HN 2.031 nan 8.150 nan 0.000 0.426 143 G N -2.626 106.164 108.800 -0.016 0.000 2.268 143 G HA2 0.197 4.076 3.960 -0.134 0.000 0.240 143 G HA3 0.197 4.076 3.960 -0.134 0.000 0.240 143 G C 0.777 175.684 174.900 0.012 0.000 1.010 143 G CA 1.156 46.255 45.100 -0.002 0.000 0.618 143 G HN 2.563 nan 8.290 nan 0.000 0.516 144 A N 0.416 123.248 122.820 0.020 0.000 2.312 144 A HA 0.716 4.956 4.320 -0.134 0.000 0.328 144 A C 0.394 178.018 177.584 0.067 0.000 1.158 144 A CA -0.283 51.776 52.037 0.037 0.000 0.821 144 A CB 0.627 19.646 19.000 0.032 0.000 1.170 144 A HN 0.357 nan 8.150 nan 0.000 0.490 145 K N 1.225 121.662 120.400 0.060 0.000 2.451 145 K HA 0.304 4.544 4.320 -0.134 0.000 0.280 145 K C 0.183 176.845 176.600 0.102 0.000 1.020 145 K CA 0.341 56.675 56.287 0.079 0.000 1.008 145 K CB 0.598 33.133 32.500 0.058 0.000 0.917 145 K HN 0.639 nan 8.250 nan 0.000 0.478 146 S N 2.150 117.932 115.700 0.136 0.000 3.144 146 S HA 0.737 5.127 4.470 -0.134 0.000 0.325 146 S C -1.843 172.911 174.600 0.257 0.000 1.161 146 S CA -0.717 57.581 58.200 0.163 0.000 0.920 146 S CB 0.715 64.003 63.200 0.147 0.000 1.340 146 S HN 0.467 nan 8.310 nan 0.000 0.681 147 F N -0.177 119.765 119.950 -0.014 0.000 2.817 147 F HA 0.528 4.974 4.527 -0.136 0.000 0.317 147 F C -1.810 173.931 175.800 -0.097 0.000 1.168 147 F CA -1.159 56.806 58.000 -0.059 0.000 0.911 147 F CB 0.395 39.459 39.000 0.107 0.000 1.337 147 F HN 0.657 nan 8.300 nan 0.000 0.464 148 Y N 2.564 122.479 120.300 -0.641 0.000 2.811 148 Y HA 0.094 4.566 4.550 -0.130 0.000 0.334 148 Y C 1.517 177.359 175.900 -0.097 0.000 1.247 148 Y CA 0.461 58.316 58.100 -0.408 0.000 1.526 148 Y CB 0.314 38.427 38.460 -0.578 0.000 1.284 148 Y HN 0.529 nan 8.280 nan 0.000 0.586 149 K N 1.816 122.263 120.400 0.080 0.000 2.148 149 K HA -0.124 4.116 4.320 -0.134 0.000 0.204 149 K C 0.789 177.510 176.600 0.201 0.000 1.050 149 K CA 1.532 57.879 56.287 0.100 0.000 0.942 149 K CB 0.033 32.522 32.500 -0.019 0.000 0.724 149 K HN 0.615 nan 8.250 nan 0.000 0.446 150 N N -0.191 118.602 118.700 0.156 0.000 2.336 150 N HA 0.111 4.771 4.740 -0.134 0.000 0.189 150 N C -0.344 175.258 175.510 0.153 0.000 1.113 150 N CA 0.363 53.524 53.050 0.185 0.000 0.858 150 N CB 0.397 38.934 38.487 0.085 0.000 0.970 150 N HN 0.143 nan 8.380 nan 0.000 0.471 151 L N 0.103 121.445 121.223 0.199 0.000 2.309 151 L HA 0.595 4.854 4.340 -0.134 0.000 0.261 151 L C -0.556 176.535 176.870 0.368 0.000 1.021 151 L CA -0.850 54.135 54.840 0.242 0.000 0.823 151 L CB 2.384 44.596 42.059 0.256 0.000 1.366 151 L HN -0.249 nan 8.230 nan 0.000 0.423 152 I N 0.414 121.148 120.570 0.273 0.000 2.466 152 I HA 0.193 4.283 4.170 -0.134 0.000 0.289 152 I C -1.187 175.002 176.117 0.120 0.000 1.026 152 I CA -0.301 61.118 61.300 0.199 0.000 1.078 152 I CB 2.303 40.330 38.000 0.045 0.000 1.249 152 I HN 0.560 nan 8.210 nan 0.000 0.429 153 W N 8.681 129.810 121.300 -0.286 0.000 2.290 153 W HA 0.327 4.909 4.660 -0.131 0.000 0.408 153 W C -0.817 175.527 176.519 -0.292 0.000 0.966 153 W CA -0.912 56.167 57.345 -0.443 0.000 1.579 153 W CB -0.001 28.862 29.460 -0.996 0.000 1.662 153 W HN 0.332 nan 8.180 nan 0.000 0.341 154 L N 6.621 127.886 121.223 0.069 0.000 2.410 154 L HA 0.177 4.437 4.340 -0.134 0.000 0.273 154 L C 0.704 177.670 176.870 0.161 0.000 1.152 154 L CA -0.251 54.554 54.840 -0.059 0.000 0.855 154 L CB 0.358 42.222 42.059 -0.325 0.000 1.129 154 L HN 0.170 nan 8.230 nan 0.000 0.463 155 V N 1.034 120.974 119.914 0.042 0.000 3.155 155 V HA 0.529 4.569 4.120 -0.134 0.000 0.313 155 V C -0.385 175.808 176.094 0.165 0.000 1.162 155 V CA -1.282 61.076 62.300 0.098 0.000 1.048 155 V CB 1.740 33.424 31.823 -0.232 0.000 1.092 155 V HN 0.780 nan 8.190 nan 0.000 0.447 156 K N 0.927 121.457 120.400 0.217 0.000 2.414 156 K HA 0.289 4.529 4.320 -0.134 0.000 0.272 156 K C -0.471 176.135 176.600 0.009 0.000 0.993 156 K CA -0.298 56.095 56.287 0.176 0.000 0.964 156 K CB 0.746 33.358 32.500 0.188 0.000 0.925 156 K HN 0.764 nan 8.250 nan 0.000 0.487 157 K N 1.786 122.159 120.400 -0.045 0.000 2.293 157 K HA 0.251 4.491 4.320 -0.134 0.000 0.267 157 K C 0.127 176.697 176.600 -0.050 0.000 1.010 157 K CA 0.289 56.538 56.287 -0.063 0.000 0.875 157 K CB 0.951 33.395 32.500 -0.095 0.000 1.106 157 K HN 0.947 nan 8.250 nan 0.000 0.450 158 G N 3.601 112.378 108.800 -0.039 0.000 2.550 158 G HA2 -0.308 3.572 3.960 -0.134 0.000 0.277 158 G HA3 -0.308 3.572 3.960 -0.134 0.000 0.277 158 G C -0.025 174.864 174.900 -0.017 0.000 1.190 158 G CA -0.109 44.974 45.100 -0.029 0.000 0.971 158 G HN 0.683 nan 8.290 nan 0.000 0.559 159 N N 1.289 119.983 118.700 -0.009 0.000 2.451 159 N HA 0.461 5.121 4.740 -0.134 0.000 0.264 159 N C -0.361 175.163 175.510 0.024 0.000 1.167 159 N CA 0.889 53.943 53.050 0.007 0.000 0.898 159 N CB 0.724 39.213 38.487 0.004 0.000 1.176 159 N HN 0.655 nan 8.380 nan 0.000 0.507 160 S N 0.200 115.915 115.700 0.025 0.000 2.575 160 S HA 0.382 4.772 4.470 -0.134 0.000 0.278 160 S C -1.756 172.883 174.600 0.065 0.000 1.139 160 S CA -0.539 57.682 58.200 0.035 0.000 0.954 160 S CB 0.770 63.961 63.200 -0.016 0.000 1.054 160 S HN 0.307 nan 8.310 nan 0.000 0.483 161 Y N 5.733 126.030 120.300 -0.004 0.000 2.594 161 Y HA 0.458 4.927 4.550 -0.135 0.000 0.338 161 Y C -2.632 173.302 175.900 0.056 0.000 1.019 161 Y CA -2.015 56.109 58.100 0.039 0.000 1.306 161 Y CB 1.153 39.709 38.460 0.159 0.000 1.094 161 Y HN 0.487 nan 8.280 nan 0.000 0.534 162 P HA 0.048 nan 4.420 nan 0.000 0.272 162 P C -1.041 176.430 177.300 0.286 0.000 1.230 162 P CA -0.444 62.719 63.100 0.106 0.000 0.788 162 P CB 0.729 32.405 31.700 -0.041 0.000 0.949 163 K N 2.032 122.564 120.400 0.220 0.000 2.453 163 K HA 0.055 4.295 4.320 -0.134 0.000 0.280 163 K C -0.192 176.526 176.600 0.196 0.000 1.045 163 K CA -0.176 56.232 56.287 0.202 0.000 1.059 163 K CB -0.505 32.084 32.500 0.148 0.000 0.901 163 K HN 0.313 nan 8.250 nan 0.000 0.475 164 L N 1.746 123.068 121.223 0.164 0.000 2.343 164 L HA 0.575 4.835 4.340 -0.134 0.000 0.275 164 L C -0.448 176.480 176.870 0.097 0.000 1.056 164 L CA -0.037 54.867 54.840 0.108 0.000 0.804 164 L CB 1.962 43.953 42.059 -0.113 0.000 1.203 164 L HN 0.475 nan 8.230 nan 0.000 0.440 165 S N 1.786 117.551 115.700 0.108 0.000 2.720 165 S HA 0.722 5.112 4.470 -0.134 0.000 0.278 165 S C -1.074 173.572 174.600 0.076 0.000 1.172 165 S CA -0.645 57.620 58.200 0.108 0.000 1.019 165 S CB 0.504 63.764 63.200 0.101 0.000 1.049 165 S HN 0.835 nan 8.310 nan 0.000 0.483 166 K N 2.320 122.771 120.400 0.084 0.000 2.507 166 K HA 0.726 4.966 4.320 -0.134 0.000 0.251 166 K C -1.250 175.427 176.600 0.128 0.000 0.943 166 K CA -0.255 56.008 56.287 -0.041 0.000 0.794 166 K CB 2.003 34.304 32.500 -0.332 0.000 1.188 166 K HN 0.508 nan 8.250 nan 0.000 0.428 167 S N 2.116 117.929 115.700 0.187 0.000 2.600 167 S HA 0.570 4.960 4.470 -0.134 0.000 0.300 167 S C -1.829 173.083 174.600 0.520 0.000 1.087 167 S CA -0.634 57.769 58.200 0.337 0.000 0.965 167 S CB 0.983 64.301 63.200 0.198 0.000 1.089 167 S HN 0.494 nan 8.310 nan 0.000 0.496 168 Y N 1.453 121.963 120.300 0.350 0.000 2.421 168 Y HA 0.627 5.094 4.550 -0.138 0.000 0.339 168 Y C -1.610 174.379 175.900 0.148 0.000 0.996 168 Y CA -0.869 57.374 58.100 0.239 0.000 1.046 168 Y CB 0.685 39.226 38.460 0.136 0.000 1.226 168 Y HN 0.601 nan 8.280 nan 0.000 0.445 169 I N 5.771 126.017 120.570 -0.539 0.000 2.321 169 I HA 0.208 4.298 4.170 -0.134 0.000 0.291 169 I C -0.265 175.271 176.117 -0.969 0.000 0.998 169 I CA -0.840 60.152 61.300 -0.512 0.000 1.227 169 I CB 1.042 38.898 38.000 -0.239 0.000 1.368 169 I HN 0.613 nan 8.210 nan 0.000 0.466 170 N N 5.844 124.188 118.700 -0.593 0.000 2.416 170 N HA -0.053 4.607 4.740 -0.134 0.000 0.271 170 N C 0.047 175.437 175.510 -0.200 0.000 1.245 170 N CA 0.046 52.907 53.050 -0.316 0.000 0.940 170 N CB 0.446 38.968 38.487 0.059 0.000 1.175 170 N HN 0.508 nan 8.380 nan 0.000 0.483 171 D N 2.296 122.589 120.400 -0.178 0.000 2.462 171 D HA 0.067 4.627 4.640 -0.134 0.000 0.221 171 D C 0.357 176.600 176.300 -0.094 0.000 1.173 171 D CA 0.020 53.951 54.000 -0.115 0.000 0.831 171 D CB 0.258 40.993 40.800 -0.109 0.000 1.001 171 D HN 0.317 nan 8.370 nan 0.000 0.499 172 K N 0.292 120.636 120.400 -0.094 0.000 2.418 172 K HA 0.155 4.394 4.320 -0.134 0.000 0.195 172 K C 1.480 178.041 176.600 -0.064 0.000 1.035 172 K CA 0.748 56.955 56.287 -0.132 0.000 1.003 172 K CB 0.156 32.537 32.500 -0.199 0.000 0.793 172 K HN 0.365 nan 8.250 nan 0.000 0.494 173 G N 2.668 111.448 108.800 -0.034 0.000 2.162 173 G HA2 -0.323 3.557 3.960 -0.134 0.000 0.260 173 G HA3 -0.323 3.557 3.960 -0.134 0.000 0.260 173 G C 0.020 174.922 174.900 0.003 0.000 0.976 173 G CA 1.229 46.320 45.100 -0.016 0.000 0.655 173 G HN 0.459 nan 8.290 nan 0.000 0.533 174 K N -0.958 119.452 120.400 0.017 0.000 2.499 174 K HA 0.651 4.891 4.320 -0.134 0.000 0.277 174 K C -0.696 175.952 176.600 0.081 0.000 1.025 174 K CA -1.210 55.102 56.287 0.042 0.000 0.900 174 K CB 1.256 33.777 32.500 0.035 0.000 1.494 174 K HN -0.060 nan 8.250 nan 0.000 0.442 175 E N 1.034 121.293 120.200 0.098 0.000 2.452 175 E HA 0.072 4.342 4.350 -0.134 0.000 0.261 175 E C -0.493 176.223 176.600 0.193 0.000 0.987 175 E CA -0.030 56.455 56.400 0.142 0.000 0.926 175 E CB 1.065 30.849 29.700 0.140 0.000 0.934 175 E HN 0.316 nan 8.360 nan 0.000 0.452 176 V N 4.449 124.512 119.914 0.248 0.000 2.384 176 V HA 0.122 4.162 4.120 -0.134 0.000 0.287 176 V C -0.160 176.128 176.094 0.323 0.000 1.020 176 V CA -0.857 61.640 62.300 0.328 0.000 0.850 176 V CB 1.479 33.559 31.823 0.427 0.000 0.987 176 V HN 0.443 nan 8.190 nan 0.000 0.436 177 L N 7.896 129.322 121.223 0.338 0.000 2.278 177 L HA 0.572 4.832 4.340 -0.134 0.000 0.287 177 L C -0.396 176.681 176.870 0.344 0.000 1.072 177 L CA 0.522 55.576 54.840 0.357 0.000 0.819 177 L CB 1.076 43.312 42.059 0.296 0.000 1.176 177 L HN 0.427 nan 8.230 nan 0.000 0.435 178 V N 6.513 126.650 119.914 0.372 0.000 2.495 178 V HA 0.541 4.581 4.120 -0.134 0.000 0.298 178 V C -0.203 176.185 176.094 0.490 0.000 1.031 178 V CA -0.550 61.960 62.300 0.349 0.000 0.871 178 V CB 1.585 33.635 31.823 0.377 0.000 0.988 178 V HN 0.622 nan 8.190 nan 0.000 0.432 179 L N 4.558 126.018 121.223 0.396 0.000 2.354 179 L HA 0.847 5.107 4.340 -0.134 0.000 0.269 179 L C -0.618 176.486 176.870 0.390 0.000 1.005 179 L CA -0.074 54.953 54.840 0.311 0.000 0.819 179 L CB 1.892 44.040 42.059 0.148 0.000 1.311 179 L HN 0.886 nan 8.230 nan 0.000 0.423 180 W N 0.568 121.940 121.300 0.120 0.000 2.988 180 W HA 0.900 5.466 4.660 -0.157 0.000 0.355 180 W C -0.794 175.754 176.519 0.049 0.000 1.233 180 W CA -1.215 56.174 57.345 0.073 0.000 1.176 180 W CB 1.172 30.727 29.460 0.159 0.000 1.477 180 W HN 0.648 nan 8.180 nan 0.000 0.582 181 G N 1.314 110.213 108.800 0.165 0.000 2.519 181 G HA2 0.713 4.593 3.960 -0.134 0.000 0.307 181 G HA3 0.713 4.593 3.960 -0.134 0.000 0.307 181 G C -1.988 172.895 174.900 -0.030 0.000 1.266 181 G CA -1.041 44.019 45.100 -0.068 0.000 0.970 181 G HN 0.465 nan 8.290 nan 0.000 0.481 182 I N 1.679 122.168 120.570 -0.135 0.000 2.389 182 I HA 0.271 4.361 4.170 -0.134 0.000 0.288 182 I C -0.300 175.694 176.117 -0.205 0.000 0.999 182 I CA -0.725 60.451 61.300 -0.208 0.000 1.129 182 I CB 1.422 39.251 38.000 -0.284 0.000 1.288 182 I HN 0.568 nan 8.210 nan 0.000 0.444 183 H N 6.693 125.556 119.070 -0.345 0.000 2.489 183 H HA 0.335 4.810 4.556 -0.135 0.000 0.322 183 H C -0.905 174.287 175.328 -0.227 0.000 1.091 183 H CA -0.417 55.480 56.048 -0.251 0.000 1.291 183 H CB 0.882 30.513 29.762 -0.218 0.000 1.436 183 H HN 0.515 nan 8.280 nan 0.000 0.480 184 H N 6.522 125.317 119.070 -0.460 0.000 2.638 184 H HA 0.210 4.684 4.556 -0.136 0.000 0.303 184 H C -2.398 172.646 175.328 -0.472 0.000 1.034 184 H CA -1.792 54.063 56.048 -0.323 0.000 1.225 184 H CB 1.441 31.138 29.762 -0.108 0.000 1.394 184 H HN 0.520 nan 8.280 nan 0.000 0.477 185 P HA -0.043 nan 4.420 nan 0.000 0.272 185 P C 1.023 178.361 177.300 0.064 0.000 1.240 185 P CA -0.089 62.975 63.100 -0.060 0.000 0.791 185 P CB 0.992 32.756 31.700 0.107 0.000 0.978 186 S N -0.804 114.970 115.700 0.124 0.000 2.377 186 S HA 0.016 4.406 4.470 -0.134 0.000 0.223 186 S C 0.813 175.460 174.600 0.078 0.000 1.030 186 S CA 1.171 59.433 58.200 0.103 0.000 0.970 186 S CB -1.033 62.236 63.200 0.116 0.000 0.830 186 S HN 0.665 nan 8.310 nan 0.000 0.473 187 T N -2.400 112.201 114.554 0.079 0.000 2.887 187 T HA 0.595 4.865 4.350 -0.134 0.000 0.292 187 T C 0.717 175.452 174.700 0.060 0.000 1.087 187 T CA -0.266 61.870 62.100 0.060 0.000 1.009 187 T CB 1.400 70.299 68.868 0.051 0.000 1.203 187 T HN -0.072 nan 8.240 nan 0.000 0.518 188 S N 0.278 116.007 115.700 0.049 0.000 2.374 188 S HA -0.115 4.275 4.470 -0.134 0.000 0.227 188 S C 2.384 177.008 174.600 0.040 0.000 1.037 188 S CA 1.569 59.797 58.200 0.045 0.000 1.024 188 S CB -0.963 62.258 63.200 0.036 0.000 0.861 188 S HN 0.894 nan 8.310 nan 0.000 0.456 189 A N 1.228 124.068 122.820 0.033 0.000 1.898 189 A HA -0.151 4.089 4.320 -0.134 0.000 0.216 189 A C 1.893 179.486 177.584 0.016 0.000 1.181 189 A CA 1.873 53.922 52.037 0.021 0.000 0.620 189 A CB -0.813 18.197 19.000 0.017 0.000 0.819 189 A HN 0.464 nan 8.150 nan 0.000 0.442 190 D N -0.903 119.519 120.400 0.036 0.000 2.092 190 D HA -0.224 4.336 4.640 -0.134 0.000 0.193 190 D C 2.097 178.414 176.300 0.029 0.000 0.994 190 D CA 1.829 55.857 54.000 0.046 0.000 0.828 190 D CB -0.196 40.669 40.800 0.108 0.000 0.963 190 D HN 0.429 nan 8.370 nan 0.000 0.450 191 Q N 0.506 120.351 119.800 0.076 0.000 2.045 191 Q HA -0.250 4.010 4.340 -0.134 0.000 0.206 191 Q C 2.147 178.181 176.000 0.057 0.000 0.991 191 Q CA 2.322 58.200 55.803 0.125 0.000 0.851 191 Q CB -0.528 28.287 28.738 0.127 0.000 0.911 191 Q HN 0.478 nan 8.270 nan 0.000 0.418 192 Q N -0.986 118.832 119.800 0.029 0.000 2.119 192 Q HA -0.135 4.125 4.340 -0.134 0.000 0.201 192 Q C 2.130 178.111 176.000 -0.032 0.000 0.972 192 Q CA 1.570 57.381 55.803 0.013 0.000 0.847 192 Q CB -0.385 28.362 28.738 0.016 0.000 0.903 192 Q HN 0.434 nan 8.270 nan 0.000 0.433 193 S N -0.385 115.278 115.700 -0.063 0.000 2.382 193 S HA -0.090 4.300 4.470 -0.134 0.000 0.228 193 S C 1.773 176.257 174.600 -0.194 0.000 1.027 193 S CA 1.065 59.203 58.200 -0.103 0.000 0.991 193 S CB -0.103 63.041 63.200 -0.092 0.000 0.823 193 S HN 0.455 nan 8.310 nan 0.000 0.469 194 L N -1.274 119.746 121.223 -0.338 0.000 2.168 194 L HA 0.133 4.393 4.340 -0.134 0.000 0.203 194 L C 1.347 177.874 176.870 -0.571 0.000 1.078 194 L CA 0.844 55.282 54.840 -0.669 0.000 0.780 194 L CB -0.174 41.151 42.059 -1.224 0.000 0.939 194 L HN 0.365 nan 8.230 nan 0.000 0.451 195 Y N -2.271 118.028 120.300 -0.003 0.000 2.563 195 Y HA 0.201 4.673 4.550 -0.129 0.000 0.250 195 Y C 1.497 177.371 175.900 -0.044 0.000 1.126 195 Y CA -0.315 57.736 58.100 -0.081 0.000 1.231 195 Y CB 0.314 38.588 38.460 -0.309 0.000 1.288 195 Y HN 0.012 nan 8.280 nan 0.000 0.537 196 Q N 0.415 120.270 119.800 0.093 0.000 2.234 196 Q HA -0.262 3.998 4.340 -0.134 0.000 0.178 196 Q C -0.626 175.413 176.000 0.066 0.000 2.907 196 Q CA 2.108 57.957 55.803 0.076 0.000 0.208 196 Q CB -1.472 27.329 28.738 0.105 0.000 0.209 196 Q HN 0.444 nan 8.270 nan 0.000 0.389 197 N N 0.399 119.134 118.700 0.058 0.000 2.452 197 N HA 0.370 5.030 4.740 -0.134 0.000 0.266 197 N C 0.553 176.084 175.510 0.035 0.000 1.175 197 N CA 0.798 53.870 53.050 0.036 0.000 0.945 197 N CB 1.052 39.545 38.487 0.010 0.000 1.063 197 N HN 0.517 nan 8.380 nan 0.000 0.472 198 A N 1.605 124.448 122.820 0.040 0.000 1.969 198 A HA -0.120 4.120 4.320 -0.134 0.000 0.218 198 A C 0.748 178.355 177.584 0.038 0.000 1.169 198 A CA 1.180 53.242 52.037 0.042 0.000 0.635 198 A CB 0.097 19.119 19.000 0.037 0.000 0.810 198 A HN 0.578 nan 8.150 nan 0.000 0.445 199 D N -0.493 119.929 120.400 0.036 0.000 2.441 199 D HA 0.575 5.135 4.640 -0.134 0.000 0.287 199 D C -0.369 175.964 176.300 0.055 0.000 1.198 199 D CA 0.114 54.140 54.000 0.044 0.000 0.894 199 D CB 0.349 41.177 40.800 0.047 0.000 1.070 199 D HN 0.315 nan 8.370 nan 0.000 0.499 200 A N 2.061 124.891 122.820 0.017 0.000 2.269 200 A HA 0.743 4.983 4.320 -0.134 0.000 0.319 200 A C -0.891 176.736 177.584 0.072 0.000 1.110 200 A CA -0.576 51.446 52.037 -0.025 0.000 0.847 200 A CB 0.654 19.529 19.000 -0.209 0.000 1.161 200 A HN 0.510 nan 8.150 nan 0.000 0.497 201 Y N -2.078 118.191 120.300 -0.052 0.000 2.644 201 Y HA 0.757 5.223 4.550 -0.139 0.000 0.338 201 Y C -1.235 174.678 175.900 0.022 0.000 1.119 201 Y CA -1.424 56.677 58.100 0.001 0.000 1.060 201 Y CB 1.077 39.555 38.460 0.030 0.000 1.294 201 Y HN 0.471 nan 8.280 nan 0.000 0.472 202 V N 2.635 122.635 119.914 0.143 0.000 2.709 202 V HA 0.498 4.538 4.120 -0.134 0.000 0.308 202 V C -1.516 174.854 176.094 0.461 0.000 1.062 202 V CA -0.747 61.620 62.300 0.112 0.000 0.901 202 V CB 1.880 33.752 31.823 0.081 0.000 1.003 202 V HN 0.767 nan 8.190 nan 0.000 0.425 203 F N 4.505 124.577 119.950 0.204 0.000 2.540 203 F HA 0.846 5.274 4.527 -0.164 0.000 0.317 203 F C -0.927 174.864 175.800 -0.016 0.000 1.104 203 F CA -0.621 57.476 58.000 0.161 0.000 0.913 203 F CB 1.922 41.029 39.000 0.179 0.000 1.170 203 F HN 0.263 nan 8.300 nan 0.000 0.450 204 V N 4.766 124.067 119.914 -1.022 0.000 2.531 204 V HA 0.858 4.897 4.120 -0.134 0.000 0.301 204 V C -0.149 175.176 176.094 -1.282 0.000 1.034 204 V CA -0.535 61.066 62.300 -1.165 0.000 0.865 204 V CB 1.341 32.504 31.823 -1.099 0.000 0.995 204 V HN 1.069 nan 8.190 nan 0.000 0.424 205 G N 2.380 110.604 108.800 -0.960 0.000 2.701 205 G HA2 0.759 4.639 3.960 -0.134 0.000 0.300 205 G HA3 0.759 4.639 3.960 -0.134 0.000 0.300 205 G C -0.690 174.141 174.900 -0.115 0.000 1.410 205 G CA 0.050 44.907 45.100 -0.406 0.000 1.014 205 G HN 0.972 nan 8.290 nan 0.000 0.509 206 S N -0.270 115.440 115.700 0.016 0.000 2.851 206 S HA 0.615 5.005 4.470 -0.134 0.000 0.313 206 S C 1.059 175.707 174.600 0.079 0.000 1.163 206 S CA 0.014 58.248 58.200 0.057 0.000 0.850 206 S CB 1.270 64.512 63.200 0.070 0.000 1.245 206 S HN 0.433 nan 8.310 nan 0.000 0.558 207 S N 0.016 115.761 115.700 0.074 0.000 2.474 207 S HA 0.102 4.492 4.470 -0.134 0.000 0.235 207 S C 1.488 176.129 174.600 0.069 0.000 0.997 207 S CA 0.733 58.972 58.200 0.064 0.000 0.949 207 S CB -0.376 62.856 63.200 0.055 0.000 0.766 207 S HN 0.598 nan 8.310 nan 0.000 0.517 208 R N -1.259 119.299 120.500 0.096 0.000 2.373 208 R HA 0.308 4.568 4.340 -0.134 0.000 0.221 208 R C -0.621 175.768 176.300 0.148 0.000 0.893 208 R CA 0.068 56.233 56.100 0.108 0.000 1.049 208 R CB 0.610 30.982 30.300 0.121 0.000 1.119 208 R HN 0.331 nan 8.270 nan 0.000 0.535 209 Y N -0.562 119.730 120.300 -0.013 0.000 2.470 209 Y HA 0.452 4.998 4.550 -0.006 0.000 0.341 209 Y C -1.377 174.469 175.900 -0.090 0.000 1.021 209 Y CA -0.781 57.295 58.100 -0.040 0.000 1.025 209 Y CB 2.424 40.869 38.460 -0.026 0.000 1.266 209 Y HN -0.264 nan 8.280 nan 0.000 0.448 210 S N 5.795 121.192 115.700 -0.504 0.000 2.689 210 S HA 0.522 4.912 4.470 -0.134 0.000 0.274 210 S C -1.840 172.465 174.600 -0.491 0.000 1.176 210 S CA -0.680 57.322 58.200 -0.331 0.000 1.014 210 S CB 0.522 63.688 63.200 -0.056 0.000 1.071 210 S HN 0.665 nan 8.310 nan 0.000 0.478 211 K N 3.022 123.133 120.400 -0.481 0.000 2.535 211 K HA 0.383 4.622 4.320 -0.134 0.000 0.251 211 K C -1.581 174.748 176.600 -0.452 0.000 0.942 211 K CA -0.679 55.289 56.287 -0.531 0.000 0.798 211 K CB 1.485 33.539 32.500 -0.743 0.000 1.267 211 K HN 0.478 nan 8.250 nan 0.000 0.434 212 K N 4.284 124.488 120.400 -0.327 0.000 2.213 212 K HA 0.359 4.599 4.320 -0.134 0.000 0.270 212 K C -1.376 175.017 176.600 -0.346 0.000 1.002 212 K CA -0.527 55.700 56.287 -0.100 0.000 0.868 212 K CB 0.577 33.111 32.500 0.057 0.000 1.093 212 K HN 0.351 nan 8.250 nan 0.000 0.454 213 F N 3.126 123.130 119.950 0.091 0.000 2.436 213 F HA 0.388 4.846 4.527 -0.116 0.000 0.340 213 F C 0.352 176.190 175.800 0.064 0.000 1.113 213 F CA -0.922 57.107 58.000 0.047 0.000 1.022 213 F CB 1.415 40.412 39.000 -0.005 0.000 1.128 213 F HN 0.090 nan 8.300 nan 0.000 0.466 214 K N 3.917 124.440 120.400 0.206 0.000 2.449 214 K HA 0.395 4.635 4.320 -0.134 0.000 0.257 214 K C -2.640 174.037 176.600 0.129 0.000 0.989 214 K CA -1.932 54.439 56.287 0.141 0.000 0.916 214 K CB 1.327 33.887 32.500 0.100 0.000 1.136 214 K HN 0.282 nan 8.250 nan 0.000 0.439 215 P HA 0.028 nan 4.420 nan 0.000 0.267 215 P C -0.434 176.951 177.300 0.141 0.000 1.200 215 P CA -0.085 62.974 63.100 -0.069 0.000 0.772 215 P CB 0.713 32.264 31.700 -0.248 0.000 0.855 216 E N 2.395 122.814 120.200 0.364 0.000 2.134 216 E HA 0.288 4.558 4.350 -0.134 0.000 0.278 216 E C -0.701 175.992 176.600 0.156 0.000 0.959 216 E CA -0.607 55.916 56.400 0.204 0.000 0.783 216 E CB 0.464 30.255 29.700 0.151 0.000 1.095 216 E HN 0.358 nan 8.360 nan 0.000 0.399 217 I N 3.865 124.491 120.570 0.093 0.000 2.337 217 I HA 0.412 4.502 4.170 -0.134 0.000 0.291 217 I C -0.107 176.048 176.117 0.062 0.000 1.046 217 I CA 0.095 61.438 61.300 0.073 0.000 1.324 217 I CB 1.099 39.137 38.000 0.062 0.000 1.409 217 I HN 0.552 nan 8.210 nan 0.000 0.494 218 A N 6.707 129.563 122.820 0.060 0.000 2.594 218 A HA 0.577 4.817 4.320 -0.134 0.000 0.296 218 A C -0.942 176.671 177.584 0.049 0.000 1.056 218 A CA -0.591 51.474 52.037 0.048 0.000 0.693 218 A CB 0.784 19.807 19.000 0.037 0.000 1.278 218 A HN 0.557 nan 8.150 nan 0.000 0.408 219 I N 2.365 122.961 120.570 0.043 0.000 2.347 219 I HA 0.272 4.362 4.170 -0.134 0.000 0.294 219 I C 0.608 176.744 176.117 0.032 0.000 1.090 219 I CA -0.095 61.231 61.300 0.043 0.000 1.314 219 I CB 0.499 38.522 38.000 0.037 0.000 1.423 219 I HN 0.596 nan 8.210 nan 0.000 0.503 220 R N 7.051 127.570 120.500 0.033 0.000 2.549 220 R HA 0.478 4.738 4.340 -0.134 0.000 0.267 220 R C -2.397 173.912 176.300 0.015 0.000 1.045 220 R CA -1.528 54.584 56.100 0.019 0.000 1.115 220 R CB 0.034 30.343 30.300 0.014 0.000 1.121 220 R HN 0.254 nan 8.270 nan 0.000 0.543 221 P HA 0.022 nan 4.420 nan 0.000 0.269 221 P C -0.948 176.351 177.300 -0.002 0.000 1.209 221 P CA -0.017 63.086 63.100 0.005 0.000 0.776 221 P CB 0.458 32.160 31.700 0.002 0.000 0.876 222 K N 1.362 121.762 120.400 -0.000 0.000 2.436 222 K HA 0.226 4.466 4.320 -0.134 0.000 0.282 222 K C -0.630 175.959 176.600 -0.019 0.000 1.044 222 K CA 0.126 56.409 56.287 -0.007 0.000 1.028 222 K CB 0.073 32.574 32.500 0.001 0.000 0.919 222 K HN 0.197 nan 8.250 nan 0.000 0.474 223 V N 4.887 124.776 119.914 -0.041 0.000 2.525 223 V HA 0.237 4.277 4.120 -0.134 0.000 0.299 223 V C 0.116 176.171 176.094 -0.065 0.000 1.034 223 V CA -0.930 61.341 62.300 -0.047 0.000 0.863 223 V CB 1.465 33.256 31.823 -0.054 0.000 0.999 223 V HN 0.862 nan 8.190 nan 0.000 0.423 224 R N 3.014 123.493 120.500 -0.036 0.000 3.301 224 R HA -0.251 4.008 4.340 -0.134 0.000 0.249 224 R C 0.472 176.760 176.300 -0.019 0.000 0.964 224 R CA 0.890 56.976 56.100 -0.023 0.000 0.653 224 R CB -1.188 29.098 30.300 -0.023 0.000 1.043 224 R HN 0.993 nan 8.270 nan 0.000 0.454 225 D N -1.251 119.141 120.400 -0.012 0.000 3.079 225 D HA -0.149 4.411 4.640 -0.134 0.000 0.214 225 D C -0.681 175.622 176.300 0.004 0.000 1.145 225 D CA 1.764 55.767 54.000 0.004 0.000 0.958 225 D CB -0.105 40.709 40.800 0.023 0.000 1.117 225 D HN 0.377 nan 8.370 nan 0.000 0.416 226 Q N -0.026 119.745 119.800 -0.047 0.000 2.307 226 Q HA 0.407 4.667 4.340 -0.134 0.000 0.262 226 Q C 0.726 176.705 176.000 -0.034 0.000 0.961 226 Q CA -0.144 55.617 55.803 -0.070 0.000 0.882 226 Q CB 1.460 29.974 28.738 -0.372 0.000 1.264 226 Q HN 0.369 nan 8.270 nan 0.000 0.446 227 E N 0.897 121.129 120.200 0.053 0.000 2.460 227 E HA 0.147 4.417 4.350 -0.134 0.000 0.200 227 E C 0.684 177.348 176.600 0.106 0.000 1.011 227 E CA -0.003 56.435 56.400 0.063 0.000 0.912 227 E CB 0.754 30.495 29.700 0.069 0.000 0.953 227 E HN 0.664 nan 8.360 nan 0.000 0.494 228 G N 0.655 109.579 108.800 0.207 0.000 2.557 228 G HA2 0.409 4.289 3.960 -0.134 0.000 0.292 228 G HA3 0.409 4.289 3.960 -0.134 0.000 0.292 228 G C -0.134 174.947 174.900 0.302 0.000 1.237 228 G CA -0.466 44.811 45.100 0.294 0.000 0.978 228 G HN -0.110 nan 8.290 nan 0.000 0.498 229 R N -0.867 119.846 120.500 0.354 0.000 2.771 229 R HA 0.473 4.733 4.340 -0.134 0.000 0.274 229 R C -1.034 175.523 176.300 0.429 0.000 0.987 229 R CA -0.761 55.545 56.100 0.343 0.000 0.908 229 R CB 2.052 32.400 30.300 0.080 0.000 1.213 229 R HN 0.516 nan 8.270 nan 0.000 0.468 230 M N 1.898 121.691 119.600 0.321 0.000 2.253 230 M HA 0.373 4.773 4.480 -0.134 0.000 0.314 230 M C -0.853 175.184 176.300 -0.438 0.000 1.019 230 M CA -0.771 54.479 55.300 -0.084 0.000 0.932 230 M CB 1.829 34.231 32.600 -0.330 0.000 1.606 230 M HN 0.307 nan 8.290 nan 0.000 0.430 231 N N 2.228 120.711 118.700 -0.361 0.000 2.473 231 N HA 0.439 5.098 4.740 -0.134 0.000 0.291 231 N C -1.758 173.208 175.510 -0.905 0.000 1.083 231 N CA -0.034 52.696 53.050 -0.533 0.000 0.951 231 N CB 0.885 39.236 38.487 -0.226 0.000 1.164 231 N HN 0.356 nan 8.380 nan 0.000 0.480 232 Y N 1.193 121.053 120.300 -0.733 0.000 2.352 232 Y HA 0.444 4.913 4.550 -0.135 0.000 0.339 232 Y C -0.502 174.633 175.900 -1.275 0.000 0.992 232 Y CA -0.637 56.907 58.100 -0.926 0.000 1.100 232 Y CB 0.859 38.690 38.460 -1.050 0.000 1.192 232 Y HN 0.421 nan 8.280 nan 0.000 0.458 233 Y N 1.804 121.587 120.300 -0.863 0.000 2.633 233 Y HA 0.597 5.071 4.550 -0.127 0.000 0.339 233 Y C -0.535 174.771 175.900 -0.991 0.000 1.045 233 Y CA -1.590 55.897 58.100 -1.022 0.000 1.098 233 Y CB 2.194 39.779 38.460 -1.458 0.000 1.296 233 Y HN 0.684 nan 8.280 nan 0.000 0.494 234 W N -0.522 120.368 121.300 -0.685 0.000 3.146 234 W HA 0.678 5.280 4.660 -0.097 0.000 0.319 234 W C -2.160 174.315 176.519 -0.073 0.000 1.258 234 W CA -0.934 56.232 57.345 -0.298 0.000 1.189 234 W CB 1.449 30.881 29.460 -0.045 0.000 1.412 234 W HN 0.620 nan 8.180 nan 0.000 0.567 235 T N 1.151 115.883 114.554 0.296 0.000 2.821 235 T HA 0.612 4.882 4.350 -0.134 0.000 0.306 235 T C -1.710 173.226 174.700 0.393 0.000 1.313 235 T CA -0.614 61.549 62.100 0.104 0.000 1.012 235 T CB 1.553 70.352 68.868 -0.115 0.000 1.298 235 T HN 0.447 nan 8.240 nan 0.000 0.502 236 L N 2.766 124.182 121.223 0.322 0.000 2.282 236 L HA 0.682 4.941 4.340 -0.134 0.000 0.288 236 L C -0.457 176.551 176.870 0.231 0.000 1.033 236 L CA -1.016 54.015 54.840 0.318 0.000 0.807 236 L CB 1.840 44.091 42.059 0.320 0.000 1.209 236 L HN 0.353 nan 8.230 nan 0.000 0.423 237 V N 2.724 122.780 119.914 0.237 0.000 2.370 237 V HA 0.210 4.250 4.120 -0.134 0.000 0.279 237 V C 0.282 176.479 176.094 0.171 0.000 1.029 237 V CA -0.787 61.634 62.300 0.203 0.000 0.870 237 V CB 1.221 33.196 31.823 0.253 0.000 0.984 237 V HN 0.708 nan 8.190 nan 0.000 0.451 238 E N 5.789 126.066 120.200 0.129 0.000 2.415 238 E HA 0.139 4.409 4.350 -0.134 0.000 0.262 238 E C -2.359 174.288 176.600 0.077 0.000 1.038 238 E CA -1.408 55.050 56.400 0.097 0.000 0.921 238 E CB 0.468 30.213 29.700 0.076 0.000 0.950 238 E HN 0.475 nan 8.360 nan 0.000 0.438 239 P HA -0.033 nan 4.420 nan 0.000 0.264 239 P C 0.446 177.751 177.300 0.008 0.000 1.193 239 P CA 0.927 64.044 63.100 0.029 0.000 0.763 239 P CB 0.537 32.250 31.700 0.022 0.000 0.810 240 G N 1.651 110.437 108.800 -0.023 0.000 2.179 240 G HA2 -0.232 3.648 3.960 -0.134 0.000 0.260 240 G HA3 -0.232 3.648 3.960 -0.134 0.000 0.260 240 G C 0.116 175.002 174.900 -0.024 0.000 0.977 240 G CA 0.155 45.235 45.100 -0.033 0.000 0.641 240 G HN 0.620 nan 8.290 nan 0.000 0.533 241 D N 0.223 120.620 120.400 -0.005 0.000 2.253 241 D HA 0.553 5.113 4.640 -0.134 0.000 0.249 241 D C 0.220 176.524 176.300 0.007 0.000 1.049 241 D CA -0.472 53.538 54.000 0.017 0.000 0.929 241 D CB 0.774 41.604 40.800 0.050 0.000 1.176 241 D HN 0.227 nan 8.370 nan 0.000 0.437 242 K N 3.280 123.696 120.400 0.026 0.000 2.185 242 K HA 0.439 4.679 4.320 -0.134 0.000 0.269 242 K C -0.870 175.783 176.600 0.088 0.000 0.987 242 K CA -0.729 55.585 56.287 0.044 0.000 0.865 242 K CB 0.956 33.483 32.500 0.044 0.000 1.090 242 K HN 0.532 nan 8.250 nan 0.000 0.450 243 I N 2.864 123.524 120.570 0.149 0.000 2.441 243 I HA 0.295 4.385 4.170 -0.134 0.000 0.295 243 I C -1.118 175.089 176.117 0.150 0.000 0.994 243 I CA -0.266 61.100 61.300 0.110 0.000 1.144 243 I CB 1.994 40.082 38.000 0.147 0.000 1.314 243 I HN 0.571 nan 8.210 nan 0.000 0.445 244 T N 7.219 121.760 114.554 -0.022 0.000 2.824 244 T HA 0.512 4.782 4.350 -0.134 0.000 0.282 244 T C -0.902 173.685 174.700 -0.187 0.000 0.993 244 T CA -0.153 61.983 62.100 0.060 0.000 0.967 244 T CB 0.739 69.692 68.868 0.141 0.000 0.960 244 T HN 0.241 nan 8.240 nan 0.000 0.441 245 F N 1.942 121.901 119.950 0.014 0.000 2.458 245 F HA 0.558 5.020 4.527 -0.108 0.000 0.336 245 F C 0.657 176.466 175.800 0.013 0.000 1.114 245 F CA -0.780 57.179 58.000 -0.069 0.000 0.987 245 F CB 1.583 40.518 39.000 -0.109 0.000 1.130 245 F HN 0.442 nan 8.300 nan 0.000 0.458 246 E N 2.263 122.573 120.200 0.183 0.000 2.275 246 E HA 0.815 5.085 4.350 -0.134 0.000 0.270 246 E C -1.721 174.868 176.600 -0.019 0.000 0.882 246 E CA -0.784 55.709 56.400 0.154 0.000 0.758 246 E CB 1.970 31.846 29.700 0.293 0.000 1.195 246 E HN 0.754 nan 8.360 nan 0.000 0.419 247 A N 1.802 124.533 122.820 -0.148 0.000 2.605 247 A HA 0.465 4.705 4.320 -0.134 0.000 0.294 247 A C -0.216 177.220 177.584 -0.246 0.000 1.062 247 A CA -0.421 51.410 52.037 -0.343 0.000 0.682 247 A CB 1.575 20.457 19.000 -0.197 0.000 1.278 247 A HN 0.596 nan 8.150 nan 0.000 0.410 248 T N -1.535 112.760 114.554 -0.432 0.000 3.129 248 T HA 0.586 4.856 4.350 -0.134 0.000 0.267 248 T C 0.675 175.017 174.700 -0.597 0.000 1.018 248 T CA 0.510 62.478 62.100 -0.220 0.000 0.903 248 T CB -0.056 68.731 68.868 -0.136 0.000 1.067 248 T HN 2.394 nan 8.240 nan 0.000 0.549 249 G N 0.959 109.281 108.800 -0.797 0.000 2.336 249 G HA2 0.355 4.235 3.960 -0.134 0.000 0.300 249 G HA3 0.355 4.235 3.960 -0.134 0.000 0.300 249 G C -0.754 173.558 174.900 -0.981 0.000 1.375 249 G CA -0.377 43.983 45.100 -1.232 0.000 0.885 249 G HN 0.071 nan 8.290 nan 0.000 0.599 250 N N -2.624 115.094 118.700 -1.637 0.000 2.778 250 N HA -0.185 4.475 4.740 -0.134 0.000 0.249 250 N C -0.069 175.187 175.510 -0.425 0.000 1.069 250 N CA 1.345 53.802 53.050 -0.989 0.000 0.831 250 N CB -0.995 37.114 38.487 -0.630 0.000 1.142 250 N HN 1.041 nan 8.380 nan 0.000 0.573 251 L N 0.447 121.479 121.223 -0.318 0.000 2.272 251 L HA 0.524 4.784 4.340 -0.134 0.000 0.289 251 L C -0.474 176.330 176.870 -0.111 0.000 1.032 251 L CA -0.878 53.857 54.840 -0.175 0.000 0.810 251 L CB 1.449 43.410 42.059 -0.164 0.000 1.205 251 L HN -0.046 nan 8.230 nan 0.000 0.422 252 V N 6.663 126.535 119.914 -0.070 0.000 2.322 252 V HA 0.233 4.273 4.120 -0.134 0.000 0.258 252 V C 0.364 176.465 176.094 0.013 0.000 1.074 252 V CA -0.565 61.724 62.300 -0.019 0.000 0.909 252 V CB 0.682 32.508 31.823 0.005 0.000 1.090 252 V HN 0.649 nan 8.190 nan 0.000 0.486 253 V N 4.337 124.174 119.914 -0.128 0.000 2.924 253 V HA 0.427 4.467 4.120 -0.134 0.000 0.305 253 V C -2.201 173.869 176.094 -0.040 0.000 1.073 253 V CA -2.069 60.093 62.300 -0.230 0.000 1.098 253 V CB 0.283 31.789 31.823 -0.529 0.000 1.000 253 V HN 0.591 nan 8.190 nan 0.000 0.484 254 P HA 0.245 nan 4.420 nan 0.000 0.268 254 P C -0.017 177.343 177.300 0.100 0.000 1.205 254 P CA -0.006 63.105 63.100 0.018 0.000 0.771 254 P CB 0.802 32.446 31.700 -0.093 0.000 0.858 255 R N 2.044 122.533 120.500 -0.018 0.000 2.191 255 R HA 0.161 4.421 4.340 -0.134 0.000 0.187 255 R C -0.169 175.825 176.300 -0.510 0.000 1.078 255 R CA 0.312 56.329 56.100 -0.139 0.000 1.139 255 R CB 0.240 30.512 30.300 -0.047 0.000 1.120 255 R HN 0.361 nan 8.270 nan 0.000 0.536 256 Y N 0.365 120.482 120.300 -0.305 0.000 2.360 256 Y HA 0.640 5.110 4.550 -0.134 0.000 0.337 256 Y C 0.149 175.573 175.900 -0.792 0.000 1.039 256 Y CA -0.610 57.144 58.100 -0.577 0.000 1.109 256 Y CB 2.086 40.234 38.460 -0.520 0.000 1.201 256 Y HN 0.227 nan 8.280 nan 0.000 0.458 257 A N 2.373 124.586 122.820 -1.012 0.000 2.414 257 A HA 0.927 5.167 4.320 -0.134 0.000 0.278 257 A C -1.909 175.038 177.584 -1.062 0.000 1.228 257 A CA -0.694 50.786 52.037 -0.928 0.000 0.857 257 A CB 1.010 19.527 19.000 -0.805 0.000 1.389 257 A HN 0.557 nan 8.150 nan 0.000 0.452 258 F N -0.474 119.461 119.950 -0.027 0.000 2.617 258 F HA 0.587 5.032 4.527 -0.137 0.000 0.325 258 F C 0.478 176.458 175.800 0.299 0.000 1.179 258 F CA -0.400 57.698 58.000 0.164 0.000 0.965 258 F CB 1.799 40.839 39.000 0.066 0.000 1.232 258 F HN 0.682 nan 8.300 nan 0.000 0.461 259 A N 6.087 129.216 122.820 0.515 0.000 2.366 259 A HA 0.877 5.117 4.320 -0.134 0.000 0.272 259 A C -0.234 177.481 177.584 0.218 0.000 1.135 259 A CA -0.276 51.942 52.037 0.302 0.000 0.804 259 A CB 0.401 19.471 19.000 0.117 0.000 1.064 259 A HN 0.870 nan 8.150 nan 0.000 0.499 260 M N 0.744 120.436 119.600 0.155 0.000 2.644 260 M HA 0.799 5.199 4.480 -0.134 0.000 0.273 260 M C -1.161 175.162 176.300 0.038 0.000 1.253 260 M CA -0.559 54.791 55.300 0.082 0.000 0.852 260 M CB 1.993 34.639 32.600 0.077 0.000 1.708 260 M HN 0.514 nan 8.290 nan 0.000 0.471 261 E N 0.737 120.925 120.200 -0.020 0.000 2.290 261 E HA 0.540 4.810 4.350 -0.134 0.000 0.274 261 E C -1.441 175.114 176.600 -0.075 0.000 0.889 261 E CA -0.657 55.726 56.400 -0.028 0.000 0.760 261 E CB 2.870 32.554 29.700 -0.028 0.000 1.206 261 E HN 0.663 nan 8.360 nan 0.000 0.419 262 R N 0.000 120.470 120.500 -0.050 0.000 2.786 262 R HA 0.000 4.260 4.340 -0.134 0.000 0.208 262 R CA 0.000 56.058 56.100 -0.069 0.000 0.921 262 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535