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 1vsh_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SXFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.902 174.900 0.004 0.000 0.946 54 G CA 0.000 45.102 45.100 0.004 0.000 0.502 55 L N 1.886 123.111 121.223 0.005 0.000 2.968 55 L HA 0.422 4.763 4.340 0.001 0.000 0.235 55 L C 1.459 178.334 176.870 0.007 0.000 1.323 55 L CA -0.143 54.700 54.840 0.005 0.000 1.159 55 L CB 0.259 42.320 42.059 0.004 0.000 1.523 55 L HN 0.237 nan 8.230 nan 0.000 0.468 56 G N 0.040 108.845 108.800 0.009 0.000 2.572 56 G HA2 0.457 4.417 3.960 0.001 0.000 0.261 56 G HA3 0.457 4.417 3.960 0.001 0.000 0.261 56 G C -2.045 172.865 174.900 0.015 0.000 1.197 56 G CA -0.853 44.255 45.100 0.013 0.000 0.870 56 G HN 0.103 nan 8.290 nan 0.000 0.548 57 P HA 0.034 nan 4.420 nan 0.000 0.268 57 P C -0.097 177.217 177.300 0.023 0.000 1.189 57 P CA 0.058 63.173 63.100 0.025 0.000 0.771 57 P CB 0.427 32.148 31.700 0.036 0.000 0.822 58 L N 2.017 123.253 121.223 0.021 0.000 2.349 58 L HA 0.117 4.457 4.340 0.001 0.000 0.275 58 L C 0.677 177.562 176.870 0.025 0.000 1.115 58 L CA -0.369 54.478 54.840 0.011 0.000 0.820 58 L CB 0.393 42.453 42.059 0.002 0.000 1.135 58 L HN 0.357 nan 8.230 nan 0.000 0.445 59 Q N 4.449 124.250 119.800 0.001 0.000 3.027 59 Q HA 0.425 4.765 4.340 0.001 0.000 0.260 59 Q C -0.892 175.068 176.000 -0.066 0.000 1.379 59 Q CA 0.528 56.330 55.803 -0.003 0.000 1.038 59 Q CB -0.201 28.509 28.738 -0.046 0.000 1.578 59 Q HN 0.428 nan 8.270 nan 0.000 0.571 60 I N 0.984 121.574 120.570 0.033 0.000 2.465 60 I HA 0.483 4.653 4.170 0.001 0.000 0.291 60 I C -0.791 175.473 176.117 0.244 0.000 1.014 60 I CA -0.955 60.365 61.300 0.034 0.000 1.093 60 I CB 1.355 39.372 38.000 0.029 0.000 1.267 60 I HN 0.305 nan 8.210 nan 0.000 0.431 61 W N 4.053 125.345 121.300 -0.012 0.000 2.639 61 W HA 0.549 5.210 4.660 0.000 0.000 0.347 61 W C -0.373 176.159 176.519 0.022 0.000 1.067 61 W CA -0.930 56.424 57.345 0.015 0.000 1.218 61 W CB 0.973 30.447 29.460 0.023 0.000 1.393 61 W HN 0.337 nan 8.180 nan 0.000 0.557 62 Q N 0.883 120.835 119.800 0.253 0.000 2.333 62 Q HA 0.596 4.936 4.340 0.001 0.000 0.267 62 Q C -0.634 175.455 176.000 0.149 0.000 1.012 62 Q CA -0.272 55.622 55.803 0.151 0.000 0.824 62 Q CB 2.502 31.292 28.738 0.086 0.000 1.290 62 Q HN 0.224 nan 8.270 nan 0.000 0.449 63 T N 1.553 116.179 114.554 0.119 0.000 2.900 63 T HA 0.550 4.901 4.350 0.001 0.000 0.295 63 T C -1.318 173.356 174.700 -0.043 0.000 1.044 63 T CA -0.617 61.538 62.100 0.091 0.000 0.995 63 T CB 1.654 70.712 68.868 0.317 0.000 1.072 63 T HN 0.523 nan 8.240 nan 0.000 0.473 64 D N -0.128 120.247 120.400 -0.042 0.000 2.622 64 D HA 0.554 5.195 4.640 0.001 0.000 0.255 64 D C -1.774 174.506 176.300 -0.034 0.000 1.246 64 D CA -0.499 53.563 54.000 0.104 0.000 0.795 64 D CB 1.332 42.193 40.800 0.101 0.000 1.369 64 D HN 0.304 nan 8.370 nan 0.000 0.425 65 F N 0.383 120.410 119.950 0.128 0.000 2.480 65 F HA 0.596 5.123 4.527 0.001 0.000 0.329 65 F C 0.451 176.401 175.800 0.251 0.000 1.091 65 F CA -0.339 57.723 58.000 0.104 0.000 0.972 65 F CB 2.448 41.409 39.000 -0.065 0.000 1.150 65 F HN 0.022 nan 8.300 nan 0.000 0.467 66 T N 4.296 119.129 114.554 0.466 0.000 2.916 66 T HA 0.519 4.870 4.350 0.001 0.000 0.298 66 T C -1.661 173.149 174.700 0.184 0.000 1.031 66 T CA -0.569 61.719 62.100 0.314 0.000 0.993 66 T CB 0.938 69.887 68.868 0.134 0.000 1.045 66 T HN 0.436 nan 8.240 nan 0.000 0.454 67 L N 3.971 125.116 121.223 -0.129 0.000 2.305 67 L HA 0.743 5.083 4.340 0.001 0.000 0.281 67 L C -0.333 176.363 176.870 -0.289 0.000 1.085 67 L CA -0.035 54.467 54.840 -0.564 0.000 0.813 67 L CB 1.089 42.619 42.059 -0.881 0.000 1.157 67 L HN 0.690 nan 8.230 nan 0.000 0.436 68 E N 6.404 126.443 120.200 -0.269 0.000 2.460 68 E HA 0.440 4.790 4.350 0.001 0.000 0.249 68 E C -2.313 174.191 176.600 -0.160 0.000 0.962 68 E CA -2.214 54.093 56.400 -0.156 0.000 0.787 68 E CB 1.340 30.990 29.700 -0.084 0.000 1.341 68 E HN 0.354 nan 8.360 nan 0.000 0.407 69 P HA -0.121 nan 4.420 nan 0.000 0.221 69 P C 0.737 177.981 177.300 -0.094 0.000 1.145 69 P CA 0.894 63.915 63.100 -0.131 0.000 0.795 69 P CB 0.250 31.882 31.700 -0.112 0.000 0.775 70 R N -1.235 119.219 120.500 -0.075 0.000 2.237 70 R HA 0.086 4.427 4.340 0.001 0.000 0.219 70 R C 1.513 177.771 176.300 -0.071 0.000 1.080 70 R CA 0.811 56.876 56.100 -0.059 0.000 0.995 70 R CB -0.313 29.966 30.300 -0.034 0.000 0.875 70 R HN 0.201 nan 8.270 nan 0.000 0.462 71 M N 0.082 119.637 119.600 -0.075 0.000 2.419 71 M HA 0.217 4.698 4.480 0.001 0.000 0.252 71 M C 0.180 176.437 176.300 -0.072 0.000 1.143 71 M CA -0.206 55.051 55.300 -0.071 0.000 0.985 71 M CB 0.296 32.864 32.600 -0.054 0.000 1.489 71 M HN -0.063 nan 8.290 nan 0.000 0.484 72 A N 2.402 125.174 122.820 -0.081 0.000 2.498 72 A HA 0.261 4.581 4.320 0.001 0.000 0.239 72 A C -1.157 176.392 177.584 -0.059 0.000 1.068 72 A CA -0.711 51.283 52.037 -0.071 0.000 0.766 72 A CB -0.250 18.705 19.000 -0.075 0.000 1.003 72 A HN 0.203 nan 8.150 nan 0.000 0.497 73 P HA -0.019 nan 4.420 nan 0.000 0.231 73 P C 0.259 177.554 177.300 -0.007 0.000 1.168 73 P CA 0.756 63.840 63.100 -0.027 0.000 0.779 73 P CB 0.172 31.864 31.700 -0.013 0.000 0.844 74 R N 0.686 121.184 120.500 -0.004 0.000 3.956 74 R HA 0.188 4.528 4.340 0.001 0.000 0.237 74 R C 1.251 177.566 176.300 0.026 0.000 1.552 74 R CA -0.003 56.118 56.100 0.035 0.000 1.529 74 R CB -0.336 29.972 30.300 0.015 0.000 1.376 74 R HN 0.158 nan 8.270 nan 0.000 0.733 75 S N -0.926 114.765 115.700 -0.015 0.000 2.562 75 S HA 0.010 4.480 4.470 0.001 0.000 0.221 75 S C 0.209 174.723 174.600 -0.143 0.000 0.975 75 S CA -0.455 57.676 58.200 -0.116 0.000 0.918 75 S CB 0.089 63.158 63.200 -0.219 0.000 0.772 75 S HN 0.425 nan 8.310 nan 0.000 0.531 76 W N 2.050 123.397 121.300 0.079 0.000 2.358 76 W HA 0.551 5.211 4.660 0.000 0.000 0.307 76 W C -0.514 176.138 176.519 0.221 0.000 1.203 76 W CA -0.993 56.447 57.345 0.158 0.000 1.279 76 W CB 0.664 30.225 29.460 0.168 0.000 1.264 76 W HN 0.098 nan 8.180 nan 0.000 0.474 77 L N 4.578 126.038 121.223 0.396 0.000 2.282 77 L HA 0.649 4.989 4.340 0.001 0.000 0.288 77 L C 0.413 177.311 176.870 0.047 0.000 1.033 77 L CA -1.004 53.957 54.840 0.200 0.000 0.807 77 L CB 0.945 43.047 42.059 0.072 0.000 1.209 77 L HN 0.414 nan 8.230 nan 0.000 0.423 78 A N 4.141 126.844 122.820 -0.195 0.000 2.274 78 A HA 0.725 5.046 4.320 0.001 0.000 0.309 78 A C -0.476 176.692 177.584 -0.692 0.000 1.226 78 A CA -0.427 51.029 52.037 -0.969 0.000 0.853 78 A CB 0.962 19.106 19.000 -1.426 0.000 1.146 78 A HN 0.446 nan 8.150 nan 0.000 0.518 79 V N 2.451 122.033 119.914 -0.553 0.000 2.588 79 V HA 0.598 4.718 4.120 0.001 0.000 0.304 79 V C -0.002 176.019 176.094 -0.122 0.000 1.042 79 V CA -0.348 61.828 62.300 -0.207 0.000 0.877 79 V CB 2.002 33.764 31.823 -0.102 0.000 0.996 79 V HN 0.916 nan 8.190 nan 0.000 0.425 80 T N 3.836 118.411 114.554 0.036 0.000 2.824 80 T HA 0.604 4.954 4.350 0.001 0.000 0.282 80 T C -0.642 174.000 174.700 -0.096 0.000 0.993 80 T CA -0.382 61.736 62.100 0.030 0.000 0.967 80 T CB 1.797 70.695 68.868 0.052 0.000 0.960 80 T HN 0.353 nan 8.240 nan 0.000 0.441 81 V N 3.465 123.334 119.914 -0.074 0.000 2.384 81 V HA 0.319 4.440 4.120 0.001 0.000 0.287 81 V C 0.013 176.060 176.094 -0.079 0.000 1.020 81 V CA -0.954 61.305 62.300 -0.069 0.000 0.850 81 V CB 1.667 33.486 31.823 -0.005 0.000 0.987 81 V HN 0.827 nan 8.190 nan 0.000 0.436 82 D N 3.746 124.078 120.400 -0.114 0.000 2.338 82 D HA 0.027 4.667 4.640 0.001 0.000 0.255 82 D C 1.477 177.848 176.300 0.119 0.000 1.237 82 D CA 0.296 54.321 54.000 0.042 0.000 0.883 82 D CB 1.811 42.639 40.800 0.045 0.000 1.087 82 D HN 0.750 nan 8.370 nan 0.000 0.485 83 T N 1.298 115.948 114.554 0.159 0.000 3.007 83 T HA -0.051 4.299 4.350 0.001 0.000 0.270 83 T C 1.708 176.464 174.700 0.092 0.000 1.107 83 T CA 0.823 62.985 62.100 0.103 0.000 1.118 83 T CB 0.012 68.936 68.868 0.094 0.000 0.889 83 T HN 0.315 nan 8.240 nan 0.000 0.506 84 A N 1.695 124.585 122.820 0.117 0.000 2.014 84 A HA 0.145 4.466 4.320 0.001 0.000 0.218 84 A C 2.471 180.105 177.584 0.083 0.000 1.163 84 A CA 1.410 53.502 52.037 0.093 0.000 0.652 84 A CB -0.364 18.698 19.000 0.103 0.000 0.808 84 A HN 0.734 nan 8.150 nan 0.000 0.449 85 S N -4.272 111.484 115.700 0.092 0.000 2.649 85 S HA 0.309 4.780 4.470 0.001 0.000 0.246 85 S C 0.681 175.332 174.600 0.085 0.000 1.057 85 S CA 0.818 59.073 58.200 0.092 0.000 1.051 85 S CB 0.337 63.609 63.200 0.120 0.000 1.018 85 S HN 0.639 nan 8.310 nan 0.000 0.569 86 S N 0.594 116.334 115.700 0.067 0.000 3.228 86 S HA -0.149 4.321 4.470 0.001 0.000 0.282 86 S C 0.564 175.183 174.600 0.031 0.000 1.286 86 S CA 0.481 58.704 58.200 0.039 0.000 1.066 86 S CB -2.032 61.182 63.200 0.023 0.000 1.277 86 S HN 1.371 nan 8.310 nan 0.000 0.661 87 A N 0.219 123.089 122.820 0.084 0.000 2.483 87 A HA 0.582 4.902 4.320 0.001 0.000 0.238 87 A C 0.176 177.766 177.584 0.010 0.000 1.070 87 A CA 0.424 52.535 52.037 0.123 0.000 0.770 87 A CB 0.175 19.406 19.000 0.385 0.000 1.008 87 A HN 0.515 nan 8.150 nan 0.000 0.497 88 I N 1.148 121.702 120.570 -0.026 0.000 2.569 88 I HA 0.452 4.622 4.170 0.001 0.000 0.296 88 I C -0.757 175.337 176.117 -0.037 0.000 1.028 88 I CA -0.638 60.628 61.300 -0.056 0.000 1.082 88 I CB 2.307 40.266 38.000 -0.069 0.000 1.264 88 I HN 0.317 nan 8.210 nan 0.000 0.429 89 V N 6.225 126.107 119.914 -0.053 0.000 2.588 89 V HA 0.590 4.711 4.120 0.001 0.000 0.304 89 V C -0.473 175.660 176.094 0.066 0.000 1.042 89 V CA -0.625 61.661 62.300 -0.023 0.000 0.877 89 V CB 2.123 33.868 31.823 -0.130 0.000 0.996 89 V HN 0.455 nan 8.190 nan 0.000 0.425 90 V N 2.248 122.202 119.914 0.067 0.000 2.823 90 V HA 0.950 5.070 4.120 0.001 0.000 0.312 90 V C -0.138 176.020 176.094 0.107 0.000 1.072 90 V CA -0.616 61.742 62.300 0.096 0.000 0.937 90 V CB 2.057 33.897 31.823 0.028 0.000 1.013 90 V HN 0.961 nan 8.190 nan 0.000 0.430 91 T N 0.240 114.880 114.554 0.142 0.000 2.883 91 T HA 0.685 5.036 4.350 0.001 0.000 0.301 91 T C -1.012 173.664 174.700 -0.040 0.000 1.158 91 T CA -0.820 61.323 62.100 0.072 0.000 1.007 91 T CB 2.183 71.178 68.868 0.212 0.000 1.186 91 T HN 0.675 nan 8.240 nan 0.000 0.499 92 Q N 0.637 120.291 119.800 -0.243 0.000 2.266 92 Q HA 0.529 4.870 4.340 0.001 0.000 0.261 92 Q C -0.813 174.868 176.000 -0.532 0.000 0.985 92 Q CA -1.001 54.687 55.803 -0.192 0.000 0.873 92 Q CB 1.470 30.140 28.738 -0.113 0.000 1.306 92 Q HN 0.665 nan 8.270 nan 0.000 0.447 93 H N -0.449 118.727 119.070 0.177 0.000 2.961 93 H HA 0.191 4.747 4.556 0.000 0.000 0.371 93 H C 0.320 175.760 175.328 0.186 0.000 1.190 93 H CA -0.411 55.742 56.048 0.175 0.000 1.138 93 H CB 2.097 31.993 29.762 0.224 0.000 1.816 93 H HN 0.928 nan 8.280 nan 0.000 0.551 94 G N 0.433 109.367 108.800 0.223 0.000 2.551 94 G HA2 -0.047 3.914 3.960 0.001 0.000 0.216 94 G HA3 -0.047 3.914 3.960 0.001 0.000 0.216 94 G C 0.706 175.736 174.900 0.217 0.000 1.137 94 G CA 0.462 45.666 45.100 0.174 0.000 0.798 94 G HN 0.238 nan 8.290 nan 0.000 0.536 95 R N -0.533 120.051 120.500 0.141 0.000 2.710 95 R HA 0.354 4.694 4.340 0.001 0.000 0.270 95 R C -1.396 174.673 176.300 -0.385 0.000 1.021 95 R CA -0.654 55.432 56.100 -0.023 0.000 0.889 95 R CB 1.567 31.833 30.300 -0.057 0.000 1.243 95 R HN 0.040 nan 8.270 nan 0.000 0.464 96 V N 0.796 120.215 119.914 -0.825 0.000 2.334 96 V HA 0.626 4.746 4.120 0.001 0.000 0.267 96 V C 0.462 176.059 176.094 -0.829 0.000 1.040 96 V CA -0.499 61.044 62.300 -1.261 0.000 0.866 96 V CB 0.395 31.111 31.823 -1.844 0.000 1.019 96 V HN 0.853 nan 8.190 nan 0.000 0.468 97 T N 0.642 114.784 114.554 -0.687 0.000 2.831 97 T HA 0.435 4.785 4.350 0.001 0.000 0.287 97 T C 0.950 175.353 174.700 -0.495 0.000 1.070 97 T CA -0.001 61.809 62.100 -0.484 0.000 1.010 97 T CB 1.602 70.270 68.868 -0.334 0.000 1.264 97 T HN 0.281 nan 8.240 nan 0.000 0.532 98 S N -0.222 115.260 115.700 -0.363 0.000 2.382 98 S HA -0.077 4.394 4.470 0.001 0.000 0.228 98 S C 2.116 176.505 174.600 -0.353 0.000 1.027 98 S CA 1.064 59.075 58.200 -0.315 0.000 0.991 98 S CB -0.546 62.543 63.200 -0.185 0.000 0.823 98 S HN 0.541 nan 8.310 nan 0.000 0.469 99 V N 1.906 121.607 119.914 -0.355 0.000 2.427 99 V HA -0.156 3.964 4.120 0.001 0.000 0.248 99 V C 2.590 178.314 176.094 -0.617 0.000 1.051 99 V CA 1.542 63.559 62.300 -0.471 0.000 1.048 99 V CB -1.155 30.435 31.823 -0.390 0.000 0.666 99 V HN 0.527 nan 8.190 nan 0.000 0.456 100 A N 0.140 122.669 122.820 -0.486 0.000 1.933 100 A HA -0.116 4.204 4.320 0.001 0.000 0.218 100 A C 2.426 179.709 177.584 -0.502 0.000 1.175 100 A CA 2.044 53.791 52.037 -0.483 0.000 0.628 100 A CB -0.701 18.019 19.000 -0.468 0.000 0.814 100 A HN 0.559 nan 8.150 nan 0.000 0.444 101 A N -0.602 121.945 122.820 -0.454 0.000 1.898 101 A HA -0.191 4.129 4.320 0.001 0.000 0.216 101 A C 2.110 179.214 177.584 -0.801 0.000 1.181 101 A CA 1.627 53.288 52.037 -0.628 0.000 0.620 101 A CB -0.537 18.082 19.000 -0.635 0.000 0.819 101 A HN 0.660 nan 8.150 nan 0.000 0.442 102 Q N -1.083 118.308 119.800 -0.682 0.000 2.119 102 Q HA -0.163 4.177 4.340 0.001 0.000 0.201 102 Q C 1.901 177.638 176.000 -0.439 0.000 0.972 102 Q CA 1.578 56.813 55.803 -0.947 0.000 0.847 102 Q CB -0.351 27.709 28.738 -1.130 0.000 0.903 102 Q HN 0.876 nan 8.270 nan 0.000 0.433 103 H N -1.082 117.834 119.070 -0.257 0.000 2.321 103 H HA -0.160 4.396 4.556 0.001 0.000 0.300 103 H C 2.140 177.487 175.328 0.031 0.000 1.087 103 H CA 1.180 57.219 56.048 -0.016 0.000 1.319 103 H CB 0.020 29.842 29.762 0.099 0.000 1.379 103 H HN 0.335 nan 8.280 nan 0.000 0.501 104 H N 0.119 119.173 119.070 -0.026 0.000 2.290 104 H HA -0.201 4.355 4.556 0.001 0.000 0.298 104 H C 1.831 177.154 175.328 -0.009 0.000 1.087 104 H CA 1.894 57.904 56.048 -0.063 0.000 1.291 104 H CB -0.290 29.230 29.762 -0.404 0.000 1.369 104 H HN 0.376 nan 8.280 nan 0.000 0.492 105 W N 0.519 121.760 121.300 -0.098 0.000 2.425 105 W HA 0.068 4.728 4.660 0.000 0.000 0.277 105 W C 2.689 179.236 176.519 0.046 0.000 1.231 105 W CA 1.108 58.427 57.345 -0.043 0.000 1.248 105 W CB -1.075 28.428 29.460 0.070 0.000 1.117 105 W HN 0.426 nan 8.180 nan 0.000 0.568 106 A N 0.356 123.369 122.820 0.321 0.000 1.902 106 A HA -0.189 4.131 4.320 0.001 0.000 0.217 106 A C 2.049 179.726 177.584 0.155 0.000 1.181 106 A CA 2.519 54.750 52.037 0.323 0.000 0.623 106 A CB -1.108 18.145 19.000 0.423 0.000 0.818 106 A HN 0.191 nan 8.150 nan 0.000 0.443 107 T N 0.259 114.862 114.554 0.082 0.000 2.708 107 T HA -0.013 4.337 4.350 0.001 0.000 0.266 107 T C 2.243 176.926 174.700 -0.028 0.000 1.037 107 T CA 1.596 63.706 62.100 0.017 0.000 1.146 107 T CB -0.474 68.381 68.868 -0.022 0.000 0.865 107 T HN 0.602 nan 8.240 nan 0.000 0.435 108 A N 1.081 123.831 122.820 -0.117 0.000 1.940 108 A HA -0.040 4.280 4.320 0.001 0.000 0.219 108 A C 2.283 179.911 177.584 0.074 0.000 1.176 108 A CA 1.241 53.178 52.037 -0.167 0.000 0.631 108 A CB -0.809 17.961 19.000 -0.382 0.000 0.814 108 A HN 0.535 nan 8.150 nan 0.000 0.446 109 I N -0.382 120.319 120.570 0.217 0.000 2.226 109 I HA -0.271 3.900 4.170 0.001 0.000 0.245 109 I C 2.908 179.088 176.117 0.105 0.000 1.100 109 I CA 1.027 62.437 61.300 0.183 0.000 1.374 109 I CB -0.285 37.617 38.000 -0.163 0.000 1.057 109 I HN 0.364 nan 8.210 nan 0.000 0.413 110 A N 0.015 122.882 122.820 0.079 0.000 2.015 110 A HA -0.102 4.219 4.320 0.001 0.000 0.219 110 A C 2.358 179.974 177.584 0.054 0.000 1.163 110 A CA 1.431 53.514 52.037 0.077 0.000 0.646 110 A CB -0.565 18.480 19.000 0.075 0.000 0.806 110 A HN 0.267 nan 8.150 nan 0.000 0.448 111 V N -0.846 119.090 119.914 0.037 0.000 2.500 111 V HA -0.000 4.120 4.120 0.001 0.000 0.243 111 V C 2.050 178.146 176.094 0.002 0.000 1.039 111 V CA 1.454 63.758 62.300 0.006 0.000 1.053 111 V CB -0.230 31.587 31.823 -0.011 0.000 0.695 111 V HN 0.537 nan 8.190 nan 0.000 0.463 112 L N -0.646 120.612 121.223 0.058 0.000 2.664 112 L HA 0.561 4.902 4.340 0.001 0.000 0.233 112 L C 1.041 178.033 176.870 0.204 0.000 1.113 112 L CA 0.593 55.502 54.840 0.115 0.000 0.896 112 L CB 0.112 42.251 42.059 0.134 0.000 1.163 112 L HN 0.488 nan 8.230 nan 0.000 0.497 113 G N 1.202 110.115 108.800 0.189 0.000 2.710 113 G HA2 -0.229 3.731 3.960 0.001 0.000 0.668 113 G HA3 -0.229 3.731 3.960 0.001 0.000 0.668 113 G C -0.610 174.376 174.900 0.143 0.000 1.320 113 G CA -0.718 44.464 45.100 0.136 0.000 0.860 113 G HN 0.176 nan 8.290 nan 0.000 0.538 114 R N 1.219 121.729 120.500 0.017 0.000 2.298 114 R HA 0.499 4.840 4.340 0.001 0.000 0.310 114 R C -1.458 174.661 176.300 -0.301 0.000 1.068 114 R CA -0.987 55.020 56.100 -0.153 0.000 0.957 114 R CB 0.640 30.925 30.300 -0.025 0.000 1.003 114 R HN 0.535 nan 8.270 nan 0.000 0.454 115 P HA 0.189 nan 4.420 nan 0.000 0.279 115 P C -0.572 176.450 177.300 -0.464 0.000 1.276 115 P CA -0.517 62.135 63.100 -0.746 0.000 0.801 115 P CB 1.063 31.721 31.700 -1.735 0.000 1.127 116 K N -0.799 119.402 120.400 -0.331 0.000 2.211 116 K HA 0.340 4.660 4.320 0.001 0.000 0.201 116 K C 0.838 177.304 176.600 -0.224 0.000 1.052 116 K CA 0.607 56.767 56.287 -0.212 0.000 0.973 116 K CB -0.102 32.318 32.500 -0.133 0.000 0.766 116 K HN 0.649 nan 8.250 nan 0.000 0.466 117 A N 0.501 123.153 122.820 -0.280 0.000 2.612 117 A HA 0.705 5.026 4.320 0.001 0.000 0.293 117 A C -1.370 176.069 177.584 -0.241 0.000 1.075 117 A CA -0.706 51.198 52.037 -0.221 0.000 0.680 117 A CB 1.216 20.143 19.000 -0.121 0.000 1.279 117 A HN 0.044 nan 8.150 nan 0.000 0.411 118 I N 0.536 121.009 120.570 -0.161 0.000 2.545 118 I HA 0.451 4.622 4.170 0.001 0.000 0.292 118 I C -0.321 175.833 176.117 0.062 0.000 1.040 118 I CA -0.593 60.680 61.300 -0.046 0.000 1.068 118 I CB 2.424 40.297 38.000 -0.211 0.000 1.251 118 I HN 0.666 nan 8.210 nan 0.000 0.424 119 K N 3.917 124.361 120.400 0.073 0.000 2.274 119 K HA 0.620 4.940 4.320 0.001 0.000 0.262 119 K C -0.570 176.043 176.600 0.020 0.000 0.961 119 K CA -0.340 55.952 56.287 0.009 0.000 0.833 119 K CB 1.576 34.075 32.500 -0.001 0.000 1.102 119 K HN 0.784 nan 8.250 nan 0.000 0.436 120 T N -0.404 114.143 114.554 -0.013 0.000 2.864 120 T HA 0.420 4.770 4.350 0.001 0.000 0.289 120 T C -0.352 174.348 174.700 -0.000 0.000 1.082 120 T CA -0.970 61.068 62.100 -0.102 0.000 1.009 120 T CB 1.209 69.792 68.868 -0.474 0.000 1.234 120 T HN 0.558 nan 8.240 nan 0.000 0.526 121 D N 0.188 120.632 120.400 0.072 0.000 2.440 121 D HA 0.241 4.881 4.640 0.001 0.000 0.269 121 D C 0.137 176.581 176.300 0.240 0.000 1.249 121 D CA -0.821 53.267 54.000 0.146 0.000 1.055 121 D CB -0.074 40.828 40.800 0.170 0.000 1.104 121 D HN 0.565 nan 8.370 nan 0.000 0.561 122 N N -1.584 117.235 118.700 0.198 0.000 2.322 122 N HA 0.259 5.000 4.740 0.001 0.000 0.216 122 N C 0.198 175.827 175.510 0.199 0.000 1.144 122 N CA -0.178 52.991 53.050 0.200 0.000 0.830 122 N CB 0.476 39.032 38.487 0.116 0.000 1.034 122 N HN 0.530 nan 8.380 nan 0.000 0.484 123 G N 0.511 109.475 108.800 0.272 0.000 2.321 123 G HA2 0.072 4.032 3.960 0.001 0.000 0.237 123 G HA3 0.072 4.032 3.960 0.001 0.000 0.237 123 G C 0.661 175.562 174.900 0.001 0.000 1.282 123 G CA -0.278 44.872 45.100 0.084 0.000 0.886 123 G HN 0.313 nan 8.290 nan 0.000 0.528 127 T N -2.079 112.615 114.554 0.233 0.000 3.044 127 T HA 0.294 4.644 4.350 0.001 0.000 0.260 127 T C 0.832 175.600 174.700 0.113 0.000 1.019 127 T CA 0.538 62.758 62.100 0.201 0.000 0.921 127 T CB -0.162 68.823 68.868 0.195 0.000 1.053 127 T HN 0.100 nan 8.240 nan 0.000 0.533 128 S N 1.260 116.998 115.700 0.063 0.000 2.606 128 S HA 0.346 4.816 4.470 0.001 0.000 0.257 128 S C 1.275 175.916 174.600 0.069 0.000 1.327 128 S CA -0.826 57.398 58.200 0.039 0.000 0.984 128 S CB 0.901 64.097 63.200 -0.007 0.000 0.941 128 S HN 0.013 nan 8.310 nan 0.000 0.576 129 K N 0.639 121.074 120.400 0.057 0.000 2.097 129 K HA -0.069 4.251 4.320 0.001 0.000 0.206 129 K C 2.537 179.192 176.600 0.091 0.000 1.049 129 K CA 1.446 57.775 56.287 0.069 0.000 0.933 129 K CB -0.978 31.552 32.500 0.051 0.000 0.717 129 K HN 0.694 nan 8.250 nan 0.000 0.442 130 S N 0.191 115.938 115.700 0.078 0.000 2.359 130 S HA -0.144 4.326 4.470 0.001 0.000 0.224 130 S C 1.937 176.641 174.600 0.173 0.000 1.035 130 S CA 2.137 60.400 58.200 0.104 0.000 1.018 130 S CB -0.231 62.999 63.200 0.051 0.000 0.876 130 S HN 0.326 nan 8.310 nan 0.000 0.448 131 T N 2.021 116.666 114.554 0.151 0.000 2.777 131 T HA 0.023 4.373 4.350 0.001 0.000 0.266 131 T C 1.989 176.853 174.700 0.273 0.000 1.040 131 T CA 1.090 63.329 62.100 0.232 0.000 1.141 131 T CB -0.233 68.756 68.868 0.202 0.000 0.868 131 T HN 0.411 nan 8.240 nan 0.000 0.444 132 R N 0.721 121.334 120.500 0.188 0.000 2.091 132 R HA -0.113 4.227 4.340 0.001 0.000 0.238 132 R C 2.528 178.933 176.300 0.175 0.000 1.136 132 R CA 1.472 57.670 56.100 0.164 0.000 0.959 132 R CB -0.222 30.156 30.300 0.131 0.000 0.856 132 R HN 0.299 nan 8.270 nan 0.000 0.437 133 E N 0.074 120.383 120.200 0.181 0.000 2.106 133 E HA -0.196 4.155 4.350 0.001 0.000 0.192 133 E C 1.568 178.300 176.600 0.221 0.000 0.984 133 E CA 1.075 57.573 56.400 0.163 0.000 0.806 133 E CB -0.285 29.495 29.700 0.132 0.000 0.750 133 E HN 0.360 nan 8.360 nan 0.000 0.458 134 W N 0.471 121.855 121.300 0.139 0.000 2.358 134 W HA -0.103 4.558 4.660 0.000 0.000 0.303 134 W C 1.756 178.429 176.519 0.257 0.000 1.208 134 W CA 1.680 59.155 57.345 0.217 0.000 1.274 134 W CB -0.207 29.407 29.460 0.258 0.000 1.138 134 W HN 0.103 nan 8.180 nan 0.000 0.515 135 L N 0.049 121.550 121.223 0.464 0.000 2.093 135 L HA -0.157 4.183 4.340 0.001 0.000 0.208 135 L C 2.663 179.590 176.870 0.094 0.000 1.085 135 L CA 1.268 56.253 54.840 0.241 0.000 0.755 135 L CB -1.211 40.926 42.059 0.130 0.000 0.904 135 L HN 0.070 nan 8.230 nan 0.000 0.435 136 A N 0.108 122.979 122.820 0.084 0.000 1.898 136 A HA -0.226 4.095 4.320 0.001 0.000 0.216 136 A C 2.422 179.988 177.584 -0.031 0.000 1.181 136 A CA 1.529 53.582 52.037 0.026 0.000 0.620 136 A CB -0.560 18.460 19.000 0.034 0.000 0.819 136 A HN 0.355 nan 8.150 nan 0.000 0.442 137 R N -1.710 118.747 120.500 -0.072 0.000 2.127 137 R HA -0.204 4.136 4.340 0.001 0.000 0.238 137 R C 1.618 177.739 176.300 -0.299 0.000 1.134 137 R CA 1.869 57.848 56.100 -0.202 0.000 0.975 137 R CB -0.324 29.801 30.300 -0.291 0.000 0.865 137 R HN 0.661 nan 8.270 nan 0.000 0.447 138 W N -0.320 120.783 121.300 -0.328 0.000 2.905 138 W HA 0.251 4.912 4.660 0.000 0.000 0.251 138 W C 1.189 177.579 176.519 -0.216 0.000 1.305 138 W CA 0.942 58.093 57.345 -0.323 0.000 1.465 138 W CB 0.387 29.577 29.460 -0.450 0.000 1.122 138 W HN 0.435 nan 8.180 nan 0.000 0.659 139 G N 0.864 109.670 108.800 0.009 0.000 2.147 139 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 139 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 139 G C -0.116 174.766 174.900 -0.030 0.000 1.005 139 G CA -0.238 44.851 45.100 -0.018 0.000 0.713 139 G HN 0.176 nan 8.290 nan 0.000 0.515 140 I N 1.252 121.801 120.570 -0.036 0.000 2.331 140 I HA 0.602 4.773 4.170 0.001 0.000 0.292 140 I C 0.909 176.971 176.117 -0.091 0.000 0.998 140 I CA -0.388 60.839 61.300 -0.121 0.000 1.267 140 I CB 1.667 39.527 38.000 -0.233 0.000 1.386 140 I HN 0.291 nan 8.210 nan 0.000 0.476 141 A N 6.454 129.218 122.820 -0.093 0.000 2.322 141 A HA 0.376 4.696 4.320 0.001 0.000 0.269 141 A C -0.575 177.002 177.584 -0.013 0.000 1.094 141 A CA -0.078 51.935 52.037 -0.041 0.000 0.807 141 A CB 0.345 19.316 19.000 -0.049 0.000 1.047 141 A HN 0.854 nan 8.150 nan 0.000 0.487 142 H N 0.155 119.175 119.070 -0.082 0.000 2.806 142 H HA 0.619 5.176 4.556 0.000 0.000 0.367 142 H C -1.443 173.866 175.328 -0.031 0.000 1.136 142 H CA -0.038 55.965 56.048 -0.074 0.000 1.178 142 H CB 2.052 31.790 29.762 -0.040 0.000 1.718 142 H HN 0.739 nan 8.280 nan 0.000 0.540 143 T N 1.569 115.803 114.554 -0.532 0.000 2.909 143 T HA 0.182 4.532 4.350 0.001 0.000 0.299 143 T C 0.501 174.843 174.700 -0.597 0.000 1.073 143 T CA -0.126 61.702 62.100 -0.454 0.000 0.999 143 T CB 1.223 69.974 68.868 -0.196 0.000 1.098 143 T HN 0.736 nan 8.240 nan 0.000 0.477 144 T N 0.450 114.784 114.554 -0.367 0.000 3.134 144 T HA 0.578 4.928 4.350 0.001 0.000 0.260 144 T C 1.311 175.959 174.700 -0.086 0.000 1.027 144 T CA 0.644 62.629 62.100 -0.192 0.000 0.913 144 T CB -0.417 68.415 68.868 -0.059 0.000 1.046 144 T HN 1.551 nan 8.240 nan 0.000 0.553 145 G N 2.267 111.007 108.800 -0.099 0.000 2.498 145 G HA2 -0.112 3.848 3.960 0.001 0.000 0.251 145 G HA3 -0.112 3.848 3.960 0.001 0.000 0.251 145 G C -0.777 174.102 174.900 -0.034 0.000 1.170 145 G CA -0.261 44.808 45.100 -0.052 0.000 0.944 145 G HN 0.619 nan 8.290 nan 0.000 0.567 146 I N 2.735 123.296 120.570 -0.016 0.000 2.441 146 I HA 0.484 4.654 4.170 0.001 0.000 0.295 146 I C -1.961 174.156 176.117 0.001 0.000 0.994 146 I CA -2.515 58.780 61.300 -0.008 0.000 1.144 146 I CB 1.638 39.635 38.000 -0.005 0.000 1.314 146 I HN 0.281 nan 8.210 nan 0.000 0.445 147 P HA 0.093 nan 4.420 nan 0.000 0.250 147 P C 0.619 177.926 177.300 0.012 0.000 1.198 147 P CA 0.508 63.614 63.100 0.010 0.000 1.118 147 P CB -0.166 31.540 31.700 0.010 0.000 1.208 148 G N 3.201 112.010 108.800 0.016 0.000 2.288 148 G HA2 -0.243 3.717 3.960 0.001 0.000 0.205 148 G HA3 -0.243 3.717 3.960 0.001 0.000 0.205 148 G C 1.008 175.917 174.900 0.015 0.000 1.071 148 G CA -0.076 45.035 45.100 0.017 0.000 0.788 148 G HN 0.402 nan 8.290 nan 0.000 0.491 149 N N 0.483 119.192 118.700 0.015 0.000 2.064 149 N HA -0.212 4.528 4.740 0.001 0.000 0.200 149 N C 2.042 177.560 175.510 0.014 0.000 1.028 149 N CA 2.753 55.810 53.050 0.013 0.000 0.880 149 N CB -0.156 38.340 38.487 0.015 0.000 1.062 149 N HN 1.335 nan 8.380 nan 0.000 0.454 150 S N -3.204 112.507 115.700 0.019 0.000 1.294 150 S HA -0.218 4.252 4.470 0.001 0.000 0.250 150 S C 0.103 174.715 174.600 0.021 0.000 0.605 150 S CA 1.483 59.694 58.200 0.019 0.000 1.070 150 S CB -1.370 61.839 63.200 0.015 0.000 1.070 150 S HN 0.615 nan 8.310 nan 0.000 0.495 151 Q N -0.762 119.048 119.800 0.018 0.000 3.106 151 Q HA 0.602 4.942 4.340 0.001 0.000 0.247 151 Q C 1.047 177.057 176.000 0.017 0.000 1.033 151 Q CA -0.163 55.651 55.803 0.018 0.000 0.888 151 Q CB 0.646 29.393 28.738 0.015 0.000 1.586 151 Q HN 1.322 nan 8.270 nan 0.000 0.482 152 G N -0.325 108.485 108.800 0.017 0.000 2.143 152 G HA2 -0.227 3.733 3.960 0.001 0.000 0.249 152 G HA3 -0.227 3.733 3.960 0.001 0.000 0.249 152 G C 0.382 175.294 174.900 0.020 0.000 0.981 152 G CA 0.394 45.503 45.100 0.015 0.000 0.665 152 G HN 0.296 nan 8.290 nan 0.000 0.528 153 Q N -1.605 118.211 119.800 0.025 0.000 2.040 153 Q HA 0.450 4.790 4.340 0.001 0.000 0.212 153 Q C 2.303 178.323 176.000 0.033 0.000 0.766 153 Q CA 0.885 56.707 55.803 0.032 0.000 0.967 153 Q CB 0.377 29.138 28.738 0.039 0.000 1.202 153 Q HN 0.801 nan 8.270 nan 0.000 0.446 154 A N 0.897 123.734 122.820 0.028 0.000 1.948 154 A HA -0.201 4.119 4.320 0.001 0.000 0.220 154 A C 2.063 179.661 177.584 0.024 0.000 1.177 154 A CA 1.503 53.555 52.037 0.025 0.000 0.636 154 A CB -0.375 18.637 19.000 0.021 0.000 0.815 154 A HN 0.303 nan 8.150 nan 0.000 0.449 155 M N -1.463 118.152 119.600 0.025 0.000 2.099 155 M HA -0.108 4.372 4.480 0.001 0.000 0.262 155 M C 2.230 178.542 176.300 0.020 0.000 1.067 155 M CA 1.699 57.012 55.300 0.022 0.000 1.124 155 M CB -0.405 32.211 32.600 0.027 0.000 1.353 155 M HN 0.342 nan 8.290 nan 0.000 0.410 156 V N 0.417 120.347 119.914 0.026 0.000 2.667 156 V HA -0.173 3.947 4.120 0.001 0.000 0.252 156 V C 2.090 178.199 176.094 0.025 0.000 1.065 156 V CA 1.658 63.971 62.300 0.022 0.000 1.083 156 V CB -0.412 31.428 31.823 0.029 0.000 0.692 156 V HN 0.382 nan 8.190 nan 0.000 0.468 157 E N 0.302 120.520 120.200 0.031 0.000 2.150 157 E HA -0.222 4.128 4.350 0.001 0.000 0.193 157 E C 2.224 178.839 176.600 0.023 0.000 0.985 157 E CA 1.407 57.827 56.400 0.034 0.000 0.814 157 E CB -0.296 29.427 29.700 0.038 0.000 0.752 157 E HN 0.694 nan 8.360 nan 0.000 0.466 158 R N 0.804 121.315 120.500 0.017 0.000 2.073 158 R HA 0.004 4.344 4.340 0.001 0.000 0.229 158 R C 2.230 178.532 176.300 0.004 0.000 1.120 158 R CA 1.255 57.361 56.100 0.010 0.000 0.967 158 R CB -0.190 30.114 30.300 0.008 0.000 0.862 158 R HN 0.084 nan 8.270 nan 0.000 0.436 159 A N 1.434 124.255 122.820 0.001 0.000 1.933 159 A HA -0.185 4.135 4.320 0.001 0.000 0.218 159 A C 1.747 179.328 177.584 -0.006 0.000 1.175 159 A CA 1.647 53.679 52.037 -0.008 0.000 0.628 159 A CB -0.646 18.347 19.000 -0.012 0.000 0.814 159 A HN 0.440 nan 8.150 nan 0.000 0.444 160 N N -0.354 118.349 118.700 0.005 0.000 2.069 160 N HA -0.169 4.571 4.740 0.001 0.000 0.191 160 N C 1.865 177.378 175.510 0.006 0.000 1.031 160 N CA 1.585 54.641 53.050 0.011 0.000 0.852 160 N CB -0.447 38.059 38.487 0.030 0.000 1.018 160 N HN 0.606 nan 8.380 nan 0.000 0.423 161 R N 0.639 121.144 120.500 0.007 0.000 2.066 161 R HA 0.063 4.404 4.340 0.001 0.000 0.232 161 R C 2.224 178.522 176.300 -0.003 0.000 1.131 161 R CA 0.746 56.848 56.100 0.003 0.000 0.955 161 R CB -0.225 30.078 30.300 0.006 0.000 0.851 161 R HN 0.170 nan 8.270 nan 0.000 0.432 162 L N 0.740 121.959 121.223 -0.007 0.000 2.131 162 L HA -0.197 4.144 4.340 0.001 0.000 0.210 162 L C 2.411 179.271 176.870 -0.016 0.000 1.092 162 L CA 0.574 55.406 54.840 -0.013 0.000 0.759 162 L CB -0.398 41.650 42.059 -0.019 0.000 0.903 162 L HN 0.278 nan 8.230 nan 0.000 0.435 163 L N 0.040 121.253 121.223 -0.016 0.000 2.027 163 L HA -0.177 4.163 4.340 0.001 0.000 0.206 163 L C 2.425 179.288 176.870 -0.012 0.000 1.074 163 L CA 1.810 56.640 54.840 -0.018 0.000 0.745 163 L CB -0.354 41.695 42.059 -0.017 0.000 0.898 163 L HN 0.034 nan 8.230 nan 0.000 0.433 164 K N -0.657 119.738 120.400 -0.009 0.000 2.211 164 K HA -0.157 4.163 4.320 0.001 0.000 0.203 164 K C 1.752 178.348 176.600 -0.007 0.000 1.050 164 K CA 1.315 57.596 56.287 -0.009 0.000 0.945 164 K CB -0.162 32.331 32.500 -0.011 0.000 0.732 164 K HN 0.344 nan 8.250 nan 0.000 0.451 165 D N 0.701 121.097 120.400 -0.006 0.000 2.117 165 D HA -0.144 4.496 4.640 0.001 0.000 0.198 165 D C 1.779 178.078 176.300 -0.002 0.000 0.982 165 D CA 1.137 55.135 54.000 -0.004 0.000 0.828 165 D CB 0.177 40.974 40.800 -0.005 0.000 0.967 165 D HN -0.114 nan 8.370 nan 0.000 0.464 166 K N 0.174 120.571 120.400 -0.005 0.000 2.148 166 K HA 0.030 4.351 4.320 0.001 0.000 0.204 166 K C 1.925 178.529 176.600 0.006 0.000 1.050 166 K CA 0.780 57.065 56.287 -0.002 0.000 0.942 166 K CB -0.376 32.116 32.500 -0.013 0.000 0.724 166 K HN 0.223 nan 8.250 nan 0.000 0.446 167 I N 0.177 120.750 120.570 0.005 0.000 2.179 167 I HA -0.267 3.904 4.170 0.001 0.000 0.242 167 I C 2.606 178.738 176.117 0.025 0.000 1.088 167 I CA 1.283 62.591 61.300 0.014 0.000 1.357 167 I CB -0.250 37.753 38.000 0.005 0.000 1.051 167 I HN 0.212 nan 8.210 nan 0.000 0.409 168 R N 0.910 121.419 120.500 0.015 0.000 2.073 168 R HA -0.183 4.157 4.340 0.001 0.000 0.234 168 R C 2.414 178.726 176.300 0.021 0.000 1.134 168 R CA 2.213 58.324 56.100 0.019 0.000 0.952 168 R CB -0.365 29.940 30.300 0.008 0.000 0.850 168 R HN 0.384 nan 8.270 nan 0.000 0.433 169 V N -0.133 119.789 119.914 0.014 0.000 2.427 169 V HA -0.125 3.995 4.120 0.001 0.000 0.248 169 V C 2.052 178.155 176.094 0.016 0.000 1.051 169 V CA 1.529 63.836 62.300 0.011 0.000 1.048 169 V CB -0.384 31.442 31.823 0.006 0.000 0.666 169 V HN 0.305 nan 8.190 nan 0.000 0.456 170 L N 0.704 121.942 121.223 0.026 0.000 2.093 170 L HA 0.037 4.377 4.340 0.001 0.000 0.208 170 L C 3.046 179.947 176.870 0.051 0.000 1.085 170 L CA 1.476 56.337 54.840 0.034 0.000 0.755 170 L CB -0.974 41.111 42.059 0.043 0.000 0.904 170 L HN 0.440 nan 8.230 nan 0.000 0.435 171 A N 0.204 123.073 122.820 0.082 0.000 1.858 171 A HA -0.227 4.093 4.320 0.001 0.000 0.216 171 A C 2.192 179.818 177.584 0.069 0.000 1.190 171 A CA 1.718 53.855 52.037 0.166 0.000 0.617 171 A CB -0.485 18.621 19.000 0.177 0.000 0.827 171 A HN 0.424 nan 8.150 nan 0.000 0.443 172 E N -0.781 119.437 120.200 0.031 0.000 2.118 172 E HA -0.134 4.216 4.350 0.001 0.000 0.195 172 E C 2.078 178.639 176.600 -0.066 0.000 0.992 172 E CA 0.763 57.153 56.400 -0.016 0.000 0.804 172 E CB -0.385 29.313 29.700 -0.003 0.000 0.741 172 E HN 0.628 nan 8.360 nan 0.000 0.458 173 G N 1.141 109.912 108.800 -0.048 0.000 2.450 173 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 173 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 173 G C 1.042 175.865 174.900 -0.128 0.000 1.130 173 G CA 0.828 45.889 45.100 -0.064 0.000 0.760 173 G HN 0.137 nan 8.290 nan 0.000 0.557 174 D N -0.018 120.261 120.400 -0.202 0.000 2.328 174 D HA 0.221 4.861 4.640 0.001 0.000 0.221 174 D C 1.862 177.757 176.300 -0.676 0.000 1.072 174 D CA 0.752 54.516 54.000 -0.394 0.000 0.850 174 D CB 0.134 40.662 40.800 -0.453 0.000 0.922 174 D HN 0.371 nan 8.370 nan 0.000 0.516 175 G N 0.788 109.311 108.800 -0.461 0.000 2.141 175 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 175 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 175 G C -0.100 174.591 174.900 -0.350 0.000 0.982 175 G CA -0.510 44.364 45.100 -0.377 0.000 0.662 175 G HN 0.191 nan 8.290 nan 0.000 0.527 176 F N 0.888 120.833 119.950 -0.009 0.000 2.313 176 F HA 0.626 5.153 4.527 0.000 0.000 0.369 176 F C 1.362 177.155 175.800 -0.012 0.000 1.109 176 F CA -1.426 56.568 58.000 -0.011 0.000 1.132 176 F CB 1.234 40.227 39.000 -0.012 0.000 1.291 176 F HN -0.091 nan 8.300 nan 0.000 0.496 177 M N 1.074 120.758 119.600 0.140 0.000 2.510 177 M HA 0.094 4.575 4.480 0.001 0.000 0.256 177 M C 1.019 177.357 176.300 0.064 0.000 1.132 177 M CA 0.765 56.109 55.300 0.074 0.000 1.105 177 M CB -0.511 32.111 32.600 0.037 0.000 1.375 177 M HN 0.308 nan 8.290 nan 0.000 0.477 178 K N 0.203 120.649 120.400 0.075 0.000 4.485 178 K HA 0.366 4.686 4.320 0.001 0.000 0.264 178 K C 0.455 177.065 176.600 0.017 0.000 1.023 178 K CA -0.481 55.825 56.287 0.032 0.000 1.902 178 K CB -0.346 32.164 32.500 0.017 0.000 3.087 178 K HN -0.004 nan 8.250 nan 0.000 0.774 179 R N 1.089 121.580 120.500 -0.015 0.000 2.543 179 R HA 0.246 4.587 4.340 0.001 0.000 0.277 179 R C -0.187 176.044 176.300 -0.116 0.000 1.074 179 R CA -0.097 55.968 56.100 -0.058 0.000 1.076 179 R CB 0.096 30.355 30.300 -0.070 0.000 0.993 179 R HN 0.264 nan 8.270 nan 0.000 0.459 180 I N 6.503 126.969 120.570 -0.173 0.000 2.395 180 I HA 0.197 4.367 4.170 0.001 0.000 0.289 180 I C -1.876 174.005 176.117 -0.394 0.000 1.023 180 I CA -2.268 58.797 61.300 -0.392 0.000 1.350 180 I CB 1.357 39.194 38.000 -0.272 0.000 1.409 180 I HN 0.451 nan 8.210 nan 0.000 0.507 181 P HA -0.044 nan 4.420 nan 0.000 0.263 181 P C 0.713 177.866 177.300 -0.245 0.000 1.175 181 P CA 0.351 63.240 63.100 -0.351 0.000 0.761 181 P CB 0.404 31.868 31.700 -0.394 0.000 0.794 182 T N 1.152 115.616 114.554 -0.150 0.000 2.699 182 T HA -0.190 4.160 4.350 0.001 0.000 0.268 182 T C 1.750 176.395 174.700 -0.091 0.000 1.036 182 T CA 2.262 64.299 62.100 -0.106 0.000 1.147 182 T CB -0.603 68.222 68.868 -0.072 0.000 0.862 182 T HN 0.605 nan 8.240 nan 0.000 0.446 183 S N 0.838 116.487 115.700 -0.086 0.000 2.481 183 S HA 0.018 4.488 4.470 0.001 0.000 0.231 183 S C 1.731 176.294 174.600 -0.061 0.000 0.996 183 S CA 0.433 58.597 58.200 -0.060 0.000 0.942 183 S CB -0.106 63.069 63.200 -0.043 0.000 0.768 183 S HN 0.334 nan 8.310 nan 0.000 0.520 184 K N 0.942 121.280 120.400 -0.104 0.000 2.361 184 K HA 0.231 4.551 4.320 0.001 0.000 0.194 184 K C 2.016 178.572 176.600 -0.074 0.000 1.032 184 K CA 0.202 56.440 56.287 -0.081 0.000 1.048 184 K CB -0.194 32.220 32.500 -0.144 0.000 0.842 184 K HN 0.533 nan 8.250 nan 0.000 0.526 185 Q N 0.425 120.167 119.800 -0.096 0.000 2.061 185 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 185 Q C 2.169 178.145 176.000 -0.039 0.000 0.984 185 Q CA 1.833 57.593 55.803 -0.072 0.000 0.846 185 Q CB -0.412 28.280 28.738 -0.078 0.000 0.902 185 Q HN 0.414 nan 8.270 nan 0.000 0.421 186 G N 0.839 109.619 108.800 -0.035 0.000 2.446 186 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 186 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 186 G C 1.172 176.065 174.900 -0.012 0.000 1.168 186 G CA 0.840 45.926 45.100 -0.024 0.000 0.771 186 G HN 0.308 nan 8.290 nan 0.000 0.551 187 E N -0.501 119.694 120.200 -0.007 0.000 2.106 187 E HA 0.005 4.356 4.350 0.001 0.000 0.192 187 E C 2.457 179.064 176.600 0.012 0.000 0.984 187 E CA 0.370 56.771 56.400 0.001 0.000 0.806 187 E CB -0.107 29.596 29.700 0.006 0.000 0.750 187 E HN 0.413 nan 8.360 nan 0.000 0.458 188 L N 0.655 121.889 121.223 0.020 0.000 2.109 188 L HA -0.141 4.199 4.340 0.001 0.000 0.207 188 L C 2.320 179.202 176.870 0.021 0.000 1.086 188 L CA 0.534 55.395 54.840 0.035 0.000 0.760 188 L CB -0.028 42.061 42.059 0.051 0.000 0.910 188 L HN 0.170 nan 8.230 nan 0.000 0.437 189 L N -0.157 121.069 121.223 0.006 0.000 2.046 189 L HA -0.112 4.228 4.340 0.001 0.000 0.208 189 L C 2.542 179.417 176.870 0.009 0.000 1.077 189 L CA 1.983 56.824 54.840 0.002 0.000 0.747 189 L CB -0.763 41.291 42.059 -0.009 0.000 0.896 189 L HN 0.235 nan 8.230 nan 0.000 0.432 190 A N -0.639 122.187 122.820 0.011 0.000 1.902 190 A HA -0.273 4.048 4.320 0.001 0.000 0.217 190 A C 2.471 180.080 177.584 0.042 0.000 1.181 190 A CA 2.034 54.083 52.037 0.020 0.000 0.623 190 A CB -0.620 18.385 19.000 0.008 0.000 0.818 190 A HN 0.492 nan 8.150 nan 0.000 0.443 191 K N -0.491 119.933 120.400 0.040 0.000 2.057 191 K HA -0.055 4.265 4.320 0.001 0.000 0.206 191 K C 2.161 178.808 176.600 0.078 0.000 1.050 191 K CA 1.083 57.416 56.287 0.077 0.000 0.935 191 K CB -0.286 32.247 32.500 0.054 0.000 0.715 191 K HN 0.387 nan 8.250 nan 0.000 0.439 192 A N 1.304 124.142 122.820 0.030 0.000 1.930 192 A HA -0.181 4.140 4.320 0.001 0.000 0.217 192 A C 2.091 179.647 177.584 -0.046 0.000 1.175 192 A CA 1.576 53.610 52.037 -0.006 0.000 0.627 192 A CB -0.466 18.530 19.000 -0.006 0.000 0.815 192 A HN 0.485 nan 8.150 nan 0.000 0.443 193 M N -1.792 117.793 119.600 -0.024 0.000 2.132 193 M HA -0.138 4.342 4.480 0.001 0.000 0.263 193 M C 2.152 178.383 176.300 -0.116 0.000 1.065 193 M CA 2.179 57.447 55.300 -0.054 0.000 1.122 193 M CB -0.321 32.273 32.600 -0.010 0.000 1.365 193 M HN 0.541 nan 8.290 nan 0.000 0.411 194 Y N 0.994 121.183 120.300 -0.184 0.000 2.145 194 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 194 Y C 2.188 177.797 175.900 -0.486 0.000 1.145 194 Y CA 1.915 59.847 58.100 -0.280 0.000 1.148 194 Y CB -0.846 37.495 38.460 -0.200 0.000 0.981 194 Y HN 0.304 nan 8.280 nan 0.000 0.507 195 A N 0.282 122.759 122.820 -0.571 0.000 1.972 195 A HA -0.109 4.212 4.320 0.001 0.000 0.219 195 A C 2.131 179.431 177.584 -0.474 0.000 1.169 195 A CA 1.777 53.395 52.037 -0.699 0.000 0.635 195 A CB -1.055 17.824 19.000 -0.202 0.000 0.810 195 A HN 0.564 nan 8.150 nan 0.000 0.446 196 L N -0.861 120.168 121.223 -0.323 0.000 2.558 196 L HA 0.058 4.398 4.340 0.001 0.000 0.225 196 L C 1.659 178.359 176.870 -0.284 0.000 1.128 196 L CA 0.216 54.929 54.840 -0.212 0.000 0.868 196 L CB -0.156 41.817 42.059 -0.144 0.000 1.006 196 L HN 0.299 nan 8.230 nan 0.000 0.454 197 N N -2.112 116.297 118.700 -0.486 0.000 2.557 197 N HA 0.033 4.773 4.740 0.001 0.000 0.217 197 N C 0.008 175.166 175.510 -0.586 0.000 1.062 197 N CA 0.093 52.727 53.050 -0.693 0.000 0.863 197 N CB 0.366 38.077 38.487 -1.293 0.000 1.390 197 N HN 0.105 nan 8.380 nan 0.000 0.445 198 H N 0.663 119.347 119.070 -0.643 0.000 2.604 198 H HA -0.176 4.381 4.556 0.001 0.000 0.324 198 H C -0.185 175.050 175.328 -0.154 0.000 1.068 198 H CA 0.307 56.071 56.048 -0.473 0.000 1.091 198 H CB -1.538 28.014 29.762 -0.351 0.000 1.611 198 H HN 0.075 nan 8.280 nan 0.000 0.387 199 F N 0.000 119.998 119.950 0.080 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 58.051 58.000 0.086 0.000 1.383 199 F CB 0.000 39.045 39.000 0.075 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574