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 3h8r_1_A DATA FIRST_RESID 55 DATA SEQUENCE HSWRHIRAEG LDSSYTVLFG KAEADEIFQE LEKEVEYFTG ALARVQVFGK DATA SEQUENCE WHSVPRKQAT YGDAGLTYTF SGLTLSPKPW IPVLERIRDH VSGVTGQTFN DATA SEQUENCE FVLINRYKDG SDHIGEHRDD CRELAPGSPI ASVSFGASRD FVFRHKDSRG DATA SEQUENCE KSPSRRVAVV RLPLAHGSLL MMNHPTNTHW YHSLPVRKKV LAPRVNLTFR DATA SEQUENCE KILL 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 55 H HA 0.000 nan 4.556 nan 0.000 0.296 55 H C 0.000 175.206 175.328 -0.203 0.000 0.993 55 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 55 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 56 S N 0.212 115.749 115.700 -0.272 0.000 2.474 56 S HA 0.478 4.941 4.470 -0.013 0.000 0.321 56 S C -1.250 173.135 174.600 -0.359 0.000 1.080 56 S CA -0.631 57.464 58.200 -0.175 0.000 1.106 56 S CB 0.597 63.750 63.200 -0.079 0.000 0.984 56 S HN 0.301 nan 8.310 nan 0.000 0.464 57 W N 2.594 123.824 121.300 -0.116 0.000 2.632 57 W HA 0.535 5.187 4.660 -0.013 0.000 0.328 57 W C 0.473 176.843 176.519 -0.248 0.000 1.044 57 W CA -1.010 56.180 57.345 -0.259 0.000 1.225 57 W CB 1.361 30.524 29.460 -0.496 0.000 1.396 57 W HN 0.626 nan 8.180 nan 0.000 0.499 58 R N 3.501 124.044 120.500 0.072 0.000 2.216 58 R HA 0.177 4.509 4.340 -0.013 0.000 0.332 58 R C -0.538 175.767 176.300 0.008 0.000 1.056 58 R CA -0.343 55.805 56.100 0.079 0.000 0.901 58 R CB 0.217 30.610 30.300 0.156 0.000 1.039 58 R HN 0.552 nan 8.270 nan 0.000 0.456 59 H N 5.628 124.777 119.070 0.132 0.000 2.620 59 H HA 0.202 4.750 4.556 -0.013 0.000 0.313 59 H C 0.081 175.424 175.328 0.025 0.000 1.075 59 H CA -0.306 55.781 56.048 0.065 0.000 1.397 59 H CB 1.291 31.065 29.762 0.020 0.000 1.446 59 H HN 0.405 nan 8.280 nan 0.000 0.493 60 I N 4.964 125.593 120.570 0.099 0.000 2.330 60 I HA 0.274 4.437 4.170 -0.013 0.000 0.286 60 I C 0.455 176.517 176.117 -0.092 0.000 1.025 60 I CA -0.141 61.158 61.300 -0.002 0.000 1.197 60 I CB 0.334 38.327 38.000 -0.012 0.000 1.358 60 I HN 0.402 nan 8.210 nan 0.000 0.467 61 R N 4.134 124.582 120.500 -0.088 0.000 2.750 61 R HA 0.931 5.263 4.340 -0.013 0.000 0.281 61 R C -0.754 175.470 176.300 -0.126 0.000 0.972 61 R CA -0.672 55.357 56.100 -0.118 0.000 0.912 61 R CB 2.992 33.257 30.300 -0.058 0.000 1.187 61 R HN 0.751 nan 8.270 nan 0.000 0.464 62 A N 0.895 123.637 122.820 -0.130 0.000 2.467 62 A HA 0.234 4.546 4.320 -0.013 0.000 0.301 62 A C -1.501 176.140 177.584 0.094 0.000 1.126 62 A CA -0.808 51.224 52.037 -0.008 0.000 0.632 62 A CB 0.947 19.944 19.000 -0.004 0.000 1.331 62 A HN 0.728 nan 8.150 nan 0.000 0.482 63 E N 0.178 120.513 120.200 0.225 0.000 2.383 63 E HA 0.357 4.699 4.350 -0.013 0.000 0.257 63 E C 1.149 177.990 176.600 0.401 0.000 1.079 63 E CA 1.187 57.709 56.400 0.204 0.000 0.934 63 E CB -0.206 29.552 29.700 0.096 0.000 0.978 63 E HN 2.129 nan 8.360 nan 0.000 0.462 64 G N 4.041 112.966 108.800 0.208 0.000 2.184 64 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.264 64 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.264 64 G C 0.008 175.093 174.900 0.308 0.000 0.975 64 G CA 0.335 45.589 45.100 0.256 0.000 0.642 64 G HN 0.530 nan 8.290 nan 0.000 0.536 65 L N 0.869 122.104 121.223 0.020 0.000 2.305 65 L HA 0.680 5.012 4.340 -0.013 0.000 0.284 65 L C -1.334 175.331 176.870 -0.342 0.000 1.013 65 L CA -0.708 53.806 54.840 -0.543 0.000 0.819 65 L CB 1.623 42.889 42.059 -1.322 0.000 1.227 65 L HN 0.077 nan 8.230 nan 0.000 0.417 66 D N 3.294 123.521 120.400 -0.288 0.000 2.330 66 D HA 0.397 5.030 4.640 -0.013 0.000 0.249 66 D C -1.421 174.799 176.300 -0.134 0.000 1.306 66 D CA 0.030 53.930 54.000 -0.167 0.000 0.956 66 D CB 1.465 42.209 40.800 -0.094 0.000 1.261 66 D HN 0.406 nan 8.370 nan 0.000 0.544 67 S N 0.621 116.248 115.700 -0.122 0.000 2.632 67 S HA 0.867 5.330 4.470 -0.013 0.000 0.289 67 S C -0.979 173.639 174.600 0.030 0.000 1.115 67 S CA -0.756 57.423 58.200 -0.035 0.000 0.889 67 S CB 1.804 65.004 63.200 -0.000 0.000 1.116 67 S HN 0.448 nan 8.310 nan 0.000 0.486 68 S N 0.845 116.570 115.700 0.041 0.000 2.546 68 S HA 0.735 5.197 4.470 -0.013 0.000 0.274 68 S C -1.678 173.095 174.600 0.289 0.000 1.121 68 S CA -0.742 57.493 58.200 0.059 0.000 0.887 68 S CB 1.396 64.453 63.200 -0.239 0.000 1.094 68 S HN 0.723 nan 8.310 nan 0.000 0.474 69 Y N 0.920 121.333 120.300 0.188 0.000 2.425 69 Y HA 0.737 5.279 4.550 -0.012 0.000 0.344 69 Y C -0.415 175.503 175.900 0.029 0.000 0.969 69 Y CA -0.080 58.088 58.100 0.113 0.000 1.052 69 Y CB 2.225 40.693 38.460 0.013 0.000 1.215 69 Y HN 1.035 nan 8.280 nan 0.000 0.451 70 T N 4.382 118.463 114.554 -0.787 0.000 2.821 70 T HA 0.550 4.893 4.350 -0.013 0.000 0.306 70 T C -2.082 172.083 174.700 -0.891 0.000 1.313 70 T CA -0.560 61.026 62.100 -0.857 0.000 1.012 70 T CB 1.054 69.218 68.868 -1.174 0.000 1.298 70 T HN 0.428 nan 8.240 nan 0.000 0.502 71 V N 5.171 124.707 119.914 -0.631 0.000 2.350 71 V HA 0.392 4.505 4.120 -0.013 0.000 0.276 71 V C 1.107 176.936 176.094 -0.443 0.000 1.028 71 V CA -0.333 61.685 62.300 -0.471 0.000 0.860 71 V CB 1.144 32.798 31.823 -0.282 0.000 0.990 71 V HN 0.835 nan 8.190 nan 0.000 0.453 72 L N 4.003 124.920 121.223 -0.509 0.000 2.162 72 L HA 0.249 4.581 4.340 -0.013 0.000 0.205 72 L C -0.010 176.438 176.870 -0.702 0.000 1.086 72 L CA 1.308 55.725 54.840 -0.705 0.000 0.778 72 L CB 0.044 41.441 42.059 -1.104 0.000 0.928 72 L HN 0.419 nan 8.230 nan 0.000 0.446 73 F N -0.748 119.127 119.950 -0.125 0.000 2.551 73 F HA 0.564 5.083 4.527 -0.013 0.000 0.316 73 F C 0.852 176.590 175.800 -0.104 0.000 1.089 73 F CA -1.203 56.736 58.000 -0.102 0.000 0.915 73 F CB 0.945 39.911 39.000 -0.057 0.000 1.186 73 F HN -0.229 nan 8.300 nan 0.000 0.456 74 G N 1.165 110.040 108.800 0.124 0.000 2.653 74 G HA2 0.148 4.101 3.960 -0.013 0.000 0.265 74 G HA3 0.148 4.101 3.960 -0.013 0.000 0.265 74 G C 0.804 175.746 174.900 0.070 0.000 1.237 74 G CA -0.413 44.724 45.100 0.061 0.000 0.946 74 G HN 0.766 nan 8.290 nan 0.000 0.522 75 K N -0.479 119.969 120.400 0.079 0.000 2.057 75 K HA -0.071 4.241 4.320 -0.013 0.000 0.207 75 K C 2.701 179.382 176.600 0.135 0.000 1.049 75 K CA 1.478 57.848 56.287 0.139 0.000 0.931 75 K CB -0.323 32.255 32.500 0.129 0.000 0.714 75 K HN 0.434 nan 8.250 nan 0.000 0.440 76 A N 1.197 124.065 122.820 0.081 0.000 1.877 76 A HA -0.221 4.091 4.320 -0.013 0.000 0.216 76 A C 2.019 179.628 177.584 0.042 0.000 1.186 76 A CA 1.851 53.925 52.037 0.061 0.000 0.620 76 A CB -0.579 18.442 19.000 0.034 0.000 0.822 76 A HN 0.570 nan 8.150 nan 0.000 0.443 77 E N -0.254 119.957 120.200 0.018 0.000 2.072 77 E HA -0.073 4.269 4.350 -0.013 0.000 0.191 77 E C 2.131 178.667 176.600 -0.108 0.000 0.985 77 E CA 0.948 57.314 56.400 -0.056 0.000 0.801 77 E CB -0.265 29.407 29.700 -0.047 0.000 0.750 77 E HN 0.514 nan 8.360 nan 0.000 0.452 78 A N 1.291 124.092 122.820 -0.032 0.000 1.908 78 A HA -0.236 4.076 4.320 -0.013 0.000 0.218 78 A C 1.784 179.475 177.584 0.178 0.000 1.181 78 A CA 1.953 53.965 52.037 -0.042 0.000 0.627 78 A CB -0.601 18.073 19.000 -0.544 0.000 0.818 78 A HN 0.290 nan 8.150 nan 0.000 0.445 79 D N -0.167 120.421 120.400 0.313 0.000 2.104 79 D HA -0.144 4.489 4.640 -0.013 0.000 0.194 79 D C 1.964 178.364 176.300 0.167 0.000 0.994 79 D CA 1.588 55.774 54.000 0.310 0.000 0.830 79 D CB -0.458 40.463 40.800 0.200 0.000 0.959 79 D HN 0.666 nan 8.370 nan 0.000 0.452 80 E N 0.106 120.329 120.200 0.038 0.000 2.085 80 E HA -0.139 4.203 4.350 -0.013 0.000 0.194 80 E C 2.365 178.894 176.600 -0.119 0.000 0.994 80 E CA 0.583 56.959 56.400 -0.040 0.000 0.801 80 E CB -0.095 29.558 29.700 -0.079 0.000 0.743 80 E HN 0.325 nan 8.360 nan 0.000 0.453 81 I N 0.423 120.856 120.570 -0.228 0.000 2.252 81 I HA -0.239 3.924 4.170 -0.013 0.000 0.245 81 I C 2.289 178.158 176.117 -0.413 0.000 1.102 81 I CA 0.798 61.831 61.300 -0.445 0.000 1.385 81 I CB -0.197 37.308 38.000 -0.825 0.000 1.064 81 I HN 0.064 nan 8.210 nan 0.000 0.414 82 F N 1.844 121.580 119.950 -0.358 0.000 2.102 82 F HA -0.278 4.241 4.527 -0.013 0.000 0.298 82 F C 2.570 178.314 175.800 -0.093 0.000 1.105 82 F CA 1.806 59.718 58.000 -0.147 0.000 1.239 82 F CB -0.454 38.628 39.000 0.138 0.000 0.991 82 F HN 0.028 nan 8.300 nan 0.000 0.474 83 Q N -0.086 119.670 119.800 -0.073 0.000 2.096 83 Q HA -0.276 4.057 4.340 -0.013 0.000 0.204 83 Q C 2.255 178.120 176.000 -0.225 0.000 0.982 83 Q CA 2.131 57.836 55.803 -0.163 0.000 0.850 83 Q CB -0.407 28.317 28.738 -0.023 0.000 0.901 83 Q HN 0.633 nan 8.270 nan 0.000 0.422 84 E N 0.562 120.639 120.200 -0.204 0.000 2.106 84 E HA -0.168 4.174 4.350 -0.013 0.000 0.192 84 E C 1.879 178.339 176.600 -0.233 0.000 0.984 84 E CA 0.574 56.856 56.400 -0.197 0.000 0.806 84 E CB 0.003 29.593 29.700 -0.184 0.000 0.750 84 E HN 0.303 nan 8.360 nan 0.000 0.458 85 L N 0.978 122.025 121.223 -0.294 0.000 2.042 85 L HA -0.193 4.139 4.340 -0.013 0.000 0.210 85 L C 2.535 179.251 176.870 -0.257 0.000 1.076 85 L CA 1.113 55.787 54.840 -0.277 0.000 0.749 85 L CB -0.369 41.531 42.059 -0.265 0.000 0.893 85 L HN 0.156 nan 8.230 nan 0.000 0.432 86 E N 0.070 120.052 120.200 -0.363 0.000 2.150 86 E HA -0.221 4.121 4.350 -0.013 0.000 0.193 86 E C 2.072 178.574 176.600 -0.163 0.000 0.985 86 E CA 0.885 57.111 56.400 -0.291 0.000 0.814 86 E CB -0.023 29.404 29.700 -0.454 0.000 0.752 86 E HN 0.421 nan 8.360 nan 0.000 0.466 87 K N 0.541 120.840 120.400 -0.167 0.000 2.103 87 K HA -0.117 4.195 4.320 -0.013 0.000 0.204 87 K C 1.603 178.141 176.600 -0.104 0.000 1.052 87 K CA 1.023 57.242 56.287 -0.114 0.000 0.945 87 K CB 0.337 32.774 32.500 -0.106 0.000 0.722 87 K HN -0.088 nan 8.250 nan 0.000 0.443 88 E N 0.054 120.173 120.200 -0.135 0.000 2.340 88 E HA 0.052 4.394 4.350 -0.013 0.000 0.198 88 E C 0.166 176.669 176.600 -0.160 0.000 0.961 88 E CA 0.080 56.400 56.400 -0.134 0.000 0.905 88 E CB 0.478 30.089 29.700 -0.148 0.000 0.884 88 E HN -0.006 nan 8.360 nan 0.000 0.491 89 V N 2.819 122.601 119.914 -0.220 0.000 2.572 89 V HA 0.023 4.135 4.120 -0.013 0.000 0.291 89 V C 0.328 176.220 176.094 -0.335 0.000 1.039 89 V CA 0.247 62.347 62.300 -0.333 0.000 1.055 89 V CB 0.754 32.272 31.823 -0.509 0.000 0.969 89 V HN 0.024 nan 8.190 nan 0.000 0.482 90 E N 3.825 123.853 120.200 -0.287 0.000 2.113 90 E HA 0.392 4.735 4.350 -0.013 0.000 0.273 90 E C -1.465 174.836 176.600 -0.498 0.000 0.924 90 E CA -0.424 55.804 56.400 -0.287 0.000 0.764 90 E CB 1.251 30.832 29.700 -0.198 0.000 1.104 90 E HN 0.603 nan 8.360 nan 0.000 0.406 91 Y N 1.626 121.824 120.300 -0.171 0.000 2.320 91 Y HA 0.235 4.777 4.550 -0.012 0.000 0.324 91 Y C 0.354 176.139 175.900 -0.191 0.000 1.190 91 Y CA -0.720 57.263 58.100 -0.196 0.000 1.215 91 Y CB 0.555 38.971 38.460 -0.074 0.000 1.221 91 Y HN 0.434 nan 8.280 nan 0.000 0.486 92 F N 0.990 121.019 119.950 0.131 0.000 2.545 92 F HA 0.271 4.790 4.527 -0.013 0.000 0.348 92 F C 0.883 176.727 175.800 0.073 0.000 1.163 92 F CA -0.229 57.812 58.000 0.067 0.000 1.331 92 F CB 0.405 39.440 39.000 0.059 0.000 1.138 92 F HN 0.452 nan 8.300 nan 0.000 0.602 93 T N -1.072 113.635 114.554 0.256 0.000 2.887 93 T HA 0.745 5.087 4.350 -0.013 0.000 0.292 93 T C 0.282 175.043 174.700 0.102 0.000 1.087 93 T CA -0.397 61.789 62.100 0.142 0.000 1.009 93 T CB 1.381 70.305 68.868 0.093 0.000 1.203 93 T HN 1.253 nan 8.240 nan 0.000 0.518 94 G N 1.241 110.078 108.800 0.062 0.000 2.591 94 G HA2 -0.097 3.855 3.960 -0.013 0.000 0.298 94 G HA3 -0.097 3.855 3.960 -0.013 0.000 0.298 94 G C 1.284 176.191 174.900 0.011 0.000 1.195 94 G CA 1.136 46.253 45.100 0.029 0.000 0.989 94 G HN 1.886 nan 8.290 nan 0.000 0.551 95 A N -0.539 122.270 122.820 -0.018 0.000 2.067 95 A HA 0.347 4.659 4.320 -0.013 0.000 0.219 95 A C 2.352 179.903 177.584 -0.056 0.000 1.158 95 A CA 1.949 53.952 52.037 -0.056 0.000 0.661 95 A CB -0.296 18.654 19.000 -0.082 0.000 0.801 95 A HN 0.916 nan 8.150 nan 0.000 0.452 96 L N -1.300 119.900 121.223 -0.040 0.000 2.627 96 L HA 0.183 4.516 4.340 -0.013 0.000 0.232 96 L C 1.556 178.397 176.870 -0.048 0.000 1.150 96 L CA 0.443 55.211 54.840 -0.119 0.000 0.917 96 L CB 0.068 42.014 42.059 -0.189 0.000 1.104 96 L HN 0.389 nan 8.230 nan 0.000 0.445 97 A N -0.211 122.628 122.820 0.031 0.000 2.609 97 A HA 0.343 4.655 4.320 -0.013 0.000 0.286 97 A C 0.473 178.105 177.584 0.080 0.000 1.138 97 A CA -0.371 51.714 52.037 0.080 0.000 0.960 97 A CB 0.257 19.322 19.000 0.107 0.000 1.208 97 A HN 0.192 nan 8.150 nan 0.000 0.541 98 R N -0.054 120.491 120.500 0.076 0.000 2.562 98 R HA 0.605 4.937 4.340 -0.013 0.000 0.298 98 R C -0.680 175.754 176.300 0.222 0.000 0.961 98 R CA -0.475 55.723 56.100 0.163 0.000 0.881 98 R CB 2.350 32.751 30.300 0.169 0.000 1.159 98 R HN 0.240 nan 8.270 nan 0.000 0.450 99 V N -0.892 119.150 119.914 0.213 0.000 3.074 99 V HA 0.525 4.638 4.120 -0.013 0.000 0.314 99 V C -0.887 175.106 176.094 -0.169 0.000 1.117 99 V CA -1.028 61.285 62.300 0.022 0.000 1.014 99 V CB 1.997 33.782 31.823 -0.063 0.000 1.057 99 V HN 0.773 nan 8.190 nan 0.000 0.438 100 Q N 1.126 120.545 119.800 -0.634 0.000 2.333 100 Q HA 0.754 5.087 4.340 -0.013 0.000 0.268 100 Q C -2.017 173.721 176.000 -0.437 0.000 1.007 100 Q CA -0.517 54.683 55.803 -1.005 0.000 0.810 100 Q CB 2.126 29.749 28.738 -1.857 0.000 1.264 100 Q HN 0.818 nan 8.270 nan 0.000 0.452 101 V N 4.826 124.623 119.914 -0.196 0.000 2.733 101 V HA 0.365 4.478 4.120 -0.013 0.000 0.306 101 V C -0.424 175.743 176.094 0.123 0.000 1.084 101 V CA -0.605 61.687 62.300 -0.013 0.000 0.905 101 V CB 1.456 33.350 31.823 0.118 0.000 1.010 101 V HN 0.987 nan 8.190 nan 0.000 0.424 102 F N 3.667 123.577 119.950 -0.066 0.000 3.090 102 F HA -0.213 4.309 4.527 -0.008 0.000 0.282 102 F C 1.605 177.373 175.800 -0.052 0.000 0.923 102 F CA 1.763 59.739 58.000 -0.040 0.000 0.977 102 F CB -0.971 38.026 39.000 -0.005 0.000 0.954 102 F HN 1.114 nan 8.300 nan 0.000 0.695 103 G N -0.041 108.741 108.800 -0.030 0.000 2.159 103 G HA2 -0.342 3.611 3.960 -0.013 0.000 0.256 103 G HA3 -0.342 3.611 3.960 -0.013 0.000 0.256 103 G C 0.155 175.022 174.900 -0.055 0.000 0.977 103 G CA 0.401 45.474 45.100 -0.046 0.000 0.652 103 G HN 0.666 nan 8.290 nan 0.000 0.531 104 K N -0.630 119.720 120.400 -0.083 0.000 2.371 104 K HA 0.582 4.895 4.320 -0.013 0.000 0.251 104 K C -0.832 175.589 176.600 -0.298 0.000 0.934 104 K CA -1.242 54.977 56.287 -0.114 0.000 0.798 104 K CB 1.226 33.699 32.500 -0.044 0.000 1.204 104 K HN 0.072 nan 8.250 nan 0.000 0.427 105 W N 2.869 124.025 121.300 -0.241 0.000 2.376 105 W HA 0.348 5.002 4.660 -0.010 0.000 0.322 105 W C 0.133 176.378 176.519 -0.457 0.000 1.160 105 W CA -0.109 57.108 57.345 -0.214 0.000 1.218 105 W CB 0.991 30.376 29.460 -0.125 0.000 1.205 105 W HN 0.372 nan 8.180 nan 0.000 0.559 106 H N 0.727 119.930 119.070 0.222 0.000 2.894 106 H HA 0.266 4.813 4.556 -0.014 0.000 0.367 106 H C -0.745 174.659 175.328 0.127 0.000 1.144 106 H CA -0.927 55.204 56.048 0.139 0.000 1.180 106 H CB 1.971 31.786 29.762 0.088 0.000 1.758 106 H HN 0.159 nan 8.280 nan 0.000 0.541 107 S N 1.762 117.590 115.700 0.213 0.000 2.549 107 S HA 0.131 4.594 4.470 -0.013 0.000 0.279 107 S C 0.907 175.582 174.600 0.125 0.000 1.321 107 S CA -0.797 57.489 58.200 0.143 0.000 1.054 107 S CB 0.650 63.908 63.200 0.096 0.000 0.899 107 S HN 0.439 nan 8.310 nan 0.000 0.497 108 V N 1.902 121.874 119.914 0.097 0.000 2.740 108 V HA 0.281 4.393 4.120 -0.013 0.000 0.303 108 V C -2.029 174.058 176.094 -0.011 0.000 1.054 108 V CA -1.438 60.895 62.300 0.054 0.000 1.106 108 V CB -0.190 31.682 31.823 0.081 0.000 0.957 108 V HN 0.703 nan 8.190 nan 0.000 0.486 109 P HA 0.310 nan 4.420 nan 0.000 0.218 109 P C -0.263 176.950 177.300 -0.144 0.000 1.793 109 P CA -0.089 62.918 63.100 -0.155 0.000 0.941 109 P CB -0.387 31.063 31.700 -0.417 0.000 1.919 110 R N -1.110 119.318 120.500 -0.119 0.000 3.067 110 R HA 0.422 4.755 4.340 -0.013 0.000 0.276 110 R C -1.562 174.624 176.300 -0.191 0.000 0.940 110 R CA -1.095 54.878 56.100 -0.212 0.000 0.816 110 R CB 0.408 30.462 30.300 -0.409 0.000 1.501 110 R HN -0.197 nan 8.270 nan 0.000 0.478 111 K N 0.550 120.768 120.400 -0.303 0.000 2.259 111 K HA 0.418 4.730 4.320 -0.013 0.000 0.249 111 K C -1.029 175.520 176.600 -0.086 0.000 0.942 111 K CA -0.822 55.316 56.287 -0.248 0.000 0.816 111 K CB 2.375 34.513 32.500 -0.604 0.000 1.155 111 K HN 0.432 nan 8.250 nan 0.000 0.428 112 Q N 0.452 120.389 119.800 0.228 0.000 2.397 112 Q HA 0.739 5.071 4.340 -0.013 0.000 0.275 112 Q C -1.493 174.790 176.000 0.471 0.000 1.090 112 Q CA -1.087 54.939 55.803 0.372 0.000 0.809 112 Q CB 2.523 31.474 28.738 0.355 0.000 1.362 112 Q HN 0.675 nan 8.270 nan 0.000 0.431 113 A N 0.771 123.740 122.820 0.249 0.000 2.572 113 A HA 0.857 5.169 4.320 -0.013 0.000 0.295 113 A C -1.006 176.543 177.584 -0.057 0.000 1.072 113 A CA -0.670 51.279 52.037 -0.146 0.000 0.691 113 A CB 1.883 20.623 19.000 -0.433 0.000 1.291 113 A HN 0.648 nan 8.150 nan 0.000 0.404 114 T N -1.014 113.435 114.554 -0.174 0.000 2.861 114 T HA 0.760 5.102 4.350 -0.013 0.000 0.287 114 T C -1.065 173.264 174.700 -0.619 0.000 1.003 114 T CA -0.394 61.515 62.100 -0.317 0.000 0.977 114 T CB 0.823 69.658 68.868 -0.055 0.000 0.996 114 T HN 0.491 nan 8.240 nan 0.000 0.448 115 Y N 0.582 120.392 120.300 -0.817 0.000 2.576 115 Y HA 0.807 5.349 4.550 -0.013 0.000 0.346 115 Y C 0.785 175.961 175.900 -1.207 0.000 1.018 115 Y CA -0.332 57.244 58.100 -0.873 0.000 1.050 115 Y CB 2.913 40.862 38.460 -0.853 0.000 1.280 115 Y HN 1.336 nan 8.280 nan 0.000 0.474 116 G N 0.638 108.807 108.800 -1.052 0.000 2.324 116 G HA2 0.136 4.089 3.960 -0.013 0.000 0.293 116 G HA3 0.136 4.089 3.960 -0.013 0.000 0.293 116 G C -2.101 172.670 174.900 -0.214 0.000 1.297 116 G CA -1.181 43.436 45.100 -0.806 0.000 0.853 116 G HN 0.356 nan 8.290 nan 0.000 0.535 117 D N 0.731 121.326 120.400 0.324 0.000 2.423 117 D HA 0.479 5.112 4.640 -0.013 0.000 0.238 117 D C 1.143 177.555 176.300 0.187 0.000 1.142 117 D CA 1.002 55.204 54.000 0.336 0.000 0.884 117 D CB 1.156 42.170 40.800 0.355 0.000 1.199 117 D HN 0.807 nan 8.370 nan 0.000 0.438 118 A N 0.781 123.693 122.820 0.153 0.000 2.520 118 A HA 0.444 4.756 4.320 -0.013 0.000 0.235 118 A C 1.508 179.158 177.584 0.110 0.000 1.065 118 A CA 0.633 52.734 52.037 0.107 0.000 0.764 118 A CB -0.108 18.946 19.000 0.091 0.000 1.002 118 A HN 0.882 nan 8.150 nan 0.000 0.502 119 G N 0.409 109.264 108.800 0.092 0.000 2.234 119 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.235 119 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.235 119 G C 0.204 175.160 174.900 0.093 0.000 0.997 119 G CA 0.246 45.396 45.100 0.083 0.000 0.623 119 G HN 0.835 nan 8.290 nan 0.000 0.514 120 L N 1.731 123.031 121.223 0.129 0.000 2.436 120 L HA 0.653 4.986 4.340 -0.013 0.000 0.265 120 L C 1.063 178.019 176.870 0.142 0.000 1.168 120 L CA 0.309 55.230 54.840 0.135 0.000 0.815 120 L CB 1.251 43.433 42.059 0.205 0.000 1.109 120 L HN 0.467 nan 8.230 nan 0.000 0.462 121 T N -1.808 112.806 114.554 0.100 0.000 2.883 121 T HA 0.515 4.858 4.350 -0.013 0.000 0.296 121 T C -1.359 173.411 174.700 0.116 0.000 1.117 121 T CA -0.748 61.429 62.100 0.129 0.000 1.006 121 T CB 1.840 70.755 68.868 0.078 0.000 1.191 121 T HN 0.413 nan 8.240 nan 0.000 0.508 122 Y N 0.409 120.724 120.300 0.025 0.000 2.332 122 Y HA 0.568 5.111 4.550 -0.013 0.000 0.325 122 Y C -1.071 174.904 175.900 0.126 0.000 1.054 122 Y CA -0.339 57.774 58.100 0.022 0.000 1.119 122 Y CB 1.963 40.510 38.460 0.146 0.000 1.168 122 Y HN 0.981 nan 8.280 nan 0.000 0.439 123 T N 7.662 122.102 114.554 -0.190 0.000 2.848 123 T HA 0.702 5.045 4.350 -0.013 0.000 0.285 123 T C -1.547 173.114 174.700 -0.066 0.000 0.995 123 T CA -0.435 61.605 62.100 -0.100 0.000 0.970 123 T CB 0.764 69.582 68.868 -0.083 0.000 0.976 123 T HN 0.469 nan 8.240 nan 0.000 0.441 124 F N -0.767 119.065 119.950 -0.198 0.000 2.665 124 F HA 0.600 5.119 4.527 -0.014 0.000 0.308 124 F C 0.191 175.930 175.800 -0.102 0.000 1.112 124 F CA -1.242 56.657 58.000 -0.168 0.000 0.972 124 F CB 0.704 39.590 39.000 -0.191 0.000 1.295 124 F HN 0.515 nan 8.300 nan 0.000 0.440 125 S N 1.355 117.009 115.700 -0.076 0.000 3.549 125 S HA 0.102 4.565 4.470 -0.013 0.000 0.366 125 S C 1.239 175.650 174.600 -0.316 0.000 1.012 125 S CA 1.530 59.626 58.200 -0.174 0.000 1.141 125 S CB -1.855 61.302 63.200 -0.072 0.000 0.910 125 S HN 2.613 nan 8.310 nan 0.000 0.471 126 G N -1.285 107.368 108.800 -0.245 0.000 2.162 126 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.260 126 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.260 126 G C -0.213 174.647 174.900 -0.066 0.000 0.976 126 G CA 0.354 45.363 45.100 -0.152 0.000 0.655 126 G HN 1.184 nan 8.290 nan 0.000 0.533 127 L N 1.393 122.460 121.223 -0.260 0.000 2.333 127 L HA 0.826 5.158 4.340 -0.013 0.000 0.280 127 L C -0.125 176.589 176.870 -0.261 0.000 1.004 127 L CA -0.428 54.250 54.840 -0.270 0.000 0.820 127 L CB 2.141 43.937 42.059 -0.438 0.000 1.247 127 L HN 0.034 nan 8.230 nan 0.000 0.416 128 T N 5.999 120.463 114.554 -0.150 0.000 2.770 128 T HA 0.613 4.955 4.350 -0.013 0.000 0.283 128 T C -0.811 173.826 174.700 -0.105 0.000 0.988 128 T CA -0.293 61.756 62.100 -0.085 0.000 0.957 128 T CB 0.885 69.723 68.868 -0.050 0.000 0.930 128 T HN 0.255 nan 8.240 nan 0.000 0.443 129 L N 2.973 124.192 121.223 -0.008 0.000 2.329 129 L HA 0.574 4.906 4.340 -0.013 0.000 0.279 129 L C 0.328 177.266 176.870 0.114 0.000 1.014 129 L CA -0.290 54.505 54.840 -0.076 0.000 0.814 129 L CB 1.752 43.851 42.059 0.065 0.000 1.257 129 L HN 0.586 nan 8.230 nan 0.000 0.424 130 S N 4.275 120.033 115.700 0.097 0.000 2.509 130 S HA 0.647 5.109 4.470 -0.013 0.000 0.297 130 S C -2.507 172.201 174.600 0.180 0.000 1.118 130 S CA -1.064 57.228 58.200 0.153 0.000 1.074 130 S CB 1.641 64.894 63.200 0.088 0.000 1.038 130 S HN 0.405 nan 8.310 nan 0.000 0.498 131 P HA 0.245 nan 4.420 nan 0.000 0.281 131 P C -0.967 176.199 177.300 -0.222 0.000 1.252 131 P CA -0.535 62.516 63.100 -0.082 0.000 0.778 131 P CB 0.528 32.213 31.700 -0.025 0.000 0.895 132 K N 4.474 124.569 120.400 -0.508 0.000 2.295 132 K HA 0.284 4.597 4.320 -0.013 0.000 0.270 132 K C -2.162 174.225 176.600 -0.355 0.000 1.011 132 K CA -1.686 54.287 56.287 -0.524 0.000 0.953 132 K CB -0.493 31.436 32.500 -0.952 0.000 0.956 132 K HN 0.349 nan 8.250 nan 0.000 0.477 133 P HA -0.091 nan 4.420 nan 0.000 0.267 133 P C -0.798 176.569 177.300 0.113 0.000 1.200 133 P CA 0.001 63.095 63.100 -0.011 0.000 0.772 133 P CB 0.293 32.026 31.700 0.056 0.000 0.855 134 W N 3.137 124.529 121.300 0.152 0.000 2.364 134 W HA 0.085 4.738 4.660 -0.013 0.000 0.343 134 W C 0.904 177.463 176.519 0.066 0.000 1.237 134 W CA 0.173 57.593 57.345 0.125 0.000 1.319 134 W CB -0.386 29.124 29.460 0.083 0.000 1.179 134 W HN 0.229 nan 8.180 nan 0.000 0.578 135 I N 0.587 121.298 120.570 0.236 0.000 2.846 135 I HA 0.469 4.631 4.170 -0.013 0.000 0.307 135 I C -2.056 174.101 176.117 0.066 0.000 1.053 135 I CA -3.006 58.345 61.300 0.086 0.000 1.050 135 I CB 1.864 39.839 38.000 -0.041 0.000 1.239 135 I HN 0.128 nan 8.210 nan 0.000 0.439 136 P HA -0.209 nan 4.420 nan 0.000 0.216 136 P C 1.810 179.098 177.300 -0.019 0.000 1.157 136 P CA 1.218 64.319 63.100 0.001 0.000 0.880 136 P CB 0.159 31.847 31.700 -0.019 0.000 0.791 137 V N -0.726 119.152 119.914 -0.059 0.000 2.392 137 V HA -0.224 3.889 4.120 -0.013 0.000 0.249 137 V C 2.120 178.198 176.094 -0.026 0.000 1.059 137 V CA 1.752 63.998 62.300 -0.089 0.000 1.051 137 V CB -1.011 30.718 31.823 -0.156 0.000 0.658 137 V HN 0.005 nan 8.190 nan 0.000 0.455 138 L N -0.559 120.674 121.223 0.018 0.000 2.109 138 L HA -0.090 4.242 4.340 -0.013 0.000 0.207 138 L C 2.570 179.608 176.870 0.280 0.000 1.086 138 L CA 1.648 56.608 54.840 0.199 0.000 0.760 138 L CB -0.618 41.548 42.059 0.180 0.000 0.910 138 L HN 0.372 nan 8.230 nan 0.000 0.437 139 E N 0.076 120.360 120.200 0.140 0.000 2.072 139 E HA -0.186 4.157 4.350 -0.013 0.000 0.191 139 E C 2.348 178.921 176.600 -0.045 0.000 0.985 139 E CA 0.816 57.179 56.400 -0.061 0.000 0.801 139 E CB 0.014 29.659 29.700 -0.091 0.000 0.750 139 E HN 0.381 nan 8.360 nan 0.000 0.452 140 R N 0.417 120.916 120.500 -0.002 0.000 2.073 140 R HA -0.120 4.213 4.340 -0.013 0.000 0.234 140 R C 2.433 178.769 176.300 0.061 0.000 1.134 140 R CA 1.163 57.267 56.100 0.007 0.000 0.952 140 R CB -0.343 29.943 30.300 -0.023 0.000 0.850 140 R HN 0.206 nan 8.270 nan 0.000 0.433 141 I N 0.232 120.860 120.570 0.095 0.000 2.179 141 I HA -0.297 3.866 4.170 -0.013 0.000 0.242 141 I C 2.822 178.884 176.117 -0.091 0.000 1.088 141 I CA 1.191 62.593 61.300 0.170 0.000 1.357 141 I CB -0.393 37.817 38.000 0.349 0.000 1.051 141 I HN 0.160 nan 8.210 nan 0.000 0.409 142 R N 1.120 121.476 120.500 -0.239 0.000 2.096 142 R HA -0.240 4.092 4.340 -0.013 0.000 0.240 142 R C 1.798 177.950 176.300 -0.246 0.000 1.139 142 R CA 2.400 58.179 56.100 -0.535 0.000 0.952 142 R CB -0.304 29.818 30.300 -0.297 0.000 0.854 142 R HN 0.322 nan 8.270 nan 0.000 0.436 143 D N -0.999 119.331 120.400 -0.116 0.000 2.149 143 D HA -0.136 4.497 4.640 -0.013 0.000 0.201 143 D C 1.765 178.074 176.300 0.015 0.000 0.972 143 D CA 1.181 55.152 54.000 -0.047 0.000 0.835 143 D CB -0.375 40.404 40.800 -0.036 0.000 0.966 143 D HN 0.419 nan 8.370 nan 0.000 0.476 144 H N 0.534 119.588 119.070 -0.026 0.000 2.326 144 H HA -0.044 4.504 4.556 -0.013 0.000 0.301 144 H C 1.981 177.290 175.328 -0.031 0.000 1.081 144 H CA 1.323 57.377 56.048 0.010 0.000 1.334 144 H CB -0.242 29.594 29.762 0.123 0.000 1.385 144 H HN -0.124 nan 8.280 nan 0.000 0.504 145 V N -0.297 119.561 119.914 -0.093 0.000 2.332 145 V HA -0.278 3.834 4.120 -0.013 0.000 0.248 145 V C 2.539 178.626 176.094 -0.012 0.000 1.055 145 V CA 2.045 64.266 62.300 -0.132 0.000 1.038 145 V CB -0.751 30.906 31.823 -0.277 0.000 0.651 145 V HN 0.446 nan 8.190 nan 0.000 0.450 146 S N 0.440 116.163 115.700 0.037 0.000 2.370 146 S HA -0.151 4.311 4.470 -0.013 0.000 0.226 146 S C 2.074 176.667 174.600 -0.012 0.000 1.033 146 S CA 1.454 59.700 58.200 0.076 0.000 1.011 146 S CB -0.735 62.492 63.200 0.044 0.000 0.852 146 S HN 0.711 nan 8.310 nan 0.000 0.457 147 G N 1.080 109.841 108.800 -0.064 0.000 2.421 147 G HA2 -0.152 3.801 3.960 -0.013 0.000 0.216 147 G HA3 -0.152 3.801 3.960 -0.013 0.000 0.216 147 G C 1.407 176.249 174.900 -0.097 0.000 1.171 147 G CA 1.042 46.093 45.100 -0.081 0.000 0.775 147 G HN 0.444 nan 8.290 nan 0.000 0.543 148 V N 1.451 121.261 119.914 -0.173 0.000 2.667 148 V HA -0.087 4.026 4.120 -0.013 0.000 0.252 148 V C 3.004 179.124 176.094 0.044 0.000 1.065 148 V CA 2.267 64.500 62.300 -0.111 0.000 1.083 148 V CB -0.369 31.313 31.823 -0.234 0.000 0.692 148 V HN 0.672 nan 8.190 nan 0.000 0.468 149 T N -4.041 110.541 114.554 0.047 0.000 2.990 149 T HA 0.341 4.683 4.350 -0.013 0.000 0.249 149 T C 1.642 176.341 174.700 -0.003 0.000 1.039 149 T CA 0.927 63.064 62.100 0.062 0.000 1.036 149 T CB 0.849 69.785 68.868 0.113 0.000 0.994 149 T HN 0.850 nan 8.240 nan 0.000 0.489 150 G N 1.459 110.250 108.800 -0.015 0.000 2.184 150 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.264 150 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.264 150 G C -0.052 174.800 174.900 -0.081 0.000 0.975 150 G CA 0.182 45.256 45.100 -0.044 0.000 0.642 150 G HN 0.673 nan 8.290 nan 0.000 0.536 151 Q N 0.423 120.164 119.800 -0.098 0.000 2.204 151 Q HA 0.681 5.013 4.340 -0.013 0.000 0.254 151 Q C 0.426 176.166 176.000 -0.432 0.000 0.981 151 Q CA 0.333 55.972 55.803 -0.273 0.000 0.897 151 Q CB 1.612 30.153 28.738 -0.328 0.000 1.273 151 Q HN 0.696 nan 8.270 nan 0.000 0.464 152 T N -1.948 112.229 114.554 -0.627 0.000 2.908 152 T HA 0.817 5.160 4.350 -0.013 0.000 0.290 152 T C -0.729 173.516 174.700 -0.758 0.000 1.034 152 T CA -0.560 61.240 62.100 -0.499 0.000 1.010 152 T CB 0.688 69.436 68.868 -0.202 0.000 1.068 152 T HN 0.315 nan 8.240 nan 0.000 0.481 153 F N 1.723 121.735 119.950 0.102 0.000 2.588 153 F HA 0.509 5.028 4.527 -0.013 0.000 0.310 153 F C 0.634 176.620 175.800 0.309 0.000 1.082 153 F CA -1.130 57.012 58.000 0.237 0.000 0.929 153 F CB 2.082 41.279 39.000 0.328 0.000 1.254 153 F HN 0.714 nan 8.300 nan 0.000 0.455 154 N N 1.090 120.150 118.700 0.601 0.000 2.194 154 N HA 0.221 4.953 4.740 -0.013 0.000 0.231 154 N C -0.983 175.027 175.510 0.833 0.000 1.247 154 N CA -0.027 53.408 53.050 0.641 0.000 0.884 154 N CB 0.731 39.465 38.487 0.413 0.000 1.146 154 N HN 0.510 nan 8.380 nan 0.000 0.516 155 F N -0.158 120.163 119.950 0.618 0.000 2.688 155 F HA 0.588 5.107 4.527 -0.013 0.000 0.308 155 F C -2.015 173.910 175.800 0.209 0.000 1.117 155 F CA -0.922 57.243 58.000 0.276 0.000 0.976 155 F CB 1.634 40.745 39.000 0.186 0.000 1.291 155 F HN -0.167 nan 8.300 nan 0.000 0.439 156 V N 6.722 126.223 119.914 -0.688 0.000 2.686 156 V HA 0.658 4.770 4.120 -0.013 0.000 0.306 156 V C -1.984 173.646 176.094 -0.774 0.000 1.065 156 V CA -0.680 61.262 62.300 -0.597 0.000 0.894 156 V CB 1.853 33.231 31.823 -0.741 0.000 1.004 156 V HN 0.813 nan 8.190 nan 0.000 0.424 157 L N 7.868 128.842 121.223 -0.415 0.000 2.275 157 L HA 0.680 5.012 4.340 -0.013 0.000 0.288 157 L C -0.663 176.113 176.870 -0.157 0.000 1.046 157 L CA 0.269 54.949 54.840 -0.267 0.000 0.805 157 L CB 1.196 43.163 42.059 -0.154 0.000 1.193 157 L HN 0.604 nan 8.230 nan 0.000 0.426 158 I N 5.318 125.843 120.570 -0.074 0.000 2.362 158 I HA 0.396 4.558 4.170 -0.013 0.000 0.289 158 I C -0.510 175.696 176.117 0.148 0.000 0.994 158 I CA -0.554 60.762 61.300 0.026 0.000 1.158 158 I CB 1.269 39.266 38.000 -0.005 0.000 1.315 158 I HN 0.579 nan 8.210 nan 0.000 0.451 159 N N 6.295 125.079 118.700 0.139 0.000 2.372 159 N HA 0.380 5.112 4.740 -0.013 0.000 0.285 159 N C -0.990 174.453 175.510 -0.112 0.000 1.008 159 N CA -0.586 52.462 53.050 -0.003 0.000 0.880 159 N CB 2.802 41.292 38.487 0.004 0.000 1.239 159 N HN 0.534 nan 8.380 nan 0.000 0.484 160 R N 2.734 123.041 120.500 -0.322 0.000 2.387 160 R HA 0.315 4.647 4.340 -0.013 0.000 0.314 160 R C -1.268 174.743 176.300 -0.481 0.000 0.958 160 R CA -0.475 55.450 56.100 -0.291 0.000 0.846 160 R CB 0.630 30.680 30.300 -0.416 0.000 1.147 160 R HN 0.456 nan 8.270 nan 0.000 0.447 161 Y N 4.580 124.904 120.300 0.040 0.000 2.402 161 Y HA 0.153 4.695 4.550 -0.013 0.000 0.332 161 Y C 1.161 177.089 175.900 0.047 0.000 0.960 161 Y CA -0.649 57.478 58.100 0.045 0.000 1.228 161 Y CB 1.723 40.233 38.460 0.082 0.000 1.120 161 Y HN 0.603 nan 8.280 nan 0.000 0.491 162 K N 0.327 120.789 120.400 0.103 0.000 2.209 162 K HA -0.068 4.244 4.320 -0.013 0.000 0.204 162 K C -0.482 176.183 176.600 0.109 0.000 1.048 162 K CA 1.738 58.072 56.287 0.078 0.000 0.940 162 K CB 0.089 32.605 32.500 0.028 0.000 0.729 162 K HN 0.717 nan 8.250 nan 0.000 0.451 163 D N -2.933 117.545 120.400 0.130 0.000 2.865 163 D HA 0.107 4.739 4.640 -0.013 0.000 0.343 163 D C 0.581 176.955 176.300 0.124 0.000 1.372 163 D CA -0.261 53.803 54.000 0.108 0.000 0.862 163 D CB 0.013 40.859 40.800 0.076 0.000 1.425 163 D HN -0.113 nan 8.370 nan 0.000 0.501 164 G N -0.822 108.030 108.800 0.087 0.000 2.679 164 G HA2 -0.056 3.896 3.960 -0.013 0.000 0.212 164 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.212 164 G C 0.958 175.918 174.900 0.099 0.000 1.137 164 G CA 0.775 45.921 45.100 0.076 0.000 0.787 164 G HN 0.316 nan 8.290 nan 0.000 0.534 165 S N 0.089 115.860 115.700 0.119 0.000 2.470 165 S HA 0.070 4.533 4.470 -0.013 0.000 0.225 165 S C 0.551 175.328 174.600 0.296 0.000 1.006 165 S CA -0.127 58.162 58.200 0.149 0.000 0.934 165 S CB 0.062 63.327 63.200 0.108 0.000 0.778 165 S HN 0.311 nan 8.310 nan 0.000 0.517 166 D N 1.883 122.445 120.400 0.269 0.000 2.372 166 D HA 0.317 4.949 4.640 -0.013 0.000 0.243 166 D C 0.350 176.930 176.300 0.467 0.000 1.121 166 D CA 0.350 54.531 54.000 0.302 0.000 0.898 166 D CB 0.517 41.462 40.800 0.242 0.000 1.202 166 D HN 0.486 nan 8.370 nan 0.000 0.428 167 H N -0.606 118.673 119.070 0.347 0.000 2.902 167 H HA 0.563 5.112 4.556 -0.013 0.000 0.297 167 H C -1.361 174.188 175.328 0.367 0.000 1.406 167 H CA -0.934 55.282 56.048 0.281 0.000 1.134 167 H CB 0.880 30.709 29.762 0.112 0.000 1.833 167 H HN 0.374 nan 8.280 nan 0.000 0.527 168 I N 0.784 121.566 120.570 0.352 0.000 2.619 168 I HA 0.547 4.709 4.170 -0.013 0.000 0.292 168 I C 0.074 176.340 176.117 0.249 0.000 1.100 168 I CA -0.607 60.856 61.300 0.271 0.000 1.043 168 I CB 2.027 40.244 38.000 0.361 0.000 1.239 168 I HN 0.885 nan 8.210 nan 0.000 0.420 169 G N 4.757 113.684 108.800 0.211 0.000 2.599 169 G HA2 0.229 4.181 3.960 -0.013 0.000 0.264 169 G HA3 0.229 4.181 3.960 -0.013 0.000 0.264 169 G C -0.507 174.525 174.900 0.219 0.000 1.200 169 G CA -0.461 44.749 45.100 0.184 0.000 0.896 169 G HN 0.698 nan 8.290 nan 0.000 0.536 170 E N 1.141 121.424 120.200 0.139 0.000 2.417 170 E HA 0.121 4.463 4.350 -0.013 0.000 0.261 170 E C -0.067 176.710 176.600 0.294 0.000 1.000 170 E CA 0.668 57.143 56.400 0.125 0.000 0.919 170 E CB 0.272 29.981 29.700 0.015 0.000 0.955 170 E HN 0.700 nan 8.360 nan 0.000 0.455 171 H N 1.266 120.390 119.070 0.090 0.000 3.003 171 H HA 0.419 4.967 4.556 -0.014 0.000 0.327 171 H C -0.891 174.347 175.328 -0.150 0.000 1.353 171 H CA -1.098 55.016 56.048 0.110 0.000 1.142 171 H CB 0.808 30.563 29.762 -0.012 0.000 1.864 171 H HN 0.345 nan 8.280 nan 0.000 0.529 172 R N 0.256 120.619 120.500 -0.228 0.000 2.540 172 R HA 0.241 4.574 4.340 -0.013 0.000 0.287 172 R C -0.842 175.474 176.300 0.026 0.000 0.980 172 R CA -0.856 55.097 56.100 -0.245 0.000 0.966 172 R CB 0.987 31.064 30.300 -0.371 0.000 1.106 172 R HN 0.484 nan 8.270 nan 0.000 0.480 173 D N 2.671 123.155 120.400 0.140 0.000 2.563 173 D HA 0.051 4.683 4.640 -0.013 0.000 0.222 173 D C -0.518 175.860 176.300 0.130 0.000 1.145 173 D CA 0.209 54.341 54.000 0.221 0.000 1.001 173 D CB 0.445 41.442 40.800 0.329 0.000 1.049 173 D HN 0.453 nan 8.370 nan 0.000 0.515 174 D N -0.364 120.075 120.400 0.065 0.000 2.938 174 D HA 0.038 4.670 4.640 -0.013 0.000 0.369 174 D C 0.035 176.341 176.300 0.009 0.000 1.301 174 D CA -0.552 53.465 54.000 0.028 0.000 0.805 174 D CB -0.957 39.832 40.800 -0.017 0.000 1.161 174 D HN -0.028 nan 8.370 nan 0.000 0.474 175 C N 0.776 120.080 119.300 0.006 0.000 2.641 175 C HA 0.042 4.494 4.460 -0.013 0.000 0.412 175 C C 2.150 177.128 174.990 -0.020 0.000 1.312 175 C CA -0.187 58.810 59.018 -0.034 0.000 1.838 175 C CB 0.016 27.723 27.740 -0.055 0.000 2.682 175 C HN 0.468 nan 8.230 nan 0.000 0.627 176 R N 1.414 121.895 120.500 -0.031 0.000 2.081 176 R HA -0.116 4.217 4.340 -0.013 0.000 0.235 176 R C 2.135 178.424 176.300 -0.019 0.000 1.131 176 R CA 1.654 57.741 56.100 -0.022 0.000 0.960 176 R CB -0.142 30.144 30.300 -0.024 0.000 0.856 176 R HN 0.836 nan 8.270 nan 0.000 0.436 177 E N 1.185 121.365 120.200 -0.033 0.000 2.472 177 E HA -0.123 4.219 4.350 -0.013 0.000 0.200 177 E C 0.209 176.805 176.600 -0.006 0.000 1.046 177 E CA 0.521 56.905 56.400 -0.027 0.000 0.871 177 E CB -0.125 29.546 29.700 -0.049 0.000 0.806 177 E HN 0.339 nan 8.360 nan 0.000 0.533 178 L N 2.056 123.286 121.223 0.012 0.000 2.361 178 L HA 0.206 4.538 4.340 -0.013 0.000 0.278 178 L C 0.446 177.339 176.870 0.038 0.000 1.113 178 L CA -0.493 54.376 54.840 0.049 0.000 0.849 178 L CB 0.884 42.991 42.059 0.080 0.000 1.155 178 L HN 0.036 nan 8.230 nan 0.000 0.452 179 A N 6.789 129.635 122.820 0.043 0.000 2.566 179 A HA 0.218 4.530 4.320 -0.013 0.000 0.245 179 A C -2.157 175.429 177.584 0.004 0.000 1.056 179 A CA -0.851 51.199 52.037 0.021 0.000 0.757 179 A CB -0.667 18.347 19.000 0.024 0.000 0.979 179 A HN 0.459 nan 8.150 nan 0.000 0.508 180 P HA 0.199 nan 4.420 nan 0.000 0.261 180 P C 1.140 178.366 177.300 -0.124 0.000 1.183 180 P CA 1.844 64.906 63.100 -0.064 0.000 0.761 180 P CB 0.518 32.177 31.700 -0.068 0.000 0.785 181 G N 2.252 110.932 108.800 -0.200 0.000 2.189 181 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.267 181 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.267 181 G C 0.367 175.220 174.900 -0.078 0.000 0.975 181 G CA 0.404 45.308 45.100 -0.327 0.000 0.644 181 G HN 0.777 nan 8.290 nan 0.000 0.537 182 S N 1.231 116.925 115.700 -0.009 0.000 2.564 182 S HA 0.625 5.087 4.470 -0.013 0.000 0.278 182 S C -1.477 173.188 174.600 0.108 0.000 1.333 182 S CA -0.615 57.605 58.200 0.034 0.000 1.048 182 S CB 2.014 65.242 63.200 0.047 0.000 0.900 182 S HN 0.434 nan 8.310 nan 0.000 0.505 183 P HA 0.462 nan 4.420 nan 0.000 0.279 183 P C -0.867 176.626 177.300 0.322 0.000 1.252 183 P CA -0.656 62.558 63.100 0.189 0.000 0.811 183 P CB 0.581 32.376 31.700 0.158 0.000 1.035 184 I N 0.848 121.590 120.570 0.286 0.000 2.404 184 I HA 0.451 4.613 4.170 -0.013 0.000 0.293 184 I C 0.193 176.448 176.117 0.230 0.000 0.992 184 I CA -0.966 60.516 61.300 0.303 0.000 1.149 184 I CB 1.804 39.948 38.000 0.240 0.000 1.315 184 I HN 0.326 nan 8.210 nan 0.000 0.446 185 A N 4.502 127.421 122.820 0.165 0.000 2.258 185 A HA 0.534 4.847 4.320 -0.013 0.000 0.316 185 A C -0.224 177.425 177.584 0.109 0.000 1.279 185 A CA -0.371 51.703 52.037 0.062 0.000 0.876 185 A CB 1.007 19.883 19.000 -0.207 0.000 1.170 185 A HN 0.600 nan 8.150 nan 0.000 0.520 186 S N 2.700 118.442 115.700 0.070 0.000 2.461 186 S HA 0.541 5.003 4.470 -0.013 0.000 0.322 186 S C -0.637 173.986 174.600 0.039 0.000 1.063 186 S CA -0.389 57.836 58.200 0.041 0.000 1.120 186 S CB 0.055 63.211 63.200 -0.073 0.000 0.968 186 S HN 0.642 nan 8.310 nan 0.000 0.467 187 V N 4.857 124.835 119.914 0.107 0.000 2.417 187 V HA 0.573 4.686 4.120 -0.013 0.000 0.291 187 V C -0.068 176.017 176.094 -0.014 0.000 1.024 187 V CA -0.666 61.668 62.300 0.057 0.000 0.861 187 V CB 1.797 33.776 31.823 0.259 0.000 0.985 187 V HN 0.847 nan 8.190 nan 0.000 0.436 188 S N 4.416 119.982 115.700 -0.224 0.000 2.482 188 S HA 0.840 5.302 4.470 -0.013 0.000 0.303 188 S C -1.014 173.330 174.600 -0.427 0.000 1.091 188 S CA -0.355 57.759 58.200 -0.143 0.000 1.057 188 S CB 1.159 64.337 63.200 -0.037 0.000 1.031 188 S HN 0.462 nan 8.310 nan 0.000 0.485 189 F N 0.968 121.075 119.950 0.262 0.000 2.576 189 F HA 0.792 5.311 4.527 -0.013 0.000 0.313 189 F C 0.912 176.872 175.800 0.265 0.000 1.078 189 F CA 0.103 58.322 58.000 0.365 0.000 0.921 189 F CB 1.909 41.172 39.000 0.437 0.000 1.232 189 F HN 0.895 nan 8.300 nan 0.000 0.459 190 G N 0.960 109.900 108.800 0.235 0.000 2.464 190 G HA2 0.218 4.171 3.960 -0.013 0.000 0.216 190 G HA3 0.218 4.171 3.960 -0.013 0.000 0.216 190 G C -0.665 174.077 174.900 -0.264 0.000 1.186 190 G CA -0.494 44.304 45.100 -0.503 0.000 1.010 190 G HN 1.218 nan 8.290 nan 0.000 0.585 191 A N -0.074 122.648 122.820 -0.164 0.000 2.477 191 A HA 0.637 4.950 4.320 -0.013 0.000 0.246 191 A C 1.080 178.654 177.584 -0.016 0.000 1.078 191 A CA 1.532 53.518 52.037 -0.086 0.000 0.770 191 A CB 0.349 19.326 19.000 -0.039 0.000 1.011 191 A HN 2.299 nan 8.150 nan 0.000 0.494 192 S N 1.764 117.456 115.700 -0.013 0.000 2.549 192 S HA 0.312 4.774 4.470 -0.013 0.000 0.286 192 S C 0.044 174.644 174.600 -0.000 0.000 1.314 192 S CA -0.110 58.096 58.200 0.009 0.000 1.062 192 S CB -0.054 63.151 63.200 0.008 0.000 0.865 192 S HN 0.644 nan 8.310 nan 0.000 0.498 193 R N 2.807 123.307 120.500 -0.001 0.000 2.744 193 R HA 0.352 4.684 4.340 -0.013 0.000 0.279 193 R C -1.409 174.889 176.300 -0.004 0.000 0.977 193 R CA -0.802 55.287 56.100 -0.018 0.000 0.906 193 R CB 1.264 31.527 30.300 -0.062 0.000 1.197 193 R HN 0.655 nan 8.270 nan 0.000 0.463 194 D N 2.032 122.428 120.400 -0.007 0.000 2.351 194 D HA 0.132 4.764 4.640 -0.013 0.000 0.251 194 D C -0.516 175.811 176.300 0.045 0.000 1.137 194 D CA 0.382 54.388 54.000 0.010 0.000 0.879 194 D CB 0.615 41.410 40.800 -0.008 0.000 1.181 194 D HN 0.216 nan 8.370 nan 0.000 0.448 195 F N 2.439 122.318 119.950 -0.119 0.000 2.458 195 F HA 0.418 4.940 4.527 -0.010 0.000 0.336 195 F C -0.956 174.748 175.800 -0.159 0.000 1.114 195 F CA -0.675 57.230 58.000 -0.159 0.000 0.987 195 F CB 1.224 40.096 39.000 -0.213 0.000 1.130 195 F HN 0.017 nan 8.300 nan 0.000 0.458 196 V N 6.637 126.214 119.914 -0.562 0.000 2.487 196 V HA 0.378 4.490 4.120 -0.013 0.000 0.298 196 V C -0.908 174.989 176.094 -0.328 0.000 1.028 196 V CA -0.749 61.384 62.300 -0.278 0.000 0.860 196 V CB 1.422 33.171 31.823 -0.123 0.000 0.991 196 V HN 0.565 nan 8.190 nan 0.000 0.427 197 F N 3.946 123.930 119.950 0.058 0.000 2.420 197 F HA 0.705 5.224 4.527 -0.014 0.000 0.342 197 F C 0.403 176.491 175.800 0.479 0.000 1.113 197 F CA -0.449 57.708 58.000 0.261 0.000 1.059 197 F CB 1.503 40.630 39.000 0.212 0.000 1.128 197 F HN 0.344 nan 8.300 nan 0.000 0.475 198 R N 2.840 123.784 120.500 0.739 0.000 2.575 198 R HA 0.229 4.561 4.340 -0.013 0.000 0.293 198 R C -1.101 175.311 176.300 0.187 0.000 0.983 198 R CA -0.713 55.656 56.100 0.448 0.000 0.887 198 R CB 1.107 31.528 30.300 0.202 0.000 1.184 198 R HN 0.726 nan 8.270 nan 0.000 0.445 199 H N 4.781 123.552 119.070 -0.499 0.000 2.764 199 H HA -0.001 4.546 4.556 -0.014 0.000 0.341 199 H C 0.662 175.810 175.328 -0.299 0.000 1.072 199 H CA 0.973 56.442 56.048 -0.964 0.000 1.444 199 H CB 1.398 30.466 29.762 -1.157 0.000 1.458 199 H HN 0.724 nan 8.280 nan 0.000 0.572 200 K N 3.527 123.715 120.400 -0.353 0.000 2.107 200 K HA -0.213 4.100 4.320 -0.013 0.000 0.211 200 K C 0.392 177.024 176.600 0.053 0.000 1.049 200 K CA 2.115 58.436 56.287 0.056 0.000 0.927 200 K CB 0.027 32.546 32.500 0.032 0.000 0.714 200 K HN 0.447 nan 8.250 nan 0.000 0.452 201 D N 1.011 121.509 120.400 0.164 0.000 2.363 201 D HA -0.037 4.596 4.640 -0.013 0.000 0.226 201 D C 0.921 177.240 176.300 0.032 0.000 1.020 201 D CA 1.031 55.098 54.000 0.112 0.000 0.892 201 D CB 0.318 41.196 40.800 0.131 0.000 0.900 201 D HN 0.473 nan 8.370 nan 0.000 0.531 202 S N -0.455 115.253 115.700 0.013 0.000 2.574 202 S HA 0.230 4.692 4.470 -0.013 0.000 0.242 202 S C 0.637 175.215 174.600 -0.037 0.000 0.982 202 S CA -0.713 57.472 58.200 -0.024 0.000 0.977 202 S CB 0.491 63.671 63.200 -0.034 0.000 0.814 202 S HN 0.005 nan 8.310 nan 0.000 0.464 203 R N 0.616 121.086 120.500 -0.051 0.000 2.720 203 R HA 0.663 4.995 4.340 -0.013 0.000 0.272 203 R C 0.261 176.530 176.300 -0.053 0.000 0.991 203 R CA -0.431 55.623 56.100 -0.076 0.000 1.010 203 R CB 0.779 30.992 30.300 -0.146 0.000 1.141 203 R HN 0.343 nan 8.270 nan 0.000 0.494 204 G N 2.145 110.913 108.800 -0.053 0.000 2.623 204 G HA2 -0.283 3.670 3.960 -0.013 0.000 0.281 204 G HA3 -0.283 3.670 3.960 -0.013 0.000 0.281 204 G C 0.400 175.284 174.900 -0.027 0.000 1.087 204 G CA 0.679 45.756 45.100 -0.038 0.000 1.244 204 G HN 0.848 nan 8.290 nan 0.000 0.544 205 K N -1.587 118.797 120.400 -0.028 0.000 10.392 205 K HA -0.318 3.995 4.320 -0.013 0.000 0.519 205 K C 1.085 177.675 176.600 -0.018 0.000 0.376 205 K CA 2.677 58.951 56.287 -0.022 0.000 1.951 205 K CB -1.767 30.722 32.500 -0.019 0.000 0.744 205 K HN 1.838 nan 8.250 nan 0.000 1.160 206 S N 2.316 118.007 115.700 -0.015 0.000 2.150 206 S HA 0.480 4.943 4.470 -0.013 0.000 0.171 206 S C -2.489 172.103 174.600 -0.014 0.000 1.620 206 S CA -1.179 57.013 58.200 -0.013 0.000 1.190 206 S CB 1.487 64.681 63.200 -0.010 0.000 1.102 206 S HN 0.210 nan 8.310 nan 0.000 0.464 207 P HA 0.177 nan 4.420 nan 0.000 0.268 207 P C 1.106 178.396 177.300 -0.016 0.000 1.208 207 P CA -0.159 62.931 63.100 -0.018 0.000 0.777 207 P CB 0.705 32.391 31.700 -0.023 0.000 0.875 208 S N 1.573 117.266 115.700 -0.012 0.000 2.370 208 S HA -0.147 4.316 4.470 -0.013 0.000 0.226 208 S C 0.671 175.256 174.600 -0.024 0.000 1.033 208 S CA 1.246 59.438 58.200 -0.012 0.000 1.011 208 S CB -0.092 63.106 63.200 -0.003 0.000 0.852 208 S HN 0.540 nan 8.310 nan 0.000 0.457 209 R N -1.661 118.817 120.500 -0.036 0.000 2.929 209 R HA 0.612 4.944 4.340 -0.013 0.000 0.259 209 R C -1.038 175.228 176.300 -0.058 0.000 1.141 209 R CA -0.896 55.172 56.100 -0.053 0.000 0.991 209 R CB 0.722 30.973 30.300 -0.081 0.000 1.287 209 R HN -0.109 nan 8.270 nan 0.000 0.450 210 R N 0.634 121.095 120.500 -0.065 0.000 2.629 210 R HA 0.307 4.640 4.340 -0.013 0.000 0.277 210 R C -1.118 175.147 176.300 -0.059 0.000 1.637 210 R CA -0.311 55.759 56.100 -0.050 0.000 1.663 210 R CB 1.479 31.762 30.300 -0.028 0.000 1.228 210 R HN 0.231 nan 8.270 nan 0.000 0.632 211 V N 1.784 121.633 119.914 -0.108 0.000 2.572 211 V HA 0.234 4.347 4.120 -0.013 0.000 0.291 211 V C 0.989 177.097 176.094 0.023 0.000 1.039 211 V CA -0.550 61.693 62.300 -0.094 0.000 1.055 211 V CB 1.132 32.781 31.823 -0.289 0.000 0.969 211 V HN 0.611 nan 8.190 nan 0.000 0.482 212 A N 5.124 127.998 122.820 0.091 0.000 2.462 212 A HA 0.445 4.757 4.320 -0.013 0.000 0.243 212 A C 0.198 177.925 177.584 0.239 0.000 1.076 212 A CA -0.237 51.877 52.037 0.127 0.000 0.773 212 A CB 0.184 19.249 19.000 0.109 0.000 1.010 212 A HN 0.709 nan 8.150 nan 0.000 0.493 213 V N 2.287 122.325 119.914 0.207 0.000 2.872 213 V HA 0.134 4.247 4.120 -0.013 0.000 0.307 213 V C 0.384 176.643 176.094 0.276 0.000 1.072 213 V CA 0.125 62.593 62.300 0.279 0.000 1.148 213 V CB 1.168 33.094 31.823 0.170 0.000 0.954 213 V HN 0.576 nan 8.190 nan 0.000 0.490 214 V N 6.206 126.323 119.914 0.339 0.000 2.384 214 V HA 0.509 4.621 4.120 -0.013 0.000 0.287 214 V C 0.059 176.291 176.094 0.230 0.000 1.020 214 V CA -0.688 61.753 62.300 0.236 0.000 0.850 214 V CB 1.540 33.459 31.823 0.160 0.000 0.987 214 V HN 0.837 nan 8.190 nan 0.000 0.436 215 R N 4.438 125.023 120.500 0.142 0.000 2.494 215 R HA 0.801 5.133 4.340 -0.013 0.000 0.305 215 R C -1.474 174.865 176.300 0.065 0.000 0.959 215 R CA -0.838 55.319 56.100 0.096 0.000 0.864 215 R CB 2.296 32.629 30.300 0.055 0.000 1.159 215 R HN 0.514 nan 8.270 nan 0.000 0.446 216 L N 3.680 124.936 121.223 0.056 0.000 2.464 216 L HA 0.551 4.883 4.340 -0.013 0.000 0.266 216 L C -2.819 174.007 176.870 -0.073 0.000 0.965 216 L CA -2.090 52.721 54.840 -0.049 0.000 0.833 216 L CB 2.104 44.102 42.059 -0.102 0.000 1.296 216 L HN 0.411 nan 8.230 nan 0.000 0.405 217 P HA 0.265 nan 4.420 nan 0.000 0.276 217 P C -1.109 176.093 177.300 -0.163 0.000 1.235 217 P CA 0.097 63.140 63.100 -0.095 0.000 0.772 217 P CB 0.729 32.386 31.700 -0.071 0.000 0.871 218 L N 2.564 123.748 121.223 -0.065 0.000 2.262 218 L HA 0.552 4.885 4.340 -0.013 0.000 0.288 218 L C 0.874 177.788 176.870 0.075 0.000 1.035 218 L CA -0.808 54.038 54.840 0.010 0.000 0.820 218 L CB 1.114 43.163 42.059 -0.016 0.000 1.204 218 L HN 0.365 nan 8.230 nan 0.000 0.424 219 A N 1.845 124.762 122.820 0.162 0.000 2.287 219 A HA 0.278 4.590 4.320 -0.013 0.000 0.273 219 A C -0.272 177.365 177.584 0.088 0.000 1.091 219 A CA -0.422 51.687 52.037 0.120 0.000 0.817 219 A CB 0.159 19.246 19.000 0.144 0.000 1.069 219 A HN 0.747 nan 8.150 nan 0.000 0.492 220 H N -0.250 118.806 119.070 -0.022 0.000 3.125 220 H HA 0.285 4.834 4.556 -0.013 0.000 0.310 220 H C 1.411 176.701 175.328 -0.063 0.000 0.980 220 H CA 1.486 57.509 56.048 -0.041 0.000 1.422 220 H CB -0.027 29.729 29.762 -0.011 0.000 1.432 220 H HN 1.529 nan 8.280 nan 0.000 0.577 221 G N 3.471 112.001 108.800 -0.449 0.000 2.143 221 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.249 221 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.249 221 G C 0.289 175.009 174.900 -0.299 0.000 0.981 221 G CA 0.507 45.398 45.100 -0.349 0.000 0.665 221 G HN 1.053 nan 8.290 nan 0.000 0.528 222 S N -0.859 114.647 115.700 -0.322 0.000 2.646 222 S HA 0.826 5.289 4.470 -0.013 0.000 0.276 222 S C -0.375 174.037 174.600 -0.313 0.000 1.222 222 S CA -0.586 57.404 58.200 -0.349 0.000 1.014 222 S CB 2.547 65.602 63.200 -0.242 0.000 0.991 222 S HN 1.455 nan 8.310 nan 0.000 0.533 223 L N 1.890 122.890 121.223 -0.371 0.000 2.356 223 L HA 0.712 5.045 4.340 -0.013 0.000 0.277 223 L C -1.415 175.398 176.870 -0.096 0.000 0.996 223 L CA -0.909 53.823 54.840 -0.180 0.000 0.822 223 L CB 1.548 43.524 42.059 -0.138 0.000 1.256 223 L HN 0.815 nan 8.230 nan 0.000 0.413 224 L N 6.125 127.355 121.223 0.013 0.000 2.294 224 L HA 0.588 4.921 4.340 -0.013 0.000 0.283 224 L C -0.922 175.991 176.870 0.072 0.000 1.015 224 L CA -0.228 54.661 54.840 0.082 0.000 0.831 224 L CB 1.196 43.220 42.059 -0.058 0.000 1.217 224 L HN 0.586 nan 8.230 nan 0.000 0.420 225 M N 6.265 125.935 119.600 0.116 0.000 2.108 225 M HA 0.358 4.830 4.480 -0.013 0.000 0.354 225 M C -0.689 175.651 176.300 0.067 0.000 1.229 225 M CA 0.056 55.402 55.300 0.077 0.000 1.081 225 M CB 1.176 33.767 32.600 -0.014 0.000 1.606 225 M HN 0.604 nan 8.290 nan 0.000 0.467 226 M N 4.274 123.931 119.600 0.095 0.000 2.047 226 M HA 0.314 4.787 4.480 -0.013 0.000 0.342 226 M C -0.338 176.019 176.300 0.095 0.000 1.058 226 M CA -0.391 54.973 55.300 0.106 0.000 0.991 226 M CB 0.715 33.414 32.600 0.166 0.000 1.474 226 M HN 0.449 nan 8.290 nan 0.000 0.419 227 N N 0.778 119.506 118.700 0.046 0.000 2.492 227 N HA 0.217 4.949 4.740 -0.013 0.000 0.289 227 N C -0.562 174.998 175.510 0.083 0.000 1.133 227 N CA -0.615 52.471 53.050 0.060 0.000 0.961 227 N CB 0.732 39.225 38.487 0.011 0.000 1.186 227 N HN 0.558 nan 8.380 nan 0.000 0.493 228 H N 1.855 120.938 119.070 0.022 0.000 3.092 228 H HA 0.001 4.549 4.556 -0.012 0.000 0.332 228 H C -1.668 173.676 175.328 0.028 0.000 1.029 228 H CA -0.208 55.855 56.048 0.025 0.000 1.376 228 H CB 0.621 30.394 29.762 0.017 0.000 1.329 228 H HN 0.366 nan 8.280 nan 0.000 0.598 229 P HA 0.101 nan 4.420 nan 0.000 0.250 229 P C 0.462 177.671 177.300 -0.152 0.000 1.808 229 P CA -0.154 62.528 63.100 -0.696 0.000 1.117 229 P CB 0.272 31.510 31.700 -0.770 0.000 1.602 230 T N 0.433 114.959 114.554 -0.046 0.000 2.685 230 T HA -0.191 4.151 4.350 -0.013 0.000 0.268 230 T C 1.479 176.254 174.700 0.125 0.000 1.034 230 T CA 1.989 64.089 62.100 0.000 0.000 1.149 230 T CB -0.652 68.166 68.868 -0.084 0.000 0.860 230 T HN 0.339 nan 8.240 nan 0.000 0.449 231 N N 0.077 118.833 118.700 0.095 0.000 2.398 231 N HA 0.027 4.759 4.740 -0.013 0.000 0.188 231 N C 1.841 177.335 175.510 -0.028 0.000 1.122 231 N CA 0.702 53.815 53.050 0.105 0.000 0.866 231 N CB 0.197 38.774 38.487 0.150 0.000 0.970 231 N HN 0.531 nan 8.380 nan 0.000 0.462 232 T N -2.832 111.633 114.554 -0.148 0.000 3.031 232 T HA 0.020 4.362 4.350 -0.013 0.000 0.254 232 T C 1.255 175.700 174.700 -0.426 0.000 1.060 232 T CA 0.766 62.661 62.100 -0.343 0.000 1.135 232 T CB 0.014 68.572 68.868 -0.517 0.000 0.896 232 T HN 0.205 nan 8.240 nan 0.000 0.472 233 H N -1.541 117.500 119.070 -0.048 0.000 2.750 233 H HA 0.311 4.859 4.556 -0.014 0.000 0.263 233 H C -0.635 174.434 175.328 -0.433 0.000 0.964 233 H CA -0.295 55.616 56.048 -0.228 0.000 1.205 233 H CB 0.347 30.032 29.762 -0.129 0.000 1.454 233 H HN 0.391 nan 8.280 nan 0.000 0.503 234 W N 0.711 121.957 121.300 -0.090 0.000 2.702 234 W HA 0.380 5.035 4.660 -0.009 0.000 0.331 234 W C -0.754 175.797 176.519 0.054 0.000 1.049 234 W CA -0.889 56.478 57.345 0.036 0.000 1.230 234 W CB 0.613 30.129 29.460 0.093 0.000 1.408 234 W HN -0.136 nan 8.180 nan 0.000 0.492 235 Y N 3.441 123.892 120.300 0.252 0.000 2.307 235 Y HA 0.283 4.829 4.550 -0.006 0.000 0.324 235 Y C 1.142 177.150 175.900 0.181 0.000 1.238 235 Y CA -0.027 58.135 58.100 0.104 0.000 1.280 235 Y CB 0.878 39.343 38.460 0.008 0.000 1.248 235 Y HN 0.353 nan 8.280 nan 0.000 0.508 236 H N -1.103 117.972 119.070 0.009 0.000 2.894 236 H HA 0.837 5.386 4.556 -0.012 0.000 0.368 236 H C -1.323 173.796 175.328 -0.349 0.000 1.181 236 H CA -1.067 54.787 56.048 -0.323 0.000 1.146 236 H CB 1.806 31.166 29.762 -0.670 0.000 1.839 236 H HN 0.587 nan 8.280 nan 0.000 0.557 237 S N 0.796 116.265 115.700 -0.385 0.000 2.615 237 S HA 0.477 4.939 4.470 -0.013 0.000 0.269 237 S C -1.543 172.911 174.600 -0.242 0.000 1.161 237 S CA -1.051 57.041 58.200 -0.182 0.000 0.817 237 S CB 2.145 65.302 63.200 -0.072 0.000 1.131 237 S HN 0.525 nan 8.310 nan 0.000 0.467 238 L N 2.333 123.520 121.223 -0.061 0.000 2.384 238 L HA 0.573 4.905 4.340 -0.013 0.000 0.261 238 L C -2.588 174.265 176.870 -0.027 0.000 1.024 238 L CA -1.692 53.095 54.840 -0.087 0.000 0.899 238 L CB 1.592 43.542 42.059 -0.182 0.000 1.243 238 L HN 0.548 nan 8.230 nan 0.000 0.449 239 P HA 0.104 nan 4.420 nan 0.000 0.274 239 P C -0.266 177.018 177.300 -0.028 0.000 1.246 239 P CA -0.254 62.827 63.100 -0.031 0.000 0.795 239 P CB 1.146 32.815 31.700 -0.052 0.000 1.006 240 V N 3.294 123.163 119.914 -0.075 0.000 2.694 240 V HA 0.004 4.116 4.120 -0.013 0.000 0.306 240 V C 1.172 177.244 176.094 -0.036 0.000 1.054 240 V CA 0.719 62.983 62.300 -0.060 0.000 1.161 240 V CB -0.689 31.042 31.823 -0.154 0.000 0.916 240 V HN 0.479 nan 8.190 nan 0.000 0.490 241 R N 4.161 124.655 120.500 -0.009 0.000 2.576 241 R HA 0.276 4.609 4.340 -0.013 0.000 0.283 241 R C 0.637 176.939 176.300 0.003 0.000 1.493 241 R CA -0.644 55.450 56.100 -0.008 0.000 1.170 241 R CB 1.241 31.536 30.300 -0.009 0.000 1.189 241 R HN 0.553 nan 8.270 nan 0.000 0.542 242 K N 1.188 121.587 120.400 -0.001 0.000 2.280 242 K HA -0.086 4.227 4.320 -0.013 0.000 0.202 242 K C 0.929 177.534 176.600 0.009 0.000 1.047 242 K CA 1.126 57.416 56.287 0.006 0.000 0.942 242 K CB 0.403 32.903 32.500 -0.000 0.000 0.739 242 K HN 0.325 nan 8.250 nan 0.000 0.457 243 K N 0.521 120.924 120.400 0.004 0.000 2.366 243 K HA 0.028 4.340 4.320 -0.013 0.000 0.198 243 K C 0.407 177.011 176.600 0.006 0.000 1.044 243 K CA 0.122 56.411 56.287 0.004 0.000 0.973 243 K CB 0.306 32.806 32.500 -0.000 0.000 0.767 243 K HN -0.144 nan 8.250 nan 0.000 0.475 244 V N 2.779 122.699 119.914 0.010 0.000 2.439 244 V HA 0.012 4.125 4.120 -0.013 0.000 0.271 244 V C 1.152 177.259 176.094 0.022 0.000 1.040 244 V CA 0.291 62.598 62.300 0.012 0.000 1.002 244 V CB 0.863 32.695 31.823 0.015 0.000 1.000 244 V HN 0.230 nan 8.190 nan 0.000 0.477 245 L N 3.770 125.003 121.223 0.017 0.000 2.556 245 L HA 0.411 4.743 4.340 -0.013 0.000 0.226 245 L C 1.113 178.002 176.870 0.031 0.000 1.089 245 L CA 0.353 55.207 54.840 0.023 0.000 0.864 245 L CB 0.127 42.195 42.059 0.015 0.000 1.067 245 L HN 0.712 nan 8.230 nan 0.000 0.477 246 A N 0.730 123.564 122.820 0.023 0.000 2.311 246 A HA 0.712 5.024 4.320 -0.013 0.000 0.334 246 A C -2.457 175.164 177.584 0.061 0.000 1.139 246 A CA -1.509 50.544 52.037 0.027 0.000 0.830 246 A CB 0.481 19.465 19.000 -0.026 0.000 1.234 246 A HN -0.174 nan 8.150 nan 0.000 0.483 247 P HA 0.324 nan 4.420 nan 0.000 0.274 247 P C -0.889 176.537 177.300 0.210 0.000 1.231 247 P CA -0.235 62.981 63.100 0.194 0.000 0.790 247 P CB 0.804 32.673 31.700 0.281 0.000 0.951 248 R N 1.343 122.015 120.500 0.286 0.000 2.628 248 R HA 0.540 4.873 4.340 -0.013 0.000 0.288 248 R C -1.746 174.815 176.300 0.436 0.000 0.980 248 R CA -0.812 55.485 56.100 0.327 0.000 0.891 248 R CB 1.631 32.082 30.300 0.253 0.000 1.188 248 R HN 0.224 nan 8.270 nan 0.000 0.450 249 V N 3.954 124.161 119.914 0.488 0.000 2.409 249 V HA 0.324 4.436 4.120 -0.013 0.000 0.291 249 V C -0.598 175.745 176.094 0.416 0.000 1.020 249 V CA -0.865 61.696 62.300 0.436 0.000 0.848 249 V CB 1.497 33.580 31.823 0.432 0.000 0.990 249 V HN 0.782 nan 8.190 nan 0.000 0.430 250 N N 4.276 123.191 118.700 0.359 0.000 2.372 250 N HA 0.666 5.398 4.740 -0.013 0.000 0.291 250 N C -1.377 174.248 175.510 0.191 0.000 1.024 250 N CA -0.437 52.785 53.050 0.286 0.000 0.873 250 N CB 1.433 40.113 38.487 0.322 0.000 1.206 250 N HN 0.524 nan 8.380 nan 0.000 0.486 251 L N 2.351 123.654 121.223 0.133 0.000 2.287 251 L HA 0.458 4.790 4.340 -0.013 0.000 0.287 251 L C -0.044 176.755 176.870 -0.119 0.000 1.022 251 L CA -0.644 54.154 54.840 -0.071 0.000 0.814 251 L CB 1.707 43.693 42.059 -0.122 0.000 1.217 251 L HN 0.628 nan 8.230 nan 0.000 0.420 252 T N -0.320 114.130 114.554 -0.173 0.000 2.821 252 T HA 0.587 4.929 4.350 -0.013 0.000 0.307 252 T C -0.297 174.330 174.700 -0.122 0.000 1.034 252 T CA -0.450 61.618 62.100 -0.053 0.000 0.953 252 T CB -0.140 68.783 68.868 0.092 0.000 0.968 252 T HN 0.051 nan 8.240 nan 0.000 0.462 253 F N 2.548 122.474 119.950 -0.040 0.000 2.412 253 F HA 0.637 5.157 4.527 -0.012 0.000 0.348 253 F C 1.240 177.141 175.800 0.168 0.000 1.102 253 F CA -0.656 57.307 58.000 -0.062 0.000 1.196 253 F CB 1.092 39.731 39.000 -0.602 0.000 1.144 253 F HN 0.409 nan 8.300 nan 0.000 0.541 254 R N 0.911 121.799 120.500 0.647 0.000 2.799 254 R HA 0.468 4.801 4.340 -0.013 0.000 0.270 254 R C -1.468 175.200 176.300 0.614 0.000 1.010 254 R CA -1.427 55.046 56.100 0.622 0.000 0.916 254 R CB 1.831 32.406 30.300 0.457 0.000 1.228 254 R HN 0.301 nan 8.270 nan 0.000 0.469 255 K N 2.045 122.683 120.400 0.396 0.000 2.292 255 K HA 0.360 4.673 4.320 -0.013 0.000 0.270 255 K C -0.905 175.799 176.600 0.172 0.000 1.062 255 K CA -0.239 56.195 56.287 0.246 0.000 0.916 255 K CB 0.585 33.151 32.500 0.111 0.000 1.166 255 K HN 0.362 nan 8.250 nan 0.000 0.458 256 I N 5.586 126.251 120.570 0.157 0.000 2.412 256 I HA 0.294 4.456 4.170 -0.013 0.000 0.296 256 I C -0.015 176.139 176.117 0.061 0.000 0.987 256 I CA -0.907 60.423 61.300 0.050 0.000 1.180 256 I CB 1.352 39.293 38.000 -0.099 0.000 1.340 256 I HN 0.561 nan 8.210 nan 0.000 0.455 257 L N 5.351 126.593 121.223 0.033 0.000 2.326 257 L HA 0.284 4.616 4.340 -0.013 0.000 0.278 257 L C 0.306 177.197 176.870 0.034 0.000 1.092 257 L CA -0.543 54.317 54.840 0.034 0.000 0.810 257 L CB 1.173 43.244 42.059 0.020 0.000 1.153 257 L HN 0.396 nan 8.230 nan 0.000 0.439 258 L N 0.000 121.250 121.223 0.046 0.000 2.949 258 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 258 L CA 0.000 54.868 54.840 0.047 0.000 0.813 258 L CB 0.000 42.092 42.059 0.055 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502