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 1ngm_1_A DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.438 174.600 -0.270 0.000 1.055 61 S CA 0.000 57.880 58.200 -0.533 0.000 1.107 61 S CB 0.000 62.875 63.200 -0.541 0.000 0.593 62 G N 1.340 109.993 108.800 -0.244 0.000 3.192 62 G HA2 0.441 4.400 3.960 -0.003 0.000 0.239 62 G HA3 0.441 4.400 3.960 -0.003 0.000 0.239 62 G C 0.088 174.960 174.900 -0.047 0.000 1.084 62 G CA -0.024 45.015 45.100 -0.101 0.000 0.784 62 G HN 0.456 nan 8.290 nan 0.000 0.540 63 I N -0.334 120.252 120.570 0.027 0.000 2.693 63 I HA 0.690 4.859 4.170 -0.003 0.000 0.303 63 I C -1.033 175.066 176.117 -0.030 0.000 1.025 63 I CA -1.505 59.826 61.300 0.052 0.000 1.086 63 I CB 2.567 40.663 38.000 0.160 0.000 1.268 63 I HN -0.203 nan 8.210 nan 0.000 0.440 64 V N 4.923 124.651 119.914 -0.310 0.000 2.567 64 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 64 V C -2.505 173.250 176.094 -0.564 0.000 1.047 64 V CA -1.835 60.166 62.300 -0.498 0.000 0.880 64 V CB 1.954 33.463 31.823 -0.524 0.000 1.009 64 V HN 0.589 nan 8.190 nan 0.000 0.429 65 P HA 0.072 nan 4.420 nan 0.000 0.259 65 P C -0.151 177.099 177.300 -0.083 0.000 1.163 65 P CA 0.617 63.531 63.100 -0.311 0.000 0.760 65 P CB 0.078 31.756 31.700 -0.036 0.000 0.762 66 T N 1.684 116.189 114.554 -0.082 0.000 2.749 66 T HA 0.360 4.708 4.350 -0.003 0.000 0.295 66 T C 0.278 174.997 174.700 0.032 0.000 0.936 66 T CA -0.880 61.213 62.100 -0.013 0.000 1.060 66 T CB -0.042 68.802 68.868 -0.039 0.000 0.904 66 T HN 0.139 nan 8.240 nan 0.000 0.500 67 L N 4.087 125.349 121.223 0.066 0.000 2.530 67 L HA 0.137 4.475 4.340 -0.003 0.000 0.273 67 L C 1.402 178.292 176.870 0.033 0.000 1.141 67 L CA -0.312 54.559 54.840 0.053 0.000 0.905 67 L CB 0.184 42.276 42.059 0.055 0.000 1.202 67 L HN 0.710 nan 8.230 nan 0.000 0.473 68 Q N 1.931 121.748 119.800 0.028 0.000 2.319 68 Q HA 0.186 4.524 4.340 -0.003 0.000 0.209 68 Q C -0.268 175.746 176.000 0.023 0.000 0.884 68 Q CA 0.131 55.947 55.803 0.021 0.000 0.938 68 Q CB 0.691 29.439 28.738 0.017 0.000 1.098 68 Q HN 0.661 nan 8.270 nan 0.000 0.517 69 N N 0.278 118.993 118.700 0.026 0.000 2.635 69 N HA 0.244 4.982 4.740 -0.003 0.000 0.260 69 N C -1.951 173.573 175.510 0.024 0.000 1.078 69 N CA -0.257 52.807 53.050 0.024 0.000 1.012 69 N CB 1.218 39.718 38.487 0.022 0.000 1.677 69 N HN -0.156 nan 8.380 nan 0.000 0.514 70 I N 1.933 122.518 120.570 0.025 0.000 2.569 70 I HA 0.472 4.641 4.170 -0.003 0.000 0.290 70 I C -0.325 175.801 176.117 0.015 0.000 1.088 70 I CA -0.977 60.337 61.300 0.024 0.000 1.047 70 I CB 1.420 39.448 38.000 0.046 0.000 1.237 70 I HN 0.164 nan 8.210 nan 0.000 0.421 71 V N 4.149 124.058 119.914 -0.008 0.000 2.539 71 V HA 0.760 4.878 4.120 -0.003 0.000 0.292 71 V C 0.408 176.462 176.094 -0.068 0.000 1.045 71 V CA -0.370 61.914 62.300 -0.026 0.000 0.945 71 V CB 1.714 33.519 31.823 -0.030 0.000 0.993 71 V HN 0.942 nan 8.190 nan 0.000 0.464 72 A N 3.155 125.930 122.820 -0.075 0.000 2.335 72 A HA 0.709 5.028 4.320 -0.003 0.000 0.304 72 A C -0.306 177.187 177.584 -0.151 0.000 1.118 72 A CA -0.445 51.478 52.037 -0.189 0.000 0.757 72 A CB 1.691 20.700 19.000 0.014 0.000 1.188 72 A HN 0.678 nan 8.150 nan 0.000 0.460 73 T N 1.419 115.841 114.554 -0.220 0.000 2.867 73 T HA 0.664 5.012 4.350 -0.003 0.000 0.282 73 T C -0.913 173.748 174.700 -0.065 0.000 1.000 73 T CA -0.196 61.839 62.100 -0.108 0.000 1.042 73 T CB 0.656 69.468 68.868 -0.093 0.000 0.973 73 T HN 0.769 nan 8.240 nan 0.000 0.465 74 V N 3.333 123.277 119.914 0.050 0.000 2.969 74 V HA 0.461 4.579 4.120 -0.003 0.000 0.304 74 V C -0.206 175.970 176.094 0.137 0.000 1.192 74 V CA -0.899 61.509 62.300 0.180 0.000 0.962 74 V CB 2.690 34.708 31.823 0.326 0.000 1.045 74 V HN 0.963 nan 8.190 nan 0.000 0.428 75 T N 4.598 119.246 114.554 0.156 0.000 2.824 75 T HA 0.574 4.923 4.350 -0.003 0.000 0.280 75 T C 0.718 175.507 174.700 0.149 0.000 0.995 75 T CA -0.282 61.885 62.100 0.111 0.000 1.009 75 T CB 1.133 70.041 68.868 0.066 0.000 0.955 75 T HN 0.518 nan 8.240 nan 0.000 0.452 76 L N 1.656 122.941 121.223 0.103 0.000 2.693 76 L HA 0.351 4.689 4.340 -0.003 0.000 0.235 76 L C 1.579 178.491 176.870 0.070 0.000 1.127 76 L CA -0.445 54.455 54.840 0.099 0.000 0.914 76 L CB -0.115 41.984 42.059 0.066 0.000 1.193 76 L HN 0.933 nan 8.230 nan 0.000 0.502 77 G N 2.053 110.884 108.800 0.053 0.000 2.350 77 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.298 77 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.298 77 G C -0.046 174.874 174.900 0.033 0.000 1.037 77 G CA 0.285 45.409 45.100 0.039 0.000 1.074 77 G HN 0.603 nan 8.290 nan 0.000 0.511 78 C N -1.348 117.965 119.300 0.021 0.000 3.218 78 C HA 0.724 5.182 4.460 -0.003 0.000 0.420 78 C C -0.075 174.910 174.990 -0.008 0.000 0.987 78 C CA -1.489 57.539 59.018 0.018 0.000 1.196 78 C CB 1.065 28.828 27.740 0.038 0.000 1.576 78 C HN 0.998 nan 8.230 nan 0.000 0.594 79 R N 3.939 124.439 120.500 -0.000 0.000 2.459 79 R HA 0.495 4.833 4.340 -0.003 0.000 0.301 79 R C 0.222 176.504 176.300 -0.029 0.000 1.286 79 R CA -0.130 55.962 56.100 -0.013 0.000 1.046 79 R CB -0.089 30.213 30.300 0.003 0.000 1.071 79 R HN 0.887 nan 8.270 nan 0.000 0.512 80 L N 0.991 122.145 121.223 -0.115 0.000 2.309 80 L HA 0.562 4.900 4.340 -0.003 0.000 0.282 80 L C -0.465 176.269 176.870 -0.227 0.000 1.036 80 L CA -1.038 53.653 54.840 -0.248 0.000 0.806 80 L CB 1.498 43.147 42.059 -0.684 0.000 1.220 80 L HN 0.372 nan 8.230 nan 0.000 0.429 81 D N 2.992 123.345 120.400 -0.079 0.000 2.417 81 D HA 0.122 4.760 4.640 -0.003 0.000 0.250 81 D C 0.940 177.168 176.300 -0.120 0.000 1.166 81 D CA 0.027 54.014 54.000 -0.022 0.000 0.881 81 D CB 1.107 41.973 40.800 0.109 0.000 1.164 81 D HN 0.684 nan 8.370 nan 0.000 0.467 82 L N 3.487 124.584 121.223 -0.210 0.000 2.005 82 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 82 L C 2.308 178.963 176.870 -0.358 0.000 1.072 82 L CA 0.922 55.498 54.840 -0.439 0.000 0.744 82 L CB -0.561 40.985 42.059 -0.855 0.000 0.895 82 L HN 0.473 nan 8.230 nan 0.000 0.433 83 K N 0.258 120.566 120.400 -0.153 0.000 2.090 83 K HA -0.269 4.049 4.320 -0.003 0.000 0.218 83 K C 1.905 178.563 176.600 0.097 0.000 1.055 83 K CA 2.666 59.010 56.287 0.096 0.000 0.941 83 K CB -0.676 31.922 32.500 0.163 0.000 0.722 83 K HN 0.160 nan 8.250 nan 0.000 0.458 84 T N -0.041 114.587 114.554 0.124 0.000 2.737 84 T HA -0.079 4.270 4.350 -0.003 0.000 0.265 84 T C 1.814 176.640 174.700 0.209 0.000 1.038 84 T CA 1.373 63.588 62.100 0.191 0.000 1.144 84 T CB -0.260 68.742 68.868 0.223 0.000 0.866 84 T HN 0.057 nan 8.240 nan 0.000 0.434 85 V N 1.995 122.002 119.914 0.154 0.000 2.250 85 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 85 V C 2.879 179.023 176.094 0.085 0.000 1.060 85 V CA 2.059 64.421 62.300 0.104 0.000 1.030 85 V CB -1.329 30.444 31.823 -0.084 0.000 0.643 85 V HN 0.551 nan 8.190 nan 0.000 0.445 86 A N -0.062 122.773 122.820 0.025 0.000 1.858 86 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 86 A C 1.984 179.622 177.584 0.090 0.000 1.190 86 A CA 1.796 53.867 52.037 0.056 0.000 0.617 86 A CB -0.694 18.359 19.000 0.088 0.000 0.827 86 A HN 0.556 nan 8.150 nan 0.000 0.443 87 L N -0.702 120.595 121.223 0.123 0.000 2.786 87 L HA -0.020 4.319 4.340 -0.003 0.000 0.250 87 L C -0.011 176.872 176.870 0.022 0.000 1.151 87 L CA 0.334 55.227 54.840 0.087 0.000 0.910 87 L CB -0.749 41.378 42.059 0.113 0.000 1.082 87 L HN 0.421 nan 8.230 nan 0.000 0.433 88 H N 0.260 119.347 119.070 0.030 0.000 2.651 88 H HA 0.696 5.251 4.556 -0.002 0.000 0.252 88 H C -0.612 174.718 175.328 0.004 0.000 1.365 88 H CA -0.063 55.996 56.048 0.018 0.000 1.539 88 H CB 1.029 30.808 29.762 0.029 0.000 1.621 88 H HN 0.178 nan 8.280 nan 0.000 0.526 89 A N 0.925 123.762 122.820 0.028 0.000 2.597 89 A HA 0.237 4.556 4.320 -0.003 0.000 0.302 89 A C 0.153 177.723 177.584 -0.023 0.000 0.942 89 A CA -0.816 51.219 52.037 -0.002 0.000 0.665 89 A CB 0.672 19.667 19.000 -0.009 0.000 1.293 89 A HN 0.491 nan 8.150 nan 0.000 0.415 90 R N 0.836 121.315 120.500 -0.034 0.000 2.066 90 R HA -0.005 4.333 4.340 -0.003 0.000 0.232 90 R C 0.241 176.528 176.300 -0.022 0.000 1.131 90 R CA 1.797 57.879 56.100 -0.031 0.000 0.955 90 R CB -0.015 30.264 30.300 -0.035 0.000 0.851 90 R HN 0.772 nan 8.270 nan 0.000 0.432 91 N N 0.661 119.343 118.700 -0.029 0.000 2.645 91 N HA 0.206 4.945 4.740 -0.003 0.000 0.233 91 N C -1.354 174.156 175.510 0.001 0.000 1.058 91 N CA 0.153 53.195 53.050 -0.013 0.000 0.942 91 N CB 1.809 40.285 38.487 -0.018 0.000 1.210 91 N HN 0.153 nan 8.380 nan 0.000 0.512 92 A N 2.215 125.045 122.820 0.017 0.000 3.159 92 A HA 0.242 4.560 4.320 -0.003 0.000 0.330 92 A C -0.245 177.378 177.584 0.065 0.000 1.032 92 A CA -0.685 51.375 52.037 0.037 0.000 0.841 92 A CB 0.194 19.215 19.000 0.034 0.000 1.093 92 A HN 0.447 nan 8.150 nan 0.000 0.478 93 E N 1.317 121.562 120.200 0.074 0.000 2.042 93 E HA 0.214 4.562 4.350 -0.003 0.000 0.260 93 E C -1.494 175.210 176.600 0.173 0.000 0.975 93 E CA -0.340 56.117 56.400 0.095 0.000 0.799 93 E CB 0.983 30.721 29.700 0.064 0.000 1.131 93 E HN 0.518 nan 8.360 nan 0.000 0.423 94 Y N 2.960 123.271 120.300 0.019 0.000 2.369 94 Y HA 0.372 4.919 4.550 -0.004 0.000 0.337 94 Y C -0.967 174.947 175.900 0.022 0.000 0.961 94 Y CA -1.766 56.346 58.100 0.019 0.000 1.186 94 Y CB 0.618 39.086 38.460 0.015 0.000 1.139 94 Y HN 0.271 nan 8.280 nan 0.000 0.494 95 N N 8.241 126.914 118.700 -0.045 0.000 2.682 95 N HA 0.379 5.117 4.740 -0.003 0.000 0.252 95 N C -2.383 172.998 175.510 -0.215 0.000 1.081 95 N CA -1.950 51.001 53.050 -0.165 0.000 0.844 95 N CB 1.560 40.029 38.487 -0.029 0.000 1.167 95 N HN 0.258 nan 8.380 nan 0.000 0.523 96 P HA -0.050 nan 4.420 nan 0.000 0.229 96 P C 1.030 178.247 177.300 -0.139 0.000 1.160 96 P CA 0.718 63.625 63.100 -0.321 0.000 0.777 96 P CB 0.476 31.884 31.700 -0.487 0.000 0.814 97 K N -0.295 120.029 120.400 -0.126 0.000 2.103 97 K HA -0.064 4.254 4.320 -0.003 0.000 0.204 97 K C 2.062 178.651 176.600 -0.019 0.000 1.052 97 K CA 0.873 57.123 56.287 -0.061 0.000 0.945 97 K CB -0.108 32.358 32.500 -0.056 0.000 0.722 97 K HN -0.150 nan 8.250 nan 0.000 0.443 98 R N -0.798 119.701 120.500 -0.002 0.000 1.241 98 R HA 0.074 4.412 4.340 -0.003 0.000 0.092 98 R C -0.121 176.257 176.300 0.131 0.000 1.017 98 R CA 0.028 56.167 56.100 0.066 0.000 1.983 98 R CB -0.606 29.739 30.300 0.075 0.000 0.739 98 R HN 0.127 nan 8.270 nan 0.000 0.695 99 F N 0.429 120.387 119.950 0.013 0.000 2.418 99 F HA 0.249 4.775 4.527 -0.002 0.000 0.341 99 F C 0.631 176.468 175.800 0.063 0.000 1.120 99 F CA -0.240 57.782 58.000 0.037 0.000 1.232 99 F CB 1.346 40.360 39.000 0.023 0.000 1.175 99 F HN 0.432 nan 8.300 nan 0.000 0.569 100 A N 4.439 126.924 122.820 -0.558 0.000 2.268 100 A HA 0.565 4.884 4.320 -0.003 0.000 0.221 100 A C 0.395 177.850 177.584 -0.215 0.000 1.287 100 A CA 0.706 52.573 52.037 -0.283 0.000 0.902 100 A CB -1.347 17.496 19.000 -0.261 0.000 0.877 100 A HN 0.834 nan 8.150 nan 0.000 0.487 101 A N -1.312 121.436 122.820 -0.121 0.000 2.530 101 A HA 0.713 5.032 4.320 -0.003 0.000 0.288 101 A C -0.638 176.983 177.584 0.061 0.000 1.172 101 A CA -0.463 51.483 52.037 -0.152 0.000 0.733 101 A CB 0.906 19.637 19.000 -0.448 0.000 1.320 101 A HN 0.361 nan 8.150 nan 0.000 0.419 102 V N 0.383 120.238 119.914 -0.097 0.000 2.617 102 V HA 0.476 4.594 4.120 -0.003 0.000 0.298 102 V C -0.584 175.516 176.094 0.010 0.000 1.048 102 V CA -0.163 62.122 62.300 -0.024 0.000 0.964 102 V CB 1.300 33.057 31.823 -0.110 0.000 1.004 102 V HN 0.585 nan 8.190 nan 0.000 0.466 103 I N 4.310 124.909 120.570 0.050 0.000 2.390 103 I HA 0.454 4.623 4.170 -0.003 0.000 0.283 103 I C -0.269 175.887 176.117 0.065 0.000 1.016 103 I CA 0.033 61.363 61.300 0.049 0.000 1.151 103 I CB 1.206 39.224 38.000 0.031 0.000 1.293 103 I HN 0.427 nan 8.210 nan 0.000 0.458 104 M N 5.888 125.561 119.600 0.123 0.000 2.114 104 M HA 0.447 4.925 4.480 -0.003 0.000 0.332 104 M C -0.121 176.276 176.300 0.161 0.000 1.014 104 M CA -0.438 54.918 55.300 0.093 0.000 0.956 104 M CB 1.335 33.928 32.600 -0.011 0.000 1.551 104 M HN 0.461 nan 8.290 nan 0.000 0.427 105 R N 3.754 124.299 120.500 0.075 0.000 3.760 105 R HA 0.273 4.611 4.340 -0.003 0.000 0.310 105 R C -0.105 176.231 176.300 0.061 0.000 1.414 105 R CA -0.582 55.568 56.100 0.084 0.000 1.410 105 R CB -0.382 29.944 30.300 0.044 0.000 1.459 105 R HN 0.629 nan 8.270 nan 0.000 0.663 106 I N 0.858 121.470 120.570 0.071 0.000 3.224 106 I HA -0.288 3.880 4.170 -0.003 0.000 0.306 106 I C 1.624 177.762 176.117 0.035 0.000 1.231 106 I CA 0.882 62.195 61.300 0.021 0.000 1.421 106 I CB 0.614 38.628 38.000 0.023 0.000 1.315 106 I HN 0.348 nan 8.210 nan 0.000 0.581 107 R N 2.587 123.095 120.500 0.013 0.000 2.087 107 R HA 0.094 4.432 4.340 -0.003 0.000 0.216 107 R C -0.322 175.989 176.300 0.019 0.000 1.114 107 R CA 1.032 57.139 56.100 0.013 0.000 1.002 107 R CB 0.161 30.462 30.300 0.001 0.000 0.903 107 R HN 0.840 nan 8.270 nan 0.000 0.445 108 E N 0.537 120.748 120.200 0.018 0.000 2.246 108 E HA 0.330 4.679 4.350 -0.003 0.000 0.266 108 E C -2.609 174.008 176.600 0.029 0.000 0.880 108 E CA -2.341 54.071 56.400 0.020 0.000 0.762 108 E CB 2.103 31.809 29.700 0.010 0.000 1.180 108 E HN -0.071 nan 8.360 nan 0.000 0.416 109 P HA 0.125 nan 4.420 nan 0.000 0.208 109 P C -1.085 176.239 177.300 0.041 0.000 1.837 109 P CA -0.548 62.571 63.100 0.032 0.000 0.953 109 P CB 0.164 31.880 31.700 0.027 0.000 1.870 110 K N 0.892 121.318 120.400 0.044 0.000 6.012 110 K HA -0.135 4.184 4.320 -0.003 0.000 0.567 110 K C 0.067 176.699 176.600 0.053 0.000 1.451 110 K CA 1.253 57.566 56.287 0.043 0.000 1.465 110 K CB -0.956 31.561 32.500 0.029 0.000 1.828 110 K HN 0.573 nan 8.250 nan 0.000 0.335 111 T N -1.139 113.458 114.554 0.073 0.000 2.565 111 T HA 0.619 4.967 4.350 -0.003 0.000 0.253 111 T C 0.710 175.454 174.700 0.073 0.000 0.868 111 T CA 0.401 62.540 62.100 0.065 0.000 1.213 111 T CB 2.102 71.002 68.868 0.052 0.000 1.518 111 T HN 0.247 nan 8.240 nan 0.000 0.474 112 T N -0.420 114.172 114.554 0.063 0.000 3.555 112 T HA 0.652 5.001 4.350 -0.003 0.000 0.290 112 T C 0.878 175.608 174.700 0.051 0.000 0.893 112 T CA 0.928 63.067 62.100 0.064 0.000 1.029 112 T CB -0.536 68.341 68.868 0.015 0.000 1.188 112 T HN 1.701 nan 8.240 nan 0.000 0.526 113 A N 0.915 123.702 122.820 -0.055 0.000 6.343 113 A HA 0.101 4.419 4.320 -0.003 0.000 0.266 113 A C -0.752 176.796 177.584 -0.059 0.000 2.062 113 A CA 0.516 52.466 52.037 -0.145 0.000 0.719 113 A CB -1.102 17.600 19.000 -0.497 0.000 1.093 113 A HN 1.068 nan 8.150 nan 0.000 0.380 114 L N -2.292 118.893 121.223 -0.064 0.000 3.007 114 L HA 0.451 4.789 4.340 -0.003 0.000 0.237 114 L C -0.685 176.077 176.870 -0.179 0.000 0.965 114 L CA 0.106 54.890 54.840 -0.093 0.000 1.116 114 L CB 0.977 43.008 42.059 -0.046 0.000 1.491 114 L HN 1.069 nan 8.230 nan 0.000 0.565 115 I N 3.334 123.799 120.570 -0.174 0.000 2.529 115 I HA 0.444 4.612 4.170 -0.003 0.000 0.284 115 I C -0.730 175.170 176.117 -0.363 0.000 1.082 115 I CA 0.613 61.822 61.300 -0.152 0.000 1.406 115 I CB 0.398 38.363 38.000 -0.058 0.000 1.405 115 I HN 0.356 nan 8.210 nan 0.000 0.548 116 F N 6.046 125.979 119.950 -0.027 0.000 2.469 116 F HA 0.485 5.011 4.527 -0.001 0.000 0.332 116 F C 1.175 176.918 175.800 -0.096 0.000 1.103 116 F CA -0.549 57.420 58.000 -0.051 0.000 0.979 116 F CB 1.696 40.679 39.000 -0.028 0.000 1.137 116 F HN 0.553 nan 8.300 nan 0.000 0.463 117 A N 1.102 123.949 122.820 0.045 0.000 2.272 117 A HA -0.112 4.206 4.320 -0.003 0.000 0.213 117 A C 1.871 179.451 177.584 -0.008 0.000 1.183 117 A CA 1.684 53.699 52.037 -0.037 0.000 0.719 117 A CB -0.879 18.096 19.000 -0.042 0.000 0.771 117 A HN 0.735 nan 8.150 nan 0.000 0.484 118 S N -2.703 113.023 115.700 0.044 0.000 2.492 118 S HA 0.415 4.883 4.470 -0.003 0.000 0.218 118 S C 1.282 175.889 174.600 0.012 0.000 1.016 118 S CA 0.934 59.145 58.200 0.018 0.000 0.916 118 S CB 0.057 63.262 63.200 0.009 0.000 0.791 118 S HN 1.805 nan 8.310 nan 0.000 0.513 119 G N 1.842 110.662 108.800 0.034 0.000 2.151 119 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.156 119 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.156 119 G C -0.270 174.666 174.900 0.060 0.000 1.017 119 G CA -0.164 44.948 45.100 0.019 0.000 0.686 119 G HN 0.545 nan 8.290 nan 0.000 0.503 120 K N 1.336 121.801 120.400 0.108 0.000 2.753 120 K HA 0.409 4.727 4.320 -0.003 0.000 0.185 120 K C 1.034 177.763 176.600 0.214 0.000 1.071 120 K CA -0.762 55.584 56.287 0.099 0.000 0.999 120 K CB 0.573 33.080 32.500 0.011 0.000 1.244 120 K HN 0.640 nan 8.250 nan 0.000 0.594 121 M N -1.020 118.710 119.600 0.217 0.000 2.228 121 M HA 0.158 4.636 4.480 -0.003 0.000 0.303 121 M C -0.284 176.144 176.300 0.213 0.000 1.099 121 M CA 0.039 55.493 55.300 0.258 0.000 1.171 121 M CB 0.298 32.920 32.600 0.036 0.000 1.412 121 M HN -0.029 nan 8.290 nan 0.000 0.447 122 V N 2.998 123.053 119.914 0.237 0.000 2.257 122 V HA 0.230 4.348 4.120 -0.003 0.000 0.269 122 V C -0.184 175.913 176.094 0.005 0.000 1.040 122 V CA -0.737 61.643 62.300 0.134 0.000 0.813 122 V CB 0.718 32.677 31.823 0.227 0.000 1.065 122 V HN 0.708 nan 8.190 nan 0.000 0.457 123 V N 4.806 124.686 119.914 -0.056 0.000 2.387 123 V HA 0.270 4.389 4.120 -0.003 0.000 0.260 123 V C 0.808 176.874 176.094 -0.046 0.000 1.054 123 V CA 0.088 62.320 62.300 -0.113 0.000 0.967 123 V CB 0.800 32.527 31.823 -0.159 0.000 1.036 123 V HN 0.948 nan 8.190 nan 0.000 0.481 124 T N 1.423 115.953 114.554 -0.040 0.000 2.786 124 T HA 0.753 5.101 4.350 -0.003 0.000 0.283 124 T C 0.628 175.324 174.700 -0.005 0.000 0.992 124 T CA 0.143 62.233 62.100 -0.016 0.000 0.954 124 T CB 1.762 70.619 68.868 -0.018 0.000 0.934 124 T HN 0.871 nan 8.240 nan 0.000 0.440 125 G N 1.784 110.591 108.800 0.011 0.000 3.751 125 G HA2 0.345 4.303 3.960 -0.003 0.000 0.216 125 G HA3 0.345 4.303 3.960 -0.003 0.000 0.216 125 G C 0.473 175.391 174.900 0.029 0.000 0.911 125 G CA 0.046 45.157 45.100 0.019 0.000 0.869 125 G HN 1.225 nan 8.290 nan 0.000 0.462 126 A N 0.861 123.705 122.820 0.041 0.000 2.586 126 A HA 0.450 4.768 4.320 -0.003 0.000 0.231 126 A C 1.214 178.823 177.584 0.041 0.000 1.055 126 A CA 1.392 53.458 52.037 0.049 0.000 0.756 126 A CB 0.329 19.374 19.000 0.075 0.000 0.988 126 A HN 0.314 nan 8.150 nan 0.000 0.509 127 K N 0.402 120.825 120.400 0.037 0.000 2.314 127 K HA 0.099 4.417 4.320 -0.003 0.000 0.198 127 K C 0.959 177.582 176.600 0.038 0.000 1.045 127 K CA 1.012 57.318 56.287 0.033 0.000 0.988 127 K CB 0.109 32.624 32.500 0.026 0.000 0.783 127 K HN 0.702 nan 8.250 nan 0.000 0.484 128 S N -1.124 114.602 115.700 0.045 0.000 3.952 128 S HA 0.208 4.677 4.470 -0.003 0.000 0.293 128 S C -0.392 174.246 174.600 0.064 0.000 1.090 128 S CA -0.488 57.740 58.200 0.048 0.000 1.264 128 S CB 0.785 64.009 63.200 0.040 0.000 1.393 128 S HN 0.089 nan 8.310 nan 0.000 0.757 129 E N 0.116 120.352 120.200 0.060 0.000 2.474 129 E HA 0.206 4.554 4.350 -0.003 0.000 0.215 129 E C 0.592 177.214 176.600 0.037 0.000 0.867 129 E CA 0.332 56.781 56.400 0.082 0.000 1.135 129 E CB 0.087 29.835 29.700 0.081 0.000 1.147 129 E HN 0.498 nan 8.360 nan 0.000 0.534 130 D N 1.543 121.955 120.400 0.020 0.000 2.088 130 D HA -0.186 4.453 4.640 -0.003 0.000 0.191 130 D C 1.035 177.331 176.300 -0.007 0.000 0.992 130 D CA 1.610 55.609 54.000 -0.002 0.000 0.831 130 D CB -0.289 40.514 40.800 0.006 0.000 0.973 130 D HN 0.059 nan 8.370 nan 0.000 0.447 131 D N 0.062 120.472 120.400 0.016 0.000 2.137 131 D HA -0.179 4.460 4.640 -0.003 0.000 0.189 131 D C 1.973 178.290 176.300 0.029 0.000 0.998 131 D CA 1.583 55.597 54.000 0.023 0.000 0.839 131 D CB -0.589 40.233 40.800 0.036 0.000 0.962 131 D HN -0.012 nan 8.370 nan 0.000 0.446 132 S N -0.843 114.905 115.700 0.079 0.000 2.402 132 S HA -0.207 4.261 4.470 -0.003 0.000 0.233 132 S C 1.724 176.408 174.600 0.140 0.000 1.030 132 S CA 1.306 59.615 58.200 0.182 0.000 1.003 132 S CB -0.146 63.242 63.200 0.314 0.000 0.813 132 S HN 0.146 nan 8.310 nan 0.000 0.477 133 K N -0.133 120.138 120.400 -0.214 0.000 2.062 133 K HA 0.021 4.340 4.320 -0.003 0.000 0.205 133 K C 2.019 178.450 176.600 -0.282 0.000 1.051 133 K CA 0.989 56.827 56.287 -0.750 0.000 0.941 133 K CB -0.167 31.910 32.500 -0.705 0.000 0.719 133 K HN 0.256 nan 8.250 nan 0.000 0.440 134 L N 0.529 121.674 121.223 -0.129 0.000 2.131 134 L HA -0.001 4.338 4.340 -0.003 0.000 0.206 134 L C 2.165 179.015 176.870 -0.033 0.000 1.087 134 L CA 1.438 56.240 54.840 -0.062 0.000 0.767 134 L CB -0.401 41.642 42.059 -0.025 0.000 0.917 134 L HN 0.186 nan 8.230 nan 0.000 0.441 135 A N -0.964 121.856 122.820 -0.001 0.000 1.903 135 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 135 A C 2.323 179.900 177.584 -0.010 0.000 1.191 135 A CA 2.549 54.613 52.037 0.045 0.000 0.638 135 A CB -1.010 18.011 19.000 0.034 0.000 0.823 135 A HN 0.524 nan 8.150 nan 0.000 0.451 136 S N -1.178 114.452 115.700 -0.116 0.000 2.522 136 S HA 0.029 4.498 4.470 -0.003 0.000 0.227 136 S C 1.778 176.103 174.600 -0.458 0.000 0.986 136 S CA 0.656 58.694 58.200 -0.270 0.000 0.929 136 S CB -0.099 63.044 63.200 -0.095 0.000 0.769 136 S HN 0.574 nan 8.310 nan 0.000 0.529 137 R N 1.184 121.458 120.500 -0.376 0.000 2.240 137 R HA 0.184 4.522 4.340 -0.003 0.000 0.203 137 R C 1.717 177.953 176.300 -0.108 0.000 1.011 137 R CA 0.569 56.456 56.100 -0.355 0.000 1.007 137 R CB 0.078 30.298 30.300 -0.134 0.000 0.911 137 R HN 0.266 nan 8.270 nan 0.000 0.468 138 K N -0.711 119.707 120.400 0.031 0.000 2.361 138 K HA -0.019 4.299 4.320 -0.003 0.000 0.196 138 K C 0.823 177.465 176.600 0.070 0.000 1.039 138 K CA 0.652 56.978 56.287 0.067 0.000 1.001 138 K CB 0.370 32.913 32.500 0.072 0.000 0.795 138 K HN 0.174 nan 8.250 nan 0.000 0.495 139 Y N 0.007 120.243 120.300 -0.107 0.000 2.517 139 Y HA 0.122 4.671 4.550 -0.003 0.000 0.281 139 Y C 2.007 177.860 175.900 -0.078 0.000 1.125 139 Y CA -0.081 57.972 58.100 -0.078 0.000 1.283 139 Y CB -0.112 38.301 38.460 -0.079 0.000 1.042 139 Y HN -0.017 nan 8.280 nan 0.000 0.547 140 A N -0.609 122.236 122.820 0.040 0.000 2.218 140 A HA 0.048 4.366 4.320 -0.003 0.000 0.209 140 A C 2.084 179.681 177.584 0.022 0.000 1.168 140 A CA 0.597 52.633 52.037 -0.002 0.000 0.804 140 A CB -0.163 18.778 19.000 -0.099 0.000 0.834 140 A HN 0.170 nan 8.150 nan 0.000 0.482 141 R N -0.143 120.364 120.500 0.011 0.000 2.175 141 R HA 0.316 4.654 4.340 -0.003 0.000 0.202 141 R C 1.499 177.805 176.300 0.010 0.000 1.018 141 R CA 0.862 56.969 56.100 0.011 0.000 1.029 141 R CB -0.537 29.762 30.300 -0.001 0.000 0.959 141 R HN 0.514 nan 8.270 nan 0.000 0.480 142 I N -0.321 120.244 120.570 -0.007 0.000 2.162 142 I HA -0.166 4.003 4.170 -0.003 0.000 0.238 142 I C 1.833 177.980 176.117 0.051 0.000 1.076 142 I CA 1.113 62.408 61.300 -0.008 0.000 1.353 142 I CB -0.221 37.731 38.000 -0.080 0.000 1.063 142 I HN 0.008 nan 8.210 nan 0.000 0.408 143 I N 0.397 121.012 120.570 0.076 0.000 2.335 143 I HA -0.319 3.850 4.170 -0.003 0.000 0.251 143 I C 2.637 178.882 176.117 0.212 0.000 1.129 143 I CA 1.448 62.846 61.300 0.164 0.000 1.402 143 I CB -0.301 37.745 38.000 0.077 0.000 1.069 143 I HN 0.311 nan 8.210 nan 0.000 0.424 144 Q N 0.275 120.146 119.800 0.117 0.000 2.016 144 Q HA -0.229 4.110 4.340 -0.003 0.000 0.200 144 Q C 2.180 178.210 176.000 0.050 0.000 0.978 144 Q CA 1.398 57.255 55.803 0.090 0.000 0.833 144 Q CB -0.078 28.698 28.738 0.063 0.000 0.895 144 Q HN 0.352 nan 8.270 nan 0.000 0.427 145 K N 0.202 120.622 120.400 0.033 0.000 2.439 145 K HA -0.048 4.270 4.320 -0.003 0.000 0.197 145 K C 1.616 178.206 176.600 -0.017 0.000 1.041 145 K CA 0.210 56.501 56.287 0.007 0.000 0.970 145 K CB 0.146 32.651 32.500 0.009 0.000 0.773 145 K HN 0.139 nan 8.250 nan 0.000 0.479 146 I N -1.273 119.288 120.570 -0.014 0.000 2.716 146 I HA -0.069 4.099 4.170 -0.003 0.000 0.222 146 I C 1.700 177.665 176.117 -0.253 0.000 1.055 146 I CA 1.344 62.573 61.300 -0.119 0.000 1.397 146 I CB -0.023 37.944 38.000 -0.054 0.000 1.230 146 I HN 0.162 nan 8.210 nan 0.000 0.412 147 G N -0.758 107.791 108.800 -0.418 0.000 4.250 147 G HA2 0.306 4.264 3.960 -0.003 0.000 0.242 147 G HA3 0.306 4.264 3.960 -0.003 0.000 0.242 147 G C -0.279 174.268 174.900 -0.589 0.000 1.075 147 G CA -0.231 44.539 45.100 -0.550 0.000 0.846 147 G HN 0.100 nan 8.290 nan 0.000 0.445 148 F N 0.370 120.294 119.950 -0.042 0.000 2.470 148 F HA 0.724 5.249 4.527 -0.004 0.000 0.329 148 F C 1.305 177.101 175.800 -0.008 0.000 1.072 148 F CA -0.522 57.464 58.000 -0.022 0.000 0.989 148 F CB 1.758 40.746 39.000 -0.019 0.000 1.193 148 F HN 0.039 nan 8.300 nan 0.000 0.481 149 A N 2.301 125.239 122.820 0.195 0.000 1.889 149 A HA 0.410 4.729 4.320 -0.003 0.000 0.209 149 A C 0.841 178.498 177.584 0.122 0.000 1.315 149 A CA 0.707 52.815 52.037 0.118 0.000 0.611 149 A CB -1.304 17.749 19.000 0.089 0.000 0.950 149 A HN 1.813 nan 8.150 nan 0.000 0.477 150 A N -1.493 121.389 122.820 0.105 0.000 1.524 150 A HA -0.030 4.288 4.320 -0.003 0.000 0.196 150 A C 0.035 177.678 177.584 0.099 0.000 1.263 150 A CA 1.050 53.140 52.037 0.089 0.000 0.624 150 A CB -1.609 17.434 19.000 0.071 0.000 1.151 150 A HN 0.616 nan 8.150 nan 0.000 0.179 151 K N 0.589 121.053 120.400 0.106 0.000 2.318 151 K HA 0.751 5.069 4.320 -0.003 0.000 0.243 151 K C 0.215 176.951 176.600 0.227 0.000 1.047 151 K CA 0.019 56.389 56.287 0.138 0.000 0.937 151 K CB 0.374 32.938 32.500 0.106 0.000 1.225 151 K HN 0.784 nan 8.250 nan 0.000 0.506 152 F N 1.938 121.916 119.950 0.045 0.000 2.359 152 F HA 0.281 4.807 4.527 -0.001 0.000 0.370 152 F C -0.735 175.100 175.800 0.058 0.000 1.077 152 F CA -0.687 57.347 58.000 0.055 0.000 1.136 152 F CB 0.447 39.476 39.000 0.048 0.000 1.387 152 F HN 0.440 nan 8.300 nan 0.000 0.468 153 T N 0.644 115.343 114.554 0.242 0.000 2.888 153 T HA 0.285 4.633 4.350 -0.003 0.000 0.284 153 T C -0.702 174.024 174.700 0.044 0.000 1.017 153 T CA -0.784 61.337 62.100 0.035 0.000 1.022 153 T CB 1.624 70.523 68.868 0.052 0.000 1.013 153 T HN 0.565 nan 8.240 nan 0.000 0.465 154 D N 0.627 121.004 120.400 -0.038 0.000 3.038 154 D HA -0.204 4.434 4.640 -0.003 0.000 0.229 154 D C -0.780 175.561 176.300 0.069 0.000 1.182 154 D CA 0.289 54.287 54.000 -0.003 0.000 0.852 154 D CB -1.186 39.615 40.800 0.002 0.000 0.932 154 D HN 0.647 nan 8.370 nan 0.000 0.406 155 F N 1.688 121.585 119.950 -0.088 0.000 2.494 155 F HA 0.173 4.698 4.527 -0.004 0.000 0.351 155 F C 0.669 176.484 175.800 0.025 0.000 1.205 155 F CA -0.089 57.942 58.000 0.051 0.000 1.125 155 F CB 0.328 39.360 39.000 0.053 0.000 1.268 155 F HN -0.043 nan 8.300 nan 0.000 0.593 156 K N 6.806 126.959 120.400 -0.412 0.000 2.185 156 K HA 0.461 4.780 4.320 -0.003 0.000 0.269 156 K C -0.734 175.531 176.600 -0.559 0.000 0.987 156 K CA -0.745 55.321 56.287 -0.369 0.000 0.865 156 K CB 1.160 33.550 32.500 -0.182 0.000 1.090 156 K HN 0.607 nan 8.250 nan 0.000 0.450 157 I N 4.959 125.270 120.570 -0.432 0.000 2.297 157 I HA 0.014 4.182 4.170 -0.003 0.000 0.291 157 I C 1.107 177.124 176.117 -0.167 0.000 1.033 157 I CA -0.341 60.770 61.300 -0.315 0.000 1.253 157 I CB 1.535 39.425 38.000 -0.183 0.000 1.396 157 I HN 0.599 nan 8.210 nan 0.000 0.476 158 Q N 4.185 123.900 119.800 -0.141 0.000 2.062 158 Q HA 0.083 4.422 4.340 -0.003 0.000 0.196 158 Q C 0.476 176.441 176.000 -0.058 0.000 0.967 158 Q CA 1.134 56.884 55.803 -0.089 0.000 0.832 158 Q CB 0.041 28.732 28.738 -0.077 0.000 0.899 158 Q HN 0.650 nan 8.270 nan 0.000 0.442 159 N N -0.470 118.200 118.700 -0.050 0.000 2.242 159 N HA 0.459 5.197 4.740 -0.003 0.000 0.292 159 N C -1.406 174.093 175.510 -0.019 0.000 1.125 159 N CA -0.282 52.751 53.050 -0.027 0.000 0.783 159 N CB 1.763 40.241 38.487 -0.015 0.000 1.558 159 N HN -0.089 nan 8.380 nan 0.000 0.472 160 I N 1.683 122.247 120.570 -0.010 0.000 2.608 160 I HA 0.433 4.602 4.170 -0.003 0.000 0.295 160 I C -0.424 175.701 176.117 0.013 0.000 1.049 160 I CA -0.989 60.310 61.300 -0.002 0.000 1.063 160 I CB 2.192 40.181 38.000 -0.018 0.000 1.248 160 I HN 0.137 nan 8.210 nan 0.000 0.424 161 V N 2.875 122.802 119.914 0.023 0.000 2.769 161 V HA 0.854 4.972 4.120 -0.003 0.000 0.312 161 V C 0.365 176.486 176.094 0.045 0.000 1.058 161 V CA -0.384 61.940 62.300 0.039 0.000 0.952 161 V CB 1.926 33.773 31.823 0.040 0.000 1.019 161 V HN 0.962 nan 8.190 nan 0.000 0.445 162 G N 1.046 109.882 108.800 0.059 0.000 2.730 162 G HA2 0.857 4.816 3.960 -0.003 0.000 0.289 162 G HA3 0.857 4.816 3.960 -0.003 0.000 0.289 162 G C -0.844 174.084 174.900 0.047 0.000 1.341 162 G CA -0.004 45.130 45.100 0.056 0.000 0.932 162 G HN 1.275 nan 8.290 nan 0.000 0.481 163 S N -2.458 113.244 115.700 0.003 0.000 2.645 163 S HA 0.729 5.197 4.470 -0.003 0.000 0.268 163 S C -0.524 174.019 174.600 -0.095 0.000 1.110 163 S CA -0.127 58.068 58.200 -0.008 0.000 0.823 163 S CB 0.907 64.116 63.200 0.015 0.000 1.091 163 S HN 2.518 nan 8.310 nan 0.000 0.466 164 C N -0.571 118.683 119.300 -0.076 0.000 3.076 164 C HA 0.806 5.265 4.460 -0.003 0.000 0.324 164 C C -2.049 172.920 174.990 -0.035 0.000 1.360 164 C CA -0.393 58.558 59.018 -0.113 0.000 1.210 164 C CB 0.179 27.745 27.740 -0.289 0.000 1.407 164 C HN 1.259 nan 8.230 nan 0.000 0.433 165 D N -0.093 120.286 120.400 -0.036 0.000 2.549 165 D HA 0.529 5.167 4.640 -0.003 0.000 0.251 165 D C 0.721 176.995 176.300 -0.043 0.000 1.153 165 D CA -0.208 53.775 54.000 -0.027 0.000 0.861 165 D CB 1.902 42.676 40.800 -0.042 0.000 1.207 165 D HN 1.386 nan 8.370 nan 0.000 0.543 166 V N 1.478 121.336 119.914 -0.092 0.000 3.510 166 V HA 0.124 4.242 4.120 -0.003 0.000 0.270 166 V C 0.810 176.496 176.094 -0.680 0.000 1.201 166 V CA 0.471 62.601 62.300 -0.283 0.000 1.166 166 V CB -1.311 30.281 31.823 -0.385 0.000 0.825 166 V HN 0.821 nan 8.190 nan 0.000 0.484 167 K N 0.057 120.226 120.400 -0.384 0.000 3.281 167 K HA -0.198 4.121 4.320 -0.003 0.000 0.295 167 K C -0.305 176.206 176.600 -0.148 0.000 1.233 167 K CA 1.243 57.396 56.287 -0.223 0.000 0.866 167 K CB -2.185 30.255 32.500 -0.101 0.000 1.265 167 K HN 0.852 nan 8.250 nan 0.000 0.482 168 F N -3.207 116.765 119.950 0.037 0.000 2.654 168 F HA 0.604 5.130 4.527 -0.002 0.000 0.308 168 F C -3.034 172.772 175.800 0.009 0.000 1.108 168 F CA -3.517 54.493 58.000 0.017 0.000 0.957 168 F CB 0.411 39.414 39.000 0.005 0.000 1.309 168 F HN -0.347 nan 8.300 nan 0.000 0.446 169 P HA 0.306 nan 4.420 nan 0.000 0.266 169 P C -0.670 176.751 177.300 0.201 0.000 1.195 169 P CA 0.301 63.506 63.100 0.175 0.000 0.768 169 P CB 0.650 32.413 31.700 0.105 0.000 0.838 170 I N 2.863 123.516 120.570 0.138 0.000 2.447 170 I HA 0.318 4.487 4.170 -0.003 0.000 0.287 170 I C 0.733 176.870 176.117 0.032 0.000 1.023 170 I CA -1.171 60.190 61.300 0.101 0.000 1.083 170 I CB 1.756 39.813 38.000 0.095 0.000 1.245 170 I HN 0.315 nan 8.210 nan 0.000 0.434 171 R N 6.591 127.112 120.500 0.035 0.000 2.543 171 R HA 0.363 4.701 4.340 -0.003 0.000 0.277 171 R C -0.515 175.735 176.300 -0.083 0.000 1.074 171 R CA -0.029 56.076 56.100 0.008 0.000 1.076 171 R CB 0.788 31.126 30.300 0.063 0.000 0.993 171 R HN 0.714 nan 8.270 nan 0.000 0.459 172 L N 1.234 122.333 121.223 -0.208 0.000 2.803 172 L HA 0.102 4.440 4.340 -0.003 0.000 0.246 172 L C 1.802 178.353 176.870 -0.531 0.000 1.100 172 L CA -0.233 54.322 54.840 -0.475 0.000 0.919 172 L CB -0.186 41.413 42.059 -0.765 0.000 1.285 172 L HN 0.816 nan 8.230 nan 0.000 0.522 173 E N 1.513 121.541 120.200 -0.285 0.000 2.409 173 E HA -0.080 4.268 4.350 -0.003 0.000 0.198 173 E C 1.519 178.147 176.600 0.046 0.000 1.024 173 E CA 1.421 57.787 56.400 -0.057 0.000 0.861 173 E CB 0.091 29.832 29.700 0.068 0.000 0.788 173 E HN 0.386 nan 8.360 nan 0.000 0.521 174 G N 0.996 109.837 108.800 0.069 0.000 2.724 174 G HA2 0.041 4.000 3.960 -0.003 0.000 0.205 174 G HA3 0.041 4.000 3.960 -0.003 0.000 0.205 174 G C 1.528 176.565 174.900 0.228 0.000 1.112 174 G CA -0.004 45.247 45.100 0.253 0.000 0.793 174 G HN 0.200 nan 8.290 nan 0.000 0.526 175 L N 1.098 122.182 121.223 -0.231 0.000 2.079 175 L HA -0.040 4.298 4.340 -0.003 0.000 0.210 175 L C 3.053 179.791 176.870 -0.221 0.000 1.081 175 L CA 1.376 55.776 54.840 -0.732 0.000 0.752 175 L CB -0.037 41.567 42.059 -0.759 0.000 0.896 175 L HN 0.272 nan 8.230 nan 0.000 0.433 176 A N -1.055 121.734 122.820 -0.053 0.000 2.172 176 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 176 A C 1.869 179.562 177.584 0.182 0.000 1.154 176 A CA 1.232 53.320 52.037 0.086 0.000 0.701 176 A CB -0.653 18.428 19.000 0.136 0.000 0.789 176 A HN 0.577 nan 8.150 nan 0.000 0.465 177 F N -0.011 119.988 119.950 0.082 0.000 2.104 177 F HA 0.071 4.596 4.527 -0.003 0.000 0.288 177 F C 2.488 178.384 175.800 0.159 0.000 1.107 177 F CA 1.602 59.674 58.000 0.120 0.000 1.208 177 F CB -0.852 38.228 39.000 0.134 0.000 1.033 177 F HN 0.134 nan 8.300 nan 0.000 0.478 178 S N -0.541 114.906 115.700 -0.422 0.000 2.336 178 S HA -0.160 4.308 4.470 -0.003 0.000 0.214 178 S C 1.684 176.281 174.600 -0.005 0.000 1.032 178 S CA 1.145 59.090 58.200 -0.426 0.000 1.001 178 S CB -0.840 62.420 63.200 0.101 0.000 0.953 178 S HN 0.579 nan 8.310 nan 0.000 0.430 179 H N 0.007 119.051 119.070 -0.042 0.000 2.610 179 H HA 0.216 4.770 4.556 -0.003 0.000 0.302 179 H C 1.429 176.906 175.328 0.247 0.000 1.063 179 H CA 0.127 56.276 56.048 0.169 0.000 1.159 179 H CB -0.263 29.567 29.762 0.112 0.000 1.427 179 H HN 0.505 nan 8.280 nan 0.000 0.553 180 G N 0.446 109.357 108.800 0.184 0.000 2.920 180 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.208 180 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.208 180 G C 1.593 176.526 174.900 0.056 0.000 1.159 180 G CA 0.447 45.625 45.100 0.129 0.000 0.784 180 G HN 0.342 nan 8.290 nan 0.000 0.535 181 T N -1.635 112.922 114.554 0.005 0.000 3.067 181 T HA 0.090 4.439 4.350 -0.003 0.000 0.261 181 T C 1.547 175.988 174.700 -0.433 0.000 1.110 181 T CA 0.302 62.254 62.100 -0.247 0.000 1.113 181 T CB -0.248 68.376 68.868 -0.408 0.000 0.917 181 T HN 0.193 nan 8.240 nan 0.000 0.499 182 F N 1.100 120.953 119.950 -0.161 0.000 2.704 182 F HA 0.493 5.019 4.527 -0.003 0.000 0.304 182 F C 1.039 176.679 175.800 -0.267 0.000 1.094 182 F CA -0.798 57.017 58.000 -0.309 0.000 1.275 182 F CB 0.275 38.893 39.000 -0.638 0.000 1.073 182 F HN -0.012 nan 8.300 nan 0.000 0.586 183 S N -0.721 115.022 115.700 0.073 0.000 2.607 183 S HA 0.661 5.130 4.470 -0.003 0.000 0.303 183 S C -0.463 174.190 174.600 0.088 0.000 1.086 183 S CA -0.615 57.648 58.200 0.106 0.000 0.995 183 S CB 1.991 65.303 63.200 0.188 0.000 1.084 183 S HN -0.066 nan 8.310 nan 0.000 0.507 184 S N 1.688 117.456 115.700 0.113 0.000 2.737 184 S HA 0.462 4.930 4.470 -0.003 0.000 0.269 184 S C -2.065 172.644 174.600 0.180 0.000 1.150 184 S CA -0.447 57.820 58.200 0.112 0.000 1.077 184 S CB 0.454 63.688 63.200 0.057 0.000 1.075 184 S HN 0.617 nan 8.310 nan 0.000 0.476 185 Y N 4.135 124.464 120.300 0.049 0.000 2.363 185 Y HA 0.500 5.048 4.550 -0.003 0.000 0.325 185 Y C -0.808 175.125 175.900 0.055 0.000 0.984 185 Y CA -0.619 57.513 58.100 0.053 0.000 1.248 185 Y CB 0.909 39.393 38.460 0.039 0.000 1.116 185 Y HN 0.477 nan 8.280 nan 0.000 0.470 186 E N 8.037 128.009 120.200 -0.381 0.000 2.114 186 E HA 0.231 4.579 4.350 -0.003 0.000 0.266 186 E C -2.461 173.797 176.600 -0.569 0.000 0.896 186 E CA -1.911 54.257 56.400 -0.387 0.000 0.750 186 E CB 1.841 31.458 29.700 -0.138 0.000 1.121 186 E HN 0.504 nan 8.360 nan 0.000 0.413 187 P HA -0.175 nan 4.420 nan 0.000 0.213 187 P C 0.839 178.023 177.300 -0.192 0.000 1.170 187 P CA 1.256 64.051 63.100 -0.507 0.000 0.898 187 P CB 0.393 31.968 31.700 -0.209 0.000 0.787 188 E N -1.107 119.026 120.200 -0.112 0.000 2.489 188 E HA 0.026 4.374 4.350 -0.003 0.000 0.193 188 E C 1.778 178.371 176.600 -0.013 0.000 1.057 188 E CA 0.059 56.434 56.400 -0.041 0.000 0.866 188 E CB -0.462 29.225 29.700 -0.022 0.000 0.916 188 E HN 0.286 nan 8.360 nan 0.000 0.500 189 L N -0.892 120.321 121.223 -0.018 0.000 2.084 189 L HA 0.179 4.517 4.340 -0.003 0.000 0.202 189 L C 0.141 177.110 176.870 0.165 0.000 1.074 189 L CA 0.981 55.849 54.840 0.047 0.000 0.757 189 L CB 0.421 42.493 42.059 0.023 0.000 0.918 189 L HN -0.034 nan 8.230 nan 0.000 0.444 190 F N 0.195 120.118 119.950 -0.045 0.000 2.722 190 F HA 0.427 4.952 4.527 -0.004 0.000 0.336 190 F C -2.263 173.555 175.800 0.031 0.000 1.216 190 F CA -1.905 56.106 58.000 0.019 0.000 1.065 190 F CB 1.122 40.140 39.000 0.029 0.000 1.325 190 F HN -0.165 nan 8.300 nan 0.000 0.524 191 P HA 0.047 nan 4.420 nan 0.000 0.228 191 P C 0.629 177.885 177.300 -0.073 0.000 1.151 191 P CA 0.754 63.767 63.100 -0.144 0.000 0.770 191 P CB 0.104 31.749 31.700 -0.091 0.000 0.786 192 G N 0.322 108.863 108.800 -0.432 0.000 2.476 192 G HA2 0.440 4.398 3.960 -0.003 0.000 0.286 192 G HA3 0.440 4.398 3.960 -0.003 0.000 0.286 192 G C -1.207 173.750 174.900 0.095 0.000 1.177 192 G CA -0.534 44.290 45.100 -0.460 0.000 0.870 192 G HN 0.233 nan 8.290 nan 0.000 0.528 193 L N 1.291 122.502 121.223 -0.020 0.000 2.287 193 L HA 0.593 4.931 4.340 -0.003 0.000 0.287 193 L C -0.465 176.449 176.870 0.074 0.000 1.022 193 L CA -0.744 54.175 54.840 0.130 0.000 0.814 193 L CB 0.998 43.016 42.059 -0.068 0.000 1.217 193 L HN 0.381 nan 8.230 nan 0.000 0.420 194 I N 5.463 126.118 120.570 0.141 0.000 2.337 194 I HA 0.142 4.311 4.170 -0.003 0.000 0.291 194 I C -0.961 175.254 176.117 0.163 0.000 1.046 194 I CA -0.134 61.235 61.300 0.115 0.000 1.324 194 I CB 0.462 38.505 38.000 0.073 0.000 1.409 194 I HN 0.538 nan 8.210 nan 0.000 0.494 195 Y N 6.536 126.851 120.300 0.025 0.000 2.369 195 Y HA 0.444 4.992 4.550 -0.003 0.000 0.337 195 Y C 0.140 176.080 175.900 0.068 0.000 0.961 195 Y CA -0.933 57.193 58.100 0.043 0.000 1.186 195 Y CB 0.664 39.126 38.460 0.003 0.000 1.139 195 Y HN 0.436 nan 8.280 nan 0.000 0.494 196 R N 6.128 126.515 120.500 -0.189 0.000 2.296 196 R HA 0.286 4.624 4.340 -0.003 0.000 0.327 196 R C -0.811 175.397 176.300 -0.153 0.000 1.137 196 R CA -0.061 55.973 56.100 -0.111 0.000 1.020 196 R CB -0.141 30.116 30.300 -0.072 0.000 1.110 196 R HN 0.825 nan 8.270 nan 0.000 0.499 197 M N 4.232 123.811 119.600 -0.036 0.000 2.277 197 M HA 0.156 4.634 4.480 -0.003 0.000 0.350 197 M C 0.637 176.978 176.300 0.068 0.000 1.180 197 M CA -0.353 54.972 55.300 0.042 0.000 1.103 197 M CB 1.381 34.078 32.600 0.161 0.000 1.577 197 M HN 0.476 nan 8.290 nan 0.000 0.459 198 V N 0.643 120.615 119.914 0.097 0.000 2.581 198 V HA 0.258 4.377 4.120 -0.003 0.000 0.240 198 V C 0.624 176.756 176.094 0.063 0.000 1.054 198 V CA 0.685 63.029 62.300 0.073 0.000 1.076 198 V CB -0.456 31.418 31.823 0.085 0.000 0.748 198 V HN 0.817 nan 8.190 nan 0.000 0.474 199 K N 2.268 122.713 120.400 0.075 0.000 2.579 199 K HA 0.495 4.813 4.320 -0.003 0.000 0.225 199 K C -2.805 173.835 176.600 0.067 0.000 0.992 199 K CA -1.545 54.779 56.287 0.061 0.000 1.018 199 K CB 1.735 34.270 32.500 0.057 0.000 1.249 199 K HN 0.365 nan 8.250 nan 0.000 0.489 200 P HA 0.182 nan 4.420 nan 0.000 0.280 200 P C -1.072 176.263 177.300 0.057 0.000 1.272 200 P CA -0.766 62.365 63.100 0.052 0.000 0.819 200 P CB 0.738 32.463 31.700 0.042 0.000 1.122 201 K N 1.637 122.063 120.400 0.042 0.000 2.199 201 K HA 0.194 4.513 4.320 -0.003 0.000 0.226 201 K C -0.837 175.789 176.600 0.043 0.000 1.237 201 K CA 0.013 56.324 56.287 0.039 0.000 1.170 201 K CB -1.331 31.182 32.500 0.022 0.000 1.418 201 K HN 0.380 nan 8.250 nan 0.000 0.255 202 I N 2.428 123.037 120.570 0.065 0.000 2.447 202 I HA 0.168 4.337 4.170 -0.003 0.000 0.287 202 I C -0.374 175.802 176.117 0.099 0.000 1.023 202 I CA -1.151 60.193 61.300 0.074 0.000 1.083 202 I CB 2.045 40.094 38.000 0.081 0.000 1.245 202 I HN -0.124 nan 8.210 nan 0.000 0.434 203 V N 7.077 127.042 119.914 0.085 0.000 2.408 203 V HA 0.273 4.391 4.120 -0.003 0.000 0.267 203 V C 0.124 176.293 176.094 0.125 0.000 1.047 203 V CA -0.322 62.036 62.300 0.097 0.000 0.937 203 V CB 0.906 32.765 31.823 0.060 0.000 0.999 203 V HN 0.409 nan 8.190 nan 0.000 0.472 204 L N 6.437 127.763 121.223 0.171 0.000 2.334 204 L HA 0.538 4.876 4.340 -0.003 0.000 0.277 204 L C -0.402 176.546 176.870 0.130 0.000 1.075 204 L CA -0.177 54.762 54.840 0.166 0.000 0.804 204 L CB 1.061 43.227 42.059 0.179 0.000 1.174 204 L HN 0.391 nan 8.230 nan 0.000 0.438 205 L N 4.260 125.549 121.223 0.109 0.000 2.316 205 L HA 0.453 4.792 4.340 -0.003 0.000 0.280 205 L C -0.727 176.080 176.870 -0.105 0.000 1.006 205 L CA -0.019 54.818 54.840 -0.004 0.000 0.836 205 L CB 1.271 43.385 42.059 0.092 0.000 1.221 205 L HN 0.365 nan 8.230 nan 0.000 0.418 206 I N 3.773 124.212 120.570 -0.218 0.000 2.337 206 I HA 0.295 4.464 4.170 -0.003 0.000 0.285 206 I C -0.170 175.803 176.117 -0.240 0.000 1.041 206 I CA -0.229 60.984 61.300 -0.144 0.000 1.199 206 I CB 0.000 37.925 38.000 -0.125 0.000 1.370 206 I HN 0.301 nan 8.210 nan 0.000 0.470 207 F N 3.827 123.796 119.950 0.031 0.000 2.370 207 F HA 0.272 4.798 4.527 -0.001 0.000 0.324 207 F C 1.734 177.531 175.800 -0.004 0.000 1.116 207 F CA -0.481 57.522 58.000 0.005 0.000 1.123 207 F CB 0.891 39.885 39.000 -0.011 0.000 1.238 207 F HN 0.143 nan 8.300 nan 0.000 0.536 208 V N 0.481 120.506 119.914 0.185 0.000 2.324 208 V HA -0.323 3.796 4.120 -0.003 0.000 0.250 208 V C 2.195 178.347 176.094 0.097 0.000 1.060 208 V CA 2.346 64.707 62.300 0.101 0.000 1.042 208 V CB -1.165 30.714 31.823 0.093 0.000 0.650 208 V HN 0.919 nan 8.190 nan 0.000 0.450 209 S N 0.247 116.009 115.700 0.104 0.000 2.382 209 S HA 0.074 4.542 4.470 -0.003 0.000 0.228 209 S C 1.686 176.327 174.600 0.069 0.000 1.027 209 S CA 1.469 59.712 58.200 0.071 0.000 0.991 209 S CB 0.104 63.328 63.200 0.040 0.000 0.823 209 S HN 1.368 nan 8.310 nan 0.000 0.469 210 G N -0.081 108.770 108.800 0.085 0.000 2.200 210 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.145 210 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.145 210 G C -0.277 174.654 174.900 0.052 0.000 1.021 210 G CA -0.390 44.735 45.100 0.042 0.000 0.720 210 G HN 0.524 nan 8.290 nan 0.000 0.494 211 K N 0.876 121.347 120.400 0.118 0.000 2.183 211 K HA 0.657 4.975 4.320 -0.003 0.000 0.274 211 K C 0.021 176.791 176.600 0.283 0.000 1.009 211 K CA -0.615 55.753 56.287 0.136 0.000 0.888 211 K CB 1.209 33.740 32.500 0.052 0.000 1.078 211 K HN 0.100 nan 8.250 nan 0.000 0.459 212 I N 3.464 124.172 120.570 0.230 0.000 2.433 212 I HA 0.266 4.435 4.170 -0.003 0.000 0.292 212 I C -0.182 176.077 176.117 0.236 0.000 1.001 212 I CA -1.017 60.438 61.300 0.258 0.000 1.119 212 I CB 1.442 39.588 38.000 0.244 0.000 1.289 212 I HN 0.235 nan 8.210 nan 0.000 0.438 213 V N 7.107 127.195 119.914 0.290 0.000 2.407 213 V HA 0.306 4.425 4.120 -0.003 0.000 0.278 213 V C 0.488 176.688 176.094 0.176 0.000 1.037 213 V CA -0.351 62.086 62.300 0.228 0.000 0.900 213 V CB 2.078 34.080 31.823 0.298 0.000 0.983 213 V HN 0.565 nan 8.190 nan 0.000 0.459 214 L N 4.389 125.695 121.223 0.138 0.000 3.168 214 L HA 0.278 4.617 4.340 -0.003 0.000 0.277 214 L C 0.905 177.835 176.870 0.101 0.000 1.308 214 L CA 0.084 55.004 54.840 0.132 0.000 0.976 214 L CB 0.790 42.937 42.059 0.147 0.000 1.383 214 L HN 0.831 nan 8.230 nan 0.000 0.572 215 T N -1.643 112.966 114.554 0.092 0.000 2.940 215 T HA 0.430 4.778 4.350 -0.003 0.000 0.309 215 T C 1.003 175.737 174.700 0.056 0.000 1.056 215 T CA 1.011 63.150 62.100 0.065 0.000 1.137 215 T CB 1.091 69.996 68.868 0.062 0.000 0.976 215 T HN 0.656 nan 8.240 nan 0.000 0.547 216 G N 2.868 111.690 108.800 0.037 0.000 4.386 216 G HA2 0.297 4.256 3.960 -0.003 0.000 0.185 216 G HA3 0.297 4.256 3.960 -0.003 0.000 0.185 216 G C 0.347 175.255 174.900 0.013 0.000 1.725 216 G CA 0.177 45.294 45.100 0.028 0.000 0.941 216 G HN 1.158 nan 8.290 nan 0.000 0.315 217 A N 0.365 123.192 122.820 0.012 0.000 2.346 217 A HA 0.712 5.030 4.320 -0.003 0.000 0.252 217 A C 0.931 178.502 177.584 -0.021 0.000 1.089 217 A CA 1.111 53.145 52.037 -0.005 0.000 0.797 217 A CB 0.542 19.537 19.000 -0.008 0.000 1.047 217 A HN 0.393 nan 8.150 nan 0.000 0.494 218 K N -0.671 119.712 120.400 -0.028 0.000 2.367 218 K HA 0.137 4.456 4.320 -0.003 0.000 0.195 218 K C 0.240 176.816 176.600 -0.040 0.000 1.060 218 K CA 0.442 56.707 56.287 -0.037 0.000 1.022 218 K CB 0.545 33.022 32.500 -0.039 0.000 0.894 218 K HN 0.679 nan 8.250 nan 0.000 0.540 219 Q N 0.308 120.080 119.800 -0.047 0.000 2.309 219 Q HA 0.270 4.609 4.340 -0.003 0.000 0.264 219 Q C 0.256 176.183 176.000 -0.122 0.000 1.008 219 Q CA -0.372 55.393 55.803 -0.064 0.000 0.853 219 Q CB 2.209 30.918 28.738 -0.049 0.000 1.314 219 Q HN 0.043 nan 8.270 nan 0.000 0.448 220 R N 1.610 122.003 120.500 -0.178 0.000 2.081 220 R HA -0.189 4.150 4.340 -0.003 0.000 0.235 220 R C 0.923 176.869 176.300 -0.591 0.000 1.131 220 R CA 1.971 57.844 56.100 -0.377 0.000 0.960 220 R CB 0.303 30.395 30.300 -0.348 0.000 0.856 220 R HN 0.652 nan 8.270 nan 0.000 0.436 221 E N 0.544 120.543 120.200 -0.335 0.000 2.118 221 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 221 E C 1.792 178.339 176.600 -0.089 0.000 0.992 221 E CA 1.536 57.826 56.400 -0.184 0.000 0.804 221 E CB -0.082 29.589 29.700 -0.048 0.000 0.741 221 E HN 0.486 nan 8.360 nan 0.000 0.458 222 E N 0.703 120.853 120.200 -0.084 0.000 2.013 222 E HA -0.219 4.129 4.350 -0.003 0.000 0.202 222 E C 2.161 178.768 176.600 0.011 0.000 1.018 222 E CA 1.341 57.729 56.400 -0.020 0.000 0.834 222 E CB -0.305 29.382 29.700 -0.022 0.000 0.770 222 E HN 0.222 nan 8.360 nan 0.000 0.459 223 I N 0.575 121.123 120.570 -0.037 0.000 2.143 223 I HA -0.339 3.829 4.170 -0.003 0.000 0.245 223 I C 2.413 178.657 176.117 0.212 0.000 1.068 223 I CA 1.377 62.708 61.300 0.050 0.000 1.326 223 I CB -0.462 37.535 38.000 -0.004 0.000 1.028 223 I HN 0.219 nan 8.210 nan 0.000 0.412 224 Y N 1.012 121.356 120.300 0.072 0.000 2.256 224 Y HA -0.247 4.301 4.550 -0.004 0.000 0.288 224 Y C 2.673 178.655 175.900 0.135 0.000 1.155 224 Y CA 0.952 59.109 58.100 0.096 0.000 1.203 224 Y CB -1.155 37.341 38.460 0.059 0.000 0.980 224 Y HN 0.368 nan 8.280 nan 0.000 0.530 225 Q N -0.748 119.203 119.800 0.252 0.000 2.224 225 Q HA -0.071 4.267 4.340 -0.003 0.000 0.203 225 Q C 2.436 178.537 176.000 0.168 0.000 0.970 225 Q CA 1.106 57.013 55.803 0.173 0.000 0.865 225 Q CB -0.235 28.572 28.738 0.116 0.000 0.922 225 Q HN 0.450 nan 8.270 nan 0.000 0.445 226 A N -0.032 122.903 122.820 0.191 0.000 2.066 226 A HA -0.125 4.194 4.320 -0.003 0.000 0.218 226 A C 1.680 179.397 177.584 0.221 0.000 1.157 226 A CA 0.617 52.763 52.037 0.182 0.000 0.670 226 A CB -0.369 18.736 19.000 0.176 0.000 0.804 226 A HN 0.392 nan 8.150 nan 0.000 0.453 227 F N 0.590 120.604 119.950 0.107 0.000 2.179 227 F HA 0.012 4.538 4.527 -0.002 0.000 0.292 227 F C 2.184 178.049 175.800 0.109 0.000 1.089 227 F CA 1.543 59.604 58.000 0.101 0.000 1.295 227 F CB -0.040 39.016 39.000 0.093 0.000 1.041 227 F HN 0.145 nan 8.300 nan 0.000 0.487 228 E N 0.656 120.924 120.200 0.114 0.000 2.077 228 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 228 E C 2.376 178.975 176.600 -0.002 0.000 0.989 228 E CA 1.269 57.673 56.400 0.007 0.000 0.800 228 E CB -0.927 28.811 29.700 0.064 0.000 0.746 228 E HN 0.447 nan 8.360 nan 0.000 0.452 229 A N 1.096 123.934 122.820 0.029 0.000 1.877 229 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 229 A C 2.287 179.850 177.584 -0.035 0.000 1.186 229 A CA 1.186 53.234 52.037 0.018 0.000 0.620 229 A CB -0.607 18.421 19.000 0.047 0.000 0.822 229 A HN 0.275 nan 8.150 nan 0.000 0.443 230 I N -1.850 118.669 120.570 -0.085 0.000 3.291 230 I HA -0.096 4.072 4.170 -0.003 0.000 0.279 230 I C 1.963 177.942 176.117 -0.229 0.000 1.294 230 I CA 0.472 61.642 61.300 -0.216 0.000 1.428 230 I CB -0.085 37.743 38.000 -0.286 0.000 1.070 230 I HN 0.506 nan 8.210 nan 0.000 0.478 231 Y N 2.705 122.825 120.300 -0.299 0.000 2.089 231 Y HA -0.138 4.410 4.550 -0.003 0.000 0.282 231 Y C -0.774 175.031 175.900 -0.158 0.000 1.139 231 Y CA 1.966 59.886 58.100 -0.301 0.000 1.123 231 Y CB -1.462 36.772 38.460 -0.377 0.000 0.980 231 Y HN 0.173 nan 8.280 nan 0.000 0.493 232 P HA -0.149 nan 4.420 nan 0.000 0.226 232 P C 1.259 178.496 177.300 -0.105 0.000 1.146 232 P CA 1.426 64.512 63.100 -0.023 0.000 0.773 232 P CB -0.020 31.689 31.700 0.015 0.000 0.772 233 V N -1.285 118.531 119.914 -0.164 0.000 2.685 233 V HA -0.054 4.065 4.120 -0.003 0.000 0.244 233 V C 2.201 178.221 176.094 -0.123 0.000 1.054 233 V CA 0.994 63.196 62.300 -0.164 0.000 1.076 233 V CB -0.910 30.677 31.823 -0.393 0.000 0.725 233 V HN 0.066 nan 8.190 nan 0.000 0.467 234 L N -0.079 120.983 121.223 -0.269 0.000 2.362 234 L HA -0.063 4.275 4.340 -0.003 0.000 0.219 234 L C 2.383 179.140 176.870 -0.189 0.000 1.134 234 L CA 0.984 55.688 54.840 -0.228 0.000 0.807 234 L CB -0.439 41.417 42.059 -0.339 0.000 0.927 234 L HN 0.303 nan 8.230 nan 0.000 0.447 235 S N -0.730 114.785 115.700 -0.308 0.000 2.406 235 S HA -0.116 4.353 4.470 -0.003 0.000 0.224 235 S C 1.860 176.298 174.600 -0.269 0.000 1.030 235 S CA 0.580 58.582 58.200 -0.330 0.000 0.958 235 S CB 0.142 63.199 63.200 -0.238 0.000 0.811 235 S HN 0.381 nan 8.310 nan 0.000 0.489 236 E N -0.135 119.952 120.200 -0.187 0.000 2.107 236 E HA -0.030 4.318 4.350 -0.003 0.000 0.191 236 E C -0.686 175.685 176.600 -0.382 0.000 0.982 236 E CA 0.664 56.897 56.400 -0.278 0.000 0.809 236 E CB 0.125 29.639 29.700 -0.311 0.000 0.756 236 E HN 0.366 nan 8.360 nan 0.000 0.459 237 F N 0.950 120.786 119.950 -0.190 0.000 2.335 237 F HA 0.413 4.939 4.527 -0.003 0.000 0.365 237 F C 0.375 176.083 175.800 -0.153 0.000 1.122 237 F CA -0.236 57.674 58.000 -0.150 0.000 1.151 237 F CB 0.970 39.880 39.000 -0.149 0.000 1.282 237 F HN -0.203 nan 8.300 nan 0.000 0.513 238 R N 1.209 121.684 120.500 -0.041 0.000 2.766 238 R HA 0.476 4.815 4.340 -0.003 0.000 0.270 238 R C -1.188 175.078 176.300 -0.057 0.000 1.035 238 R CA -1.248 54.802 56.100 -0.083 0.000 0.911 238 R CB 2.123 32.265 30.300 -0.264 0.000 1.243 238 R HN 0.340 nan 8.270 nan 0.000 0.460 239 K N 1.903 122.280 120.400 -0.039 0.000 2.414 239 K HA 0.297 4.615 4.320 -0.003 0.000 0.251 239 K C -0.292 176.285 176.600 -0.038 0.000 1.037 239 K CA -0.242 56.031 56.287 -0.023 0.000 0.980 239 K CB 1.610 34.117 32.500 0.011 0.000 1.280 239 K HN 0.354 nan 8.250 nan 0.000 0.451 240 M N 0.000 119.565 119.600 -0.058 0.000 2.572 240 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 240 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 240 M CB 0.000 32.555 32.600 -0.076 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411