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 1nyk_1_A DATA FIRST_RESID 46 DATA SEQUENCE TPEKEPLKPG DILVYAQGGG EPKPIRLEEL KPGDPFVLAY PMDPKTKVVK DATA SEQUENCE SGEAKNTLLV ARFDPEELAP EVAQHAAEGV VAYSAVCTHL GcIVSQWVAD DATA SEQUENCE EEAALCPcHG GVYDLRHGAQ VIAGPPPRPV PQLPVRVEDG VLVAAGEFLG DATA SEQUENCE PVGVQA 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 46 T HA 0.000 nan 4.350 nan 0.000 0.228 46 T C 0.000 174.699 174.700 -0.003 0.000 1.109 46 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 46 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 47 P HA -0.046 nan 4.420 nan 0.000 0.216 47 P C 0.999 178.294 177.300 -0.008 0.000 1.150 47 P CA 1.274 64.371 63.100 -0.004 0.000 0.843 47 P CB 0.021 31.717 31.700 -0.006 0.000 0.787 48 E N -0.651 119.540 120.200 -0.016 0.000 2.347 48 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 48 E C 1.379 177.965 176.600 -0.023 0.000 1.008 48 E CA 0.836 57.218 56.400 -0.030 0.000 0.852 48 E CB -0.393 29.281 29.700 -0.044 0.000 0.783 48 E HN 0.308 nan 8.360 nan 0.000 0.505 49 K N 0.759 121.155 120.400 -0.007 0.000 2.358 49 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 49 K C 0.244 176.856 176.600 0.021 0.000 1.025 49 K CA -0.147 56.144 56.287 0.007 0.000 1.104 49 K CB 0.424 32.927 32.500 0.006 0.000 0.855 49 K HN 0.155 nan 8.250 nan 0.000 0.531 50 E N 2.883 123.094 120.200 0.018 0.000 2.415 50 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 50 E C -2.275 174.350 176.600 0.043 0.000 1.038 50 E CA -1.751 54.664 56.400 0.025 0.000 0.921 50 E CB 0.487 30.197 29.700 0.017 0.000 0.950 50 E HN -0.147 nan 8.360 nan 0.000 0.438 51 P HA -0.021 nan 4.420 nan 0.000 0.271 51 P C -0.115 177.224 177.300 0.065 0.000 1.218 51 P CA -0.081 63.063 63.100 0.074 0.000 0.780 51 P CB 0.510 32.252 31.700 0.070 0.000 0.901 52 L N 2.624 123.901 121.223 0.090 0.000 2.593 52 L HA -0.024 4.315 4.340 -0.000 0.000 0.287 52 L C 0.285 177.146 176.870 -0.015 0.000 1.243 52 L CA 0.847 55.703 54.840 0.027 0.000 0.890 52 L CB 0.052 42.105 42.059 -0.011 0.000 1.134 52 L HN 0.287 nan 8.230 nan 0.000 0.502 53 K N 4.932 125.308 120.400 -0.040 0.000 2.375 53 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 53 K C -2.515 174.042 176.600 -0.072 0.000 0.942 53 K CA -2.061 54.199 56.287 -0.045 0.000 0.806 53 K CB 1.514 34.001 32.500 -0.023 0.000 1.227 53 K HN 0.306 nan 8.250 nan 0.000 0.430 54 P HA -0.045 nan 4.420 nan 0.000 0.264 54 P C 0.717 177.984 177.300 -0.056 0.000 1.183 54 P CA 1.238 64.293 63.100 -0.076 0.000 0.763 54 P CB 0.343 32.007 31.700 -0.060 0.000 0.807 55 G N 1.636 110.401 108.800 -0.058 0.000 2.213 55 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 55 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 55 G C -0.035 174.840 174.900 -0.041 0.000 0.991 55 G CA -0.329 44.745 45.100 -0.043 0.000 0.629 55 G HN 0.498 nan 8.290 nan 0.000 0.517 56 D N 1.143 121.513 120.400 -0.049 0.000 2.414 56 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 56 D C 1.167 177.441 176.300 -0.043 0.000 1.129 56 D CA -0.084 53.893 54.000 -0.039 0.000 0.885 56 D CB 0.663 41.440 40.800 -0.037 0.000 1.198 56 D HN 0.170 nan 8.370 nan 0.000 0.437 57 I N 2.336 122.889 120.570 -0.029 0.000 2.474 57 I HA 0.087 4.256 4.170 -0.000 0.000 0.287 57 I C 0.498 176.594 176.117 -0.036 0.000 1.048 57 I CA -0.338 60.943 61.300 -0.032 0.000 1.383 57 I CB 0.339 38.328 38.000 -0.019 0.000 1.412 57 I HN 0.130 nan 8.210 nan 0.000 0.531 58 L N 6.934 128.120 121.223 -0.062 0.000 2.290 58 L HA 0.433 4.772 4.340 -0.000 0.000 0.284 58 L C 0.072 176.882 176.870 -0.101 0.000 1.078 58 L CA -0.669 54.124 54.840 -0.079 0.000 0.815 58 L CB 1.207 43.196 42.059 -0.116 0.000 1.162 58 L HN 0.416 nan 8.230 nan 0.000 0.435 59 V N 0.201 120.084 119.914 -0.053 0.000 2.815 59 V HA 0.477 4.597 4.120 -0.000 0.000 0.314 59 V C -0.512 175.565 176.094 -0.027 0.000 1.064 59 V CA -1.034 61.246 62.300 -0.033 0.000 0.952 59 V CB 1.458 33.320 31.823 0.065 0.000 1.020 59 V HN 0.461 nan 8.190 nan 0.000 0.439 60 Y N 1.828 122.163 120.300 0.059 0.000 2.597 60 Y HA 0.472 5.021 4.550 -0.001 0.000 0.336 60 Y C 1.342 177.314 175.900 0.119 0.000 1.216 60 Y CA 0.847 58.985 58.100 0.063 0.000 1.463 60 Y CB 0.456 38.938 38.460 0.035 0.000 1.303 60 Y HN 1.037 nan 8.280 nan 0.000 0.576 61 A N 3.353 126.351 122.820 0.296 0.000 2.546 61 A HA 0.224 4.543 4.320 -0.000 0.000 0.243 61 A C -0.076 177.645 177.584 0.228 0.000 1.063 61 A CA -0.065 52.173 52.037 0.335 0.000 0.757 61 A CB 0.048 19.225 19.000 0.295 0.000 0.991 61 A HN 0.782 nan 8.150 nan 0.000 0.503 62 Q N 1.434 121.341 119.800 0.178 0.000 2.389 62 Q HA 0.570 4.909 4.340 -0.000 0.000 0.277 62 Q C 0.513 176.544 176.000 0.052 0.000 1.082 62 Q CA -0.015 55.848 55.803 0.099 0.000 0.810 62 Q CB 1.819 30.607 28.738 0.082 0.000 1.374 62 Q HN 0.894 nan 8.270 nan 0.000 0.422 63 G N 0.923 109.745 108.800 0.037 0.000 2.711 63 G HA2 0.395 4.355 3.960 -0.000 0.000 0.186 63 G HA3 0.395 4.355 3.960 -0.000 0.000 0.186 63 G C 0.206 175.109 174.900 0.005 0.000 1.635 63 G CA -0.074 45.036 45.100 0.017 0.000 1.065 63 G HN 0.707 nan 8.290 nan 0.000 0.545 64 G N -2.338 106.463 108.800 0.002 0.000 2.563 64 G HA2 0.590 4.550 3.960 -0.000 0.000 0.283 64 G HA3 0.590 4.550 3.960 -0.000 0.000 0.283 64 G C 0.505 175.407 174.900 0.003 0.000 1.309 64 G CA 0.571 45.670 45.100 -0.001 0.000 1.022 64 G HN 1.951 nan 8.290 nan 0.000 0.501 65 G N -1.309 107.492 108.800 0.002 0.000 2.710 65 G HA2 0.070 4.030 3.960 -0.000 0.000 0.668 65 G HA3 0.070 4.030 3.960 -0.000 0.000 0.668 65 G C -0.263 174.642 174.900 0.008 0.000 1.320 65 G CA 0.193 45.295 45.100 0.004 0.000 0.860 65 G HN 0.888 nan 8.290 nan 0.000 0.538 66 E N 1.133 121.339 120.200 0.010 0.000 2.384 66 E HA 0.482 4.831 4.350 -0.000 0.000 0.266 66 E C -1.500 175.117 176.600 0.028 0.000 1.012 66 E CA -0.641 55.768 56.400 0.015 0.000 0.901 66 E CB 0.535 30.243 29.700 0.013 0.000 0.967 66 E HN 0.420 nan 8.360 nan 0.000 0.435 67 P HA 0.118 nan 4.420 nan 0.000 0.274 67 P C -1.220 176.125 177.300 0.075 0.000 1.237 67 P CA -0.149 62.987 63.100 0.059 0.000 0.793 67 P CB 0.518 32.248 31.700 0.051 0.000 0.977 68 K N 2.632 123.109 120.400 0.129 0.000 2.339 68 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 68 K C -2.478 174.242 176.600 0.199 0.000 0.986 68 K CA -2.378 54.013 56.287 0.172 0.000 0.866 68 K CB 0.961 33.584 32.500 0.204 0.000 1.103 68 K HN 0.265 nan 8.250 nan 0.000 0.441 69 P HA 0.065 nan 4.420 nan 0.000 0.271 69 P C -0.392 176.913 177.300 0.007 0.000 1.218 69 P CA -0.004 63.115 63.100 0.031 0.000 0.780 69 P CB 0.683 32.394 31.700 0.018 0.000 0.901 70 I N 3.287 123.745 120.570 -0.187 0.000 2.352 70 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 70 I C 1.212 177.271 176.117 -0.098 0.000 1.036 70 I CA -0.182 60.933 61.300 -0.308 0.000 1.336 70 I CB 0.265 37.934 38.000 -0.550 0.000 1.407 70 I HN 0.113 nan 8.210 nan 0.000 0.497 71 R N 4.726 125.226 120.500 -0.000 0.000 2.407 71 R HA 0.226 4.566 4.340 -0.000 0.000 0.303 71 R C 0.897 177.196 176.300 -0.002 0.000 0.981 71 R CA -0.851 55.253 56.100 0.006 0.000 0.905 71 R CB 1.599 31.919 30.300 0.033 0.000 1.099 71 R HN 0.528 nan 8.270 nan 0.000 0.459 72 L N 3.504 124.718 121.223 -0.015 0.000 2.021 72 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 72 L C 2.027 178.893 176.870 -0.007 0.000 1.074 72 L CA 2.120 56.950 54.840 -0.017 0.000 0.760 72 L CB -0.406 41.643 42.059 -0.016 0.000 0.889 72 L HN 0.781 nan 8.230 nan 0.000 0.433 73 E N -1.274 118.927 120.200 0.001 0.000 2.409 73 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 73 E C 1.539 178.143 176.600 0.007 0.000 1.024 73 E CA 1.196 57.597 56.400 0.002 0.000 0.861 73 E CB -0.379 29.323 29.700 0.003 0.000 0.788 73 E HN 0.697 nan 8.360 nan 0.000 0.521 74 E N 0.671 120.886 120.200 0.024 0.000 2.371 74 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 74 E C 0.177 176.792 176.600 0.025 0.000 1.012 74 E CA 0.114 56.539 56.400 0.042 0.000 0.860 74 E CB 0.225 29.997 29.700 0.120 0.000 0.811 74 E HN 0.285 nan 8.360 nan 0.000 0.502 75 L N 2.073 123.298 121.223 0.002 0.000 2.257 75 L HA 0.275 4.615 4.340 -0.000 0.000 0.290 75 L C 0.048 176.884 176.870 -0.057 0.000 1.044 75 L CA -0.507 54.312 54.840 -0.036 0.000 0.810 75 L CB 0.925 42.952 42.059 -0.053 0.000 1.193 75 L HN -0.119 nan 8.230 nan 0.000 0.425 76 K N 5.459 125.814 120.400 -0.074 0.000 2.297 76 K HA 0.332 4.651 4.320 -0.000 0.000 0.286 76 K C -2.355 174.182 176.600 -0.104 0.000 1.053 76 K CA -1.624 54.620 56.287 -0.071 0.000 0.940 76 K CB 1.052 33.513 32.500 -0.064 0.000 1.019 76 K HN 0.167 nan 8.250 nan 0.000 0.475 77 P HA 0.006 nan 4.420 nan 0.000 0.264 77 P C 0.267 177.522 177.300 -0.074 0.000 1.193 77 P CA 0.738 63.785 63.100 -0.088 0.000 0.763 77 P CB 0.774 32.471 31.700 -0.006 0.000 0.810 78 G N 1.927 110.634 108.800 -0.154 0.000 2.213 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 78 G C 0.140 175.010 174.900 -0.049 0.000 0.991 78 G CA -0.242 44.854 45.100 -0.007 0.000 0.629 78 G HN 0.494 nan 8.290 nan 0.000 0.517 79 D N 2.121 122.392 120.400 -0.214 0.000 2.357 79 D HA 0.499 5.139 4.640 -0.000 0.000 0.242 79 D C -1.751 174.105 176.300 -0.741 0.000 1.153 79 D CA -1.035 52.771 54.000 -0.324 0.000 0.918 79 D CB 0.665 41.309 40.800 -0.259 0.000 1.181 79 D HN 0.148 nan 8.370 nan 0.000 0.435 80 P HA 0.052 nan 4.420 nan 0.000 0.268 80 P C -0.218 176.482 177.300 -1.000 0.000 1.208 80 P CA -0.209 61.732 63.100 -1.933 0.000 0.777 80 P CB 0.147 30.947 31.700 -1.500 0.000 0.875 81 F N 1.200 120.721 119.950 -0.716 0.000 2.480 81 F HA 0.396 4.922 4.527 -0.001 0.000 0.319 81 F C 0.168 175.868 175.800 -0.167 0.000 1.230 81 F CA -1.177 56.658 58.000 -0.275 0.000 1.285 81 F CB -0.507 38.469 39.000 -0.040 0.000 1.208 81 F HN 0.191 nan 8.300 nan 0.000 0.579 82 V N 0.364 120.388 119.914 0.182 0.000 2.769 82 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 82 V C -0.499 175.751 176.094 0.259 0.000 1.058 82 V CA -1.357 61.043 62.300 0.167 0.000 0.952 82 V CB 1.433 33.363 31.823 0.179 0.000 1.019 82 V HN 0.907 nan 8.190 nan 0.000 0.445 83 L N 3.668 125.016 121.223 0.208 0.000 2.349 83 L HA 0.812 5.151 4.340 -0.000 0.000 0.275 83 L C 0.482 177.364 176.870 0.021 0.000 1.115 83 L CA 0.176 55.078 54.840 0.104 0.000 0.820 83 L CB 1.146 43.268 42.059 0.105 0.000 1.135 83 L HN 1.062 nan 8.230 nan 0.000 0.445 84 A N 3.052 125.798 122.820 -0.122 0.000 2.566 84 A HA 0.832 5.151 4.320 -0.000 0.000 0.292 84 A C -1.805 175.590 177.584 -0.316 0.000 1.112 84 A CA -0.431 51.530 52.037 -0.126 0.000 0.707 84 A CB 1.379 20.305 19.000 -0.122 0.000 1.302 84 A HN 0.517 nan 8.150 nan 0.000 0.409 85 Y N -0.113 120.194 120.300 0.011 0.000 2.605 85 Y HA 0.634 5.184 4.550 -0.001 0.000 0.343 85 Y C -2.319 173.575 175.900 -0.010 0.000 1.036 85 Y CA -2.196 55.914 58.100 0.017 0.000 1.065 85 Y CB 2.497 40.974 38.460 0.028 0.000 1.288 85 Y HN 0.477 nan 8.280 nan 0.000 0.481 86 P HA 0.271 nan 4.420 nan 0.000 0.284 86 P C -1.095 176.248 177.300 0.071 0.000 1.253 86 P CA -0.423 62.721 63.100 0.073 0.000 0.800 86 P CB 1.573 33.296 31.700 0.038 0.000 0.961 87 M N 2.453 122.072 119.600 0.032 0.000 2.321 87 M HA 0.275 4.755 4.480 -0.000 0.000 0.315 87 M C -0.339 175.964 176.300 0.005 0.000 1.052 87 M CA -0.737 54.575 55.300 0.020 0.000 0.936 87 M CB 1.444 34.055 32.600 0.019 0.000 1.639 87 M HN 0.254 nan 8.290 nan 0.000 0.433 88 D N 6.579 126.981 120.400 0.003 0.000 2.417 88 D HA 0.092 4.732 4.640 -0.000 0.000 0.250 88 D C -1.862 174.436 176.300 -0.004 0.000 1.166 88 D CA -1.153 52.846 54.000 -0.002 0.000 0.881 88 D CB 1.487 42.286 40.800 -0.002 0.000 1.164 88 D HN 0.400 nan 8.370 nan 0.000 0.467 89 P HA -0.084 nan 4.420 nan 0.000 0.221 89 P C 0.598 177.895 177.300 -0.005 0.000 1.150 89 P CA 1.250 64.346 63.100 -0.007 0.000 0.800 89 P CB 0.392 32.085 31.700 -0.011 0.000 0.787 90 K N -0.986 119.411 120.400 -0.005 0.000 2.276 90 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 90 K C 1.964 178.562 176.600 -0.003 0.000 1.052 90 K CA 1.345 57.630 56.287 -0.004 0.000 0.984 90 K CB -0.547 31.951 32.500 -0.004 0.000 0.836 90 K HN 0.161 nan 8.250 nan 0.000 0.490 91 T N -1.068 113.484 114.554 -0.003 0.000 3.067 91 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 91 T C 0.613 175.311 174.700 -0.002 0.000 1.105 91 T CA -0.033 62.065 62.100 -0.003 0.000 1.104 91 T CB 0.045 68.912 68.868 -0.003 0.000 0.925 91 T HN -0.097 nan 8.240 nan 0.000 0.498 92 K N 0.096 120.495 120.400 -0.001 0.000 3.274 92 K HA -0.110 4.210 4.320 -0.000 0.000 0.300 92 K C -0.127 176.472 176.600 -0.001 0.000 1.230 92 K CA 0.356 56.643 56.287 0.000 0.000 0.884 92 K CB -2.842 29.659 32.500 0.002 0.000 1.242 92 K HN 0.503 nan 8.250 nan 0.000 0.467 93 V N 1.994 121.906 119.914 -0.004 0.000 2.446 93 V HA 0.044 4.164 4.120 -0.000 0.000 0.276 93 V C 0.976 177.064 176.094 -0.010 0.000 1.030 93 V CA -0.407 61.888 62.300 -0.010 0.000 1.033 93 V CB 1.205 33.022 31.823 -0.010 0.000 0.993 93 V HN 0.021 nan 8.190 nan 0.000 0.477 94 V N 6.566 126.468 119.914 -0.020 0.000 2.488 94 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 94 V C 0.847 176.905 176.094 -0.061 0.000 1.046 94 V CA -0.527 61.757 62.300 -0.026 0.000 0.986 94 V CB 1.023 32.824 31.823 -0.036 0.000 0.989 94 V HN 0.841 nan 8.190 nan 0.000 0.475 95 K N 2.680 123.064 120.400 -0.026 0.000 3.226 95 K HA 0.084 4.404 4.320 -0.000 0.000 0.268 95 K C 1.266 177.817 176.600 -0.082 0.000 1.217 95 K CA 0.239 56.515 56.287 -0.019 0.000 1.242 95 K CB -0.000 32.527 32.500 0.046 0.000 1.389 95 K HN 0.816 nan 8.250 nan 0.000 0.406 96 S N -1.380 114.125 115.700 -0.325 0.000 2.603 96 S HA -0.017 4.452 4.470 -0.000 0.000 0.220 96 S C 1.814 176.209 174.600 -0.343 0.000 0.967 96 S CA 0.178 57.908 58.200 -0.783 0.000 0.920 96 S CB 0.241 62.776 63.200 -1.108 0.000 0.773 96 S HN 0.444 nan 8.310 nan 0.000 0.529 97 G N 0.810 109.518 108.800 -0.154 0.000 2.572 97 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 97 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 97 G C 0.386 175.279 174.900 -0.011 0.000 1.133 97 G CA 0.097 45.155 45.100 -0.069 0.000 0.791 97 G HN 0.545 nan 8.290 nan 0.000 0.538 98 E N 0.588 120.801 120.200 0.023 0.000 2.081 98 E HA 0.616 4.966 4.350 -0.000 0.000 0.276 98 E C 1.151 177.831 176.600 0.133 0.000 0.950 98 E CA -0.161 56.279 56.400 0.067 0.000 0.776 98 E CB 1.132 30.873 29.700 0.069 0.000 1.094 98 E HN -0.036 nan 8.360 nan 0.000 0.402 99 A N 5.372 128.260 122.820 0.114 0.000 1.978 99 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 99 A C 1.470 179.120 177.584 0.110 0.000 1.170 99 A CA 1.418 53.539 52.037 0.141 0.000 0.636 99 A CB -0.274 18.775 19.000 0.082 0.000 0.810 99 A HN 0.649 nan 8.150 nan 0.000 0.448 100 K N 0.034 120.475 120.400 0.069 0.000 2.555 100 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 100 K C 0.457 177.101 176.600 0.074 0.000 1.032 100 K CA 0.411 56.704 56.287 0.011 0.000 1.004 100 K CB -0.032 32.454 32.500 -0.025 0.000 0.804 100 K HN 0.350 nan 8.250 nan 0.000 0.496 101 N N 0.611 119.419 118.700 0.180 0.000 2.336 101 N HA -0.021 4.718 4.740 -0.000 0.000 0.189 101 N C -0.263 175.347 175.510 0.167 0.000 1.113 101 N CA 0.397 53.608 53.050 0.268 0.000 0.858 101 N CB 0.449 39.122 38.487 0.309 0.000 0.970 101 N HN 0.005 nan 8.380 nan 0.000 0.471 102 T N 1.842 116.410 114.554 0.024 0.000 2.888 102 T HA 0.282 4.632 4.350 -0.000 0.000 0.301 102 T C 0.532 175.129 174.700 -0.171 0.000 1.001 102 T CA 0.142 62.045 62.100 -0.327 0.000 1.147 102 T CB 0.757 69.497 68.868 -0.214 0.000 0.931 102 T HN -0.018 nan 8.240 nan 0.000 0.541 103 L N 3.328 124.411 121.223 -0.234 0.000 2.341 103 L HA 0.712 5.052 4.340 -0.000 0.000 0.267 103 L C -0.546 176.266 176.870 -0.097 0.000 1.009 103 L CA -1.472 53.317 54.840 -0.085 0.000 0.819 103 L CB 1.508 43.532 42.059 -0.058 0.000 1.323 103 L HN 0.502 nan 8.230 nan 0.000 0.425 104 L N 0.437 121.620 121.223 -0.068 0.000 2.346 104 L HA 0.901 5.241 4.340 -0.000 0.000 0.274 104 L C -0.765 176.113 176.870 0.014 0.000 1.007 104 L CA -0.633 54.161 54.840 -0.077 0.000 0.818 104 L CB 1.769 43.564 42.059 -0.441 0.000 1.284 104 L HN 0.213 nan 8.230 nan 0.000 0.424 105 V N 1.840 121.796 119.914 0.070 0.000 2.638 105 V HA 0.976 5.095 4.120 -0.000 0.000 0.306 105 V C 0.032 176.180 176.094 0.091 0.000 1.052 105 V CA 0.017 62.347 62.300 0.049 0.000 0.885 105 V CB 1.200 33.003 31.823 -0.034 0.000 0.999 105 V HN 1.254 nan 8.190 nan 0.000 0.424 106 A N 4.598 127.464 122.820 0.076 0.000 2.556 106 A HA 0.957 5.276 4.320 -0.000 0.000 0.294 106 A C -0.950 176.545 177.584 -0.148 0.000 1.091 106 A CA -0.865 51.147 52.037 -0.041 0.000 0.704 106 A CB 2.171 21.192 19.000 0.036 0.000 1.300 106 A HN 0.773 nan 8.150 nan 0.000 0.406 107 R N 0.396 120.664 120.500 -0.386 0.000 2.621 107 R HA 0.760 5.099 4.340 -0.000 0.000 0.292 107 R C -1.910 174.030 176.300 -0.601 0.000 0.969 107 R CA -0.350 55.572 56.100 -0.297 0.000 0.887 107 R CB 1.048 31.254 30.300 -0.157 0.000 1.180 107 R HN 0.597 nan 8.270 nan 0.000 0.450 108 F N 0.356 120.340 119.950 0.057 0.000 2.620 108 F HA 0.301 4.828 4.527 -0.000 0.000 0.320 108 F C -0.134 175.689 175.800 0.038 0.000 1.069 108 F CA -0.963 57.074 58.000 0.062 0.000 0.953 108 F CB 1.276 40.316 39.000 0.067 0.000 1.322 108 F HN 0.396 nan 8.300 nan 0.000 0.479 109 D N 2.734 123.282 120.400 0.246 0.000 2.493 109 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 109 D C -1.642 174.735 176.300 0.129 0.000 1.142 109 D CA -1.099 52.986 54.000 0.142 0.000 0.872 109 D CB 0.745 41.614 40.800 0.115 0.000 1.173 109 D HN 0.129 nan 8.370 nan 0.000 0.467 110 P HA -0.157 nan 4.420 nan 0.000 0.219 110 P C 1.131 178.455 177.300 0.040 0.000 1.146 110 P CA 0.989 64.126 63.100 0.062 0.000 0.808 110 P CB 0.202 31.925 31.700 0.039 0.000 0.779 111 E N 0.010 120.234 120.200 0.040 0.000 2.347 111 E HA -0.160 4.189 4.350 -0.000 0.000 0.196 111 E C 1.312 177.924 176.600 0.020 0.000 1.008 111 E CA 0.988 57.404 56.400 0.028 0.000 0.852 111 E CB -0.846 28.873 29.700 0.031 0.000 0.783 111 E HN 0.344 nan 8.360 nan 0.000 0.505 112 E N 0.676 120.889 120.200 0.023 0.000 2.478 112 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 112 E C 0.606 177.124 176.600 -0.137 0.000 1.045 112 E CA -0.028 56.358 56.400 -0.022 0.000 0.868 112 E CB 0.250 29.956 29.700 0.009 0.000 0.885 112 E HN 0.317 nan 8.360 nan 0.000 0.505 113 L N 1.121 122.288 121.223 -0.094 0.000 2.371 113 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 113 L C 0.542 177.353 176.870 -0.098 0.000 1.124 113 L CA -0.696 54.056 54.840 -0.148 0.000 0.816 113 L CB 0.820 42.848 42.059 -0.051 0.000 1.129 113 L HN -0.098 nan 8.230 nan 0.000 0.448 114 A N 4.235 126.988 122.820 -0.112 0.000 2.511 114 A HA 0.202 4.521 4.320 -0.000 0.000 0.242 114 A C -1.569 176.019 177.584 0.007 0.000 1.069 114 A CA -0.884 51.160 52.037 0.011 0.000 0.763 114 A CB -0.086 18.966 19.000 0.086 0.000 1.001 114 A HN 0.627 nan 8.150 nan 0.000 0.498 115 P HA -0.213 nan 4.420 nan 0.000 0.216 115 P C 1.388 178.672 177.300 -0.027 0.000 1.154 115 P CA 1.720 64.814 63.100 -0.010 0.000 0.865 115 P CB 0.289 31.989 31.700 -0.000 0.000 0.789 116 E N -0.450 119.756 120.200 0.009 0.000 2.118 116 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 116 E C 1.764 178.381 176.600 0.029 0.000 0.992 116 E CA 1.218 57.633 56.400 0.025 0.000 0.804 116 E CB -1.101 28.651 29.700 0.087 0.000 0.741 116 E HN -0.044 nan 8.360 nan 0.000 0.458 117 V N 0.670 120.620 119.914 0.061 0.000 2.358 117 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 117 V C 2.362 178.452 176.094 -0.007 0.000 1.047 117 V CA 1.646 64.002 62.300 0.092 0.000 1.035 117 V CB -0.893 30.981 31.823 0.085 0.000 0.658 117 V HN 0.457 nan 8.190 nan 0.000 0.452 118 A N -0.713 122.078 122.820 -0.049 0.000 2.024 118 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 118 A C 2.133 179.623 177.584 -0.156 0.000 1.164 118 A CA 1.375 53.371 52.037 -0.069 0.000 0.643 118 A CB -0.410 18.561 19.000 -0.048 0.000 0.806 118 A HN 0.547 nan 8.150 nan 0.000 0.451 119 Q N -0.302 119.312 119.800 -0.310 0.000 2.234 119 Q HA -0.173 4.166 4.340 -0.000 0.000 0.206 119 Q C 0.702 176.363 176.000 -0.565 0.000 0.980 119 Q CA 1.416 56.914 55.803 -0.508 0.000 0.869 119 Q CB -0.331 27.971 28.738 -0.727 0.000 0.912 119 Q HN 0.904 nan 8.270 nan 0.000 0.436 120 H N -2.056 116.993 119.070 -0.036 0.000 2.674 120 H HA 0.525 5.081 4.556 -0.000 0.000 0.274 120 H C 0.250 175.535 175.328 -0.071 0.000 1.121 120 H CA 0.178 56.191 56.048 -0.058 0.000 1.132 120 H CB 0.431 30.147 29.762 -0.076 0.000 1.606 120 H HN 0.058 nan 8.280 nan 0.000 0.558 121 A N 1.214 124.029 122.820 -0.008 0.000 2.256 121 A HA 0.801 5.120 4.320 -0.000 0.000 0.318 121 A C -0.258 177.318 177.584 -0.012 0.000 1.103 121 A CA -0.203 51.831 52.037 -0.005 0.000 0.860 121 A CB 0.807 19.813 19.000 0.009 0.000 1.182 121 A HN 0.299 nan 8.150 nan 0.000 0.501 122 A N 0.258 123.074 122.820 -0.008 0.000 2.411 122 A HA 0.617 4.937 4.320 -0.000 0.000 0.285 122 A C -0.142 177.441 177.584 -0.003 0.000 1.129 122 A CA -0.300 51.730 52.037 -0.011 0.000 0.736 122 A CB -0.082 18.906 19.000 -0.021 0.000 1.186 122 A HN 1.029 nan 8.150 nan 0.000 0.445 123 E N 1.450 121.651 120.200 0.001 0.000 2.360 123 E HA -0.297 4.053 4.350 -0.000 0.000 0.238 123 E C 1.086 177.698 176.600 0.021 0.000 1.186 123 E CA 1.253 57.657 56.400 0.007 0.000 0.719 123 E CB -1.474 28.226 29.700 -0.000 0.000 1.236 123 E HN 2.262 nan 8.360 nan 0.000 0.386 124 G N -1.530 107.292 108.800 0.037 0.000 2.179 124 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.260 124 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.260 124 G C 0.410 175.367 174.900 0.096 0.000 0.977 124 G CA 0.167 45.314 45.100 0.079 0.000 0.641 124 G HN 0.351 nan 8.290 nan 0.000 0.533 125 V N 1.693 121.634 119.914 0.045 0.000 2.530 125 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 125 V C 0.946 177.066 176.094 0.043 0.000 1.048 125 V CA -0.035 62.284 62.300 0.031 0.000 0.997 125 V CB 1.392 33.207 31.823 -0.014 0.000 0.987 125 V HN 1.100 nan 8.190 nan 0.000 0.477 126 V N 2.170 122.132 119.914 0.079 0.000 2.769 126 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 126 V C -0.181 175.891 176.094 -0.037 0.000 1.061 126 V CA -0.744 61.562 62.300 0.011 0.000 0.931 126 V CB 1.712 33.594 31.823 0.099 0.000 1.010 126 V HN 1.097 nan 8.190 nan 0.000 0.433 127 A N 2.908 125.602 122.820 -0.210 0.000 2.435 127 A HA 0.964 5.284 4.320 -0.000 0.000 0.304 127 A C -1.613 175.749 177.584 -0.369 0.000 1.064 127 A CA -0.652 51.287 52.037 -0.163 0.000 0.727 127 A CB 1.591 20.516 19.000 -0.125 0.000 1.284 127 A HN 1.011 nan 8.150 nan 0.000 0.415 128 Y N -0.008 120.291 120.300 -0.001 0.000 2.581 128 Y HA 0.572 5.121 4.550 -0.000 0.000 0.345 128 Y C 0.826 176.745 175.900 0.031 0.000 1.036 128 Y CA -0.488 57.618 58.100 0.011 0.000 1.042 128 Y CB 2.103 40.512 38.460 -0.085 0.000 1.289 128 Y HN 0.701 nan 8.280 nan 0.000 0.471 129 S N 0.756 116.603 115.700 0.245 0.000 2.552 129 S HA 0.283 4.752 4.470 -0.000 0.000 0.289 129 S C 0.749 175.285 174.600 -0.107 0.000 1.304 129 S CA 0.285 58.495 58.200 0.017 0.000 1.063 129 S CB 0.388 63.408 63.200 -0.300 0.000 0.848 129 S HN 0.825 nan 8.310 nan 0.000 0.499 130 A N 4.719 127.465 122.820 -0.123 0.000 2.379 130 A HA 0.391 4.711 4.320 -0.000 0.000 0.236 130 A C 0.154 177.659 177.584 -0.131 0.000 1.272 130 A CA -0.296 51.645 52.037 -0.161 0.000 0.886 130 A CB 0.122 19.044 19.000 -0.131 0.000 0.962 130 A HN 0.653 nan 8.150 nan 0.000 0.504 131 V N 0.739 120.570 119.914 -0.138 0.000 2.368 131 V HA 0.095 4.215 4.120 -0.000 0.000 0.266 131 V C 0.657 176.702 176.094 -0.082 0.000 1.045 131 V CA -1.077 61.170 62.300 -0.089 0.000 0.899 131 V CB 0.291 32.057 31.823 -0.094 0.000 1.006 131 V HN 0.461 nan 8.190 nan 0.000 0.470 132 C N 5.455 124.756 119.300 0.001 0.000 2.611 132 C HA 0.095 4.555 4.460 -0.000 0.000 0.416 132 C C 2.211 177.266 174.990 0.109 0.000 1.366 132 C CA 0.668 59.752 59.018 0.110 0.000 1.761 132 C CB 0.182 28.050 27.740 0.213 0.000 2.619 132 C HN 1.079 nan 8.230 nan 0.000 0.606 133 T N 1.773 116.428 114.554 0.168 0.000 3.160 133 T HA -0.070 4.280 4.350 -0.000 0.000 0.257 133 T C 1.472 176.264 174.700 0.152 0.000 1.147 133 T CA 1.472 63.643 62.100 0.118 0.000 1.064 133 T CB -0.494 68.446 68.868 0.120 0.000 0.949 133 T HN 0.941 nan 8.240 nan 0.000 0.526 134 H N 1.156 120.278 119.070 0.087 0.000 2.281 134 H HA 0.241 4.796 4.556 -0.000 0.000 0.310 134 H C 0.981 176.329 175.328 0.033 0.000 1.052 134 H CA 0.935 57.010 56.048 0.044 0.000 1.331 134 H CB 0.007 29.800 29.762 0.052 0.000 1.419 134 H HN 0.327 nan 8.280 nan 0.000 0.518 135 L N 0.011 121.100 121.223 -0.222 0.000 3.358 135 L HA 0.246 4.586 4.340 -0.000 0.000 0.301 135 L C 0.889 177.734 176.870 -0.042 0.000 1.276 135 L CA 0.439 55.136 54.840 -0.238 0.000 1.028 135 L CB 1.583 43.399 42.059 -0.405 0.000 1.421 135 L HN 0.778 nan 8.230 nan 0.000 0.604 136 G N -0.448 108.361 108.800 0.016 0.000 2.176 136 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 136 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 136 G C 0.444 175.367 174.900 0.039 0.000 0.979 136 G CA 0.036 45.147 45.100 0.018 0.000 0.641 136 G HN 0.344 nan 8.290 nan 0.000 0.530 137 c N 1.608 120.250 118.600 0.070 0.000 2.703 137 c HA 0.433 5.003 4.570 -0.000 0.000 0.411 137 c C 1.366 175.494 174.090 0.063 0.000 1.290 137 c CA -0.688 55.681 56.329 0.067 0.000 2.054 137 c CB -0.191 42.365 42.510 0.076 0.000 2.732 137 c HN 0.407 nan 8.230 nan 0.000 0.650 138 I N 3.065 123.670 120.570 0.058 0.000 2.471 138 I HA 0.076 4.245 4.170 -0.000 0.000 0.286 138 I C 0.367 176.532 176.117 0.079 0.000 1.079 138 I CA 0.160 61.491 61.300 0.053 0.000 1.398 138 I CB 0.328 38.365 38.000 0.062 0.000 1.403 138 I HN 0.330 nan 8.210 nan 0.000 0.530 139 V N 6.950 126.898 119.914 0.057 0.000 2.287 139 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 139 V C 1.334 177.532 176.094 0.172 0.000 1.165 139 V CA 0.134 62.492 62.300 0.097 0.000 1.088 139 V CB -0.302 31.523 31.823 0.003 0.000 1.242 139 V HN 0.956 nan 8.190 nan 0.000 0.497 140 S N 2.436 118.285 115.700 0.248 0.000 2.524 140 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 140 S C 0.508 175.357 174.600 0.415 0.000 0.986 140 S CA -0.368 58.036 58.200 0.340 0.000 0.911 140 S CB 0.175 63.489 63.200 0.191 0.000 0.805 140 S HN 0.694 nan 8.310 nan 0.000 0.501 141 Q N 0.422 120.471 119.800 0.415 0.000 2.257 141 Q HA 0.388 4.727 4.340 -0.000 0.000 0.262 141 Q C -1.382 174.908 176.000 0.484 0.000 0.997 141 Q CA -0.783 55.209 55.803 0.315 0.000 0.873 141 Q CB 1.605 30.461 28.738 0.198 0.000 1.312 141 Q HN 0.624 nan 8.270 nan 0.000 0.450 142 W N 2.625 123.953 121.300 0.047 0.000 2.496 142 W HA 0.501 5.161 4.660 0.000 0.000 0.327 142 W C -1.519 175.056 176.519 0.093 0.000 1.086 142 W CA -0.781 56.609 57.345 0.075 0.000 1.222 142 W CB 1.183 30.552 29.460 -0.151 0.000 1.304 142 W HN 0.337 nan 8.180 nan 0.000 0.547 143 V N 7.322 127.002 119.914 -0.389 0.000 2.293 143 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 143 V C 1.028 176.579 176.094 -0.905 0.000 1.021 143 V CA 0.008 62.035 62.300 -0.455 0.000 0.815 143 V CB 0.249 31.925 31.823 -0.246 0.000 1.025 143 V HN 0.823 nan 8.190 nan 0.000 0.448 144 A N 4.097 126.509 122.820 -0.681 0.000 1.877 144 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 144 A C 1.747 179.157 177.584 -0.291 0.000 1.186 144 A CA 2.064 53.802 52.037 -0.499 0.000 0.620 144 A CB -0.266 18.716 19.000 -0.031 0.000 0.822 144 A HN 0.895 nan 8.150 nan 0.000 0.443 145 D N -1.103 119.181 120.400 -0.194 0.000 2.340 145 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 145 D C 1.019 177.255 176.300 -0.106 0.000 1.039 145 D CA 0.549 54.493 54.000 -0.093 0.000 0.866 145 D CB -0.148 40.620 40.800 -0.053 0.000 0.913 145 D HN 0.508 nan 8.370 nan 0.000 0.523 146 E N 0.362 120.450 120.200 -0.187 0.000 2.526 146 E HA 0.024 4.373 4.350 -0.000 0.000 0.208 146 E C -0.247 176.254 176.600 -0.165 0.000 0.997 146 E CA -0.138 56.177 56.400 -0.141 0.000 0.961 146 E CB 0.417 30.038 29.700 -0.131 0.000 1.030 146 E HN 0.362 nan 8.360 nan 0.000 0.483 147 E N 0.463 120.459 120.200 -0.339 0.000 2.269 147 E HA -0.212 4.137 4.350 -0.000 0.000 0.223 147 E C -0.453 176.052 176.600 -0.158 0.000 1.244 147 E CA 0.394 56.601 56.400 -0.322 0.000 0.713 147 E CB -1.141 28.712 29.700 0.254 0.000 1.178 147 E HN 0.252 nan 8.360 nan 0.000 0.370 148 A N 0.178 122.791 122.820 -0.346 0.000 2.423 148 A HA 0.867 5.187 4.320 -0.000 0.000 0.304 148 A C -0.459 177.215 177.584 0.150 0.000 1.104 148 A CA -0.001 52.017 52.037 -0.032 0.000 0.757 148 A CB 1.780 20.746 19.000 -0.057 0.000 1.313 148 A HN 0.396 nan 8.150 nan 0.000 0.423 149 A N 0.461 123.431 122.820 0.251 0.000 2.292 149 A HA 0.635 4.955 4.320 -0.000 0.000 0.319 149 A C -0.797 176.959 177.584 0.287 0.000 1.206 149 A CA -0.345 51.902 52.037 0.350 0.000 0.835 149 A CB 0.433 19.434 19.000 0.001 0.000 1.164 149 A HN 1.639 nan 8.150 nan 0.000 0.505 150 L N 3.247 124.649 121.223 0.299 0.000 2.341 150 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 150 L C -0.483 176.511 176.870 0.206 0.000 1.005 150 L CA -0.443 54.514 54.840 0.194 0.000 0.818 150 L CB 1.411 43.550 42.059 0.134 0.000 1.259 150 L HN 0.721 nan 8.230 nan 0.000 0.418 151 C N 7.962 127.366 119.300 0.174 0.000 2.303 151 C HA 0.544 5.004 4.460 -0.000 0.000 0.341 151 C C -1.062 173.983 174.990 0.091 0.000 1.244 151 C CA -1.368 57.745 59.018 0.158 0.000 1.765 151 C CB 0.463 28.324 27.740 0.202 0.000 2.379 151 C HN 0.835 nan 8.230 nan 0.000 0.530 152 P HA 0.034 nan 4.420 nan 0.000 0.241 152 P C 1.359 178.630 177.300 -0.049 0.000 1.191 152 P CA 0.842 63.955 63.100 0.022 0.000 0.771 152 P CB -0.059 31.659 31.700 0.031 0.000 0.929 153 c N -0.629 117.919 118.600 -0.086 0.000 2.508 153 c HA -0.042 4.528 4.570 -0.000 0.000 0.280 153 c C 1.830 175.563 174.090 -0.594 0.000 1.262 153 c CA 1.122 57.245 56.329 -0.343 0.000 1.706 153 c CB -1.874 40.455 42.510 -0.302 0.000 2.078 153 c HN 0.390 nan 8.230 nan 0.000 0.480 154 H N -1.526 117.596 119.070 0.087 0.000 2.885 154 H HA 0.381 4.937 4.556 -0.000 0.000 0.254 154 H C 1.225 176.540 175.328 -0.023 0.000 1.185 154 H CA 0.588 56.659 56.048 0.039 0.000 1.029 154 H CB -0.129 29.660 29.762 0.044 0.000 1.743 154 H HN 0.419 nan 8.280 nan 0.000 0.632 155 G N 0.760 109.588 108.800 0.048 0.000 2.136 155 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.242 155 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.242 155 G C 0.764 175.640 174.900 -0.041 0.000 0.989 155 G CA -0.076 45.027 45.100 0.005 0.000 0.682 155 G HN 0.757 nan 8.290 nan 0.000 0.522 156 G N -0.943 107.829 108.800 -0.046 0.000 2.353 156 G HA2 0.535 4.495 3.960 -0.000 0.000 0.239 156 G HA3 0.535 4.495 3.960 -0.000 0.000 0.239 156 G C -0.094 174.670 174.900 -0.227 0.000 1.295 156 G CA 0.587 45.572 45.100 -0.192 0.000 0.884 156 G HN 1.130 nan 8.290 nan 0.000 0.537 157 V N 3.026 122.716 119.914 -0.374 0.000 2.638 157 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 157 V C -1.196 174.682 176.094 -0.359 0.000 1.052 157 V CA -0.771 61.392 62.300 -0.229 0.000 0.885 157 V CB 1.615 33.365 31.823 -0.122 0.000 0.999 157 V HN 0.691 nan 8.190 nan 0.000 0.424 158 Y N 1.607 121.869 120.300 -0.064 0.000 2.350 158 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 158 Y C 0.113 175.948 175.900 -0.109 0.000 0.961 158 Y CA -0.879 57.156 58.100 -0.108 0.000 1.100 158 Y CB 1.615 39.972 38.460 -0.171 0.000 1.179 158 Y HN 0.574 nan 8.280 nan 0.000 0.454 159 D N 4.202 124.630 120.400 0.047 0.000 2.422 159 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 159 D C 0.729 177.026 176.300 -0.005 0.000 1.190 159 D CA 0.292 54.314 54.000 0.037 0.000 0.905 159 D CB 0.641 41.486 40.800 0.075 0.000 1.034 159 D HN 0.680 nan 8.370 nan 0.000 0.507 160 L N 3.017 124.228 121.223 -0.020 0.000 2.083 160 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 160 L C 2.332 179.161 176.870 -0.068 0.000 1.083 160 L CA 0.844 55.669 54.840 -0.025 0.000 0.752 160 L CB -0.148 42.082 42.059 0.284 0.000 0.899 160 L HN 0.273 nan 8.230 nan 0.000 0.433 161 R N -0.775 119.476 120.500 -0.415 0.000 2.189 161 R HA -0.068 4.272 4.340 -0.000 0.000 0.218 161 R C 0.347 176.311 176.300 -0.560 0.000 1.074 161 R CA 0.744 56.425 56.100 -0.697 0.000 0.991 161 R CB -0.123 29.561 30.300 -1.026 0.000 0.883 161 R HN 0.482 nan 8.270 nan 0.000 0.457 162 H N -1.047 117.988 119.070 -0.057 0.000 2.474 162 H HA 0.286 4.842 4.556 -0.000 0.000 0.250 162 H C 0.457 175.809 175.328 0.039 0.000 1.307 162 H CA 0.149 56.193 56.048 -0.007 0.000 1.058 162 H CB 0.922 30.666 29.762 -0.029 0.000 1.693 162 H HN 0.298 nan 8.280 nan 0.000 0.552 163 G N 0.896 109.800 108.800 0.173 0.000 2.176 163 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 163 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 163 G C 0.871 175.849 174.900 0.130 0.000 1.024 163 G CA 0.152 45.400 45.100 0.247 0.000 0.755 163 G HN 1.189 nan 8.290 nan 0.000 0.507 164 A N -1.966 120.798 122.820 -0.094 0.000 2.832 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.280 164 A C 0.886 178.513 177.584 0.072 0.000 1.464 164 A CA 2.448 54.374 52.037 -0.184 0.000 0.804 164 A CB -1.795 16.854 19.000 -0.585 0.000 1.020 164 A HN 1.612 nan 8.150 nan 0.000 0.563 165 Q N -0.716 119.123 119.800 0.065 0.000 2.304 165 Q HA 0.280 4.620 4.340 -0.000 0.000 0.301 165 Q C 0.372 176.373 176.000 0.003 0.000 1.063 165 Q CA 0.663 56.495 55.803 0.049 0.000 0.947 165 Q CB 0.598 29.353 28.738 0.028 0.000 1.201 165 Q HN 0.536 nan 8.270 nan 0.000 0.389 166 V N 5.774 125.662 119.914 -0.043 0.000 2.439 166 V HA -0.014 4.105 4.120 -0.000 0.000 0.271 166 V C 0.954 176.959 176.094 -0.149 0.000 1.040 166 V CA 0.486 62.674 62.300 -0.187 0.000 1.002 166 V CB -0.237 31.469 31.823 -0.195 0.000 1.000 166 V HN 0.739 nan 8.190 nan 0.000 0.477 167 I N 1.920 122.390 120.570 -0.167 0.000 4.082 167 I HA 0.777 4.946 4.170 -0.000 0.000 0.337 167 I C 0.582 176.624 176.117 -0.125 0.000 1.352 167 I CA 0.029 61.258 61.300 -0.120 0.000 1.097 167 I CB 0.458 38.403 38.000 -0.092 0.000 1.048 167 I HN 0.520 nan 8.210 nan 0.000 0.393 168 A N 0.647 123.368 122.820 -0.165 0.000 2.605 168 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 168 A C 0.013 177.490 177.584 -0.179 0.000 1.062 168 A CA -0.122 51.830 52.037 -0.141 0.000 0.682 168 A CB 0.533 19.467 19.000 -0.111 0.000 1.278 168 A HN 1.023 nan 8.150 nan 0.000 0.410 169 G N 0.707 109.419 108.800 -0.146 0.000 2.760 169 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.246 169 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.246 169 G C -1.643 173.132 174.900 -0.208 0.000 1.359 169 G CA 0.050 45.054 45.100 -0.161 0.000 0.861 169 G HN 1.065 nan 8.290 nan 0.000 0.541 170 P HA 0.194 nan 4.420 nan 0.000 0.249 170 P C -2.072 175.064 177.300 -0.273 0.000 1.229 170 P CA -0.073 62.805 63.100 -0.369 0.000 0.788 170 P CB -0.428 30.809 31.700 -0.771 0.000 1.072 171 P HA -0.004 nan 4.420 nan 0.000 0.260 171 P C -1.589 175.702 177.300 -0.015 0.000 1.172 171 P CA -0.418 62.668 63.100 -0.023 0.000 0.760 171 P CB -0.291 31.347 31.700 -0.104 0.000 0.773 172 P HA -0.029 nan 4.420 nan 0.000 0.236 172 P C -0.026 177.294 177.300 0.033 0.000 1.177 172 P CA 1.019 64.134 63.100 0.025 0.000 0.773 172 P CB 0.560 32.285 31.700 0.041 0.000 0.878 173 R N -2.050 118.490 120.500 0.067 0.000 2.712 173 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 173 R C -3.492 172.902 176.300 0.156 0.000 1.032 173 R CA -2.094 54.053 56.100 0.078 0.000 0.874 173 R CB -0.163 30.171 30.300 0.057 0.000 1.256 173 R HN -0.335 nan 8.270 nan 0.000 0.468 174 P HA -0.017 nan 4.420 nan 0.000 0.269 174 P C -0.068 177.285 177.300 0.089 0.000 1.209 174 P CA -0.476 62.743 63.100 0.200 0.000 0.776 174 P CB 0.542 32.316 31.700 0.124 0.000 0.876 175 V N 1.449 121.285 119.914 -0.131 0.000 2.694 175 V HA 0.169 4.288 4.120 -0.000 0.000 0.306 175 V C -2.000 174.095 176.094 0.003 0.000 1.054 175 V CA -1.447 60.721 62.300 -0.219 0.000 1.161 175 V CB -0.705 30.816 31.823 -0.502 0.000 0.916 175 V HN 0.470 nan 8.190 nan 0.000 0.490 176 P HA 0.162 nan 4.420 nan 0.000 0.271 176 P C -0.571 176.890 177.300 0.269 0.000 1.216 176 P CA -0.205 62.969 63.100 0.124 0.000 0.776 176 P CB 0.771 32.498 31.700 0.046 0.000 0.881 177 Q N 1.319 121.232 119.800 0.189 0.000 2.373 177 Q HA 0.281 4.621 4.340 -0.000 0.000 0.255 177 Q C -0.931 175.041 176.000 -0.046 0.000 0.980 177 Q CA -0.507 55.233 55.803 -0.104 0.000 0.882 177 Q CB 0.463 29.060 28.738 -0.236 0.000 1.249 177 Q HN 0.330 nan 8.270 nan 0.000 0.438 178 L N 6.328 127.453 121.223 -0.163 0.000 2.298 178 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 178 L C -2.479 174.261 176.870 -0.217 0.000 1.013 178 L CA -2.061 52.642 54.840 -0.229 0.000 0.824 178 L CB 1.462 43.333 42.059 -0.314 0.000 1.221 178 L HN 0.532 nan 8.230 nan 0.000 0.418 179 P HA 0.151 nan 4.420 nan 0.000 0.266 179 P C -1.224 176.016 177.300 -0.100 0.000 1.195 179 P CA -0.001 63.048 63.100 -0.084 0.000 0.768 179 P CB 0.781 32.449 31.700 -0.052 0.000 0.838 180 V N 1.022 120.897 119.914 -0.065 0.000 3.040 180 V HA 0.877 4.997 4.120 -0.000 0.000 0.312 180 V C -0.475 175.592 176.094 -0.046 0.000 1.115 180 V CA -1.079 61.179 62.300 -0.071 0.000 0.998 180 V CB 2.431 34.207 31.823 -0.079 0.000 1.042 180 V HN 0.669 nan 8.190 nan 0.000 0.433 181 R N 0.898 121.369 120.500 -0.047 0.000 2.817 181 R HA 0.902 5.242 4.340 -0.000 0.000 0.268 181 R C -2.041 174.237 176.300 -0.037 0.000 1.027 181 R CA -0.856 55.222 56.100 -0.035 0.000 0.928 181 R CB 2.156 32.438 30.300 -0.031 0.000 1.228 181 R HN 0.544 nan 8.270 nan 0.000 0.469 182 V N 0.753 120.650 119.914 -0.029 0.000 2.417 182 V HA 0.417 4.536 4.120 -0.000 0.000 0.291 182 V C -0.476 175.604 176.094 -0.023 0.000 1.024 182 V CA -0.534 61.750 62.300 -0.027 0.000 0.861 182 V CB 1.294 33.104 31.823 -0.022 0.000 0.985 182 V HN 0.853 nan 8.190 nan 0.000 0.436 183 E N 3.641 123.827 120.200 -0.023 0.000 2.241 183 E HA 0.400 4.749 4.350 -0.000 0.000 0.263 183 E C -0.817 175.774 176.600 -0.015 0.000 0.882 183 E CA -0.614 55.775 56.400 -0.018 0.000 0.769 183 E CB 1.186 30.875 29.700 -0.019 0.000 1.185 183 E HN 0.876 nan 8.360 nan 0.000 0.415 184 D N 3.440 123.833 120.400 -0.011 0.000 2.692 184 D HA -0.238 4.402 4.640 -0.000 0.000 0.233 184 D C 0.824 177.119 176.300 -0.008 0.000 1.172 184 D CA 1.365 55.360 54.000 -0.008 0.000 0.636 184 D CB -1.854 38.942 40.800 -0.006 0.000 1.028 184 D HN 0.985 nan 8.370 nan 0.000 0.419 185 G N -2.828 105.966 108.800 -0.009 0.000 2.179 185 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 185 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 185 G C 0.274 175.167 174.900 -0.012 0.000 0.977 185 G CA 0.213 45.308 45.100 -0.009 0.000 0.641 185 G HN 0.932 nan 8.290 nan 0.000 0.533 186 V N 2.274 122.178 119.914 -0.018 0.000 2.483 186 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 186 V C 0.768 176.838 176.094 -0.040 0.000 1.035 186 V CA -1.175 61.110 62.300 -0.026 0.000 0.896 186 V CB 1.832 33.643 31.823 -0.020 0.000 0.986 186 V HN 0.210 nan 8.190 nan 0.000 0.447 187 L N 4.821 126.009 121.223 -0.059 0.000 2.367 187 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 187 L C -0.175 176.653 176.870 -0.069 0.000 1.129 187 L CA 0.453 55.251 54.840 -0.069 0.000 0.839 187 L CB 1.288 43.291 42.059 -0.094 0.000 1.133 187 L HN 0.406 nan 8.230 nan 0.000 0.453 188 V N 2.541 122.417 119.914 -0.065 0.000 2.789 188 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 188 V C 0.306 176.352 176.094 -0.081 0.000 1.073 188 V CA -1.175 61.086 62.300 -0.064 0.000 0.921 188 V CB 1.917 33.711 31.823 -0.049 0.000 1.009 188 V HN 0.893 nan 8.190 nan 0.000 0.426 189 A N 2.840 125.603 122.820 -0.096 0.000 2.524 189 A HA 0.568 4.888 4.320 -0.000 0.000 0.250 189 A C 1.080 178.602 177.584 -0.102 0.000 1.078 189 A CA 0.571 52.532 52.037 -0.128 0.000 0.761 189 A CB 0.425 19.328 19.000 -0.163 0.000 1.012 189 A HN 1.492 nan 8.150 nan 0.000 0.500 190 A N 2.394 125.153 122.820 -0.100 0.000 2.348 190 A HA 0.577 4.896 4.320 -0.000 0.000 0.224 190 A C 1.001 178.544 177.584 -0.069 0.000 1.227 190 A CA 0.931 52.927 52.037 -0.069 0.000 0.885 190 A CB -0.181 18.791 19.000 -0.046 0.000 0.933 190 A HN 1.967 nan 8.150 nan 0.000 0.506 191 G N -1.054 107.683 108.800 -0.105 0.000 2.489 191 G HA2 0.454 4.414 3.960 -0.000 0.000 0.305 191 G HA3 0.454 4.414 3.960 -0.000 0.000 0.305 191 G C -1.538 173.270 174.900 -0.155 0.000 1.311 191 G CA -0.698 44.343 45.100 -0.098 0.000 0.813 191 G HN -0.023 nan 8.290 nan 0.000 0.480 192 E N -0.246 119.883 120.200 -0.118 0.000 2.392 192 E HA 0.329 4.678 4.350 -0.000 0.000 0.256 192 E C -0.226 176.291 176.600 -0.139 0.000 1.145 192 E CA -0.278 56.050 56.400 -0.120 0.000 0.929 192 E CB 0.546 30.232 29.700 -0.024 0.000 0.998 192 E HN 0.250 nan 8.360 nan 0.000 0.442 193 F N 0.620 120.535 119.950 -0.058 0.000 2.628 193 F HA -0.111 4.416 4.527 -0.000 0.000 0.362 193 F C 1.839 177.591 175.800 -0.081 0.000 1.148 193 F CA 0.338 58.296 58.000 -0.070 0.000 1.352 193 F CB 0.067 39.039 39.000 -0.047 0.000 1.081 193 F HN 0.303 nan 8.300 nan 0.000 0.605 194 L N 1.948 123.228 121.223 0.095 0.000 2.610 194 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 194 L C 1.049 177.934 176.870 0.026 0.000 1.149 194 L CA 0.525 55.356 54.840 -0.014 0.000 0.872 194 L CB -0.971 41.011 42.059 -0.128 0.000 0.992 194 L HN 0.793 nan 8.230 nan 0.000 0.447 195 G N -1.316 107.522 108.800 0.063 0.000 2.550 195 G HA2 0.407 4.367 3.960 -0.000 0.000 0.293 195 G HA3 0.407 4.367 3.960 -0.000 0.000 0.293 195 G C -3.024 171.879 174.900 0.006 0.000 1.402 195 G CA -0.761 44.357 45.100 0.030 0.000 0.784 195 G HN -0.320 nan 8.290 nan 0.000 0.482 196 P HA 0.348 nan 4.420 nan 0.000 0.267 196 P C -0.197 177.025 177.300 -0.130 0.000 1.200 196 P CA -0.299 62.767 63.100 -0.056 0.000 0.772 196 P CB 1.059 32.740 31.700 -0.033 0.000 0.855 197 V N 2.632 122.423 119.914 -0.206 0.000 2.539 197 V HA 0.587 4.707 4.120 -0.000 0.000 0.292 197 V C 1.042 177.036 176.094 -0.167 0.000 1.045 197 V CA 0.941 63.063 62.300 -0.296 0.000 0.945 197 V CB 0.334 31.872 31.823 -0.475 0.000 0.993 197 V HN 1.059 nan 8.190 nan 0.000 0.464 198 G N 4.050 112.766 108.800 -0.141 0.000 2.562 198 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.250 198 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.250 198 G C -0.250 174.625 174.900 -0.041 0.000 1.269 198 G CA -0.332 44.720 45.100 -0.080 0.000 0.919 198 G HN 1.042 nan 8.290 nan 0.000 0.574 199 V N 2.666 122.561 119.914 -0.031 0.000 2.508 199 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 199 V C 0.465 176.545 176.094 -0.022 0.000 1.041 199 V CA 0.265 62.551 62.300 -0.022 0.000 1.016 199 V CB 1.138 32.941 31.823 -0.033 0.000 0.984 199 V HN 0.700 nan 8.190 nan 0.000 0.478 200 Q N 2.326 122.119 119.800 -0.013 0.000 2.552 200 Q HA 0.710 5.050 4.340 -0.000 0.000 0.289 200 Q C 0.228 176.225 176.000 -0.007 0.000 1.097 200 Q CA -0.663 55.133 55.803 -0.011 0.000 0.812 200 Q CB 2.160 30.893 28.738 -0.009 0.000 1.460 200 Q HN 0.771 nan 8.270 nan 0.000 0.452 201 A N 0.000 122.817 122.820 -0.006 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 201 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486