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 3phm_1_A DATA FIRST_RESID 45 DATA SEQUENCE NEcLGTIGPV TPLDASDFAL DIRMPGVTPK ESDTYFcMSM RLPVDEEAFV DATA SEQUENCE IDFKPRASMD TVHHMLLFGc NMPSSTGSYW FcDEGTcTDK ANILYAWARN DATA SEQUENCE APPTRLPKGV GFRVGGETGS KYFVLQVHYG DISAFRDNHK DcSGVSVHLT DATA SEQUENCE RVPQPLIAGM YLMMSVDTVI PPGEKVVNAD IScQYKMYPM HVFAYRVHTH DATA SEQUENCE HLGKVVSGYR VRNGQWTLIG RQNPQLPQAF YPVEHPVDVT FGDILAARcV DATA SEQUENCE FTGEGRTEAT HIGGTSSDEM cNLYIMYYME AKYALSFMTc TKNVAPDMFR DATA SEQUENCE TIPAEANIPI 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.486 175.510 -0.040 0.000 1.280 45 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 45 N CB 0.000 38.442 38.487 -0.074 0.000 1.341 46 E N 0.992 121.167 120.200 -0.041 0.000 2.812 46 E HA -0.093 4.257 4.350 0.000 0.000 0.276 46 E C 0.075 176.662 176.600 -0.021 0.000 0.946 46 E CA 0.605 56.986 56.400 -0.031 0.000 0.971 46 E CB -0.047 29.633 29.700 -0.033 0.000 0.960 46 E HN 0.395 nan 8.360 nan 0.000 0.479 47 c N 3.343 121.936 118.600 -0.012 0.000 2.644 47 c HA 0.071 4.641 4.570 0.000 0.000 0.417 47 c C 2.482 176.567 174.090 -0.009 0.000 1.304 47 c CA -0.571 55.755 56.329 -0.006 0.000 2.035 47 c CB -0.607 41.903 42.510 -0.001 0.000 2.673 47 c HN 0.684 nan 8.230 nan 0.000 0.602 48 L N 2.458 123.678 121.223 -0.006 0.000 2.141 48 L HA 0.116 4.456 4.340 0.000 0.000 0.209 48 L C 1.962 178.830 176.870 -0.004 0.000 1.094 48 L CA 1.389 56.226 54.840 -0.006 0.000 0.763 48 L CB -1.194 40.863 42.059 -0.002 0.000 0.908 48 L HN 1.152 nan 8.230 nan 0.000 0.437 49 G N 0.641 109.441 108.800 -0.001 0.000 2.574 49 G HA2 -0.453 3.507 3.960 0.000 0.000 0.286 49 G HA3 -0.453 3.507 3.960 0.000 0.000 0.286 49 G C 0.891 175.791 174.900 -0.000 0.000 1.212 49 G CA 0.864 45.964 45.100 -0.001 0.000 0.979 49 G HN 0.341 nan 8.290 nan 0.000 0.557 50 T N -0.059 114.494 114.554 -0.002 0.000 2.897 50 T HA -0.083 4.267 4.350 0.000 0.000 0.271 50 T C 2.504 177.202 174.700 -0.003 0.000 1.084 50 T CA 2.705 64.804 62.100 -0.002 0.000 1.123 50 T CB -0.513 68.353 68.868 -0.004 0.000 0.865 50 T HN 1.470 nan 8.240 nan 0.000 0.496 51 I N -1.365 119.203 120.570 -0.004 0.000 3.059 51 I HA 0.456 4.626 4.170 0.000 0.000 0.270 51 I C 1.305 177.421 176.117 -0.002 0.000 1.238 51 I CA 0.166 61.463 61.300 -0.005 0.000 1.478 51 I CB -1.220 36.776 38.000 -0.006 0.000 1.097 51 I HN 0.504 nan 8.210 nan 0.000 0.455 52 G N 2.528 111.330 108.800 0.002 0.000 2.781 52 G HA2 -0.177 3.784 3.960 0.000 0.000 0.683 52 G HA3 -0.177 3.784 3.960 0.000 0.000 0.683 52 G C -2.060 172.848 174.900 0.013 0.000 1.390 52 G CA -0.147 44.957 45.100 0.007 0.000 0.850 52 G HN 0.216 nan 8.290 nan 0.000 0.557 53 P HA 0.227 nan 4.420 nan 0.000 0.255 53 P C 0.309 177.641 177.300 0.055 0.000 1.248 53 P CA 0.481 63.603 63.100 0.037 0.000 0.807 53 P CB 0.435 32.167 31.700 0.053 0.000 1.150 54 V N 0.528 120.467 119.914 0.041 0.000 2.417 54 V HA 0.329 4.449 4.120 0.000 0.000 0.291 54 V C 0.043 176.161 176.094 0.039 0.000 1.024 54 V CA -0.073 62.261 62.300 0.056 0.000 0.861 54 V CB 1.740 33.548 31.823 -0.025 0.000 0.985 54 V HN -0.084 nan 8.190 nan 0.000 0.436 55 T N 7.313 121.914 114.554 0.078 0.000 2.815 55 T HA 0.415 4.765 4.350 0.000 0.000 0.289 55 T C -2.749 171.998 174.700 0.077 0.000 1.000 55 T CA -1.269 60.858 62.100 0.045 0.000 0.958 55 T CB 1.773 70.651 68.868 0.016 0.000 0.944 55 T HN 0.373 nan 8.240 nan 0.000 0.442 56 P HA 0.249 nan 4.420 nan 0.000 0.271 56 P C 0.306 177.632 177.300 0.044 0.000 1.226 56 P CA -0.192 62.949 63.100 0.068 0.000 0.765 56 P CB 0.653 32.366 31.700 0.023 0.000 0.835 57 L N 1.885 123.141 121.223 0.055 0.000 2.515 57 L HA 0.242 4.582 4.340 0.000 0.000 0.223 57 L C 0.780 177.653 176.870 0.005 0.000 1.079 57 L CA 0.598 55.425 54.840 -0.021 0.000 0.857 57 L CB -0.058 41.923 42.059 -0.129 0.000 1.050 57 L HN 0.511 nan 8.230 nan 0.000 0.476 58 D N -3.266 117.161 120.400 0.046 0.000 2.930 58 D HA 0.132 4.772 4.640 0.000 0.000 0.337 58 D C 0.370 176.710 176.300 0.067 0.000 1.392 58 D CA 0.088 54.114 54.000 0.044 0.000 0.760 58 D CB 0.224 41.047 40.800 0.039 0.000 1.343 58 D HN -0.166 nan 8.370 nan 0.000 0.460 59 A N -0.207 122.646 122.820 0.055 0.000 1.877 59 A HA 0.001 4.321 4.320 0.000 0.000 0.216 59 A C 2.020 179.660 177.584 0.093 0.000 1.186 59 A CA 2.729 54.802 52.037 0.059 0.000 0.620 59 A CB -1.095 17.929 19.000 0.040 0.000 0.822 59 A HN 0.818 nan 8.150 nan 0.000 0.443 60 S N -0.855 114.902 115.700 0.096 0.000 2.501 60 S HA 0.123 4.593 4.470 0.000 0.000 0.220 60 S C -0.247 174.454 174.600 0.169 0.000 0.997 60 S CA 0.190 58.462 58.200 0.120 0.000 0.919 60 S CB -0.158 63.089 63.200 0.079 0.000 0.778 60 S HN 0.436 nan 8.310 nan 0.000 0.523 61 D N 0.854 121.359 120.400 0.176 0.000 2.342 61 D HA 0.714 5.354 4.640 0.000 0.000 0.243 61 D C -0.800 175.644 176.300 0.240 0.000 1.019 61 D CA -0.502 53.613 54.000 0.192 0.000 0.864 61 D CB 1.647 42.587 40.800 0.234 0.000 1.315 61 D HN 0.357 nan 8.370 nan 0.000 0.468 62 F N -0.998 118.994 119.950 0.070 0.000 2.665 62 F HA 0.778 5.305 4.527 0.000 0.000 0.308 62 F C -1.602 174.187 175.800 -0.018 0.000 1.112 62 F CA -1.433 56.565 58.000 -0.004 0.000 0.972 62 F CB 0.886 39.895 39.000 0.015 0.000 1.295 62 F HN 0.338 nan 8.300 nan 0.000 0.440 63 A N 3.050 125.912 122.820 0.070 0.000 2.305 63 A HA 0.766 5.086 4.320 0.000 0.000 0.322 63 A C -1.702 175.968 177.584 0.144 0.000 1.187 63 A CA -0.693 51.329 52.037 -0.025 0.000 0.825 63 A CB 1.280 20.221 19.000 -0.098 0.000 1.164 63 A HN 1.057 nan 8.150 nan 0.000 0.498 64 L N 2.160 123.437 121.223 0.090 0.000 2.319 64 L HA 0.560 4.900 4.340 0.000 0.000 0.281 64 L C -1.206 175.684 176.870 0.033 0.000 1.005 64 L CA -0.193 54.736 54.840 0.149 0.000 0.828 64 L CB 1.518 43.734 42.059 0.262 0.000 1.227 64 L HN 0.663 nan 8.230 nan 0.000 0.415 65 D N 5.249 125.670 120.400 0.035 0.000 2.249 65 D HA 0.455 5.095 4.640 0.000 0.000 0.246 65 D C -0.495 175.816 176.300 0.019 0.000 1.114 65 D CA 0.390 54.389 54.000 -0.002 0.000 0.854 65 D CB 1.149 41.946 40.800 -0.005 0.000 1.132 65 D HN 0.440 nan 8.370 nan 0.000 0.461 66 I N 4.241 124.808 120.570 -0.006 0.000 2.371 66 I HA 0.364 4.534 4.170 0.000 0.000 0.282 66 I C -0.131 175.988 176.117 0.004 0.000 1.031 66 I CA -0.742 60.572 61.300 0.024 0.000 1.180 66 I CB 0.278 38.285 38.000 0.012 0.000 1.336 66 I HN 0.079 nan 8.210 nan 0.000 0.467 67 R N 5.549 126.058 120.500 0.014 0.000 2.807 67 R HA 0.592 4.932 4.340 0.000 0.000 0.276 67 R C -0.524 175.777 176.300 0.002 0.000 0.979 67 R CA -1.264 54.836 56.100 -0.000 0.000 0.928 67 R CB 1.692 31.989 30.300 -0.004 0.000 1.191 67 R HN 0.385 nan 8.270 nan 0.000 0.471 68 M N 3.598 123.195 119.600 -0.004 0.000 2.245 68 M HA 0.110 4.590 4.480 0.000 0.000 0.344 68 M C -1.591 174.665 176.300 -0.073 0.000 1.170 68 M CA -2.092 53.182 55.300 -0.044 0.000 1.135 68 M CB 0.230 32.830 32.600 -0.000 0.000 1.574 68 M HN 0.176 nan 8.290 nan 0.000 0.452 69 P HA 0.106 nan 4.420 nan 0.000 0.238 69 P C 0.211 177.432 177.300 -0.132 0.000 1.714 69 P CA 0.234 63.280 63.100 -0.089 0.000 0.908 69 P CB -0.639 31.042 31.700 -0.032 0.000 1.893 70 G N 0.323 109.058 108.800 -0.109 0.000 2.415 70 G HA2 -0.107 3.853 3.960 0.000 0.000 0.283 70 G HA3 -0.107 3.853 3.960 0.000 0.000 0.283 70 G C -0.141 174.639 174.900 -0.199 0.000 1.014 70 G CA -0.098 44.950 45.100 -0.086 0.000 1.323 70 G HN 0.528 nan 8.290 nan 0.000 0.502 71 V N -1.016 118.737 119.914 -0.269 0.000 2.850 71 V HA 0.995 5.115 4.120 0.000 0.000 0.315 71 V C 0.266 176.156 176.094 -0.340 0.000 1.064 71 V CA -0.408 61.603 62.300 -0.481 0.000 0.979 71 V CB 2.408 33.724 31.823 -0.846 0.000 1.039 71 V HN 0.735 nan 8.190 nan 0.000 0.452 72 T N 3.964 118.286 114.554 -0.387 0.000 2.963 72 T HA 0.484 4.834 4.350 0.000 0.000 0.328 72 T C -2.836 171.547 174.700 -0.528 0.000 1.048 72 T CA -0.750 61.053 62.100 -0.494 0.000 1.033 72 T CB 1.251 70.035 68.868 -0.141 0.000 1.010 72 T HN 0.714 nan 8.240 nan 0.000 0.469 73 P HA 0.246 nan 4.420 nan 0.000 0.267 73 P C 0.514 177.606 177.300 -0.347 0.000 1.209 73 P CA -0.413 62.311 63.100 -0.626 0.000 0.763 73 P CB 0.669 31.805 31.700 -0.941 0.000 0.816 74 K N 1.785 122.120 120.400 -0.108 0.000 2.373 74 K HA 0.212 4.532 4.320 0.000 0.000 0.202 74 K C 0.048 176.641 176.600 -0.012 0.000 1.025 74 K CA 0.297 56.566 56.287 -0.030 0.000 1.115 74 K CB 0.639 33.163 32.500 0.040 0.000 0.858 74 K HN 0.577 nan 8.250 nan 0.000 0.525 75 E N -0.311 119.870 120.200 -0.033 0.000 2.366 75 E HA 0.263 4.613 4.350 0.000 0.000 0.278 75 E C -1.095 175.495 176.600 -0.018 0.000 0.923 75 E CA -0.451 55.943 56.400 -0.010 0.000 0.761 75 E CB 1.837 31.538 29.700 0.002 0.000 1.231 75 E HN -0.199 nan 8.360 nan 0.000 0.443 76 S N 1.200 116.905 115.700 0.008 0.000 2.572 76 S HA 0.071 4.541 4.470 0.000 0.000 0.279 76 S C -0.489 174.136 174.600 0.041 0.000 1.341 76 S CA 0.165 58.376 58.200 0.019 0.000 1.043 76 S CB 0.070 63.290 63.200 0.032 0.000 0.887 76 S HN 0.678 nan 8.310 nan 0.000 0.516 77 D N 0.796 121.221 120.400 0.041 0.000 2.718 77 D HA -0.114 4.526 4.640 0.000 0.000 0.242 77 D C -0.606 175.814 176.300 0.200 0.000 1.123 77 D CA 0.877 54.977 54.000 0.166 0.000 0.690 77 D CB -1.531 39.430 40.800 0.269 0.000 1.059 77 D HN 0.376 nan 8.370 nan 0.000 0.429 78 T N 0.718 115.312 114.554 0.068 0.000 2.799 78 T HA 0.392 4.742 4.350 0.000 0.000 0.286 78 T C -0.048 174.637 174.700 -0.026 0.000 0.973 78 T CA -0.234 61.864 62.100 -0.003 0.000 1.035 78 T CB 0.608 69.276 68.868 -0.332 0.000 0.932 78 T HN 0.016 nan 8.240 nan 0.000 0.469 79 Y N 2.836 123.127 120.300 -0.016 0.000 2.417 79 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 79 Y C -0.479 175.448 175.900 0.045 0.000 0.961 79 Y CA -1.069 57.040 58.100 0.016 0.000 1.215 79 Y CB 0.438 38.920 38.460 0.037 0.000 1.120 79 Y HN 0.503 nan 8.280 nan 0.000 0.499 80 F N 1.777 121.794 119.950 0.112 0.000 2.450 80 F HA 0.601 5.128 4.527 0.000 0.000 0.332 80 F C 0.063 175.746 175.800 -0.195 0.000 1.093 80 F CA -1.565 56.401 58.000 -0.057 0.000 1.003 80 F CB 1.229 40.223 39.000 -0.010 0.000 1.151 80 F HN 0.325 nan 8.300 nan 0.000 0.474 81 c N 3.724 122.140 118.600 -0.308 0.000 2.707 81 c HA 0.902 5.472 4.570 0.000 0.000 0.313 81 c C -0.456 173.016 174.090 -1.029 0.000 1.209 81 c CA -0.584 55.281 56.329 -0.773 0.000 1.635 81 c CB 1.200 42.915 42.510 -1.325 0.000 2.206 81 c HN 0.809 nan 8.230 nan 0.000 0.485 82 M N 1.449 120.647 119.600 -0.670 0.000 2.644 82 M HA 0.768 5.248 4.480 0.000 0.000 0.273 82 M C -0.505 175.830 176.300 0.058 0.000 1.253 82 M CA -0.261 54.884 55.300 -0.259 0.000 0.852 82 M CB 1.406 33.992 32.600 -0.024 0.000 1.708 82 M HN 0.567 nan 8.290 nan 0.000 0.471 83 S N 1.067 116.958 115.700 0.317 0.000 2.638 83 S HA 0.965 5.435 4.470 0.000 0.000 0.302 83 S C -0.880 173.931 174.600 0.353 0.000 1.096 83 S CA -0.733 57.698 58.200 0.384 0.000 0.953 83 S CB 1.882 65.341 63.200 0.431 0.000 1.107 83 S HN 0.846 nan 8.310 nan 0.000 0.503 84 M N 2.198 122.042 119.600 0.407 0.000 2.183 84 M HA 0.397 4.877 4.480 0.000 0.000 0.277 84 M C -0.662 175.794 176.300 0.259 0.000 0.995 84 M CA -0.353 55.143 55.300 0.326 0.000 0.969 84 M CB 2.025 34.824 32.600 0.331 0.000 1.659 84 M HN 1.013 nan 8.290 nan 0.000 0.462 85 R N 1.924 122.483 120.500 0.099 0.000 2.543 85 R HA 0.485 4.825 4.340 0.000 0.000 0.277 85 R C -0.955 175.231 176.300 -0.191 0.000 1.074 85 R CA -0.232 55.660 56.100 -0.347 0.000 1.076 85 R CB 0.509 30.605 30.300 -0.341 0.000 0.993 85 R HN 0.606 nan 8.270 nan 0.000 0.459 86 L N 7.561 128.605 121.223 -0.299 0.000 2.455 86 L HA 0.157 4.498 4.340 0.000 0.000 0.272 86 L C -1.168 175.659 176.870 -0.071 0.000 1.174 86 L CA -0.838 53.921 54.840 -0.135 0.000 0.869 86 L CB 0.946 42.887 42.059 -0.196 0.000 1.130 86 L HN 0.788 nan 8.230 nan 0.000 0.474 87 P HA -0.089 nan 4.420 nan 0.000 0.217 87 P C 0.114 177.364 177.300 -0.083 0.000 1.150 87 P CA 0.942 64.006 63.100 -0.059 0.000 0.832 87 P CB -0.000 31.625 31.700 -0.125 0.000 0.787 88 V N -3.220 116.675 119.914 -0.033 0.000 2.612 88 V HA 0.413 4.533 4.120 0.000 0.000 0.301 88 V C 0.982 177.060 176.094 -0.027 0.000 1.046 88 V CA -0.482 61.803 62.300 -0.026 0.000 0.946 88 V CB 1.812 33.655 31.823 0.034 0.000 1.003 88 V HN -0.196 nan 8.190 nan 0.000 0.459 89 D N 1.080 121.460 120.400 -0.034 0.000 2.277 89 D HA 0.006 4.646 4.640 0.000 0.000 0.209 89 D C 0.934 177.217 176.300 -0.029 0.000 0.970 89 D CA 0.658 54.633 54.000 -0.041 0.000 0.874 89 D CB 0.567 41.345 40.800 -0.037 0.000 0.982 89 D HN 0.958 nan 8.370 nan 0.000 0.504 90 E N 1.139 121.332 120.200 -0.011 0.000 2.409 90 E HA 0.023 4.373 4.350 0.000 0.000 0.257 90 E C 0.060 176.645 176.600 -0.024 0.000 1.150 90 E CA -0.511 55.886 56.400 -0.005 0.000 0.942 90 E CB 0.740 30.450 29.700 0.017 0.000 0.979 90 E HN -0.050 nan 8.360 nan 0.000 0.447 91 E N 0.142 120.314 120.200 -0.048 0.000 2.414 91 E HA 0.238 4.588 4.350 0.000 0.000 0.263 91 E C -1.124 175.367 176.600 -0.181 0.000 1.000 91 E CA -0.060 56.252 56.400 -0.146 0.000 0.914 91 E CB 0.601 30.203 29.700 -0.162 0.000 0.948 91 E HN 0.547 nan 8.360 nan 0.000 0.444 92 A N 3.791 126.423 122.820 -0.313 0.000 2.486 92 A HA 0.738 5.058 4.320 0.000 0.000 0.289 92 A C -1.621 175.599 177.584 -0.606 0.000 1.176 92 A CA -0.750 51.146 52.037 -0.235 0.000 0.757 92 A CB 0.966 19.960 19.000 -0.009 0.000 1.337 92 A HN 0.540 nan 8.150 nan 0.000 0.423 93 F N -0.238 119.712 119.950 -0.000 0.000 2.539 93 F HA 0.482 5.009 4.527 0.000 0.000 0.318 93 F C -0.138 175.625 175.800 -0.060 0.000 1.135 93 F CA -0.691 57.307 58.000 -0.002 0.000 0.915 93 F CB 2.304 41.279 39.000 -0.041 0.000 1.176 93 F HN 0.229 nan 8.300 nan 0.000 0.440 94 V N 5.208 125.205 119.914 0.139 0.000 2.389 94 V HA 0.145 4.265 4.120 0.000 0.000 0.264 94 V C 0.877 176.911 176.094 -0.099 0.000 1.049 94 V CA -0.067 62.212 62.300 -0.035 0.000 0.932 94 V CB 0.453 32.293 31.823 0.028 0.000 1.011 94 V HN 0.773 nan 8.190 nan 0.000 0.475 95 I N -0.150 120.245 120.570 -0.292 0.000 4.018 95 I HA 0.590 4.760 4.170 0.000 0.000 0.337 95 I C 0.172 176.096 176.117 -0.321 0.000 1.327 95 I CA 0.224 61.346 61.300 -0.297 0.000 1.100 95 I CB 0.602 38.375 38.000 -0.378 0.000 1.025 95 I HN 0.491 nan 8.210 nan 0.000 0.396 96 D N 0.200 120.320 120.400 -0.466 0.000 2.683 96 D HA 0.484 5.124 4.640 0.000 0.000 0.246 96 D C -1.765 174.159 176.300 -0.626 0.000 1.238 96 D CA -0.295 53.508 54.000 -0.328 0.000 0.759 96 D CB 1.987 42.730 40.800 -0.094 0.000 1.349 96 D HN -0.031 nan 8.370 nan 0.000 0.426 97 F N 0.808 120.670 119.950 -0.147 0.000 2.578 97 F HA 0.538 5.065 4.527 0.000 0.000 0.311 97 F C 0.021 175.661 175.800 -0.267 0.000 1.094 97 F CA -0.781 56.999 58.000 -0.367 0.000 0.923 97 F CB 2.006 40.499 39.000 -0.845 0.000 1.230 97 F HN -0.205 nan 8.300 nan 0.000 0.450 98 K N 3.315 123.659 120.400 -0.094 0.000 2.545 98 K HA 0.398 4.718 4.320 0.000 0.000 0.252 98 K C -2.972 173.573 176.600 -0.093 0.000 0.948 98 K CA -2.174 54.086 56.287 -0.045 0.000 0.827 98 K CB 2.217 34.688 32.500 -0.047 0.000 1.128 98 K HN 0.201 nan 8.250 nan 0.000 0.429 99 P HA 0.252 nan 4.420 nan 0.000 0.275 99 P C -0.456 176.695 177.300 -0.248 0.000 1.228 99 P CA -0.475 62.502 63.100 -0.204 0.000 0.786 99 P CB 0.835 32.304 31.700 -0.385 0.000 0.927 100 R N 1.257 121.582 120.500 -0.292 0.000 2.653 100 R HA 0.537 4.877 4.340 0.000 0.000 0.269 100 R C -0.458 175.671 176.300 -0.286 0.000 1.603 100 R CA -0.575 55.392 56.100 -0.222 0.000 1.671 100 R CB 0.842 31.059 30.300 -0.139 0.000 1.300 100 R HN 0.522 nan 8.270 nan 0.000 0.668 101 A N 0.571 123.120 122.820 -0.452 0.000 2.324 101 A HA 0.601 4.921 4.320 0.000 0.000 0.330 101 A C -0.041 177.386 177.584 -0.262 0.000 1.165 101 A CA -0.442 51.294 52.037 -0.501 0.000 0.813 101 A CB 1.040 19.323 19.000 -1.196 0.000 1.197 101 A HN 0.281 nan 8.150 nan 0.000 0.484 102 S N 3.309 118.939 115.700 -0.116 0.000 2.414 102 S HA 0.105 4.575 4.470 0.000 0.000 0.290 102 S C 1.398 176.018 174.600 0.033 0.000 1.160 102 S CA -0.530 57.660 58.200 -0.018 0.000 1.069 102 S CB 0.382 63.617 63.200 0.060 0.000 1.012 102 S HN 0.634 nan 8.310 nan 0.000 0.510 103 M N 2.355 121.983 119.600 0.046 0.000 2.255 103 M HA -0.140 4.340 4.480 0.000 0.000 0.259 103 M C 1.183 177.551 176.300 0.112 0.000 1.071 103 M CA 1.387 56.759 55.300 0.119 0.000 1.074 103 M CB -1.123 31.531 32.600 0.090 0.000 1.384 103 M HN 0.574 nan 8.290 nan 0.000 0.415 104 D N -1.244 119.206 120.400 0.082 0.000 2.121 104 D HA -0.101 4.539 4.640 0.000 0.000 0.209 104 D C 1.933 178.309 176.300 0.127 0.000 0.981 104 D CA 1.718 55.768 54.000 0.083 0.000 0.875 104 D CB -0.638 40.192 40.800 0.050 0.000 1.016 104 D HN 0.263 nan 8.370 nan 0.000 0.452 105 T N 0.867 115.532 114.554 0.185 0.000 2.851 105 T HA -0.017 4.333 4.350 0.000 0.000 0.262 105 T C 0.933 175.761 174.700 0.213 0.000 1.043 105 T CA 0.215 62.483 62.100 0.281 0.000 1.140 105 T CB -0.201 68.996 68.868 0.548 0.000 0.872 105 T HN -0.150 nan 8.240 nan 0.000 0.446 106 V N 3.922 123.937 119.914 0.168 0.000 2.450 106 V HA 0.090 4.210 4.120 0.000 0.000 0.281 106 V C 1.399 177.582 176.094 0.148 0.000 1.019 106 V CA -0.059 62.264 62.300 0.038 0.000 1.062 106 V CB 0.560 32.372 31.823 -0.018 0.000 0.979 106 V HN 0.533 nan 8.190 nan 0.000 0.477 107 H N 5.561 124.568 119.070 -0.105 0.000 2.355 107 H HA 0.070 4.626 4.556 0.000 0.000 0.303 107 H C 0.677 176.054 175.328 0.081 0.000 1.061 107 H CA 1.625 57.632 56.048 -0.068 0.000 1.368 107 H CB 0.567 30.148 29.762 -0.302 0.000 1.412 107 H HN 0.863 nan 8.280 nan 0.000 0.523 108 H N -1.433 117.762 119.070 0.209 0.000 3.037 108 H HA 0.422 4.978 4.556 0.000 0.000 0.355 108 H C -1.543 173.905 175.328 0.199 0.000 1.263 108 H CA -0.974 55.185 56.048 0.184 0.000 1.129 108 H CB 1.520 31.382 29.762 0.167 0.000 1.861 108 H HN 0.107 nan 8.280 nan 0.000 0.546 109 M N 2.578 122.348 119.600 0.284 0.000 2.446 109 M HA 0.475 4.955 4.480 0.000 0.000 0.294 109 M C -1.437 174.960 176.300 0.161 0.000 1.158 109 M CA -0.731 54.642 55.300 0.122 0.000 0.899 109 M CB 3.215 35.889 32.600 0.122 0.000 1.687 109 M HN 0.390 nan 8.290 nan 0.000 0.455 110 L N 3.126 124.381 121.223 0.053 0.000 2.408 110 L HA 0.688 5.028 4.340 0.000 0.000 0.268 110 L C -1.510 175.193 176.870 -0.278 0.000 0.986 110 L CA -0.928 53.796 54.840 -0.194 0.000 0.820 110 L CB 2.458 44.343 42.059 -0.290 0.000 1.303 110 L HN 0.534 nan 8.230 nan 0.000 0.411 111 L N 2.684 123.688 121.223 -0.365 0.000 2.341 111 L HA 0.693 5.033 4.340 0.000 0.000 0.278 111 L C -1.327 175.330 176.870 -0.355 0.000 1.005 111 L CA 0.144 54.862 54.840 -0.202 0.000 0.818 111 L CB 1.469 43.487 42.059 -0.068 0.000 1.259 111 L HN 0.263 nan 8.230 nan 0.000 0.418 112 F N 2.131 122.171 119.950 0.150 0.000 2.579 112 F HA 0.816 5.343 4.527 0.000 0.000 0.324 112 F C 0.762 176.722 175.800 0.267 0.000 1.058 112 F CA -0.703 57.393 58.000 0.160 0.000 0.944 112 F CB 2.152 41.237 39.000 0.142 0.000 1.245 112 F HN 0.545 nan 8.300 nan 0.000 0.477 113 G N -0.039 109.017 108.800 0.428 0.000 2.470 113 G HA2 0.631 4.591 3.960 0.000 0.000 0.320 113 G HA3 0.631 4.591 3.960 0.000 0.000 0.320 113 G C -1.295 173.745 174.900 0.233 0.000 1.245 113 G CA -0.700 44.587 45.100 0.313 0.000 0.935 113 G HN 1.127 nan 8.290 nan 0.000 0.476 114 c N 0.806 119.516 118.600 0.184 0.000 3.284 114 c HA 0.609 5.179 4.570 0.000 0.000 0.348 114 c C 0.276 174.464 174.090 0.163 0.000 1.448 114 c CA -0.944 55.465 56.329 0.133 0.000 1.223 114 c CB 1.305 43.867 42.510 0.087 0.000 1.588 114 c HN 0.487 nan 8.230 nan 0.000 0.451 115 N N -0.172 118.598 118.700 0.116 0.000 2.322 115 N HA 0.278 5.018 4.740 0.000 0.000 0.181 115 N C -0.495 175.064 175.510 0.082 0.000 1.088 115 N CA 0.733 53.888 53.050 0.175 0.000 0.885 115 N CB 0.185 38.735 38.487 0.106 0.000 1.013 115 N HN 0.752 nan 8.380 nan 0.000 0.472 116 M N 0.693 120.257 119.600 -0.060 0.000 1.988 116 M HA 0.338 4.818 4.480 0.000 0.000 0.243 116 M C -2.753 173.413 176.300 -0.224 0.000 0.897 116 M CA -1.479 53.707 55.300 -0.190 0.000 0.935 116 M CB 2.974 35.506 32.600 -0.114 0.000 1.956 116 M HN -0.288 nan 8.290 nan 0.000 0.389 117 P HA 0.096 nan 4.420 nan 0.000 0.267 117 P C 0.221 177.340 177.300 -0.301 0.000 1.201 117 P CA 0.218 63.201 63.100 -0.196 0.000 0.775 117 P CB 0.772 32.343 31.700 -0.216 0.000 0.854 118 S N -0.549 114.978 115.700 -0.289 0.000 2.447 118 S HA -0.033 4.437 4.470 0.000 0.000 0.233 118 S C 0.953 175.121 174.600 -0.720 0.000 1.006 118 S CA 1.052 59.006 58.200 -0.410 0.000 0.957 118 S CB -0.143 62.917 63.200 -0.233 0.000 0.773 118 S HN 0.543 nan 8.310 nan 0.000 0.507 119 S N 0.063 115.015 115.700 -1.247 0.000 2.548 119 S HA 0.390 4.860 4.470 0.000 0.000 0.286 119 S C 0.723 174.912 174.600 -0.685 0.000 1.098 119 S CA -0.515 57.042 58.200 -1.072 0.000 0.930 119 S CB 1.680 63.969 63.200 -1.518 0.000 1.070 119 S HN 0.272 nan 8.310 nan 0.000 0.480 120 T N 0.946 115.276 114.554 -0.372 0.000 3.129 120 T HA 0.315 4.665 4.350 0.000 0.000 0.251 120 T C 1.024 175.669 174.700 -0.092 0.000 1.117 120 T CA 0.157 62.141 62.100 -0.193 0.000 1.034 120 T CB -0.343 68.446 68.868 -0.132 0.000 0.968 120 T HN 0.654 nan 8.240 nan 0.000 0.526 121 G N 0.647 109.387 108.800 -0.100 0.000 2.611 121 G HA2 0.332 4.292 3.960 0.000 0.000 0.273 121 G HA3 0.332 4.292 3.960 0.000 0.000 0.273 121 G C 1.004 175.987 174.900 0.139 0.000 1.305 121 G CA -0.037 45.068 45.100 0.008 0.000 1.010 121 G HN 0.206 nan 8.290 nan 0.000 0.509 122 S N -1.390 114.371 115.700 0.102 0.000 2.371 122 S HA 0.081 4.551 4.470 0.000 0.000 0.224 122 S C 0.436 175.204 174.600 0.280 0.000 1.029 122 S CA 1.636 59.939 58.200 0.171 0.000 0.978 122 S CB -0.395 62.904 63.200 0.165 0.000 0.833 122 S HN 0.810 nan 8.310 nan 0.000 0.466 123 Y N -2.325 118.038 120.300 0.106 0.000 2.750 123 Y HA 0.585 5.135 4.550 0.000 0.000 0.335 123 Y C -1.494 174.501 175.900 0.159 0.000 1.252 123 Y CA -1.798 56.292 58.100 -0.015 0.000 1.064 123 Y CB -0.028 38.239 38.460 -0.321 0.000 1.321 123 Y HN 0.268 nan 8.280 nan 0.000 0.451 124 W N -0.317 120.891 121.300 -0.153 0.000 2.982 124 W HA 0.717 5.377 4.660 0.000 0.000 0.344 124 W C -2.655 173.921 176.519 0.094 0.000 1.215 124 W CA -1.947 55.296 57.345 -0.170 0.000 1.182 124 W CB 0.372 29.796 29.460 -0.059 0.000 1.437 124 W HN 0.537 nan 8.180 nan 0.000 0.570 125 F N 2.149 122.385 119.950 0.476 0.000 2.467 125 F HA 0.277 4.804 4.527 -0.000 0.000 0.362 125 F C 1.444 177.446 175.800 0.337 0.000 1.090 125 F CA -0.261 57.975 58.000 0.394 0.000 1.202 125 F CB 0.620 39.800 39.000 0.300 0.000 1.113 125 F HN 0.538 nan 8.300 nan 0.000 0.541 126 c N 1.085 119.886 118.600 0.335 0.000 2.422 126 c HA -0.177 4.393 4.570 0.000 0.000 0.286 126 c C 1.816 176.055 174.090 0.248 0.000 1.412 126 c CA 0.572 57.055 56.329 0.257 0.000 1.786 126 c CB -1.377 41.242 42.510 0.182 0.000 1.835 126 c HN 0.843 nan 8.230 nan 0.000 0.533 127 D N 0.694 121.226 120.400 0.221 0.000 2.351 127 D HA -0.132 4.508 4.640 0.000 0.000 0.216 127 D C 2.043 178.429 176.300 0.143 0.000 0.968 127 D CA 0.644 54.707 54.000 0.106 0.000 0.899 127 D CB -0.320 40.511 40.800 0.052 0.000 0.907 127 D HN 0.657 nan 8.370 nan 0.000 0.514 128 E N 0.316 120.672 120.200 0.261 0.000 2.250 128 E HA 0.119 4.469 4.350 0.000 0.000 0.192 128 E C 0.599 177.284 176.600 0.141 0.000 0.986 128 E CA 0.426 56.943 56.400 0.195 0.000 0.849 128 E CB 0.327 30.188 29.700 0.268 0.000 0.797 128 E HN 0.201 nan 8.360 nan 0.000 0.482 129 G N -1.445 107.500 108.800 0.241 0.000 2.317 129 G HA2 -0.093 3.867 3.960 0.000 0.000 0.445 129 G HA3 -0.093 3.867 3.960 0.000 0.000 0.445 129 G C 0.039 175.144 174.900 0.342 0.000 1.486 129 G CA -0.187 45.015 45.100 0.170 0.000 0.991 129 G HN -0.002 nan 8.290 nan 0.000 0.660 130 T N -0.844 113.803 114.554 0.154 0.000 2.990 130 T HA 0.278 4.628 4.350 0.000 0.000 0.237 130 T C 0.634 175.419 174.700 0.141 0.000 1.009 130 T CA 1.528 63.717 62.100 0.148 0.000 1.195 130 T CB -0.028 68.688 68.868 -0.252 0.000 0.885 130 T HN 0.845 nan 8.240 nan 0.000 0.424 131 c N 1.419 120.002 118.600 -0.028 0.000 2.626 131 c HA 0.518 5.088 4.570 0.000 0.000 0.310 131 c C 1.890 175.938 174.090 -0.070 0.000 1.191 131 c CA -0.771 55.529 56.329 -0.048 0.000 1.517 131 c CB 1.598 44.071 42.510 -0.062 0.000 2.102 131 c HN 0.482 nan 8.230 nan 0.000 0.479 132 T N 1.384 115.885 114.554 -0.088 0.000 2.770 132 T HA -0.084 4.266 4.350 0.000 0.000 0.263 132 T C 0.905 175.565 174.700 -0.066 0.000 1.039 132 T CA 1.695 63.746 62.100 -0.083 0.000 1.142 132 T CB -0.240 68.570 68.868 -0.097 0.000 0.868 132 T HN 0.921 nan 8.240 nan 0.000 0.435 133 D N 1.072 121.434 120.400 -0.063 0.000 2.403 133 D HA 0.164 4.804 4.640 0.000 0.000 0.278 133 D C -0.085 176.176 176.300 -0.065 0.000 1.230 133 D CA -0.448 53.517 54.000 -0.057 0.000 1.062 133 D CB 0.348 41.120 40.800 -0.046 0.000 1.119 133 D HN -0.158 nan 8.370 nan 0.000 0.557 134 K N -0.698 119.654 120.400 -0.080 0.000 2.297 134 K HA 0.533 4.853 4.320 0.000 0.000 0.286 134 K C -0.488 176.078 176.600 -0.056 0.000 1.053 134 K CA -0.355 55.881 56.287 -0.086 0.000 0.940 134 K CB 1.038 33.455 32.500 -0.139 0.000 1.019 134 K HN 0.512 nan 8.250 nan 0.000 0.475 135 A N 4.580 127.374 122.820 -0.044 0.000 2.310 135 A HA 0.218 4.538 4.320 0.000 0.000 0.300 135 A C -0.503 177.195 177.584 0.189 0.000 1.269 135 A CA -0.585 51.443 52.037 -0.015 0.000 0.909 135 A CB -0.174 18.613 19.000 -0.355 0.000 1.144 135 A HN 0.653 nan 8.150 nan 0.000 0.540 136 N N 2.938 121.795 118.700 0.262 0.000 2.462 136 N HA 0.158 4.898 4.740 0.000 0.000 0.242 136 N C -0.414 175.314 175.510 0.364 0.000 1.010 136 N CA -0.057 53.183 53.050 0.316 0.000 0.939 136 N CB 1.471 40.143 38.487 0.309 0.000 1.127 136 N HN 0.768 nan 8.380 nan 0.000 0.509 137 I N 2.724 123.517 120.570 0.371 0.000 2.710 137 I HA -0.088 4.082 4.170 0.000 0.000 0.286 137 I C 0.775 176.839 176.117 -0.088 0.000 1.181 137 I CA 0.221 61.570 61.300 0.081 0.000 1.430 137 I CB 0.668 38.653 38.000 -0.025 0.000 1.367 137 I HN 0.482 nan 8.210 nan 0.000 0.577 138 L N 7.681 128.730 121.223 -0.291 0.000 2.803 138 L HA 0.276 4.616 4.340 0.000 0.000 0.246 138 L C -0.675 175.877 176.870 -0.531 0.000 1.100 138 L CA -0.331 54.147 54.840 -0.605 0.000 0.919 138 L CB 0.210 41.925 42.059 -0.573 0.000 1.285 138 L HN 0.551 nan 8.230 nan 0.000 0.522 139 Y N 0.652 120.594 120.300 -0.598 0.000 2.480 139 Y HA 0.673 5.223 4.550 0.000 0.000 0.329 139 Y C -1.646 174.084 175.900 -0.284 0.000 1.127 139 Y CA -1.172 56.560 58.100 -0.613 0.000 1.037 139 Y CB 1.505 39.263 38.460 -1.170 0.000 1.320 139 Y HN -0.122 nan 8.280 nan 0.000 0.446 140 A N 4.456 126.878 122.820 -0.664 0.000 2.393 140 A HA 0.651 4.971 4.320 0.000 0.000 0.306 140 A C -2.460 174.691 177.584 -0.722 0.000 1.050 140 A CA -0.511 51.211 52.037 -0.524 0.000 0.724 140 A CB 0.831 19.603 19.000 -0.381 0.000 1.248 140 A HN 0.809 nan 8.150 nan 0.000 0.424 141 W N 2.838 123.793 121.300 -0.575 0.000 2.538 141 W HA 0.661 5.321 4.660 0.000 0.000 0.322 141 W C -0.364 176.037 176.519 -0.196 0.000 1.028 141 W CA -0.174 56.937 57.345 -0.391 0.000 1.228 141 W CB 1.565 30.914 29.460 -0.186 0.000 1.356 141 W HN 0.957 nan 8.180 nan 0.000 0.452 142 A N 6.138 128.395 122.820 -0.939 0.000 2.330 142 A HA 0.440 4.760 4.320 0.000 0.000 0.327 142 A C 1.136 177.914 177.584 -1.342 0.000 1.155 142 A CA -0.705 50.839 52.037 -0.823 0.000 0.803 142 A CB 1.425 20.106 19.000 -0.531 0.000 1.208 142 A HN 0.926 nan 8.150 nan 0.000 0.477 143 R N 1.343 121.180 120.500 -1.104 0.000 2.115 143 R HA -0.160 4.180 4.340 0.000 0.000 0.239 143 R C -0.023 175.948 176.300 -0.549 0.000 1.133 143 R CA 2.119 57.687 56.100 -0.886 0.000 0.935 143 R CB -0.017 30.027 30.300 -0.426 0.000 0.853 143 R HN 0.811 nan 8.270 nan 0.000 0.433 144 N N -0.683 117.784 118.700 -0.388 0.000 2.538 144 N HA 0.196 4.937 4.740 0.000 0.000 0.291 144 N C -1.333 174.063 175.510 -0.190 0.000 1.323 144 N CA 0.290 53.206 53.050 -0.223 0.000 0.934 144 N CB 1.869 40.276 38.487 -0.132 0.000 1.255 144 N HN 0.201 nan 8.380 nan 0.000 0.509 145 A N 1.117 123.766 122.820 -0.285 0.000 2.893 145 A HA 0.355 4.675 4.320 0.000 0.000 0.298 145 A C -2.806 174.576 177.584 -0.337 0.000 1.227 145 A CA -0.858 51.043 52.037 -0.226 0.000 0.845 145 A CB 0.554 19.435 19.000 -0.198 0.000 1.430 145 A HN -0.090 nan 8.150 nan 0.000 0.493 146 P HA 0.175 nan 4.420 nan 0.000 0.262 146 P C -2.122 175.098 177.300 -0.133 0.000 1.182 146 P CA -0.113 62.901 63.100 -0.143 0.000 0.761 146 P CB 0.151 31.839 31.700 -0.021 0.000 0.795 147 P HA 0.077 nan 4.420 nan 0.000 0.272 147 P C -0.639 176.699 177.300 0.063 0.000 1.223 147 P CA 0.087 63.169 63.100 -0.029 0.000 0.784 147 P CB 0.568 32.315 31.700 0.077 0.000 0.923 148 T N 2.020 116.618 114.554 0.074 0.000 2.867 148 T HA 0.282 4.632 4.350 0.000 0.000 0.282 148 T C 0.472 175.274 174.700 0.170 0.000 1.000 148 T CA -0.557 61.610 62.100 0.112 0.000 1.042 148 T CB 1.075 70.011 68.868 0.113 0.000 0.973 148 T HN 0.306 nan 8.240 nan 0.000 0.465 149 R N 1.875 122.462 120.500 0.144 0.000 2.679 149 R HA 0.301 4.642 4.340 0.000 0.000 0.269 149 R C -0.081 176.289 176.300 0.117 0.000 1.076 149 R CA -0.466 55.722 56.100 0.147 0.000 1.160 149 R CB 0.329 30.680 30.300 0.085 0.000 1.054 149 R HN 0.565 nan 8.270 nan 0.000 0.507 150 L N 4.378 125.668 121.223 0.113 0.000 2.456 150 L HA 0.166 4.506 4.340 0.000 0.000 0.272 150 L C -1.798 174.962 176.870 -0.185 0.000 1.189 150 L CA -1.626 53.197 54.840 -0.029 0.000 0.846 150 L CB 0.666 42.738 42.059 0.022 0.000 1.111 150 L HN 0.472 nan 8.230 nan 0.000 0.475 151 P HA 0.021 nan 4.420 nan 0.000 0.269 151 P C -0.838 176.295 177.300 -0.278 0.000 1.215 151 P CA -0.260 62.642 63.100 -0.329 0.000 0.780 151 P CB 0.465 31.879 31.700 -0.477 0.000 0.898 152 K N 1.254 121.526 120.400 -0.212 0.000 2.295 152 K HA 0.322 4.642 4.320 0.000 0.000 0.270 152 K C 1.051 177.511 176.600 -0.233 0.000 1.011 152 K CA 0.611 56.784 56.287 -0.191 0.000 0.953 152 K CB -0.305 32.111 32.500 -0.139 0.000 0.956 152 K HN 0.737 nan 8.250 nan 0.000 0.477 153 G N 1.404 110.070 108.800 -0.223 0.000 2.175 153 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 153 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 153 G C -0.337 174.404 174.900 -0.266 0.000 0.982 153 G CA 0.082 45.039 45.100 -0.239 0.000 0.641 153 G HN 0.483 nan 8.290 nan 0.000 0.527 154 V N 0.587 120.336 119.914 -0.275 0.000 2.435 154 V HA 0.861 4.981 4.120 0.000 0.000 0.290 154 V C 0.694 176.681 176.094 -0.178 0.000 1.030 154 V CA 0.288 62.435 62.300 -0.255 0.000 0.881 154 V CB 1.563 33.173 31.823 -0.355 0.000 0.983 154 V HN 1.106 nan 8.190 nan 0.000 0.445 155 G N 2.740 111.475 108.800 -0.109 0.000 2.718 155 G HA2 0.656 4.616 3.960 0.000 0.000 0.295 155 G HA3 0.656 4.616 3.960 0.000 0.000 0.295 155 G C -1.594 173.355 174.900 0.082 0.000 1.421 155 G CA -0.600 44.505 45.100 0.008 0.000 0.902 155 G HN 0.337 nan 8.290 nan 0.000 0.501 156 F N 0.747 120.806 119.950 0.181 0.000 2.396 156 F HA 0.487 5.014 4.527 0.000 0.000 0.343 156 F C 1.195 177.083 175.800 0.147 0.000 1.104 156 F CA -0.491 57.617 58.000 0.181 0.000 1.161 156 F CB 1.545 40.669 39.000 0.206 0.000 1.146 156 F HN 0.389 nan 8.300 nan 0.000 0.522 157 R N 3.879 124.539 120.500 0.267 0.000 2.265 157 R HA 0.651 4.991 4.340 0.000 0.000 0.314 157 R C -1.366 174.922 176.300 -0.020 0.000 1.053 157 R CA -0.429 55.645 56.100 -0.044 0.000 0.931 157 R CB 0.790 31.080 30.300 -0.017 0.000 1.024 157 R HN 0.611 nan 8.270 nan 0.000 0.457 158 V N 0.819 120.644 119.914 -0.148 0.000 3.158 158 V HA 0.882 5.002 4.120 0.000 0.000 0.311 158 V C 0.503 176.516 176.094 -0.135 0.000 1.181 158 V CA -0.122 62.133 62.300 -0.074 0.000 1.054 158 V CB 0.925 32.730 31.823 -0.030 0.000 1.085 158 V HN 1.131 nan 8.190 nan 0.000 0.446 159 G N -0.142 108.594 108.800 -0.106 0.000 2.601 159 G HA2 0.346 4.306 3.960 0.000 0.000 0.261 159 G HA3 0.346 4.306 3.960 0.000 0.000 0.261 159 G C 1.149 176.007 174.900 -0.071 0.000 1.289 159 G CA 0.621 45.663 45.100 -0.095 0.000 0.920 159 G HN 3.238 nan 8.290 nan 0.000 0.571 160 G N -1.709 107.057 108.800 -0.057 0.000 2.601 160 G HA2 -0.052 3.908 3.960 0.000 0.000 0.252 160 G HA3 -0.052 3.908 3.960 0.000 0.000 0.252 160 G C 0.665 175.558 174.900 -0.013 0.000 1.294 160 G CA 1.202 46.282 45.100 -0.034 0.000 0.912 160 G HN 1.614 nan 8.290 nan 0.000 0.574 161 E N -0.461 119.742 120.200 0.004 0.000 2.230 161 E HA 0.109 4.459 4.350 0.000 0.000 0.192 161 E C 2.510 179.132 176.600 0.038 0.000 0.987 161 E CA 1.555 57.967 56.400 0.020 0.000 0.841 161 E CB 0.044 29.759 29.700 0.025 0.000 0.783 161 E HN 0.711 nan 8.360 nan 0.000 0.481 162 T N -2.650 111.931 114.554 0.046 0.000 2.959 162 T HA 0.215 4.566 4.350 0.000 0.000 0.254 162 T C 1.043 175.812 174.700 0.115 0.000 1.003 162 T CA 0.004 62.156 62.100 0.086 0.000 0.950 162 T CB 0.476 69.401 68.868 0.095 0.000 1.090 162 T HN 0.071 nan 8.240 nan 0.000 0.503 163 G N 1.273 110.112 108.800 0.066 0.000 2.580 163 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 163 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 163 G C -0.373 174.564 174.900 0.062 0.000 1.212 163 G CA -0.605 44.541 45.100 0.078 0.000 0.939 163 G HN 0.321 nan 8.290 nan 0.000 0.513 164 S N 0.073 115.813 115.700 0.068 0.000 2.552 164 S HA 0.086 4.556 4.470 0.000 0.000 0.289 164 S C 1.012 175.560 174.600 -0.086 0.000 1.304 164 S CA -0.257 57.956 58.200 0.022 0.000 1.063 164 S CB 1.198 64.410 63.200 0.020 0.000 0.848 164 S HN 0.489 nan 8.310 nan 0.000 0.499 165 K N 1.337 121.707 120.400 -0.049 0.000 2.352 165 K HA 0.205 4.525 4.320 0.000 0.000 0.194 165 K C -0.404 175.957 176.600 -0.398 0.000 1.038 165 K CA 0.782 56.960 56.287 -0.182 0.000 1.023 165 K CB 0.143 32.584 32.500 -0.098 0.000 0.840 165 K HN 0.606 nan 8.250 nan 0.000 0.519 166 Y N -1.249 118.955 120.300 -0.161 0.000 2.605 166 Y HA 0.419 4.969 4.550 0.000 0.000 0.343 166 Y C -0.444 175.338 175.900 -0.197 0.000 1.036 166 Y CA -1.291 56.730 58.100 -0.132 0.000 1.065 166 Y CB 1.398 39.870 38.460 0.020 0.000 1.288 166 Y HN -0.289 nan 8.280 nan 0.000 0.481 167 F N 0.867 121.003 119.950 0.311 0.000 2.495 167 F HA 0.690 5.217 4.527 0.000 0.000 0.327 167 F C -0.678 175.294 175.800 0.286 0.000 1.103 167 F CA -1.362 56.788 58.000 0.250 0.000 0.949 167 F CB 1.744 40.853 39.000 0.183 0.000 1.142 167 F HN 0.008 nan 8.300 nan 0.000 0.457 168 V N 4.727 124.944 119.914 0.506 0.000 2.487 168 V HA 0.469 4.589 4.120 0.000 0.000 0.298 168 V C -0.939 175.386 176.094 0.385 0.000 1.028 168 V CA -0.770 61.775 62.300 0.408 0.000 0.860 168 V CB 1.923 33.976 31.823 0.384 0.000 0.991 168 V HN 0.561 nan 8.190 nan 0.000 0.427 169 L N 4.441 125.796 121.223 0.221 0.000 2.317 169 L HA 0.658 4.998 4.340 0.000 0.000 0.281 169 L C -0.350 176.579 176.870 0.097 0.000 1.024 169 L CA 0.223 55.151 54.840 0.145 0.000 0.810 169 L CB 1.670 43.771 42.059 0.070 0.000 1.240 169 L HN 0.825 nan 8.230 nan 0.000 0.427 170 Q N 3.967 123.847 119.800 0.134 0.000 2.330 170 Q HA 0.664 5.005 4.340 0.000 0.000 0.269 170 Q C -2.059 173.928 176.000 -0.022 0.000 1.022 170 Q CA -0.766 55.105 55.803 0.114 0.000 0.796 170 Q CB 2.003 30.930 28.738 0.316 0.000 1.271 170 Q HN 0.613 nan 8.270 nan 0.000 0.450 171 V N 4.093 123.935 119.914 -0.119 0.000 2.487 171 V HA 0.275 4.395 4.120 0.000 0.000 0.298 171 V C -0.711 175.051 176.094 -0.553 0.000 1.028 171 V CA -0.698 61.387 62.300 -0.359 0.000 0.860 171 V CB 1.559 33.140 31.823 -0.403 0.000 0.991 171 V HN 0.823 nan 8.190 nan 0.000 0.427 172 H N 5.053 123.595 119.070 -0.880 0.000 2.641 172 H HA 0.399 4.955 4.556 -0.000 0.000 0.295 172 H C -1.430 173.488 175.328 -0.684 0.000 1.070 172 H CA -0.649 54.817 56.048 -0.971 0.000 1.257 172 H CB 0.581 29.642 29.762 -1.167 0.000 1.393 172 H HN 0.615 nan 8.280 nan 0.000 0.464 173 Y N 4.224 124.299 120.300 -0.376 0.000 2.504 173 Y HA 0.161 4.711 4.550 0.000 0.000 0.351 173 Y C 1.178 176.815 175.900 -0.438 0.000 0.988 173 Y CA 0.198 58.114 58.100 -0.307 0.000 1.239 173 Y CB 1.473 39.783 38.460 -0.251 0.000 1.128 173 Y HN 0.813 nan 8.280 nan 0.000 0.525 174 G N 1.900 110.493 108.800 -0.344 0.000 2.670 174 G HA2 -0.163 3.798 3.960 0.000 0.000 0.215 174 G HA3 -0.163 3.798 3.960 0.000 0.000 0.215 174 G C -0.361 174.510 174.900 -0.048 0.000 1.359 174 G CA 0.109 45.027 45.100 -0.303 0.000 0.897 174 G HN 0.557 nan 8.290 nan 0.000 0.552 175 D N 0.668 121.087 120.400 0.031 0.000 2.325 175 D HA 0.218 4.858 4.640 0.000 0.000 0.251 175 D C 1.040 177.416 176.300 0.127 0.000 1.196 175 D CA -0.504 53.539 54.000 0.071 0.000 0.866 175 D CB 0.407 41.253 40.800 0.076 0.000 1.101 175 D HN 0.319 nan 8.370 nan 0.000 0.476 176 I N 1.313 121.955 120.570 0.121 0.000 3.862 176 I HA 0.185 4.355 4.170 0.000 0.000 0.328 176 I C 1.280 177.522 176.117 0.210 0.000 1.474 176 I CA -0.441 60.978 61.300 0.200 0.000 1.215 176 I CB -0.109 37.923 38.000 0.054 0.000 1.183 176 I HN 0.245 nan 8.210 nan 0.000 0.413 177 S N 2.147 117.937 115.700 0.151 0.000 2.343 177 S HA -0.148 4.322 4.470 0.000 0.000 0.219 177 S C 2.001 176.665 174.600 0.107 0.000 1.033 177 S CA 0.944 59.209 58.200 0.107 0.000 1.014 177 S CB -0.714 62.531 63.200 0.075 0.000 0.915 177 S HN 0.605 nan 8.310 nan 0.000 0.435 178 A N -0.333 122.542 122.820 0.092 0.000 2.247 178 A HA 0.314 4.634 4.320 0.000 0.000 0.205 178 A C 1.003 178.568 177.584 -0.032 0.000 1.261 178 A CA 0.278 52.331 52.037 0.026 0.000 0.853 178 A CB -1.101 17.889 19.000 -0.017 0.000 0.793 178 A HN 0.556 nan 8.150 nan 0.000 0.487 179 F N -1.760 118.214 119.950 0.040 0.000 2.639 179 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 179 F C 1.819 177.577 175.800 -0.070 0.000 1.097 179 F CA -0.180 57.743 58.000 -0.127 0.000 1.294 179 F CB 0.419 39.284 39.000 -0.224 0.000 1.027 179 F HN 0.157 nan 8.300 nan 0.000 0.550 180 R N 0.970 121.538 120.500 0.113 0.000 2.189 180 R HA -0.056 4.284 4.340 0.000 0.000 0.218 180 R C 0.994 177.336 176.300 0.070 0.000 1.074 180 R CA 1.303 57.452 56.100 0.082 0.000 0.991 180 R CB -0.746 29.591 30.300 0.061 0.000 0.883 180 R HN 0.143 nan 8.270 nan 0.000 0.457 181 D N 0.542 120.992 120.400 0.083 0.000 2.351 181 D HA -0.083 4.557 4.640 0.000 0.000 0.216 181 D C 0.070 176.423 176.300 0.088 0.000 0.968 181 D CA 0.596 54.648 54.000 0.088 0.000 0.899 181 D CB -0.094 40.783 40.800 0.130 0.000 0.907 181 D HN 0.181 nan 8.370 nan 0.000 0.514 182 N N 0.498 119.241 118.700 0.071 0.000 2.725 182 N HA -0.194 4.546 4.740 0.000 0.000 0.249 182 N C -0.637 174.906 175.510 0.056 0.000 1.103 182 N CA 0.783 53.869 53.050 0.059 0.000 0.707 182 N CB -1.806 36.712 38.487 0.051 0.000 1.043 182 N HN 0.655 nan 8.380 nan 0.000 0.553 183 H N -0.833 118.267 119.070 0.051 0.000 2.629 183 H HA 0.491 5.047 4.556 0.000 0.000 0.357 183 H C 0.344 175.741 175.328 0.115 0.000 1.121 183 H CA -0.223 55.828 56.048 0.003 0.000 1.406 183 H CB 0.802 30.491 29.762 -0.122 0.000 1.456 183 H HN -0.049 nan 8.280 nan 0.000 0.579 184 K N 1.757 122.256 120.400 0.166 0.000 2.218 184 K HA 0.126 4.446 4.320 0.000 0.000 0.276 184 K C -0.768 175.981 176.600 0.248 0.000 1.022 184 K CA -0.305 56.058 56.287 0.127 0.000 0.946 184 K CB 0.667 33.195 32.500 0.047 0.000 1.000 184 K HN 0.726 nan 8.250 nan 0.000 0.468 185 D N 0.756 121.284 120.400 0.212 0.000 2.362 185 D HA 0.266 4.906 4.640 0.000 0.000 0.247 185 D C -0.907 175.468 176.300 0.126 0.000 1.050 185 D CA -0.585 53.576 54.000 0.268 0.000 0.839 185 D CB 0.999 42.099 40.800 0.500 0.000 1.283 185 D HN 0.421 nan 8.370 nan 0.000 0.477 186 c N 2.654 121.318 118.600 0.107 0.000 2.778 186 c HA 0.386 4.957 4.570 0.000 0.000 0.252 186 c C 0.268 174.379 174.090 0.035 0.000 1.693 186 c CA -0.473 55.884 56.329 0.047 0.000 1.724 186 c CB -1.348 41.172 42.510 0.017 0.000 3.153 186 c HN 0.520 nan 8.230 nan 0.000 0.493 187 S N 1.111 116.855 115.700 0.073 0.000 2.579 187 S HA 0.627 5.097 4.470 0.000 0.000 0.275 187 S C 0.729 175.303 174.600 -0.043 0.000 1.345 187 S CA 0.799 58.996 58.200 -0.006 0.000 1.031 187 S CB 1.019 64.217 63.200 -0.002 0.000 0.892 187 S HN 0.897 nan 8.310 nan 0.000 0.529 188 G N 0.149 108.886 108.800 -0.104 0.000 2.393 188 G HA2 0.474 4.434 3.960 0.000 0.000 0.264 188 G HA3 0.474 4.434 3.960 0.000 0.000 0.264 188 G C -1.866 172.963 174.900 -0.119 0.000 1.221 188 G CA -0.445 44.603 45.100 -0.087 0.000 0.912 188 G HN 0.725 nan 8.290 nan 0.000 0.483 189 V N 0.116 119.971 119.914 -0.097 0.000 2.888 189 V HA 0.715 4.835 4.120 0.000 0.000 0.309 189 V C -0.352 175.665 176.094 -0.130 0.000 1.114 189 V CA -0.617 61.604 62.300 -0.131 0.000 0.940 189 V CB 1.823 33.560 31.823 -0.143 0.000 1.021 189 V HN 0.966 nan 8.190 nan 0.000 0.426 190 S N 2.999 118.616 115.700 -0.138 0.000 2.433 190 S HA 0.695 5.165 4.470 0.000 0.000 0.310 190 S C -0.723 173.775 174.600 -0.170 0.000 1.097 190 S CA -0.421 57.705 58.200 -0.124 0.000 1.103 190 S CB 1.015 64.155 63.200 -0.100 0.000 0.992 190 S HN 0.509 nan 8.310 nan 0.000 0.469 191 V N 5.869 125.659 119.914 -0.206 0.000 2.472 191 V HA 0.373 4.493 4.120 0.000 0.000 0.290 191 V C 0.122 176.070 176.094 -0.242 0.000 1.037 191 V CA -0.809 61.297 62.300 -0.323 0.000 0.908 191 V CB 1.318 32.868 31.823 -0.456 0.000 0.985 191 V HN 0.957 nan 8.190 nan 0.000 0.454 192 H N 5.357 124.179 119.070 -0.413 0.000 2.556 192 H HA 0.524 5.080 4.556 0.000 0.000 0.310 192 H C -1.253 173.839 175.328 -0.393 0.000 1.057 192 H CA -0.951 54.889 56.048 -0.346 0.000 1.264 192 H CB 0.798 30.400 29.762 -0.267 0.000 1.404 192 H HN 0.384 nan 8.280 nan 0.000 0.462 193 L N 4.382 125.450 121.223 -0.259 0.000 2.334 193 L HA 0.370 4.710 4.340 0.000 0.000 0.273 193 L C 0.365 177.043 176.870 -0.320 0.000 1.013 193 L CA -0.371 54.212 54.840 -0.429 0.000 0.816 193 L CB 1.751 43.309 42.059 -0.835 0.000 1.278 193 L HN 0.678 nan 8.230 nan 0.000 0.431 194 T N 1.221 115.696 114.554 -0.131 0.000 2.903 194 T HA 0.452 4.802 4.350 0.000 0.000 0.299 194 T C 0.603 175.406 174.700 0.172 0.000 1.093 194 T CA -0.446 61.661 62.100 0.012 0.000 1.002 194 T CB 1.531 70.376 68.868 -0.037 0.000 1.127 194 T HN 0.669 nan 8.240 nan 0.000 0.488 195 R N 1.373 121.987 120.500 0.189 0.000 2.312 195 R HA 0.288 4.628 4.340 0.000 0.000 0.205 195 R C 0.207 176.653 176.300 0.244 0.000 0.904 195 R CA -0.053 56.195 56.100 0.246 0.000 1.052 195 R CB 0.416 30.823 30.300 0.179 0.000 1.014 195 R HN 0.353 nan 8.270 nan 0.000 0.503 196 V N 4.030 124.012 119.914 0.113 0.000 2.479 196 V HA 0.082 4.202 4.120 0.000 0.000 0.281 196 V C -2.107 173.838 176.094 -0.248 0.000 1.031 196 V CA -1.482 60.802 62.300 -0.028 0.000 1.038 196 V CB 0.622 32.405 31.823 -0.067 0.000 0.981 196 V HN -0.030 nan 8.190 nan 0.000 0.478 197 P HA 0.106 nan 4.420 nan 0.000 0.268 197 P C -0.486 176.331 177.300 -0.804 0.000 1.204 197 P CA -0.068 62.530 63.100 -0.837 0.000 0.768 197 P CB 0.388 31.909 31.700 -0.300 0.000 0.842 198 Q N 4.517 123.639 119.800 -1.131 0.000 2.235 198 Q HA 0.192 4.532 4.340 0.000 0.000 0.250 198 Q C -1.397 174.384 176.000 -0.365 0.000 0.909 198 Q CA -1.923 53.525 55.803 -0.592 0.000 0.910 198 Q CB 0.553 28.995 28.738 -0.493 0.000 1.223 198 Q HN 0.371 nan 8.270 nan 0.000 0.432 199 P HA -0.048 nan 4.420 nan 0.000 0.221 199 P C -0.053 177.159 177.300 -0.147 0.000 1.150 199 P CA 0.978 63.964 63.100 -0.190 0.000 0.800 199 P CB 0.590 32.185 31.700 -0.176 0.000 0.787 200 L N 0.080 121.208 121.223 -0.158 0.000 2.365 200 L HA 0.455 4.795 4.340 0.000 0.000 0.273 200 L C -0.004 176.850 176.870 -0.027 0.000 1.000 200 L CA -1.080 53.712 54.840 -0.080 0.000 0.819 200 L CB 2.317 44.236 42.059 -0.235 0.000 1.284 200 L HN -0.259 nan 8.230 nan 0.000 0.418 201 I N 2.104 122.730 120.570 0.094 0.000 2.404 201 I HA 0.520 4.690 4.170 0.000 0.000 0.293 201 I C 0.425 176.601 176.117 0.097 0.000 0.992 201 I CA -0.436 60.923 61.300 0.098 0.000 1.149 201 I CB 1.795 39.883 38.000 0.148 0.000 1.315 201 I HN 0.650 nan 8.210 nan 0.000 0.446 202 A N 4.485 127.231 122.820 -0.123 0.000 2.340 202 A HA 0.831 5.151 4.320 0.000 0.000 0.268 202 A C 0.354 177.693 177.584 -0.408 0.000 1.100 202 A CA -0.033 51.778 52.037 -0.377 0.000 0.803 202 A CB 0.856 19.188 19.000 -1.113 0.000 1.043 202 A HN 0.949 nan 8.150 nan 0.000 0.488 203 G N -0.603 107.812 108.800 -0.642 0.000 2.721 203 G HA2 0.594 4.554 3.960 0.000 0.000 0.296 203 G HA3 0.594 4.554 3.960 0.000 0.000 0.296 203 G C -1.386 173.050 174.900 -0.773 0.000 1.383 203 G CA -0.536 44.187 45.100 -0.628 0.000 0.788 203 G HN 0.897 nan 8.290 nan 0.000 0.500 204 M N 0.204 119.687 119.600 -0.195 0.000 2.326 204 M HA 0.633 5.113 4.480 0.000 0.000 0.292 204 M C -2.316 174.286 176.300 0.503 0.000 1.081 204 M CA -0.953 54.451 55.300 0.174 0.000 0.919 204 M CB 2.017 34.832 32.600 0.358 0.000 1.634 204 M HN 0.496 nan 8.290 nan 0.000 0.451 205 Y N 5.627 126.220 120.300 0.488 0.000 2.402 205 Y HA 0.641 5.191 4.550 0.000 0.000 0.332 205 Y C -1.831 174.236 175.900 0.278 0.000 0.960 205 Y CA -1.203 57.156 58.100 0.432 0.000 1.228 205 Y CB 0.949 39.656 38.460 0.411 0.000 1.120 205 Y HN 0.727 nan 8.280 nan 0.000 0.491 206 L N 7.010 128.378 121.223 0.241 0.000 2.257 206 L HA 0.538 4.878 4.340 0.000 0.000 0.290 206 L C -1.147 175.798 176.870 0.124 0.000 1.044 206 L CA -0.316 54.600 54.840 0.126 0.000 0.810 206 L CB 0.629 42.705 42.059 0.028 0.000 1.193 206 L HN 0.622 nan 8.230 nan 0.000 0.425 207 M N 7.969 127.657 119.600 0.145 0.000 2.129 207 M HA 0.505 4.985 4.480 0.000 0.000 0.348 207 M C -0.584 175.740 176.300 0.039 0.000 1.116 207 M CA -0.272 55.123 55.300 0.157 0.000 1.022 207 M CB 1.358 34.078 32.600 0.201 0.000 1.599 207 M HN 0.734 nan 8.290 nan 0.000 0.449 208 M N 0.901 120.526 119.600 0.041 0.000 2.378 208 M HA 0.612 5.092 4.480 0.000 0.000 0.289 208 M C -1.264 175.061 176.300 0.041 0.000 1.136 208 M CA -0.629 54.685 55.300 0.024 0.000 0.917 208 M CB 2.140 34.739 32.600 -0.002 0.000 1.669 208 M HN 0.328 nan 8.290 nan 0.000 0.461 209 S N 1.701 117.430 115.700 0.048 0.000 2.580 209 S HA 0.422 4.892 4.470 0.000 0.000 0.274 209 S C 0.930 175.545 174.600 0.025 0.000 1.329 209 S CA -0.507 57.718 58.200 0.042 0.000 1.036 209 S CB 1.489 64.725 63.200 0.060 0.000 0.919 209 S HN 0.806 nan 8.310 nan 0.000 0.515 210 V N -1.121 118.803 119.914 0.016 0.000 3.497 210 V HA 0.222 4.342 4.120 0.000 0.000 0.272 210 V C 0.786 176.880 176.094 0.000 0.000 1.474 210 V CA 0.386 62.691 62.300 0.009 0.000 1.025 210 V CB -0.022 31.805 31.823 0.008 0.000 0.820 210 V HN 0.797 nan 8.190 nan 0.000 0.437 211 D N 0.257 120.655 120.400 -0.004 0.000 2.433 211 D HA 0.093 4.733 4.640 0.000 0.000 0.211 211 D C 0.661 176.949 176.300 -0.020 0.000 1.114 211 D CA 0.335 54.328 54.000 -0.013 0.000 0.837 211 D CB -0.437 40.355 40.800 -0.013 0.000 0.984 211 D HN 0.387 nan 8.370 nan 0.000 0.505 212 T N 0.438 114.975 114.554 -0.028 0.000 2.946 212 T HA 0.297 4.647 4.350 0.000 0.000 0.312 212 T C 0.117 174.775 174.700 -0.070 0.000 1.066 212 T CA -0.060 62.006 62.100 -0.057 0.000 1.138 212 T CB 1.533 70.342 68.868 -0.098 0.000 1.014 212 T HN -0.050 nan 8.240 nan 0.000 0.544 213 V N 4.206 124.080 119.914 -0.067 0.000 2.569 213 V HA 0.391 4.511 4.120 0.000 0.000 0.301 213 V C -0.280 175.770 176.094 -0.072 0.000 1.044 213 V CA -0.757 61.512 62.300 -0.052 0.000 0.874 213 V CB 1.765 33.575 31.823 -0.022 0.000 1.002 213 V HN 0.789 nan 8.190 nan 0.000 0.424 214 I N 6.785 127.294 120.570 -0.100 0.000 2.388 214 I HA 0.349 4.519 4.170 0.000 0.000 0.281 214 I C -2.417 173.674 176.117 -0.044 0.000 1.046 214 I CA -1.838 59.410 61.300 -0.087 0.000 1.187 214 I CB 1.647 39.550 38.000 -0.162 0.000 1.351 214 I HN 0.390 nan 8.210 nan 0.000 0.472 215 P HA 0.041 nan 4.420 nan 0.000 0.267 215 P C -2.347 174.948 177.300 -0.008 0.000 1.200 215 P CA -0.775 62.318 63.100 -0.011 0.000 0.772 215 P CB -0.185 31.512 31.700 -0.005 0.000 0.855 216 P HA -0.043 nan 4.420 nan 0.000 0.268 216 P C 0.942 178.243 177.300 0.003 0.000 1.204 216 P CA 0.967 64.066 63.100 -0.002 0.000 0.768 216 P CB 0.238 31.938 31.700 -0.001 0.000 0.842 217 G N 1.951 110.755 108.800 0.006 0.000 2.257 217 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 217 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 217 G C 0.327 175.234 174.900 0.012 0.000 0.984 217 G CA 0.535 45.640 45.100 0.009 0.000 0.626 217 G HN 0.665 nan 8.290 nan 0.000 0.540 218 E N 0.920 121.127 120.200 0.012 0.000 2.585 218 E HA 0.252 4.602 4.350 0.000 0.000 0.252 218 E C 1.515 178.129 176.600 0.024 0.000 0.981 218 E CA 0.688 57.097 56.400 0.015 0.000 0.943 218 E CB 0.501 30.209 29.700 0.015 0.000 0.923 218 E HN 0.417 nan 8.360 nan 0.000 0.486 219 K N 2.719 123.131 120.400 0.020 0.000 2.097 219 K HA -0.016 4.304 4.320 0.000 0.000 0.205 219 K C -0.403 176.215 176.600 0.031 0.000 1.050 219 K CA 0.992 57.292 56.287 0.022 0.000 0.938 219 K CB 0.360 32.868 32.500 0.013 0.000 0.718 219 K HN 0.375 nan 8.250 nan 0.000 0.442 220 V N 1.274 121.207 119.914 0.032 0.000 2.655 220 V HA 0.259 4.379 4.120 0.000 0.000 0.301 220 V C -1.219 174.906 176.094 0.051 0.000 1.082 220 V CA -0.929 61.395 62.300 0.041 0.000 0.899 220 V CB 1.990 33.825 31.823 0.020 0.000 1.014 220 V HN -0.178 nan 8.190 nan 0.000 0.429 221 V N 4.548 124.518 119.914 0.092 0.000 2.588 221 V HA 0.495 4.616 4.120 0.000 0.000 0.304 221 V C -0.201 175.980 176.094 0.144 0.000 1.042 221 V CA -0.726 61.636 62.300 0.103 0.000 0.877 221 V CB 2.167 34.055 31.823 0.110 0.000 0.996 221 V HN 0.934 nan 8.190 nan 0.000 0.425 222 N N 1.944 120.691 118.700 0.079 0.000 2.456 222 N HA 0.776 5.516 4.740 0.000 0.000 0.296 222 N C -0.578 174.969 175.510 0.062 0.000 1.102 222 N CA -0.492 52.584 53.050 0.043 0.000 0.924 222 N CB 1.908 40.379 38.487 -0.028 0.000 1.186 222 N HN 0.834 nan 8.380 nan 0.000 0.492 223 A N 1.667 124.523 122.820 0.060 0.000 2.409 223 A HA 0.335 4.655 4.320 0.000 0.000 0.300 223 A C -1.392 176.154 177.584 -0.064 0.000 1.273 223 A CA -0.802 51.272 52.037 0.062 0.000 0.774 223 A CB 0.414 19.566 19.000 0.253 0.000 1.144 223 A HN 0.551 nan 8.150 nan 0.000 0.472 224 D N 1.528 121.802 120.400 -0.211 0.000 2.175 224 D HA 0.660 5.300 4.640 0.000 0.000 0.248 224 D C -0.288 175.895 176.300 -0.194 0.000 1.047 224 D CA 0.314 54.037 54.000 -0.462 0.000 0.883 224 D CB 1.658 41.782 40.800 -1.126 0.000 1.180 224 D HN 0.454 nan 8.370 nan 0.000 0.438 225 I N 0.784 121.348 120.570 -0.009 0.000 2.569 225 I HA 0.371 4.541 4.170 0.000 0.000 0.290 225 I C -0.628 175.654 176.117 0.276 0.000 1.088 225 I CA -0.667 60.707 61.300 0.123 0.000 1.047 225 I CB 2.035 40.113 38.000 0.130 0.000 1.237 225 I HN 0.337 nan 8.210 nan 0.000 0.421 226 S N 4.046 119.883 115.700 0.227 0.000 2.535 226 S HA 0.788 5.258 4.470 0.000 0.000 0.272 226 S C -1.276 173.407 174.600 0.139 0.000 1.149 226 S CA -0.652 57.678 58.200 0.217 0.000 0.888 226 S CB 1.769 65.146 63.200 0.296 0.000 1.110 226 S HN 0.693 nan 8.310 nan 0.000 0.463 227 c N 1.738 120.402 118.600 0.106 0.000 3.170 227 c HA 0.632 5.202 4.570 0.000 0.000 0.319 227 c C -0.678 173.444 174.090 0.053 0.000 1.260 227 c CA -0.610 55.776 56.329 0.094 0.000 1.374 227 c CB 2.063 44.670 42.510 0.162 0.000 1.739 227 c HN 1.036 nan 8.230 nan 0.000 0.479 228 Q N 0.853 120.668 119.800 0.024 0.000 2.243 228 Q HA 0.372 4.712 4.340 0.000 0.000 0.252 228 Q C -1.552 174.441 176.000 -0.013 0.000 0.909 228 Q CA -0.245 55.553 55.803 -0.009 0.000 0.922 228 Q CB 0.928 29.646 28.738 -0.033 0.000 1.215 228 Q HN 0.766 nan 8.270 nan 0.000 0.427 229 Y N 3.439 123.645 120.300 -0.158 0.000 2.336 229 Y HA 0.177 4.727 4.550 0.000 0.000 0.335 229 Y C -0.339 175.297 175.900 -0.440 0.000 1.046 229 Y CA 0.408 58.391 58.100 -0.195 0.000 1.198 229 Y CB 0.730 39.074 38.460 -0.195 0.000 1.182 229 Y HN 0.595 nan 8.280 nan 0.000 0.502 230 K N 6.662 126.515 120.400 -0.911 0.000 2.934 230 K HA 0.249 4.569 4.320 0.000 0.000 0.210 230 K C -0.846 175.124 176.600 -1.050 0.000 1.122 230 K CA -0.140 55.371 56.287 -1.293 0.000 1.033 230 K CB 0.387 32.380 32.500 -0.844 0.000 0.779 230 K HN 0.611 nan 8.250 nan 0.000 0.459 231 M N -0.501 118.533 119.600 -0.942 0.000 2.788 231 M HA 0.338 4.818 4.480 0.000 0.000 0.291 231 M C 0.032 176.312 176.300 -0.032 0.000 1.213 231 M CA -0.979 54.078 55.300 -0.404 0.000 0.768 231 M CB 0.259 32.617 32.600 -0.402 0.000 1.766 231 M HN -0.079 nan 8.290 nan 0.000 0.460 232 Y N 1.616 121.955 120.300 0.065 0.000 2.459 232 Y HA 0.104 4.654 4.550 -0.000 0.000 0.349 232 Y C -1.507 174.502 175.900 0.181 0.000 1.266 232 Y CA -0.561 57.584 58.100 0.075 0.000 1.483 232 Y CB -0.400 38.037 38.460 -0.039 0.000 1.362 232 Y HN 0.275 nan 8.280 nan 0.000 0.628 233 P HA -0.012 nan 4.420 nan 0.000 0.268 233 P C -0.841 176.490 177.300 0.052 0.000 1.204 233 P CA 0.215 63.377 63.100 0.103 0.000 0.768 233 P CB 0.424 32.149 31.700 0.041 0.000 0.842 234 M N 2.046 121.534 119.600 -0.187 0.000 2.664 234 M HA 0.559 5.039 4.480 0.000 0.000 0.314 234 M C -1.170 174.911 176.300 -0.365 0.000 1.200 234 M CA -0.587 54.583 55.300 -0.216 0.000 0.916 234 M CB 2.073 34.380 32.600 -0.489 0.000 1.717 234 M HN 0.177 nan 8.290 nan 0.000 0.470 235 H N 0.861 119.740 119.070 -0.318 0.000 2.587 235 H HA 0.538 5.094 4.556 -0.000 0.000 0.325 235 H C -1.026 174.179 175.328 -0.206 0.000 1.012 235 H CA -0.417 55.391 56.048 -0.400 0.000 1.213 235 H CB 1.784 31.041 29.762 -0.840 0.000 1.431 235 H HN 0.567 nan 8.280 nan 0.000 0.492 236 V N 5.487 125.408 119.914 0.011 0.000 2.555 236 V HA -0.041 4.079 4.120 0.000 0.000 0.286 236 V C 0.543 176.757 176.094 0.199 0.000 1.044 236 V CA 0.459 62.808 62.300 0.082 0.000 1.026 236 V CB -0.157 31.685 31.823 0.033 0.000 0.981 236 V HN 0.858 nan 8.190 nan 0.000 0.480 237 F N 1.856 121.911 119.950 0.174 0.000 2.834 237 F HA 0.864 5.390 4.527 -0.000 0.000 0.332 237 F C 0.368 176.291 175.800 0.203 0.000 1.056 237 F CA 0.010 58.126 58.000 0.194 0.000 1.178 237 F CB 0.121 39.265 39.000 0.240 0.000 1.037 237 F HN 0.506 nan 8.300 nan 0.000 0.580 238 A N 0.451 123.220 122.820 -0.085 0.000 2.610 238 A HA 0.741 5.061 4.320 0.000 0.000 0.291 238 A C -2.031 175.715 177.584 0.270 0.000 1.086 238 A CA -0.485 51.612 52.037 0.100 0.000 0.677 238 A CB 1.118 20.126 19.000 0.013 0.000 1.278 238 A HN 0.665 nan 8.150 nan 0.000 0.414 239 Y N -1.001 119.497 120.300 0.330 0.000 2.581 239 Y HA 0.865 5.415 4.550 0.000 0.000 0.337 239 Y C -0.915 175.119 175.900 0.223 0.000 1.108 239 Y CA -0.954 57.349 58.100 0.338 0.000 1.033 239 Y CB 1.261 39.826 38.460 0.175 0.000 1.318 239 Y HN 0.943 nan 8.280 nan 0.000 0.459 240 R N 2.449 122.947 120.500 -0.004 0.000 2.621 240 R HA 0.779 5.119 4.340 0.000 0.000 0.284 240 R C -1.872 174.508 176.300 0.135 0.000 0.998 240 R CA -0.965 54.939 56.100 -0.327 0.000 0.895 240 R CB 2.409 31.960 30.300 -1.249 0.000 1.195 240 R HN 1.047 nan 8.270 nan 0.000 0.450 241 V N 0.618 120.618 119.914 0.145 0.000 2.581 241 V HA 0.656 4.776 4.120 0.000 0.000 0.303 241 V C -1.259 174.968 176.094 0.222 0.000 1.041 241 V CA -0.625 61.801 62.300 0.209 0.000 0.907 241 V CB 1.538 33.461 31.823 0.167 0.000 0.994 241 V HN 0.963 nan 8.190 nan 0.000 0.442 242 H N 1.441 120.599 119.070 0.147 0.000 2.759 242 H HA 0.810 5.366 4.556 0.000 0.000 0.354 242 H C -0.713 174.692 175.328 0.129 0.000 1.074 242 H CA 0.316 56.454 56.048 0.149 0.000 1.226 242 H CB 2.217 32.128 29.762 0.249 0.000 1.648 242 H HN 1.081 nan 8.280 nan 0.000 0.529 243 T N 2.900 117.134 114.554 -0.535 0.000 2.802 243 T HA 0.267 4.617 4.350 0.000 0.000 0.311 243 T C -0.759 173.812 174.700 -0.214 0.000 1.405 243 T CA -0.664 61.271 62.100 -0.275 0.000 1.016 243 T CB 1.020 69.842 68.868 -0.077 0.000 1.352 243 T HN 0.751 nan 8.240 nan 0.000 0.498 244 H N -0.409 118.561 119.070 -0.167 0.000 3.188 244 H HA 0.353 4.909 4.556 0.000 0.000 0.204 244 H C 0.930 176.227 175.328 -0.051 0.000 1.565 244 H CA -0.593 55.341 56.048 -0.190 0.000 1.695 244 H CB 0.467 30.119 29.762 -0.183 0.000 1.392 244 H HN 0.731 nan 8.280 nan 0.000 0.965 245 H N -0.185 118.987 119.070 0.170 0.000 2.489 245 H HA -0.072 4.484 4.556 0.000 0.000 0.293 245 H C 1.649 177.040 175.328 0.106 0.000 1.066 245 H CA 0.561 56.669 56.048 0.101 0.000 1.305 245 H CB 0.111 29.911 29.762 0.064 0.000 1.386 245 H HN 0.244 nan 8.280 nan 0.000 0.551 246 L N 0.218 121.596 121.223 0.258 0.000 2.558 246 L HA 0.105 4.445 4.340 0.000 0.000 0.225 246 L C 1.415 178.474 176.870 0.314 0.000 1.128 246 L CA -0.361 54.634 54.840 0.259 0.000 0.868 246 L CB 0.026 42.219 42.059 0.223 0.000 1.006 246 L HN 0.162 nan 8.230 nan 0.000 0.454 247 G N -0.028 108.919 108.800 0.244 0.000 2.378 247 G HA2 0.162 4.122 3.960 0.000 0.000 0.255 247 G HA3 0.162 4.122 3.960 0.000 0.000 0.255 247 G C 0.588 175.458 174.900 -0.051 0.000 1.270 247 G CA -0.264 44.817 45.100 -0.032 0.000 0.876 247 G HN -0.010 nan 8.290 nan 0.000 0.521 248 K N 0.841 121.159 120.400 -0.136 0.000 2.273 248 K HA 0.230 4.550 4.320 0.000 0.000 0.206 248 K C 0.250 176.796 176.600 -0.089 0.000 1.072 248 K CA 0.229 56.470 56.287 -0.077 0.000 0.953 248 K CB 0.647 33.111 32.500 -0.061 0.000 1.043 248 K HN 0.379 nan 8.250 nan 0.000 0.477 249 V N 1.196 121.029 119.914 -0.135 0.000 2.969 249 V HA 0.424 4.544 4.120 0.000 0.000 0.304 249 V C -1.876 174.140 176.094 -0.129 0.000 1.192 249 V CA -0.786 61.453 62.300 -0.101 0.000 0.962 249 V CB 2.298 34.083 31.823 -0.065 0.000 1.045 249 V HN -0.122 nan 8.190 nan 0.000 0.428 250 V N 5.301 125.166 119.914 -0.082 0.000 2.531 250 V HA 0.780 4.900 4.120 0.000 0.000 0.301 250 V C -0.168 175.909 176.094 -0.029 0.000 1.034 250 V CA -0.232 62.031 62.300 -0.062 0.000 0.865 250 V CB 2.092 33.893 31.823 -0.037 0.000 0.995 250 V HN 0.975 nan 8.190 nan 0.000 0.424 251 S N 2.169 117.871 115.700 0.003 0.000 2.548 251 S HA 0.908 5.378 4.470 0.000 0.000 0.286 251 S C -0.022 174.577 174.600 -0.001 0.000 1.098 251 S CA -0.603 57.575 58.200 -0.036 0.000 0.930 251 S CB 2.176 65.435 63.200 0.099 0.000 1.070 251 S HN 1.128 nan 8.310 nan 0.000 0.480 252 G N 0.781 109.442 108.800 -0.232 0.000 2.620 252 G HA2 0.740 4.700 3.960 0.000 0.000 0.301 252 G HA3 0.740 4.700 3.960 0.000 0.000 0.301 252 G C -2.167 172.495 174.900 -0.395 0.000 1.347 252 G CA -0.452 44.574 45.100 -0.124 0.000 0.971 252 G HN 0.481 nan 8.290 nan 0.000 0.488 253 Y N -0.560 119.738 120.300 -0.004 0.000 2.571 253 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 253 Y C 0.131 175.931 175.900 -0.166 0.000 1.076 253 Y CA -1.068 57.015 58.100 -0.029 0.000 1.029 253 Y CB 2.325 40.868 38.460 0.138 0.000 1.308 253 Y HN 0.617 nan 8.280 nan 0.000 0.461 254 R N 1.764 122.245 120.500 -0.031 0.000 2.265 254 R HA 0.754 5.094 4.340 0.000 0.000 0.319 254 R C -1.967 174.189 176.300 -0.240 0.000 1.006 254 R CA -0.486 55.512 56.100 -0.171 0.000 0.880 254 R CB 0.873 31.067 30.300 -0.178 0.000 1.077 254 R HN 0.543 nan 8.270 nan 0.000 0.454 255 V N 5.597 125.276 119.914 -0.391 0.000 2.384 255 V HA 0.475 4.595 4.120 0.000 0.000 0.287 255 V C -0.159 175.729 176.094 -0.344 0.000 1.020 255 V CA -0.725 61.239 62.300 -0.560 0.000 0.850 255 V CB 1.287 32.525 31.823 -0.975 0.000 0.987 255 V HN 0.759 nan 8.190 nan 0.000 0.436 256 R N 4.226 124.574 120.500 -0.254 0.000 2.502 256 R HA 0.388 4.728 4.340 0.000 0.000 0.300 256 R C -0.109 176.117 176.300 -0.123 0.000 0.984 256 R CA -0.514 55.489 56.100 -0.160 0.000 0.882 256 R CB 0.831 31.059 30.300 -0.120 0.000 1.180 256 R HN 0.765 nan 8.270 nan 0.000 0.444 257 N N 2.967 121.608 118.700 -0.100 0.000 2.716 257 N HA -0.225 4.515 4.740 0.000 0.000 0.250 257 N C 0.635 176.107 175.510 -0.063 0.000 1.033 257 N CA 1.734 54.744 53.050 -0.066 0.000 0.727 257 N CB -0.980 37.481 38.487 -0.043 0.000 0.950 257 N HN 1.107 nan 8.380 nan 0.000 0.541 258 G N -0.879 107.858 108.800 -0.104 0.000 2.234 258 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 258 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 258 G C -0.097 174.790 174.900 -0.022 0.000 0.987 258 G CA 0.748 45.807 45.100 -0.068 0.000 0.625 258 G HN 0.666 nan 8.290 nan 0.000 0.532 259 Q N -0.228 119.544 119.800 -0.045 0.000 2.261 259 Q HA 0.470 4.810 4.340 0.000 0.000 0.252 259 Q C -0.747 175.242 176.000 -0.019 0.000 0.915 259 Q CA -0.959 54.871 55.803 0.045 0.000 0.915 259 Q CB 0.436 29.192 28.738 0.030 0.000 1.204 259 Q HN 0.310 nan 8.270 nan 0.000 0.421 260 W N 2.627 123.876 121.300 -0.086 0.000 2.335 260 W HA 0.306 4.967 4.660 0.000 0.000 0.307 260 W C -0.373 176.193 176.519 0.078 0.000 1.117 260 W CA -0.362 56.944 57.345 -0.066 0.000 1.228 260 W CB 1.579 30.871 29.460 -0.280 0.000 1.240 260 W HN 0.376 nan 8.180 nan 0.000 0.468 261 T N 5.159 119.880 114.554 0.277 0.000 2.772 261 T HA 0.266 4.616 4.350 0.000 0.000 0.288 261 T C -0.499 174.328 174.700 0.212 0.000 0.994 261 T CA -0.674 61.548 62.100 0.204 0.000 0.951 261 T CB 0.571 69.475 68.868 0.059 0.000 0.933 261 T HN 0.204 nan 8.240 nan 0.000 0.447 262 L N 4.685 125.996 121.223 0.147 0.000 2.540 262 L HA 0.249 4.589 4.340 0.000 0.000 0.276 262 L C 0.664 177.383 176.870 -0.250 0.000 1.212 262 L CA 0.693 55.380 54.840 -0.255 0.000 0.893 262 L CB -0.039 41.922 42.059 -0.163 0.000 1.138 262 L HN 0.736 nan 8.230 nan 0.000 0.491 263 I N 2.805 123.126 120.570 -0.415 0.000 2.899 263 I HA 0.341 4.511 4.170 0.000 0.000 0.257 263 I C 0.974 176.791 176.117 -0.500 0.000 1.115 263 I CA 0.569 61.681 61.300 -0.312 0.000 1.451 263 I CB 0.257 38.101 38.000 -0.259 0.000 1.251 263 I HN 0.754 nan 8.210 nan 0.000 0.456 264 G N 0.604 108.946 108.800 -0.763 0.000 2.703 264 G HA2 0.617 4.577 3.960 0.000 0.000 0.294 264 G HA3 0.617 4.577 3.960 0.000 0.000 0.294 264 G C -1.597 172.835 174.900 -0.780 0.000 1.451 264 G CA -0.520 43.806 45.100 -1.290 0.000 0.869 264 G HN 0.024 nan 8.290 nan 0.000 0.516 265 R N 0.473 120.684 120.500 -0.482 0.000 2.510 265 R HA 0.648 4.988 4.340 0.000 0.000 0.287 265 R C -1.525 174.741 176.300 -0.055 0.000 1.084 265 R CA -0.624 55.354 56.100 -0.202 0.000 0.934 265 R CB 2.074 32.277 30.300 -0.163 0.000 1.201 265 R HN 0.614 nan 8.270 nan 0.000 0.431 266 Q N 2.215 122.010 119.800 -0.008 0.000 2.435 266 Q HA 0.320 4.660 4.340 0.000 0.000 0.282 266 Q C -1.853 174.127 176.000 -0.034 0.000 1.020 266 Q CA -0.856 54.934 55.803 -0.021 0.000 0.820 266 Q CB 1.768 30.530 28.738 0.040 0.000 1.436 266 Q HN 0.577 nan 8.270 nan 0.000 0.395 267 N N 3.131 121.798 118.700 -0.055 0.000 2.408 267 N HA 0.287 5.027 4.740 0.000 0.000 0.257 267 N C -1.937 173.563 175.510 -0.017 0.000 1.064 267 N CA -1.855 51.172 53.050 -0.039 0.000 0.952 267 N CB 1.232 39.697 38.487 -0.037 0.000 1.093 267 N HN 0.461 nan 8.380 nan 0.000 0.490 268 P HA -0.095 nan 4.420 nan 0.000 0.231 268 P C 0.256 177.583 177.300 0.046 0.000 1.158 268 P CA 0.914 64.023 63.100 0.015 0.000 0.763 268 P CB 0.540 32.228 31.700 -0.020 0.000 0.805 269 Q N -1.047 118.782 119.800 0.049 0.000 2.424 269 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 269 Q C 0.831 176.875 176.000 0.074 0.000 0.933 269 Q CA 0.070 55.923 55.803 0.084 0.000 0.929 269 Q CB -0.269 28.513 28.738 0.074 0.000 1.037 269 Q HN 0.283 nan 8.270 nan 0.000 0.511 270 L N 1.794 123.044 121.223 0.045 0.000 2.453 270 L HA 0.255 4.595 4.340 0.000 0.000 0.261 270 L C -2.039 174.872 176.870 0.068 0.000 1.179 270 L CA -2.095 52.768 54.840 0.039 0.000 0.813 270 L CB -0.394 41.663 42.059 -0.003 0.000 1.110 270 L HN -0.097 nan 8.230 nan 0.000 0.466 271 P HA -0.023 nan 4.420 nan 0.000 0.260 271 P C -1.099 176.217 177.300 0.027 0.000 1.172 271 P CA 0.217 63.311 63.100 -0.009 0.000 0.760 271 P CB 0.070 31.700 31.700 -0.116 0.000 0.773 272 Q N 1.874 121.651 119.800 -0.037 0.000 3.027 272 Q HA 0.425 4.766 4.340 0.000 0.000 0.260 272 Q C 0.236 176.057 176.000 -0.299 0.000 1.379 272 Q CA -0.413 55.342 55.803 -0.079 0.000 1.038 272 Q CB 0.205 28.917 28.738 -0.043 0.000 1.578 272 Q HN 0.478 nan 8.270 nan 0.000 0.571 273 A N 0.796 123.350 122.820 -0.442 0.000 2.248 273 A HA 0.622 4.942 4.320 0.000 0.000 0.316 273 A C -0.811 176.317 177.584 -0.760 0.000 1.101 273 A CA -0.568 51.072 52.037 -0.662 0.000 0.875 273 A CB 0.592 19.101 19.000 -0.820 0.000 1.207 273 A HN 0.471 nan 8.150 nan 0.000 0.504 274 F N 0.580 120.195 119.950 -0.558 0.000 2.421 274 F HA 0.401 4.928 4.527 -0.000 0.000 0.358 274 F C -0.469 175.002 175.800 -0.549 0.000 1.115 274 F CA 0.819 58.562 58.000 -0.429 0.000 1.160 274 F CB 0.418 39.261 39.000 -0.261 0.000 1.123 274 F HN 0.368 nan 8.300 nan 0.000 0.508 275 Y N 4.945 125.037 120.300 -0.348 0.000 2.334 275 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 275 Y C -1.937 173.863 175.900 -0.167 0.000 1.130 275 Y CA -2.633 55.273 58.100 -0.323 0.000 1.163 275 Y CB 0.701 38.855 38.460 -0.511 0.000 1.207 275 Y HN 0.386 nan 8.280 nan 0.000 0.471 276 P HA 0.094 nan 4.420 nan 0.000 0.274 276 P C -0.629 176.843 177.300 0.286 0.000 1.231 276 P CA -0.238 62.998 63.100 0.226 0.000 0.790 276 P CB 1.354 33.168 31.700 0.190 0.000 0.951 277 V N -0.252 119.835 119.914 0.288 0.000 2.834 277 V HA 0.114 4.234 4.120 0.000 0.000 0.301 277 V C 1.573 177.706 176.094 0.064 0.000 1.066 277 V CA -0.218 62.216 62.300 0.224 0.000 1.052 277 V CB -0.157 31.775 31.823 0.181 0.000 1.021 277 V HN 0.448 nan 8.190 nan 0.000 0.480 278 E N 2.145 122.287 120.200 -0.096 0.000 2.038 278 E HA -0.081 4.270 4.350 0.000 0.000 0.195 278 E C 0.180 176.437 176.600 -0.571 0.000 1.000 278 E CA 2.024 58.173 56.400 -0.419 0.000 0.803 278 E CB -0.667 28.611 29.700 -0.704 0.000 0.750 278 E HN 1.001 nan 8.360 nan 0.000 0.448 279 H N -1.642 117.484 119.070 0.093 0.000 2.894 279 H HA 0.478 5.034 4.556 -0.000 0.000 0.367 279 H C -2.669 172.726 175.328 0.112 0.000 1.144 279 H CA -2.703 53.402 56.048 0.095 0.000 1.180 279 H CB 1.390 31.194 29.762 0.070 0.000 1.758 279 H HN -0.151 nan 8.280 nan 0.000 0.541 280 P HA 0.048 nan 4.420 nan 0.000 0.265 280 P C -0.788 176.630 177.300 0.196 0.000 1.193 280 P CA -0.105 63.140 63.100 0.242 0.000 0.765 280 P CB 0.623 32.489 31.700 0.276 0.000 0.823 281 V N 3.735 123.720 119.914 0.118 0.000 2.443 281 V HA 0.217 4.337 4.120 0.000 0.000 0.293 281 V C 0.040 176.035 176.094 -0.165 0.000 1.021 281 V CA -0.776 61.524 62.300 -0.001 0.000 0.848 281 V CB 1.616 33.419 31.823 -0.032 0.000 0.998 281 V HN 0.599 nan 8.190 nan 0.000 0.424 282 D N 4.225 124.439 120.400 -0.309 0.000 2.304 282 D HA 0.391 5.031 4.640 0.000 0.000 0.247 282 D C -0.636 175.394 176.300 -0.450 0.000 1.089 282 D CA -0.281 53.331 54.000 -0.647 0.000 0.910 282 D CB 2.547 42.922 40.800 -0.709 0.000 1.199 282 D HN 0.233 nan 8.370 nan 0.000 0.426 283 V N 1.724 121.303 119.914 -0.558 0.000 2.444 283 V HA 0.368 4.488 4.120 0.000 0.000 0.294 283 V C 0.135 175.801 176.094 -0.714 0.000 1.022 283 V CA -0.460 61.447 62.300 -0.656 0.000 0.850 283 V CB 1.714 33.007 31.823 -0.883 0.000 0.992 283 V HN 0.739 nan 8.190 nan 0.000 0.426 284 T N 3.521 117.834 114.554 -0.402 0.000 2.930 284 T HA 0.523 4.873 4.350 0.000 0.000 0.290 284 T C -0.477 174.313 174.700 0.149 0.000 1.052 284 T CA -0.506 61.537 62.100 -0.094 0.000 1.017 284 T CB 1.480 70.324 68.868 -0.041 0.000 1.137 284 T HN 0.332 nan 8.240 nan 0.000 0.511 285 F N 2.143 122.167 119.950 0.123 0.000 2.604 285 F HA 0.325 4.852 4.527 -0.000 0.000 0.393 285 F C 1.509 177.317 175.800 0.013 0.000 1.043 285 F CA 1.776 59.821 58.000 0.074 0.000 1.227 285 F CB -0.410 38.565 39.000 -0.042 0.000 1.016 285 F HN 0.867 nan 8.300 nan 0.000 0.556 286 G N 3.184 112.145 108.800 0.268 0.000 2.284 286 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 286 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 286 G C 0.043 174.963 174.900 0.033 0.000 1.009 286 G CA -0.068 45.126 45.100 0.157 0.000 0.625 286 G HN 0.576 nan 8.290 nan 0.000 0.501 287 D N 0.459 120.859 120.400 0.001 0.000 2.358 287 D HA 0.625 5.265 4.640 0.000 0.000 0.244 287 D C 0.602 176.851 176.300 -0.086 0.000 1.163 287 D CA 0.235 54.183 54.000 -0.088 0.000 0.945 287 D CB 1.154 41.855 40.800 -0.165 0.000 1.152 287 D HN 0.347 nan 8.370 nan 0.000 0.451 288 I N 0.878 121.353 120.570 -0.159 0.000 2.498 288 I HA 0.227 4.397 4.170 0.000 0.000 0.290 288 I C -0.560 175.431 176.117 -0.210 0.000 1.032 288 I CA -0.747 60.462 61.300 -0.153 0.000 1.073 288 I CB 1.692 39.583 38.000 -0.181 0.000 1.251 288 I HN -0.009 nan 8.210 nan 0.000 0.426 289 L N 5.771 126.902 121.223 -0.153 0.000 2.289 289 L HA 0.717 5.057 4.340 0.000 0.000 0.285 289 L C 0.015 176.846 176.870 -0.064 0.000 1.049 289 L CA -0.261 54.478 54.840 -0.168 0.000 0.804 289 L CB 1.485 43.384 42.059 -0.266 0.000 1.195 289 L HN 0.657 nan 8.230 nan 0.000 0.428 290 A N 3.155 125.955 122.820 -0.033 0.000 2.386 290 A HA 0.954 5.274 4.320 0.000 0.000 0.311 290 A C -0.934 176.857 177.584 0.345 0.000 1.068 290 A CA -0.401 51.722 52.037 0.144 0.000 0.743 290 A CB 1.783 20.648 19.000 -0.225 0.000 1.258 290 A HN 0.745 nan 8.150 nan 0.000 0.429 291 A N 1.554 124.660 122.820 0.478 0.000 2.515 291 A HA 0.888 5.208 4.320 0.000 0.000 0.298 291 A C -0.545 177.260 177.584 0.368 0.000 1.059 291 A CA -0.620 51.637 52.037 0.367 0.000 0.698 291 A CB 1.420 20.540 19.000 0.200 0.000 1.289 291 A HN 1.191 nan 8.150 nan 0.000 0.404 292 R N 1.033 121.694 120.500 0.269 0.000 2.564 292 R HA 0.628 4.968 4.340 0.000 0.000 0.284 292 R C -1.875 174.434 176.300 0.015 0.000 1.031 292 R CA -0.292 55.888 56.100 0.134 0.000 0.904 292 R CB 1.492 31.905 30.300 0.189 0.000 1.199 292 R HN 0.770 nan 8.270 nan 0.000 0.443 293 c N 3.888 122.438 118.600 -0.084 0.000 2.351 293 c HA 0.539 5.109 4.570 0.000 0.000 0.326 293 c C -0.246 173.600 174.090 -0.407 0.000 1.272 293 c CA -0.670 55.475 56.329 -0.306 0.000 1.650 293 c CB 1.269 43.512 42.510 -0.446 0.000 2.257 293 c HN 0.533 nan 8.230 nan 0.000 0.505 294 V N 4.402 124.060 119.914 -0.425 0.000 2.370 294 V HA 0.499 4.619 4.120 0.000 0.000 0.279 294 V C -0.346 175.504 176.094 -0.406 0.000 1.029 294 V CA -0.009 62.123 62.300 -0.281 0.000 0.870 294 V CB 0.466 32.209 31.823 -0.133 0.000 0.984 294 V HN 0.698 nan 8.190 nan 0.000 0.451 295 F N 1.766 121.707 119.950 -0.016 0.000 2.585 295 F HA 0.795 5.323 4.527 0.000 0.000 0.350 295 F C 0.649 176.443 175.800 -0.010 0.000 1.074 295 F CA -0.605 57.386 58.000 -0.015 0.000 1.032 295 F CB 2.098 41.083 39.000 -0.025 0.000 1.330 295 F HN 0.309 nan 8.300 nan 0.000 0.495 296 T N -0.692 114.004 114.554 0.236 0.000 2.916 296 T HA 0.445 4.795 4.350 0.000 0.000 0.305 296 T C 0.399 175.155 174.700 0.093 0.000 1.119 296 T CA -0.517 61.655 62.100 0.119 0.000 1.008 296 T CB 1.734 70.649 68.868 0.078 0.000 1.129 296 T HN 0.797 nan 8.240 nan 0.000 0.480 297 G N 0.549 109.379 108.800 0.051 0.000 3.126 297 G HA2 0.170 4.130 3.960 0.000 0.000 0.224 297 G HA3 0.170 4.130 3.960 0.000 0.000 0.224 297 G C 0.173 175.087 174.900 0.023 0.000 1.142 297 G CA -0.236 44.878 45.100 0.024 0.000 0.759 297 G HN 0.679 nan 8.290 nan 0.000 0.550 298 E N 0.118 120.336 120.200 0.030 0.000 2.480 298 E HA 0.378 4.728 4.350 0.000 0.000 0.258 298 E C 1.291 177.904 176.600 0.023 0.000 0.984 298 E CA 0.879 57.292 56.400 0.023 0.000 0.930 298 E CB 0.544 30.257 29.700 0.022 0.000 0.936 298 E HN 0.251 nan 8.360 nan 0.000 0.466 299 G N 3.413 112.223 108.800 0.016 0.000 2.259 299 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 299 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 299 G C 0.060 174.969 174.900 0.014 0.000 1.001 299 G CA -0.583 44.526 45.100 0.016 0.000 0.627 299 G HN 0.364 nan 8.290 nan 0.000 0.501 300 R N 0.793 121.300 120.500 0.013 0.000 2.312 300 R HA 0.595 4.935 4.340 0.000 0.000 0.311 300 R C 0.768 177.070 176.300 0.003 0.000 1.004 300 R CA 0.157 56.261 56.100 0.006 0.000 0.902 300 R CB 1.126 31.426 30.300 -0.001 0.000 1.073 300 R HN 0.145 nan 8.270 nan 0.000 0.457 301 T N 1.246 115.802 114.554 0.003 0.000 3.100 301 T HA 0.085 4.435 4.350 0.000 0.000 0.253 301 T C -0.070 174.631 174.700 0.001 0.000 1.118 301 T CA 0.886 62.987 62.100 0.002 0.000 1.058 301 T CB 0.358 69.228 68.868 0.003 0.000 0.953 301 T HN 0.534 nan 8.240 nan 0.000 0.515 302 E N -0.172 120.027 120.200 -0.001 0.000 2.445 302 E HA 0.685 5.035 4.350 0.000 0.000 0.273 302 E C -1.058 175.539 176.600 -0.004 0.000 0.961 302 E CA -1.150 55.251 56.400 0.001 0.000 0.807 302 E CB 1.779 31.482 29.700 0.005 0.000 1.362 302 E HN 0.163 nan 8.360 nan 0.000 0.453 303 A N 0.679 123.501 122.820 0.003 0.000 2.407 303 A HA 0.410 4.731 4.320 0.000 0.000 0.248 303 A C -0.297 177.281 177.584 -0.011 0.000 1.082 303 A CA 0.127 52.164 52.037 -0.000 0.000 0.785 303 A CB 0.265 19.276 19.000 0.017 0.000 1.020 303 A HN 0.405 nan 8.150 nan 0.000 0.489 304 T N 2.261 116.778 114.554 -0.061 0.000 2.792 304 T HA 0.593 4.943 4.350 0.000 0.000 0.280 304 T C -0.314 174.292 174.700 -0.157 0.000 0.990 304 T CA -0.245 61.762 62.100 -0.155 0.000 0.960 304 T CB 0.759 69.515 68.868 -0.187 0.000 0.939 304 T HN 0.906 nan 8.240 nan 0.000 0.439 305 H N 0.860 119.850 119.070 -0.133 0.000 2.771 305 H HA 0.699 5.255 4.556 0.000 0.000 0.344 305 H C -0.305 174.927 175.328 -0.161 0.000 1.260 305 H CA -1.431 54.532 56.048 -0.142 0.000 1.276 305 H CB 0.451 30.158 29.762 -0.091 0.000 1.881 305 H HN 0.267 nan 8.280 nan 0.000 0.615 306 I N 1.232 121.817 120.570 0.025 0.000 2.556 306 I HA 0.410 4.580 4.170 0.000 0.000 0.284 306 I C 0.996 177.139 176.117 0.043 0.000 1.114 306 I CA 1.035 62.310 61.300 -0.043 0.000 1.418 306 I CB 0.130 38.122 38.000 -0.012 0.000 1.394 306 I HN 0.951 nan 8.210 nan 0.000 0.552 307 G N 3.507 112.274 108.800 -0.056 0.000 2.451 307 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 307 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 307 G C 0.288 175.209 174.900 0.036 0.000 1.427 307 G CA -0.138 44.965 45.100 0.005 0.000 0.792 307 G HN 0.655 nan 8.290 nan 0.000 0.498 308 G N -1.039 107.801 108.800 0.066 0.000 2.603 308 G HA2 0.355 4.316 3.960 0.000 0.000 0.214 308 G HA3 0.355 4.316 3.960 0.000 0.000 0.214 308 G C 1.083 176.037 174.900 0.089 0.000 1.140 308 G CA 1.743 46.902 45.100 0.098 0.000 0.800 308 G HN 1.268 nan 8.290 nan 0.000 0.533 309 T N -1.711 112.869 114.554 0.044 0.000 2.824 309 T HA 0.361 4.711 4.350 0.000 0.000 0.277 309 T C 1.906 176.595 174.700 -0.017 0.000 0.975 309 T CA 0.597 62.682 62.100 -0.025 0.000 0.966 309 T CB 1.533 70.379 68.868 -0.037 0.000 1.054 309 T HN 0.179 nan 8.240 nan 0.000 0.533 310 S N 0.135 115.761 115.700 -0.124 0.000 2.447 310 S HA -0.106 4.364 4.470 0.000 0.000 0.233 310 S C 1.985 176.574 174.600 -0.017 0.000 1.006 310 S CA 0.922 59.027 58.200 -0.158 0.000 0.957 310 S CB -1.063 62.036 63.200 -0.168 0.000 0.773 310 S HN 0.973 nan 8.310 nan 0.000 0.507 311 S N 0.532 116.218 115.700 -0.024 0.000 2.603 311 S HA 0.156 4.626 4.470 0.000 0.000 0.220 311 S C 0.125 174.666 174.600 -0.099 0.000 0.967 311 S CA -0.346 57.831 58.200 -0.039 0.000 0.920 311 S CB -0.237 62.937 63.200 -0.043 0.000 0.773 311 S HN 0.467 nan 8.310 nan 0.000 0.529 312 D N 0.673 121.025 120.400 -0.080 0.000 2.592 312 D HA 0.586 5.226 4.640 0.000 0.000 0.259 312 D C -0.094 176.106 176.300 -0.167 0.000 1.144 312 D CA -0.436 53.428 54.000 -0.226 0.000 1.080 312 D CB 0.929 41.588 40.800 -0.234 0.000 1.225 312 D HN 0.050 nan 8.370 nan 0.000 0.619 313 E N -0.178 119.801 120.200 -0.369 0.000 2.393 313 E HA 0.612 4.962 4.350 0.000 0.000 0.265 313 E C -0.766 175.498 176.600 -0.561 0.000 0.941 313 E CA -0.723 55.351 56.400 -0.543 0.000 0.801 313 E CB 2.461 31.803 29.700 -0.596 0.000 1.313 313 E HN 0.314 nan 8.360 nan 0.000 0.435 314 M N 0.448 119.766 119.600 -0.471 0.000 2.465 314 M HA 0.303 4.783 4.480 0.000 0.000 0.284 314 M C -1.420 174.918 176.300 0.064 0.000 1.212 314 M CA -0.655 54.532 55.300 -0.189 0.000 0.910 314 M CB 2.572 35.088 32.600 -0.141 0.000 1.725 314 M HN 0.549 nan 8.290 nan 0.000 0.477 315 c N 3.196 121.873 118.600 0.128 0.000 2.653 315 c HA 0.594 5.164 4.570 0.000 0.000 0.291 315 c C -1.376 172.766 174.090 0.087 0.000 1.064 315 c CA -0.384 56.046 56.329 0.169 0.000 1.469 315 c CB -0.766 41.892 42.510 0.246 0.000 1.861 315 c HN 0.937 nan 8.230 nan 0.000 0.434 316 N N 3.739 122.488 118.700 0.082 0.000 2.314 316 N HA 0.660 5.400 4.740 0.000 0.000 0.294 316 N C -1.465 174.025 175.510 -0.033 0.000 1.029 316 N CA -0.622 52.419 53.050 -0.015 0.000 0.845 316 N CB 2.047 40.537 38.487 0.004 0.000 1.321 316 N HN 0.523 nan 8.380 nan 0.000 0.481 317 L N 3.301 124.455 121.223 -0.115 0.000 2.377 317 L HA 0.436 4.776 4.340 0.000 0.000 0.270 317 L C -1.750 175.102 176.870 -0.030 0.000 0.991 317 L CA -0.679 54.173 54.840 0.020 0.000 0.851 317 L CB 0.238 42.345 42.059 0.080 0.000 1.218 317 L HN 0.462 nan 8.230 nan 0.000 0.420 318 Y N 5.866 126.300 120.300 0.224 0.000 2.383 318 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 318 Y C 0.240 176.381 175.900 0.401 0.000 0.986 318 Y CA -0.253 58.035 58.100 0.314 0.000 1.175 318 Y CB 0.757 39.393 38.460 0.293 0.000 1.152 318 Y HN 0.418 nan 8.280 nan 0.000 0.511 319 I N 5.305 126.167 120.570 0.487 0.000 2.330 319 I HA 0.234 4.404 4.170 0.000 0.000 0.286 319 I C -0.209 176.110 176.117 0.338 0.000 1.025 319 I CA -0.351 61.187 61.300 0.395 0.000 1.197 319 I CB 0.782 38.959 38.000 0.294 0.000 1.358 319 I HN 0.572 nan 8.210 nan 0.000 0.467 320 M N 8.186 127.861 119.600 0.125 0.000 2.162 320 M HA 0.319 4.799 4.480 0.000 0.000 0.356 320 M C -1.153 174.879 176.300 -0.447 0.000 1.303 320 M CA -0.080 55.043 55.300 -0.294 0.000 1.116 320 M CB 0.561 32.744 32.600 -0.694 0.000 1.632 320 M HN 0.529 nan 8.290 nan 0.000 0.469 321 Y N 3.643 123.814 120.300 -0.214 0.000 2.669 321 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 321 Y C -1.860 174.213 175.900 0.289 0.000 1.116 321 Y CA -1.643 56.443 58.100 -0.022 0.000 1.081 321 Y CB 0.705 39.185 38.460 0.033 0.000 1.297 321 Y HN 0.628 nan 8.280 nan 0.000 0.484 322 Y N 0.081 120.785 120.300 0.673 0.000 2.545 322 Y HA 0.893 5.443 4.550 -0.000 0.000 0.348 322 Y C -1.397 174.782 175.900 0.466 0.000 1.002 322 Y CA -2.660 55.718 58.100 0.464 0.000 1.039 322 Y CB 1.894 40.513 38.460 0.265 0.000 1.271 322 Y HN 0.771 nan 8.280 nan 0.000 0.467 323 M N 2.252 122.210 119.600 0.597 0.000 2.593 323 M HA 0.315 4.795 4.480 0.000 0.000 0.290 323 M C -0.989 175.527 176.300 0.359 0.000 1.244 323 M CA -1.070 54.502 55.300 0.453 0.000 0.857 323 M CB 2.483 35.310 32.600 0.379 0.000 1.738 323 M HN 0.644 nan 8.290 nan 0.000 0.461 324 E N 0.808 121.192 120.200 0.307 0.000 2.452 324 E HA 0.055 4.405 4.350 0.000 0.000 0.261 324 E C 0.674 177.291 176.600 0.028 0.000 0.987 324 E CA 0.179 56.657 56.400 0.130 0.000 0.926 324 E CB 0.795 30.550 29.700 0.092 0.000 0.934 324 E HN 0.816 nan 8.360 nan 0.000 0.452 325 A N 4.991 127.784 122.820 -0.044 0.000 1.903 325 A HA -0.301 4.019 4.320 0.000 0.000 0.219 325 A C 1.860 179.386 177.584 -0.098 0.000 1.191 325 A CA 2.483 54.491 52.037 -0.047 0.000 0.638 325 A CB -0.502 18.449 19.000 -0.081 0.000 0.823 325 A HN 0.700 nan 8.150 nan 0.000 0.451 326 K N -2.428 117.811 120.400 -0.269 0.000 2.442 326 K HA -0.105 4.215 4.320 0.000 0.000 0.198 326 K C 0.992 177.400 176.600 -0.320 0.000 1.042 326 K CA 1.493 57.574 56.287 -0.344 0.000 0.958 326 K CB -0.283 31.924 32.500 -0.487 0.000 0.766 326 K HN 0.521 nan 8.250 nan 0.000 0.474 327 Y N 0.876 121.077 120.300 -0.165 0.000 2.462 327 Y HA 0.392 4.942 4.550 0.000 0.000 0.253 327 Y C 0.952 176.833 175.900 -0.031 0.000 1.095 327 Y CA -1.154 56.768 58.100 -0.297 0.000 1.283 327 Y CB -0.015 38.134 38.460 -0.518 0.000 1.138 327 Y HN 0.067 nan 8.280 nan 0.000 0.522 328 A N 2.300 125.226 122.820 0.176 0.000 2.511 328 A HA 0.442 4.762 4.320 0.000 0.000 0.242 328 A C -0.035 177.642 177.584 0.155 0.000 1.069 328 A CA -0.130 52.025 52.037 0.198 0.000 0.763 328 A CB -0.597 18.514 19.000 0.185 0.000 1.001 328 A HN 0.449 nan 8.150 nan 0.000 0.498 329 L N 0.540 121.865 121.223 0.171 0.000 2.381 329 L HA 0.644 4.984 4.340 0.000 0.000 0.268 329 L C 0.404 177.289 176.870 0.024 0.000 0.997 329 L CA -0.684 54.188 54.840 0.053 0.000 0.818 329 L CB 2.081 44.177 42.059 0.063 0.000 1.310 329 L HN 0.426 nan 8.230 nan 0.000 0.416 330 S N 1.888 117.379 115.700 -0.348 0.000 2.489 330 S HA 0.257 4.727 4.470 0.000 0.000 0.228 330 S C -0.352 174.044 174.600 -0.341 0.000 0.995 330 S CA 0.649 58.574 58.200 -0.458 0.000 0.934 330 S CB -0.540 62.285 63.200 -0.625 0.000 0.771 330 S HN 0.603 nan 8.310 nan 0.000 0.522 331 F N -0.977 119.139 119.950 0.278 0.000 2.688 331 F HA 0.710 5.237 4.527 -0.000 0.000 0.308 331 F C -0.919 174.971 175.800 0.151 0.000 1.117 331 F CA -1.632 56.511 58.000 0.238 0.000 0.976 331 F CB 0.707 39.809 39.000 0.171 0.000 1.291 331 F HN -0.244 nan 8.300 nan 0.000 0.439 332 M N 1.207 120.962 119.600 0.259 0.000 2.575 332 M HA 0.750 5.230 4.480 0.000 0.000 0.284 332 M C -1.316 174.763 176.300 -0.369 0.000 1.253 332 M CA -0.491 54.742 55.300 -0.113 0.000 0.861 332 M CB 3.287 35.699 32.600 -0.313 0.000 1.733 332 M HN 0.745 nan 8.290 nan 0.000 0.462 333 T N 0.530 114.855 114.554 -0.381 0.000 2.933 333 T HA 0.466 4.816 4.350 0.000 0.000 0.305 333 T C -1.902 172.689 174.700 -0.180 0.000 1.092 333 T CA -0.580 61.359 62.100 -0.267 0.000 1.008 333 T CB 1.845 70.663 68.868 -0.084 0.000 1.102 333 T HN 0.811 nan 8.240 nan 0.000 0.469 334 c N 3.640 122.223 118.600 -0.028 0.000 2.344 334 c HA 0.686 5.256 4.570 0.000 0.000 0.326 334 c C 1.159 175.299 174.090 0.083 0.000 1.201 334 c CA -0.304 56.085 56.329 0.100 0.000 1.410 334 c CB -0.588 42.096 42.510 0.291 0.000 2.070 334 c HN 1.072 nan 8.230 nan 0.000 0.445 335 T N 1.272 115.857 114.554 0.052 0.000 3.252 335 T HA 0.353 4.703 4.350 0.000 0.000 0.286 335 T C 0.117 174.843 174.700 0.043 0.000 1.013 335 T CA -0.237 61.888 62.100 0.042 0.000 0.914 335 T CB -0.187 68.694 68.868 0.022 0.000 1.131 335 T HN 0.747 nan 8.240 nan 0.000 0.529 336 K N 0.968 121.403 120.400 0.058 0.000 2.312 336 K HA 0.620 4.940 4.320 0.000 0.000 0.236 336 K C -0.922 175.719 176.600 0.068 0.000 1.079 336 K CA -1.126 55.192 56.287 0.052 0.000 0.900 336 K CB 0.814 33.343 32.500 0.048 0.000 1.297 336 K HN -0.051 nan 8.250 nan 0.000 0.498 337 N N 1.113 119.851 118.700 0.062 0.000 2.725 337 N HA 0.054 4.794 4.740 0.000 0.000 0.248 337 N C -0.064 175.499 175.510 0.089 0.000 1.402 337 N CA -0.279 52.822 53.050 0.084 0.000 0.766 337 N CB 0.915 39.421 38.487 0.032 0.000 1.223 337 N HN 0.439 nan 8.380 nan 0.000 0.515 338 V N -0.356 119.615 119.914 0.095 0.000 3.041 338 V HA 0.412 4.532 4.120 0.000 0.000 0.260 338 V C 0.920 177.066 176.094 0.086 0.000 1.105 338 V CA 1.337 63.681 62.300 0.073 0.000 1.125 338 V CB -0.388 31.466 31.823 0.053 0.000 0.730 338 V HN 0.489 nan 8.190 nan 0.000 0.479 339 A N 0.040 122.942 122.820 0.136 0.000 3.297 339 A HA 0.687 5.007 4.320 0.000 0.000 0.304 339 A C -1.288 176.456 177.584 0.266 0.000 0.963 339 A CA -0.920 51.202 52.037 0.141 0.000 0.935 339 A CB 0.388 19.430 19.000 0.069 0.000 1.093 339 A HN 0.385 nan 8.150 nan 0.000 0.480 340 P HA -0.204 nan 4.420 nan 0.000 0.215 340 P C 0.638 178.119 177.300 0.301 0.000 1.163 340 P CA 1.656 64.899 63.100 0.238 0.000 0.894 340 P CB 0.291 32.056 31.700 0.107 0.000 0.791 341 D N -1.500 119.015 120.400 0.191 0.000 2.149 341 D HA -0.173 4.467 4.640 0.000 0.000 0.198 341 D C 1.802 178.213 176.300 0.185 0.000 0.990 341 D CA 0.926 55.019 54.000 0.156 0.000 0.839 341 D CB -0.806 40.051 40.800 0.095 0.000 0.948 341 D HN 0.132 nan 8.370 nan 0.000 0.460 342 M N -0.640 119.071 119.600 0.184 0.000 2.260 342 M HA -0.211 4.269 4.480 0.000 0.000 0.261 342 M C 1.003 177.434 176.300 0.219 0.000 1.066 342 M CA 1.289 56.675 55.300 0.144 0.000 1.082 342 M CB -0.171 32.428 32.600 -0.001 0.000 1.388 342 M HN -0.055 nan 8.290 nan 0.000 0.419 343 F N 0.086 120.170 119.950 0.224 0.000 2.722 343 F HA -0.038 4.489 4.527 0.000 0.000 0.298 343 F C 2.153 177.938 175.800 -0.026 0.000 1.175 343 F CA 0.862 58.947 58.000 0.141 0.000 1.462 343 F CB -0.370 38.692 39.000 0.103 0.000 1.111 343 F HN 0.131 nan 8.300 nan 0.000 0.592 344 R N -0.489 120.084 120.500 0.123 0.000 2.189 344 R HA -0.058 4.282 4.340 0.000 0.000 0.218 344 R C 1.553 177.804 176.300 -0.082 0.000 1.074 344 R CA 1.590 57.705 56.100 0.024 0.000 0.991 344 R CB -0.485 29.838 30.300 0.038 0.000 0.883 344 R HN 0.276 nan 8.270 nan 0.000 0.457 345 T N -2.049 112.431 114.554 -0.124 0.000 3.176 345 T HA 0.252 4.602 4.350 0.000 0.000 0.263 345 T C 0.597 174.710 174.700 -0.979 0.000 1.021 345 T CA -0.332 61.592 62.100 -0.293 0.000 0.905 345 T CB -0.093 68.779 68.868 0.006 0.000 1.057 345 T HN 0.048 nan 8.240 nan 0.000 0.558 346 I N 2.821 122.732 120.570 -1.099 0.000 2.556 346 I HA 0.284 4.454 4.170 0.000 0.000 0.284 346 I C -2.217 173.301 176.117 -0.999 0.000 1.114 346 I CA -2.558 57.721 61.300 -1.703 0.000 1.418 346 I CB 1.006 38.389 38.000 -1.028 0.000 1.394 346 I HN 0.011 nan 8.210 nan 0.000 0.552 347 P HA -0.056 nan 4.420 nan 0.000 0.264 347 P C 0.058 177.187 177.300 -0.285 0.000 1.179 347 P CA 0.179 62.991 63.100 -0.480 0.000 0.763 347 P CB 0.710 32.223 31.700 -0.311 0.000 0.806 348 A N 3.816 126.526 122.820 -0.183 0.000 2.024 348 A HA -0.225 4.095 4.320 0.000 0.000 0.220 348 A C 1.882 179.426 177.584 -0.067 0.000 1.164 348 A CA 1.782 53.750 52.037 -0.115 0.000 0.643 348 A CB -0.993 17.956 19.000 -0.086 0.000 0.806 348 A HN 0.748 nan 8.150 nan 0.000 0.451 349 E N -0.009 120.167 120.200 -0.040 0.000 2.204 349 E HA -0.067 4.283 4.350 0.000 0.000 0.195 349 E C 1.796 178.406 176.600 0.017 0.000 0.990 349 E CA 1.015 57.415 56.400 -0.001 0.000 0.821 349 E CB -0.448 29.270 29.700 0.030 0.000 0.750 349 E HN 0.484 nan 8.360 nan 0.000 0.477 350 A N 1.399 124.237 122.820 0.030 0.000 2.121 350 A HA -0.121 4.199 4.320 0.000 0.000 0.218 350 A C 1.726 179.316 177.584 0.010 0.000 1.154 350 A CA 1.263 53.339 52.037 0.065 0.000 0.679 350 A CB -0.301 18.744 19.000 0.076 0.000 0.795 350 A HN 0.294 nan 8.150 nan 0.000 0.458 351 N N -0.532 118.156 118.700 -0.020 0.000 2.348 351 N HA 0.151 4.891 4.740 0.000 0.000 0.183 351 N C 0.497 175.991 175.510 -0.027 0.000 1.094 351 N CA 0.330 53.364 53.050 -0.027 0.000 0.885 351 N CB 0.287 38.753 38.487 -0.035 0.000 1.065 351 N HN 0.705 nan 8.380 nan 0.000 0.472 352 I N 0.148 120.704 120.570 -0.025 0.000 2.365 352 I HA 0.474 4.644 4.170 0.000 0.000 0.291 352 I C -2.593 173.510 176.117 -0.023 0.000 1.004 352 I CA -1.887 59.399 61.300 -0.023 0.000 1.311 352 I CB 0.999 38.986 38.000 -0.021 0.000 1.401 352 I HN -0.335 nan 8.210 nan 0.000 0.491 353 P HA 0.208 nan 4.420 nan 0.000 0.273 353 P C -0.640 176.644 177.300 -0.026 0.000 1.252 353 P CA -0.021 63.063 63.100 -0.028 0.000 0.809 353 P CB 0.530 32.216 31.700 -0.023 0.000 1.017 354 I N 0.000 120.552 120.570 -0.030 0.000 2.984 354 I HA 0.000 4.170 4.170 0.000 0.000 0.288 354 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 354 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494