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 2vr9_1_C DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTXXX DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDDLKX DATA SEQUENCE XXXXXXSRVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV DATA SEQUENCE QV 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 175.844 176.000 -0.260 0.000 1.003 52 Q CA 0.000 55.678 55.803 -0.208 0.000 1.022 52 Q CB 0.000 28.587 28.738 -0.253 0.000 1.108 53 Y N 2.080 122.382 120.300 0.003 0.000 2.361 53 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 53 Y C -1.211 174.691 175.900 0.003 0.000 1.044 53 Y CA -0.985 57.117 58.100 0.003 0.000 1.085 53 Y CB 2.020 40.482 38.460 0.003 0.000 1.194 53 Y HN 0.137 nan 8.280 nan 0.000 0.438 54 Q N 1.790 121.703 119.800 0.188 0.000 2.340 54 Q HA 0.614 4.954 4.340 0.000 0.000 0.268 54 Q C -1.099 174.931 176.000 0.049 0.000 1.031 54 Q CA -1.009 54.848 55.803 0.091 0.000 0.804 54 Q CB 2.421 31.200 28.738 0.068 0.000 1.286 54 Q HN 0.428 nan 8.270 nan 0.000 0.448 55 S N 2.599 118.314 115.700 0.024 0.000 2.584 55 S HA 0.407 4.877 4.470 0.000 0.000 0.273 55 S C -2.208 172.395 174.600 0.004 0.000 1.311 55 S CA -1.224 56.976 58.200 0.001 0.000 1.034 55 S CB 0.387 63.584 63.200 -0.006 0.000 0.939 55 S HN 0.533 nan 8.310 nan 0.000 0.513 56 P HA 0.035 nan 4.420 nan 0.000 0.263 56 P C -0.904 176.393 177.300 -0.005 0.000 1.168 56 P CA 0.496 63.593 63.100 -0.005 0.000 0.759 56 P CB 0.255 31.949 31.700 -0.011 0.000 0.782 57 R N 3.628 124.123 120.500 -0.009 0.000 2.515 57 R HA 0.338 4.678 4.340 0.000 0.000 0.291 57 R C -0.804 175.476 176.300 -0.034 0.000 1.046 57 R CA -0.691 55.403 56.100 -0.009 0.000 0.914 57 R CB 0.972 31.275 30.300 0.004 0.000 1.191 57 R HN 0.321 nan 8.270 nan 0.000 0.435 58 I N 7.279 127.810 120.570 -0.065 0.000 2.421 58 I HA 0.026 4.196 4.170 0.000 0.000 0.291 58 I C 1.441 177.480 176.117 -0.130 0.000 1.089 58 I CA 0.348 61.550 61.300 -0.163 0.000 1.354 58 I CB 0.656 38.432 38.000 -0.374 0.000 1.413 58 I HN 0.780 nan 8.210 nan 0.000 0.513 59 I N 4.103 124.621 120.570 -0.086 0.000 2.876 59 I HA 0.032 4.202 4.170 0.000 0.000 0.264 59 I C 0.872 176.981 176.117 -0.014 0.000 1.204 59 I CA 0.691 61.975 61.300 -0.027 0.000 1.485 59 I CB 0.124 38.123 38.000 -0.003 0.000 1.103 59 I HN 0.616 nan 8.210 nan 0.000 0.446 60 E N 0.636 120.797 120.200 -0.065 0.000 2.349 60 E HA 0.204 4.554 4.350 0.000 0.000 0.290 60 E C -0.961 175.617 176.600 -0.037 0.000 0.901 60 E CA -0.461 55.943 56.400 0.006 0.000 0.800 60 E CB 1.175 30.904 29.700 0.049 0.000 1.303 60 E HN 0.169 nan 8.360 nan 0.000 0.397 61 H N 3.520 122.639 119.070 0.082 0.000 2.562 61 H HA 0.280 4.836 4.556 0.000 0.000 0.352 61 H C -1.977 173.439 175.328 0.146 0.000 1.125 61 H CA -1.411 54.701 56.048 0.106 0.000 1.379 61 H CB 1.196 31.010 29.762 0.087 0.000 1.464 61 H HN 0.329 nan 8.280 nan 0.000 0.563 62 P HA 0.019 nan 4.420 nan 0.000 0.275 62 P C -0.197 177.255 177.300 0.254 0.000 1.227 62 P CA -0.324 62.965 63.100 0.315 0.000 0.781 62 P CB 0.896 32.883 31.700 0.479 0.000 0.906 63 T N -0.973 113.689 114.554 0.180 0.000 2.925 63 T HA 0.276 4.626 4.350 0.000 0.000 0.285 63 T C 0.019 174.785 174.700 0.110 0.000 1.021 63 T CA -0.897 61.283 62.100 0.134 0.000 1.042 63 T CB 0.667 69.592 68.868 0.096 0.000 1.037 63 T HN 0.225 nan 8.240 nan 0.000 0.481 64 D N 1.029 121.487 120.400 0.096 0.000 2.548 64 D HA 0.268 4.909 4.640 0.000 0.000 0.231 64 D C -0.383 175.940 176.300 0.039 0.000 1.142 64 D CA 0.307 54.352 54.000 0.075 0.000 0.866 64 D CB 0.653 41.489 40.800 0.060 0.000 1.190 64 D HN 0.498 nan 8.370 nan 0.000 0.469 65 L N 1.916 123.148 121.223 0.014 0.000 2.482 65 L HA 0.335 4.675 4.340 0.000 0.000 0.263 65 L C -1.416 175.424 176.870 -0.050 0.000 0.957 65 L CA -0.654 54.171 54.840 -0.025 0.000 0.836 65 L CB 2.243 44.270 42.059 -0.055 0.000 1.324 65 L HN 0.120 nan 8.230 nan 0.000 0.406 66 V N 4.937 124.821 119.914 -0.050 0.000 2.513 66 V HA 0.814 4.934 4.120 0.000 0.000 0.299 66 V C -0.604 175.444 176.094 -0.077 0.000 1.035 66 V CA -0.567 61.697 62.300 -0.059 0.000 0.889 66 V CB 1.838 33.637 31.823 -0.040 0.000 0.988 66 V HN 0.569 nan 8.190 nan 0.000 0.440 67 V N 3.745 123.601 119.914 -0.097 0.000 2.971 67 V HA 0.436 4.556 4.120 0.000 0.000 0.309 67 V C -0.383 175.658 176.094 -0.089 0.000 1.130 67 V CA -1.355 60.883 62.300 -0.104 0.000 0.964 67 V CB 2.422 34.150 31.823 -0.158 0.000 1.029 67 V HN 0.821 nan 8.190 nan 0.000 0.427 68 K N 2.281 122.638 120.400 -0.071 0.000 2.379 68 K HA 0.244 4.564 4.320 0.000 0.000 0.284 68 K C 0.032 176.594 176.600 -0.064 0.000 1.044 68 K CA -0.378 55.875 56.287 -0.057 0.000 0.974 68 K CB 0.788 33.264 32.500 -0.041 0.000 0.962 68 K HN 0.575 nan 8.250 nan 0.000 0.474 69 K N 2.827 123.192 120.400 -0.058 0.000 2.578 69 K HA -0.264 4.056 4.320 0.000 0.000 0.279 69 K C 0.076 176.650 176.600 -0.044 0.000 0.983 69 K CA 0.720 56.974 56.287 -0.055 0.000 1.078 69 K CB 0.136 32.612 32.500 -0.041 0.000 0.852 69 K HN 0.677 nan 8.250 nan 0.000 0.490 70 N N 0.596 119.269 118.700 -0.044 0.000 2.929 70 N HA -0.187 4.553 4.740 0.000 0.000 0.234 70 N C -0.803 174.692 175.510 -0.025 0.000 0.908 70 N CA 1.473 54.509 53.050 -0.022 0.000 0.993 70 N CB -0.539 37.948 38.487 -0.000 0.000 1.075 70 N HN 0.648 nan 8.380 nan 0.000 0.603 71 E N 1.001 121.171 120.200 -0.049 0.000 2.345 71 E HA 0.292 4.642 4.350 0.000 0.000 0.259 71 E C -1.950 174.595 176.600 -0.091 0.000 1.117 71 E CA -1.184 55.189 56.400 -0.045 0.000 0.913 71 E CB 0.490 30.161 29.700 -0.048 0.000 1.057 71 E HN 0.194 nan 8.360 nan 0.000 0.432 72 P HA 0.279 nan 4.420 nan 0.000 0.276 72 P C -1.278 175.880 177.300 -0.235 0.000 1.252 72 P CA -0.289 62.697 63.100 -0.190 0.000 0.802 72 P CB 0.975 32.632 31.700 -0.071 0.000 1.035 73 A N 0.570 123.163 122.820 -0.377 0.000 2.572 73 A HA 0.726 5.046 4.320 0.000 0.000 0.295 73 A C -1.043 176.390 177.584 -0.251 0.000 1.072 73 A CA -0.399 51.458 52.037 -0.300 0.000 0.691 73 A CB 1.219 19.952 19.000 -0.444 0.000 1.291 73 A HN 0.432 nan 8.150 nan 0.000 0.404 74 T N 1.809 116.284 114.554 -0.132 0.000 2.971 74 T HA 0.578 4.928 4.350 0.000 0.000 0.304 74 T C -1.055 173.593 174.700 -0.087 0.000 1.038 74 T CA -0.276 61.778 62.100 -0.077 0.000 1.007 74 T CB 0.881 69.768 68.868 0.032 0.000 1.055 74 T HN 0.515 nan 8.240 nan 0.000 0.451 75 L N 3.511 124.646 121.223 -0.146 0.000 2.325 75 L HA 0.537 4.877 4.340 0.000 0.000 0.281 75 L C 0.059 176.962 176.870 0.055 0.000 1.004 75 L CA -1.112 53.683 54.840 -0.075 0.000 0.823 75 L CB 1.341 43.257 42.059 -0.239 0.000 1.236 75 L HN 0.499 nan 8.230 nan 0.000 0.415 76 N N 1.337 120.154 118.700 0.195 0.000 2.493 76 N HA 0.336 5.076 4.740 0.000 0.000 0.275 76 N C -0.725 175.021 175.510 0.394 0.000 1.186 76 N CA -0.256 52.946 53.050 0.253 0.000 0.978 76 N CB 2.147 40.731 38.487 0.162 0.000 1.184 76 N HN 0.556 nan 8.380 nan 0.000 0.487 77 c N 0.906 119.686 118.600 0.300 0.000 3.355 77 c HA 0.357 4.927 4.570 0.000 0.000 0.287 77 c C 0.018 174.153 174.090 0.074 0.000 1.036 77 c CA -0.652 55.769 56.329 0.153 0.000 1.246 77 c CB -1.298 41.264 42.510 0.088 0.000 1.754 77 c HN 0.728 nan 8.230 nan 0.000 0.592 78 K N 2.869 123.292 120.400 0.038 0.000 2.310 78 K HA 0.641 4.961 4.320 0.000 0.000 0.290 78 K C -0.435 176.153 176.600 -0.020 0.000 1.077 78 K CA 0.031 56.333 56.287 0.024 0.000 0.922 78 K CB 0.567 33.084 32.500 0.029 0.000 1.057 78 K HN 0.688 nan 8.250 nan 0.000 0.479 79 V N 2.005 121.914 119.914 -0.008 0.000 2.630 79 V HA 0.558 4.678 4.120 0.000 0.000 0.305 79 V C -0.034 176.058 176.094 -0.004 0.000 1.046 79 V CA -0.867 61.420 62.300 -0.022 0.000 0.934 79 V CB 1.777 33.585 31.823 -0.025 0.000 1.003 79 V HN 0.955 nan 8.190 nan 0.000 0.451 80 E N 1.170 121.366 120.200 -0.007 0.000 2.248 80 E HA 0.727 5.077 4.350 0.000 0.000 0.267 80 E C -0.535 176.071 176.600 0.010 0.000 0.877 80 E CA -0.407 55.997 56.400 0.006 0.000 0.759 80 E CB 2.228 31.932 29.700 0.007 0.000 1.182 80 E HN 0.997 nan 8.360 nan 0.000 0.418 81 G N 0.861 109.673 108.800 0.020 0.000 2.402 81 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 81 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 81 G C -1.703 173.223 174.900 0.043 0.000 1.615 81 G CA -0.244 44.872 45.100 0.027 0.000 0.889 81 G HN 0.486 nan 8.290 nan 0.000 0.647 82 K N 1.874 122.315 120.400 0.067 0.000 2.535 82 K HA 0.896 5.216 4.320 0.000 0.000 0.253 82 K C -2.687 174.010 176.600 0.162 0.000 0.953 82 K CA -1.546 54.806 56.287 0.108 0.000 0.863 82 K CB 1.762 34.333 32.500 0.118 0.000 1.111 82 K HN 0.526 nan 8.250 nan 0.000 0.431 83 P HA -0.001 nan 4.420 nan 0.000 0.270 83 P C -0.267 177.063 177.300 0.050 0.000 1.221 83 P CA -0.317 62.834 63.100 0.085 0.000 0.788 83 P CB 0.525 32.262 31.700 0.061 0.000 0.904 84 E N 2.065 122.289 120.200 0.041 0.000 2.415 84 E HA 0.069 4.419 4.350 0.000 0.000 0.260 84 E C -2.017 174.596 176.600 0.022 0.000 1.016 84 E CA -1.245 55.173 56.400 0.030 0.000 0.924 84 E CB -0.570 29.146 29.700 0.027 0.000 0.961 84 E HN 0.253 nan 8.360 nan 0.000 0.459 85 P HA 0.066 nan 4.420 nan 0.000 0.272 85 P C -0.677 176.630 177.300 0.012 0.000 1.223 85 P CA -0.178 62.928 63.100 0.009 0.000 0.784 85 P CB 0.528 32.229 31.700 0.001 0.000 0.923 86 T N 0.171 114.731 114.554 0.011 0.000 2.837 86 T HA 0.620 4.971 4.350 0.000 0.000 0.285 86 T C 0.171 174.876 174.700 0.007 0.000 0.984 86 T CA -0.682 61.428 62.100 0.015 0.000 1.049 86 T CB 0.320 69.198 68.868 0.017 0.000 0.947 86 T HN 0.144 nan 8.240 nan 0.000 0.472 87 I N 2.074 122.649 120.570 0.008 0.000 2.359 87 I HA 0.441 4.611 4.170 0.000 0.000 0.294 87 I C 0.356 176.454 176.117 -0.031 0.000 0.987 87 I CA -0.677 60.603 61.300 -0.033 0.000 1.225 87 I CB 1.606 39.584 38.000 -0.037 0.000 1.366 87 I HN 0.714 nan 8.210 nan 0.000 0.466 88 E N 5.014 125.165 120.200 -0.081 0.000 2.266 88 E HA 0.398 4.748 4.350 0.000 0.000 0.268 88 E C -1.894 174.596 176.600 -0.184 0.000 0.879 88 E CA -0.703 55.654 56.400 -0.073 0.000 0.762 88 E CB 1.810 31.500 29.700 -0.017 0.000 1.199 88 E HN 0.397 nan 8.360 nan 0.000 0.422 89 W N 2.940 124.122 121.300 -0.198 0.000 2.570 89 W HA 0.501 5.162 4.660 0.000 0.000 0.337 89 W C -0.832 175.365 176.519 -0.538 0.000 1.067 89 W CA -0.394 56.846 57.345 -0.175 0.000 1.229 89 W CB 1.058 30.459 29.460 -0.099 0.000 1.355 89 W HN 0.368 nan 8.180 nan 0.000 0.555 90 F N 2.090 121.931 119.950 -0.181 0.000 2.556 90 F HA 0.397 4.924 4.527 0.000 0.000 0.314 90 F C -0.071 175.322 175.800 -0.680 0.000 1.106 90 F CA -1.451 56.184 58.000 -0.608 0.000 0.911 90 F CB 1.963 40.186 39.000 -1.295 0.000 1.190 90 F HN 0.027 nan 8.300 nan 0.000 0.448 91 K N 2.876 123.039 120.400 -0.395 0.000 2.535 91 K HA 0.255 4.575 4.320 0.000 0.000 0.253 91 K C -1.053 175.321 176.600 -0.377 0.000 0.953 91 K CA -0.391 55.562 56.287 -0.556 0.000 0.863 91 K CB 0.807 32.990 32.500 -0.529 0.000 1.111 91 K HN 0.728 nan 8.250 nan 0.000 0.431 92 D N 3.709 123.928 120.400 -0.303 0.000 2.689 92 D HA -0.195 4.445 4.640 0.000 0.000 0.237 92 D C 0.726 177.041 176.300 0.025 0.000 1.148 92 D CA 1.728 55.698 54.000 -0.049 0.000 0.656 92 D CB -1.149 39.613 40.800 -0.063 0.000 1.050 92 D HN 1.113 nan 8.370 nan 0.000 0.426 93 G N -1.070 107.755 108.800 0.042 0.000 2.267 93 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 93 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 93 G C 0.154 175.150 174.900 0.161 0.000 0.998 93 G CA 0.638 45.856 45.100 0.198 0.000 0.620 93 G HN 0.418 nan 8.290 nan 0.000 0.529 94 E N 1.414 121.644 120.200 0.050 0.000 2.214 94 E HA 0.492 4.842 4.350 0.000 0.000 0.274 94 E C -2.368 174.198 176.600 -0.057 0.000 0.977 94 E CA -2.208 54.222 56.400 0.050 0.000 0.827 94 E CB 1.672 31.366 29.700 -0.010 0.000 1.130 94 E HN 0.236 nan 8.360 nan 0.000 0.394 95 P HA 0.072 nan 4.420 nan 0.000 0.276 95 P C -0.101 177.012 177.300 -0.311 0.000 1.230 95 P CA -0.300 62.455 63.100 -0.576 0.000 0.776 95 P CB 0.672 32.067 31.700 -0.509 0.000 0.888 96 V N 3.954 123.693 119.914 -0.291 0.000 2.381 96 V HA 0.007 4.127 4.120 0.000 0.000 0.257 96 V C 1.238 177.269 176.094 -0.105 0.000 1.057 96 V CA 0.097 62.331 62.300 -0.110 0.000 1.013 96 V CB -0.445 31.376 31.823 -0.003 0.000 1.069 96 V HN 0.672 nan 8.190 nan 0.000 0.484 97 S N 4.368 120.020 115.700 -0.080 0.000 2.466 97 S HA 0.422 4.892 4.470 0.000 0.000 0.286 97 S C 0.239 174.812 174.600 -0.045 0.000 1.221 97 S CA -0.100 58.065 58.200 -0.059 0.000 1.091 97 S CB 0.401 63.577 63.200 -0.039 0.000 0.956 97 S HN 0.960 nan 8.310 nan 0.000 0.501 103 S N 0.693 116.451 115.700 0.096 0.000 2.635 103 S HA 0.471 4.941 4.470 0.000 0.000 0.327 103 S C 0.031 174.775 174.600 0.241 0.000 0.917 103 S CA 0.238 58.511 58.200 0.123 0.000 0.827 103 S CB 0.115 63.376 63.200 0.101 0.000 1.065 103 S HN 1.098 nan 8.310 nan 0.000 0.474 104 H N 2.028 121.124 119.070 0.044 0.000 2.481 104 H HA 0.230 4.786 4.556 0.000 0.000 0.291 104 H C 0.311 175.482 175.328 -0.261 0.000 1.009 104 H CA 0.182 56.208 56.048 -0.036 0.000 1.282 104 H CB 0.424 30.134 29.762 -0.086 0.000 1.457 104 H HN 0.602 nan 8.280 nan 0.000 0.525 105 R N 2.239 122.475 120.500 -0.440 0.000 3.050 105 R HA 0.272 4.612 4.340 0.000 0.000 0.275 105 R C -0.603 175.457 176.300 -0.400 0.000 1.373 105 R CA -0.417 55.211 56.100 -0.788 0.000 1.612 105 R CB 1.648 31.314 30.300 -1.057 0.000 1.218 105 R HN -0.051 nan 8.270 nan 0.000 0.621 106 V N 2.108 121.962 119.914 -0.101 0.000 2.625 106 V HA -0.147 3.973 4.120 0.000 0.000 0.305 106 V C 0.776 176.912 176.094 0.070 0.000 1.055 106 V CA 0.705 63.059 62.300 0.091 0.000 1.209 106 V CB 0.378 32.389 31.823 0.313 0.000 0.877 106 V HN 0.622 nan 8.190 nan 0.000 0.489 107 Q N 3.881 123.729 119.800 0.080 0.000 2.296 107 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 107 Q C -0.938 175.251 176.000 0.315 0.000 0.942 107 Q CA -0.702 55.166 55.803 0.108 0.000 0.939 107 Q CB 0.655 29.447 28.738 0.090 0.000 1.198 107 Q HN 0.599 nan 8.270 nan 0.000 0.429 108 F N 2.878 122.830 119.950 0.002 0.000 2.471 108 F HA 0.117 4.644 4.527 0.000 0.000 0.353 108 F C 1.400 177.219 175.800 0.032 0.000 1.113 108 F CA -0.369 57.630 58.000 -0.002 0.000 1.262 108 F CB 0.746 39.735 39.000 -0.020 0.000 1.146 108 F HN 0.620 nan 8.300 nan 0.000 0.578 109 K N 0.894 121.371 120.400 0.127 0.000 2.160 109 K HA -0.199 4.121 4.320 0.000 0.000 0.206 109 K C 1.325 177.992 176.600 0.110 0.000 1.047 109 K CA 1.778 58.114 56.287 0.081 0.000 0.930 109 K CB -0.229 32.275 32.500 0.007 0.000 0.720 109 K HN 0.645 nan 8.250 nan 0.000 0.450 110 D N -0.690 119.796 120.400 0.142 0.000 2.378 110 D HA -0.074 4.566 4.640 0.000 0.000 0.227 110 D C 1.208 177.606 176.300 0.164 0.000 1.012 110 D CA 1.157 55.237 54.000 0.133 0.000 0.905 110 D CB 0.199 41.083 40.800 0.141 0.000 0.895 110 D HN 0.382 nan 8.370 nan 0.000 0.532 111 G N 0.209 109.139 108.800 0.216 0.000 2.213 111 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 111 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 111 G C 0.516 175.681 174.900 0.441 0.000 0.991 111 G CA 0.184 45.453 45.100 0.282 0.000 0.629 111 G HN 0.803 nan 8.290 nan 0.000 0.517 112 A N 0.577 123.575 122.820 0.298 0.000 2.477 112 A HA 0.608 4.928 4.320 0.000 0.000 0.246 112 A C 0.469 177.988 177.584 -0.109 0.000 1.078 112 A CA 0.262 52.389 52.037 0.150 0.000 0.770 112 A CB 0.488 19.490 19.000 0.003 0.000 1.011 112 A HN 1.117 nan 8.150 nan 0.000 0.494 113 L N 2.928 123.868 121.223 -0.471 0.000 2.264 113 L HA 0.531 4.871 4.340 0.000 0.000 0.289 113 L C -1.203 175.276 176.870 -0.651 0.000 1.044 113 L CA -0.396 53.920 54.840 -0.875 0.000 0.807 113 L CB 0.572 41.598 42.059 -1.723 0.000 1.192 113 L HN 0.760 nan 8.230 nan 0.000 0.425 114 F N 5.304 124.766 119.950 -0.813 0.000 2.449 114 F HA 0.474 5.001 4.527 0.000 0.000 0.342 114 F C -1.087 174.351 175.800 -0.605 0.000 1.127 114 F CA -0.677 56.913 58.000 -0.684 0.000 0.975 114 F CB 1.078 39.480 39.000 -0.997 0.000 1.146 114 F HN 0.198 nan 8.300 nan 0.000 0.444 115 F N 7.336 126.615 119.950 -1.119 0.000 2.361 115 F HA 0.222 4.749 4.527 0.000 0.000 0.364 115 F C 0.398 175.439 175.800 -1.266 0.000 1.120 115 F CA -0.796 56.578 58.000 -1.043 0.000 1.102 115 F CB 0.468 38.989 39.000 -0.797 0.000 1.183 115 F HN 0.561 nan 8.300 nan 0.000 0.476 116 Y N 0.216 120.141 120.300 -0.626 0.000 2.516 116 Y HA 0.278 4.828 4.550 0.000 0.000 0.291 116 Y C 0.597 176.406 175.900 -0.152 0.000 1.131 116 Y CA 0.101 58.006 58.100 -0.325 0.000 1.281 116 Y CB -0.094 38.441 38.460 0.125 0.000 1.013 116 Y HN 0.400 nan 8.280 nan 0.000 0.554 117 R N 0.679 121.011 120.500 -0.281 0.000 2.924 117 R HA 0.136 4.476 4.340 0.000 0.000 0.233 117 R C -0.950 175.273 176.300 -0.129 0.000 1.685 117 R CA -0.198 55.847 56.100 -0.091 0.000 1.462 117 R CB 0.499 30.863 30.300 0.107 0.000 1.542 117 R HN 0.086 nan 8.270 nan 0.000 0.667 118 T N 3.253 117.698 114.554 -0.182 0.000 2.656 118 T HA -0.087 4.263 4.350 0.000 0.000 0.258 118 T C 0.751 175.403 174.700 -0.079 0.000 1.020 118 T CA 0.799 62.783 62.100 -0.194 0.000 1.191 118 T CB 0.137 68.813 68.868 -0.320 0.000 1.004 118 T HN 0.203 nan 8.240 nan 0.000 0.498 119 M N 3.253 122.864 119.600 0.017 0.000 2.367 119 M HA 0.363 4.843 4.480 0.000 0.000 0.339 119 M C 0.395 176.693 176.300 -0.003 0.000 1.177 119 M CA -0.557 54.761 55.300 0.031 0.000 1.068 119 M CB 1.579 34.223 32.600 0.073 0.000 1.602 119 M HN 0.539 nan 8.290 nan 0.000 0.457 120 Q N 1.285 121.075 119.800 -0.018 0.000 3.112 120 Q HA 0.431 4.771 4.340 0.000 0.000 0.300 120 Q C -0.861 175.127 176.000 -0.021 0.000 0.760 120 Q CA -0.154 55.635 55.803 -0.023 0.000 0.979 120 Q CB 0.553 29.269 28.738 -0.037 0.000 1.512 120 Q HN 0.942 nan 8.270 nan 0.000 0.378 121 G N -0.025 108.762 108.800 -0.021 0.000 3.107 121 G HA2 0.317 4.277 3.960 0.000 0.000 0.232 121 G HA3 0.317 4.277 3.960 0.000 0.000 0.232 121 G C -0.050 174.837 174.900 -0.021 0.000 1.339 121 G CA -0.667 44.420 45.100 -0.021 0.000 1.033 121 G HN 0.237 nan 8.290 nan 0.000 0.567 122 K N -0.380 120.007 120.400 -0.021 0.000 2.555 122 K HA 0.100 4.420 4.320 0.000 0.000 0.193 122 K C 1.373 177.959 176.600 -0.023 0.000 1.032 122 K CA 0.744 57.019 56.287 -0.019 0.000 1.004 122 K CB 0.217 32.707 32.500 -0.016 0.000 0.804 122 K HN 0.217 nan 8.250 nan 0.000 0.496 123 K N -0.198 120.183 120.400 -0.031 0.000 2.606 123 K HA 0.117 4.437 4.320 0.000 0.000 0.199 123 K C 0.000 176.572 176.600 -0.047 0.000 1.403 123 K CA 0.076 56.340 56.287 -0.039 0.000 1.011 123 K CB 0.888 33.359 32.500 -0.048 0.000 1.623 123 K HN -0.064 nan 8.250 nan 0.000 0.512 124 E N 2.776 122.939 120.200 -0.062 0.000 2.191 124 E HA 0.128 4.478 4.350 0.000 0.000 0.278 124 E C -0.623 175.970 176.600 -0.013 0.000 0.972 124 E CA -0.178 56.184 56.400 -0.063 0.000 0.804 124 E CB 1.648 31.252 29.700 -0.161 0.000 1.110 124 E HN 0.137 nan 8.360 nan 0.000 0.394 125 Q N 2.036 121.849 119.800 0.021 0.000 2.786 125 Q HA 0.284 4.624 4.340 0.000 0.000 0.240 125 Q C -0.818 175.220 176.000 0.064 0.000 0.928 125 Q CA -0.504 55.314 55.803 0.024 0.000 0.721 125 Q CB 0.684 29.424 28.738 0.003 0.000 1.318 125 Q HN 0.201 nan 8.270 nan 0.000 0.474 126 D N 1.980 122.426 120.400 0.078 0.000 2.363 126 D HA 0.026 4.666 4.640 0.000 0.000 0.220 126 D C 0.791 177.137 176.300 0.076 0.000 0.994 126 D CA 0.720 54.793 54.000 0.121 0.000 0.890 126 D CB 0.175 40.947 40.800 -0.046 0.000 0.906 126 D HN 0.704 nan 8.370 nan 0.000 0.530 127 G N -0.312 108.493 108.800 0.008 0.000 2.398 127 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 127 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 127 G C 0.492 175.389 174.900 -0.005 0.000 1.289 127 G CA 0.402 45.501 45.100 -0.001 0.000 0.869 127 G HN 0.325 nan 8.290 nan 0.000 0.543 128 G N 0.990 109.789 108.800 -0.001 0.000 2.333 128 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 128 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 128 G C -1.374 173.481 174.900 -0.075 0.000 1.286 128 G CA -0.802 44.238 45.100 -0.100 0.000 0.865 128 G HN 0.516 nan 8.290 nan 0.000 0.506 129 E N 0.358 120.484 120.200 -0.122 0.000 2.109 129 E HA 0.529 4.879 4.350 0.000 0.000 0.278 129 E C -1.233 175.343 176.600 -0.040 0.000 0.954 129 E CA -0.127 56.315 56.400 0.069 0.000 0.779 129 E CB 1.321 31.154 29.700 0.221 0.000 1.093 129 E HN 0.372 nan 8.360 nan 0.000 0.401 130 Y N 2.023 122.486 120.300 0.273 0.000 2.528 130 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 130 Y C -0.086 176.142 175.900 0.547 0.000 1.093 130 Y CA -0.725 57.547 58.100 0.288 0.000 1.134 130 Y CB 1.433 40.062 38.460 0.281 0.000 1.253 130 Y HN 0.518 nan 8.280 nan 0.000 0.478 131 W N 0.613 122.243 121.300 0.550 0.000 3.173 131 W HA 0.585 5.245 4.660 0.000 0.000 0.313 131 W C -2.242 174.263 176.519 -0.023 0.000 1.228 131 W CA -1.890 55.605 57.345 0.251 0.000 1.185 131 W CB -0.190 29.288 29.460 0.030 0.000 1.390 131 W HN 0.768 nan 8.180 nan 0.000 0.568 132 c N 0.890 119.366 118.600 -0.206 0.000 2.529 132 c HA 0.939 5.509 4.570 0.000 0.000 0.329 132 c C -0.574 173.464 174.090 -0.087 0.000 1.194 132 c CA -0.974 55.010 56.329 -0.575 0.000 1.779 132 c CB 0.957 42.630 42.510 -1.394 0.000 2.322 132 c HN 0.743 nan 8.230 nan 0.000 0.500 133 V N 2.053 121.945 119.914 -0.036 0.000 2.531 133 V HA 0.761 4.881 4.120 0.000 0.000 0.301 133 V C 0.435 176.522 176.094 -0.010 0.000 1.034 133 V CA -0.144 62.184 62.300 0.046 0.000 0.865 133 V CB 1.265 33.187 31.823 0.164 0.000 0.995 133 V HN 1.373 nan 8.190 nan 0.000 0.424 134 A N 5.367 128.172 122.820 -0.024 0.000 2.317 134 A HA 0.955 5.275 4.320 0.000 0.000 0.327 134 A C -0.335 177.246 177.584 -0.004 0.000 1.178 134 A CA -0.640 51.383 52.037 -0.024 0.000 0.817 134 A CB 1.003 19.980 19.000 -0.038 0.000 1.189 134 A HN 0.938 nan 8.150 nan 0.000 0.489 135 K N 1.044 121.445 120.400 0.001 0.000 2.546 135 K HA 0.632 4.952 4.320 0.000 0.000 0.264 135 K C -1.342 175.256 176.600 -0.004 0.000 0.937 135 K CA -0.929 55.359 56.287 0.001 0.000 0.833 135 K CB 1.753 34.260 32.500 0.012 0.000 1.378 135 K HN 0.725 nan 8.250 nan 0.000 0.432 136 N N -0.562 118.128 118.700 -0.017 0.000 2.697 136 N HA 0.268 5.008 4.740 0.000 0.000 0.272 136 N C 0.259 175.738 175.510 -0.052 0.000 1.381 136 N CA -1.333 51.701 53.050 -0.028 0.000 0.797 136 N CB 1.026 39.497 38.487 -0.027 0.000 1.523 136 N HN 0.694 nan 8.380 nan 0.000 0.518 137 R N -0.766 119.690 120.500 -0.074 0.000 2.249 137 R HA -0.030 4.310 4.340 0.000 0.000 0.230 137 R C 0.385 176.607 176.300 -0.129 0.000 1.121 137 R CA 1.373 57.416 56.100 -0.095 0.000 0.997 137 R CB -0.871 29.365 30.300 -0.107 0.000 0.867 137 R HN 0.314 nan 8.270 nan 0.000 0.465 138 V N -0.166 119.651 119.914 -0.161 0.000 2.878 138 V HA 0.227 4.347 4.120 0.000 0.000 0.250 138 V C 1.210 177.254 176.094 -0.084 0.000 1.075 138 V CA 1.222 63.427 62.300 -0.159 0.000 1.096 138 V CB 0.419 32.116 31.823 -0.210 0.000 0.724 138 V HN 0.703 nan 8.190 nan 0.000 0.467 139 G N -0.330 108.434 108.800 -0.060 0.000 2.393 139 G HA2 0.519 4.479 3.960 0.000 0.000 0.264 139 G HA3 0.519 4.479 3.960 0.000 0.000 0.264 139 G C -1.796 173.090 174.900 -0.022 0.000 1.221 139 G CA -0.027 45.052 45.100 -0.035 0.000 0.912 139 G HN 0.356 nan 8.290 nan 0.000 0.483 140 Q N -1.569 118.223 119.800 -0.014 0.000 2.594 140 Q HA 0.696 5.037 4.340 0.000 0.000 0.278 140 Q C -1.178 174.818 176.000 -0.007 0.000 0.961 140 Q CA -0.829 54.970 55.803 -0.007 0.000 0.844 140 Q CB 1.670 30.408 28.738 0.001 0.000 1.475 140 Q HN 1.870 nan 8.270 nan 0.000 0.389 141 A N 1.143 123.958 122.820 -0.007 0.000 2.454 141 A HA 0.837 5.157 4.320 0.000 0.000 0.302 141 A C -0.996 176.587 177.584 -0.002 0.000 1.079 141 A CA -0.677 51.356 52.037 -0.006 0.000 0.731 141 A CB 2.058 21.051 19.000 -0.011 0.000 1.299 141 A HN 0.465 nan 8.150 nan 0.000 0.413 142 V N 1.284 121.203 119.914 0.008 0.000 2.667 142 V HA 0.695 4.815 4.120 0.000 0.000 0.308 142 V C 0.691 176.830 176.094 0.074 0.000 1.048 142 V CA -0.213 62.103 62.300 0.027 0.000 0.928 142 V CB 1.736 33.551 31.823 -0.014 0.000 1.004 142 V HN 1.176 nan 8.190 nan 0.000 0.444 143 S N 3.758 119.529 115.700 0.119 0.000 2.730 143 S HA 0.644 5.114 4.470 0.000 0.000 0.284 143 S C -0.050 174.745 174.600 0.325 0.000 1.153 143 S CA -0.855 57.498 58.200 0.254 0.000 0.995 143 S CB 1.033 64.323 63.200 0.151 0.000 1.058 143 S HN 0.628 nan 8.310 nan 0.000 0.552 144 R N 0.229 120.994 120.500 0.443 0.000 2.679 144 R HA 0.262 4.602 4.340 0.000 0.000 0.269 144 R C -0.185 176.333 176.300 0.363 0.000 1.076 144 R CA -0.230 55.974 56.100 0.172 0.000 1.160 144 R CB 0.141 30.436 30.300 -0.009 0.000 1.054 144 R HN 0.691 nan 8.270 nan 0.000 0.507 145 H N -0.022 119.086 119.070 0.064 0.000 2.668 145 H HA 0.328 4.884 4.556 0.000 0.000 0.303 145 H C -0.352 175.119 175.328 0.238 0.000 1.074 145 H CA -0.767 55.414 56.048 0.222 0.000 1.406 145 H CB 1.286 31.092 29.762 0.072 0.000 1.442 145 H HN 0.565 nan 8.280 nan 0.000 0.482 146 A N 2.882 125.971 122.820 0.447 0.000 2.320 146 A HA 0.451 4.771 4.320 0.000 0.000 0.334 146 A C -0.060 177.710 177.584 0.310 0.000 1.147 146 A CA -0.795 51.434 52.037 0.320 0.000 0.820 146 A CB 0.989 20.171 19.000 0.303 0.000 1.218 146 A HN 0.697 nan 8.150 nan 0.000 0.482 147 S N 0.923 116.748 115.700 0.208 0.000 2.449 147 S HA 0.605 5.075 4.470 0.000 0.000 0.310 147 S C -0.836 173.839 174.600 0.125 0.000 1.096 147 S CA -0.515 57.788 58.200 0.172 0.000 1.095 147 S CB 0.878 64.145 63.200 0.112 0.000 1.007 147 S HN 1.158 nan 8.310 nan 0.000 0.474 148 L N 3.956 125.265 121.223 0.144 0.000 2.305 148 L HA 0.599 4.939 4.340 0.000 0.000 0.284 148 L C -0.606 176.254 176.870 -0.016 0.000 1.013 148 L CA -0.079 54.771 54.840 0.016 0.000 0.819 148 L CB 1.392 43.404 42.059 -0.078 0.000 1.227 148 L HN 0.934 nan 8.230 nan 0.000 0.417 149 Q N 4.093 123.857 119.800 -0.060 0.000 2.345 149 Q HA 0.555 4.895 4.340 0.000 0.000 0.275 149 Q C -1.346 174.602 176.000 -0.087 0.000 1.063 149 Q CA -1.012 54.755 55.803 -0.060 0.000 0.819 149 Q CB 2.150 30.870 28.738 -0.029 0.000 1.356 149 Q HN 0.495 nan 8.270 nan 0.000 0.418 150 I N 2.256 122.775 120.570 -0.086 0.000 2.379 150 I HA 0.282 4.452 4.170 0.000 0.000 0.290 150 I C 0.345 176.424 176.117 -0.064 0.000 1.063 150 I CA 0.136 61.384 61.300 -0.087 0.000 1.351 150 I CB 1.030 38.980 38.000 -0.082 0.000 1.410 150 I HN 0.755 nan 8.210 nan 0.000 0.505 151 A N 6.911 129.694 122.820 -0.062 0.000 2.520 151 A HA 0.509 4.829 4.320 0.000 0.000 0.245 151 A C 0.114 177.669 177.584 -0.048 0.000 1.072 151 A CA 0.005 52.011 52.037 -0.051 0.000 0.761 151 A CB 0.035 19.007 19.000 -0.047 0.000 1.004 151 A HN 0.895 nan 8.150 nan 0.000 0.499 152 V N 0.463 120.350 119.914 -0.046 0.000 3.159 152 V HA 0.853 4.973 4.120 0.000 0.000 0.308 152 V C -1.128 174.934 176.094 -0.053 0.000 1.190 152 V CA -0.950 61.323 62.300 -0.046 0.000 1.037 152 V CB 1.936 33.733 31.823 -0.044 0.000 1.060 152 V HN 1.255 nan 8.190 nan 0.000 0.437 153 L N 2.260 123.450 121.223 -0.056 0.000 2.595 153 L HA 0.600 4.940 4.340 0.000 0.000 0.259 153 L C 0.055 176.879 176.870 -0.076 0.000 1.033 153 L CA -0.288 54.508 54.840 -0.072 0.000 0.901 153 L CB 1.142 43.159 42.059 -0.071 0.000 1.151 153 L HN 0.866 nan 8.230 nan 0.000 0.453 154 R N 1.707 122.157 120.500 -0.082 0.000 2.619 154 R HA 0.081 4.421 4.340 0.000 0.000 0.268 154 R C 0.137 176.381 176.300 -0.093 0.000 0.990 154 R CA 0.971 57.025 56.100 -0.076 0.000 1.092 154 R CB 0.407 30.659 30.300 -0.079 0.000 0.935 154 R HN 0.632 nan 8.270 nan 0.000 0.415 155 D N 0.519 120.886 120.400 -0.053 0.000 2.525 155 D HA 0.085 4.725 4.640 0.000 0.000 0.229 155 D C -0.708 175.605 176.300 0.022 0.000 1.202 155 D CA -0.130 53.853 54.000 -0.029 0.000 0.828 155 D CB 0.268 41.067 40.800 -0.001 0.000 1.008 155 D HN 0.199 nan 8.370 nan 0.000 0.493 156 D N 0.422 120.820 120.400 -0.002 0.000 2.502 156 D HA 0.214 4.854 4.640 0.000 0.000 0.249 156 D C -0.441 175.894 176.300 0.058 0.000 1.092 156 D CA -0.544 53.500 54.000 0.074 0.000 0.839 156 D CB 1.113 41.938 40.800 0.042 0.000 1.264 156 D HN -0.074 nan 8.370 nan 0.000 0.511 157 F N 1.481 121.410 119.950 -0.035 0.000 2.471 157 F HA 0.152 4.679 4.527 0.000 0.000 0.353 157 F C 2.181 177.967 175.800 -0.024 0.000 1.113 157 F CA -0.208 57.769 58.000 -0.038 0.000 1.262 157 F CB 0.986 39.955 39.000 -0.050 0.000 1.146 157 F HN 0.273 nan 8.300 nan 0.000 0.578 158 R N 1.166 121.725 120.500 0.098 0.000 2.081 158 R HA 0.028 4.368 4.340 0.000 0.000 0.235 158 R C -0.655 175.704 176.300 0.099 0.000 1.131 158 R CA 1.197 57.337 56.100 0.067 0.000 0.960 158 R CB 0.166 30.483 30.300 0.029 0.000 0.856 158 R HN 0.427 nan 8.270 nan 0.000 0.436 159 V N 0.841 120.843 119.914 0.145 0.000 2.891 159 V HA 0.290 4.410 4.120 0.000 0.000 0.304 159 V C -1.192 174.983 176.094 0.135 0.000 1.171 159 V CA -0.907 61.465 62.300 0.119 0.000 0.943 159 V CB 2.037 33.917 31.823 0.095 0.000 1.037 159 V HN 0.162 nan 8.190 nan 0.000 0.427 160 E N 4.555 124.789 120.200 0.056 0.000 2.244 160 E HA 0.523 4.873 4.350 0.000 0.000 0.266 160 E C -2.606 174.008 176.600 0.023 0.000 0.914 160 E CA -1.921 54.458 56.400 -0.035 0.000 0.794 160 E CB 2.700 32.309 29.700 -0.152 0.000 1.210 160 E HN 0.491 nan 8.360 nan 0.000 0.414 161 P HA 0.140 nan 4.420 nan 0.000 0.275 161 P C -0.885 176.460 177.300 0.075 0.000 1.228 161 P CA -0.138 63.037 63.100 0.125 0.000 0.786 161 P CB 0.750 32.617 31.700 0.279 0.000 0.927 162 K N 1.638 122.077 120.400 0.065 0.000 2.295 162 K HA 0.313 4.633 4.320 0.000 0.000 0.239 162 K C -0.026 176.603 176.600 0.049 0.000 0.991 162 K CA -0.735 55.580 56.287 0.048 0.000 0.845 162 K CB 0.272 32.791 32.500 0.032 0.000 1.197 162 K HN 0.497 nan 8.250 nan 0.000 0.441 163 D N 1.661 122.089 120.400 0.047 0.000 2.525 163 D HA 0.151 4.791 4.640 0.000 0.000 0.235 163 D C -0.375 175.937 176.300 0.021 0.000 1.137 163 D CA 0.925 54.951 54.000 0.043 0.000 0.868 163 D CB 0.784 41.607 40.800 0.038 0.000 1.180 163 D HN 0.475 nan 8.370 nan 0.000 0.465 164 T N 2.533 117.093 114.554 0.009 0.000 2.912 164 T HA 0.494 4.844 4.350 0.000 0.000 0.299 164 T C 0.005 174.697 174.700 -0.014 0.000 1.052 164 T CA -0.767 61.326 62.100 -0.013 0.000 0.996 164 T CB 1.975 70.817 68.868 -0.043 0.000 1.070 164 T HN 0.140 nan 8.240 nan 0.000 0.465 165 R N 0.846 121.337 120.500 -0.014 0.000 2.664 165 R HA 0.882 5.222 4.340 0.000 0.000 0.286 165 R C -1.335 174.952 176.300 -0.021 0.000 0.967 165 R CA -0.661 55.431 56.100 -0.012 0.000 0.933 165 R CB 1.909 32.206 30.300 -0.006 0.000 1.146 165 R HN 0.437 nan 8.270 nan 0.000 0.468 166 V N 1.213 121.115 119.914 -0.020 0.000 3.023 166 V HA 0.714 4.834 4.120 0.000 0.000 0.294 166 V C -1.461 174.622 176.094 -0.018 0.000 1.324 166 V CA -0.607 61.678 62.300 -0.024 0.000 0.979 166 V CB 2.125 33.925 31.823 -0.039 0.000 1.093 166 V HN 0.918 nan 8.190 nan 0.000 0.434 167 A N 4.534 127.344 122.820 -0.016 0.000 2.327 167 A HA 0.784 5.104 4.320 0.000 0.000 0.283 167 A C 0.617 178.192 177.584 -0.014 0.000 1.127 167 A CA 0.317 52.347 52.037 -0.012 0.000 0.810 167 A CB 0.679 19.673 19.000 -0.011 0.000 1.066 167 A HN 2.087 nan 8.150 nan 0.000 0.492 168 K N 0.584 120.978 120.400 -0.010 0.000 2.547 168 K HA 0.351 4.671 4.320 0.000 0.000 0.275 168 K C 1.738 178.330 176.600 -0.012 0.000 1.001 168 K CA 1.264 57.545 56.287 -0.010 0.000 1.111 168 K CB -1.228 31.268 32.500 -0.006 0.000 0.832 168 K HN 2.680 nan 8.250 nan 0.000 0.485 169 G N 0.270 109.061 108.800 -0.014 0.000 2.435 169 G HA2 -0.368 3.592 3.960 0.000 0.000 0.245 169 G HA3 -0.368 3.592 3.960 0.000 0.000 0.245 169 G C 0.613 175.501 174.900 -0.020 0.000 1.073 169 G CA 0.914 46.005 45.100 -0.015 0.000 0.638 169 G HN 1.296 nan 8.290 nan 0.000 0.521 170 E N 1.138 121.326 120.200 -0.021 0.000 2.461 170 E HA 0.322 4.672 4.350 0.000 0.000 0.263 170 E C -0.059 176.521 176.600 -0.033 0.000 1.143 170 E CA 0.755 57.140 56.400 -0.024 0.000 0.994 170 E CB 0.169 29.856 29.700 -0.023 0.000 0.973 170 E HN 0.240 nan 8.360 nan 0.000 0.457 171 T N 1.723 116.255 114.554 -0.036 0.000 2.767 171 T HA 0.524 4.874 4.350 0.000 0.000 0.288 171 T C -0.531 174.133 174.700 -0.061 0.000 0.963 171 T CA -0.485 61.587 62.100 -0.048 0.000 1.019 171 T CB 1.347 70.190 68.868 -0.042 0.000 0.923 171 T HN 0.516 nan 8.240 nan 0.000 0.468 172 A N 3.172 125.940 122.820 -0.085 0.000 2.325 172 A HA 0.858 5.178 4.320 0.000 0.000 0.333 172 A C -0.960 176.543 177.584 -0.136 0.000 1.155 172 A CA -0.724 51.246 52.037 -0.111 0.000 0.814 172 A CB 0.872 19.787 19.000 -0.143 0.000 1.206 172 A HN 0.728 nan 8.150 nan 0.000 0.482 173 L N 2.343 123.488 121.223 -0.130 0.000 2.491 173 L HA 0.501 4.841 4.340 0.000 0.000 0.267 173 L C -1.449 175.346 176.870 -0.125 0.000 0.971 173 L CA -0.011 54.750 54.840 -0.130 0.000 0.857 173 L CB 1.324 43.339 42.059 -0.074 0.000 1.226 173 L HN 0.649 nan 8.230 nan 0.000 0.408 174 L N 4.132 125.238 121.223 -0.195 0.000 2.275 174 L HA 0.494 4.834 4.340 0.000 0.000 0.288 174 L C 0.121 177.030 176.870 0.066 0.000 1.046 174 L CA -0.556 54.215 54.840 -0.115 0.000 0.805 174 L CB 1.401 43.281 42.059 -0.298 0.000 1.193 174 L HN 0.570 nan 8.230 nan 0.000 0.426 175 E N 1.895 122.188 120.200 0.155 0.000 2.301 175 E HA 0.304 4.654 4.350 0.000 0.000 0.275 175 E C -1.047 175.736 176.600 0.305 0.000 1.030 175 E CA -0.313 56.209 56.400 0.203 0.000 0.852 175 E CB 1.964 31.735 29.700 0.118 0.000 1.060 175 E HN 0.494 nan 8.360 nan 0.000 0.401 176 c N 2.720 121.497 118.600 0.294 0.000 2.727 176 c HA 0.552 5.122 4.570 0.000 0.000 0.369 176 c C -0.098 174.098 174.090 0.177 0.000 1.067 176 c CA -0.355 56.106 56.329 0.220 0.000 1.273 176 c CB -0.213 42.386 42.510 0.148 0.000 1.778 176 c HN 0.822 nan 8.230 nan 0.000 0.467 177 G N 7.297 116.206 108.800 0.182 0.000 3.102 177 G HA2 0.523 4.483 3.960 0.000 0.000 0.345 177 G HA3 0.523 4.483 3.960 0.000 0.000 0.345 177 G C -2.439 172.502 174.900 0.068 0.000 1.200 177 G CA -0.873 44.295 45.100 0.113 0.000 1.163 177 G HN 0.670 nan 8.290 nan 0.000 0.465 178 P HA 0.098 nan 4.420 nan 0.000 0.266 178 P C -2.429 174.632 177.300 -0.399 0.000 1.193 178 P CA -0.816 62.076 63.100 -0.347 0.000 0.770 178 P CB 1.050 32.620 31.700 -0.218 0.000 0.836 179 P HA 0.149 nan 4.420 nan 0.000 0.272 179 P C -0.019 177.135 177.300 -0.242 0.000 1.223 179 P CA 0.017 62.884 63.100 -0.387 0.000 0.784 179 P CB 0.770 32.200 31.700 -0.451 0.000 0.923 180 K N 0.431 120.740 120.400 -0.151 0.000 2.258 180 K HA 0.541 4.861 4.320 0.000 0.000 0.264 180 K C 0.641 177.177 176.600 -0.106 0.000 1.007 180 K CA 0.196 56.418 56.287 -0.108 0.000 0.941 180 K CB 0.326 32.783 32.500 -0.072 0.000 0.966 180 K HN 0.759 nan 8.250 nan 0.000 0.480 181 G N 1.017 109.765 108.800 -0.086 0.000 2.601 181 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 181 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 181 G C -1.922 172.943 174.900 -0.057 0.000 1.456 181 G CA -0.688 44.367 45.100 -0.076 0.000 0.804 181 G HN 0.584 nan 8.290 nan 0.000 0.499 182 I N 1.200 121.740 120.570 -0.050 0.000 2.534 182 I HA 0.472 4.642 4.170 0.000 0.000 0.286 182 I C -2.633 173.460 176.117 -0.040 0.000 1.094 182 I CA -2.394 58.882 61.300 -0.040 0.000 1.055 182 I CB 2.718 40.697 38.000 -0.035 0.000 1.225 182 I HN 0.265 nan 8.210 nan 0.000 0.435 183 P HA -0.041 nan 4.420 nan 0.000 0.272 183 P C -0.755 176.523 177.300 -0.036 0.000 1.243 183 P CA -0.041 63.040 63.100 -0.030 0.000 0.803 183 P CB 0.394 32.079 31.700 -0.026 0.000 0.974 184 E N 1.825 122.006 120.200 -0.031 0.000 2.417 184 E HA 0.043 4.393 4.350 0.000 0.000 0.261 184 E C -1.822 174.752 176.600 -0.042 0.000 1.000 184 E CA -1.185 55.193 56.400 -0.036 0.000 0.919 184 E CB -0.394 29.291 29.700 -0.025 0.000 0.955 184 E HN 0.294 nan 8.360 nan 0.000 0.455 185 P HA 0.086 nan 4.420 nan 0.000 0.272 185 P C -0.539 176.728 177.300 -0.054 0.000 1.230 185 P CA -0.291 62.768 63.100 -0.068 0.000 0.788 185 P CB 0.682 32.319 31.700 -0.106 0.000 0.949 186 T N 1.699 116.224 114.554 -0.048 0.000 2.867 186 T HA 0.499 4.850 4.350 0.000 0.000 0.282 186 T C -0.120 174.555 174.700 -0.042 0.000 1.000 186 T CA -0.429 61.652 62.100 -0.031 0.000 1.042 186 T CB 0.758 69.615 68.868 -0.018 0.000 0.973 186 T HN 0.338 nan 8.240 nan 0.000 0.465 187 L N 4.039 125.245 121.223 -0.027 0.000 2.343 187 L HA 0.721 5.061 4.340 0.000 0.000 0.278 187 L C -1.177 175.677 176.870 -0.027 0.000 0.996 187 L CA -0.695 54.115 54.840 -0.050 0.000 0.831 187 L CB 0.711 42.742 42.059 -0.048 0.000 1.232 187 L HN 0.662 nan 8.230 nan 0.000 0.413 188 I N 3.500 124.031 120.570 -0.065 0.000 2.693 188 I HA 0.466 4.636 4.170 0.000 0.000 0.303 188 I C -1.330 174.736 176.117 -0.084 0.000 1.025 188 I CA -0.598 60.701 61.300 -0.001 0.000 1.086 188 I CB 1.749 39.761 38.000 0.019 0.000 1.268 188 I HN 0.672 nan 8.210 nan 0.000 0.440 189 W N 6.624 127.958 121.300 0.058 0.000 2.551 189 W HA 0.613 5.273 4.660 0.000 0.000 0.330 189 W C -0.700 175.854 176.519 0.059 0.000 1.063 189 W CA -0.253 57.138 57.345 0.077 0.000 1.222 189 W CB 1.400 30.931 29.460 0.119 0.000 1.349 189 W HN 0.079 nan 8.180 nan 0.000 0.536 190 I N 3.380 124.121 120.570 0.285 0.000 2.466 190 I HA 0.240 4.410 4.170 0.000 0.000 0.289 190 I C -0.423 175.798 176.117 0.174 0.000 1.026 190 I CA -1.211 60.192 61.300 0.172 0.000 1.078 190 I CB 1.863 39.910 38.000 0.079 0.000 1.249 190 I HN 0.237 nan 8.210 nan 0.000 0.429 191 K N 6.970 127.384 120.400 0.024 0.000 2.389 191 K HA 0.204 4.524 4.320 0.000 0.000 0.261 191 K C -0.801 175.729 176.600 -0.116 0.000 1.014 191 K CA -0.292 55.856 56.287 -0.232 0.000 0.920 191 K CB 0.654 32.829 32.500 -0.542 0.000 1.149 191 K HN 0.573 nan 8.250 nan 0.000 0.444 192 D N 3.978 124.339 120.400 -0.065 0.000 2.737 192 D HA -0.193 4.447 4.640 0.000 0.000 0.238 192 D C 0.723 177.016 176.300 -0.011 0.000 1.157 192 D CA 1.609 55.547 54.000 -0.104 0.000 0.694 192 D CB -1.085 39.630 40.800 -0.142 0.000 1.021 192 D HN 1.116 nan 8.370 nan 0.000 0.420 193 G N -1.899 106.960 108.800 0.099 0.000 2.245 193 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 193 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 193 G C 0.433 175.363 174.900 0.051 0.000 0.985 193 G CA 0.383 45.533 45.100 0.083 0.000 0.625 193 G HN 0.695 nan 8.290 nan 0.000 0.536 194 V N 3.324 123.257 119.914 0.032 0.000 2.333 194 V HA 0.456 4.576 4.120 0.000 0.000 0.274 194 V C -1.580 174.540 176.094 0.042 0.000 1.028 194 V CA -1.639 60.676 62.300 0.025 0.000 0.851 194 V CB 1.479 33.306 31.823 0.006 0.000 1.000 194 V HN 0.243 nan 8.190 nan 0.000 0.456 195 P HA 0.130 nan 4.420 nan 0.000 0.266 195 P C -0.414 176.934 177.300 0.080 0.000 1.215 195 P CA -0.031 63.112 63.100 0.073 0.000 0.763 195 P CB 0.757 32.492 31.700 0.057 0.000 0.806 196 L N 1.989 123.283 121.223 0.119 0.000 2.456 196 L HA 0.207 4.547 4.340 0.000 0.000 0.277 196 L C 1.183 178.118 176.870 0.109 0.000 1.124 196 L CA 0.237 55.145 54.840 0.114 0.000 0.880 196 L CB -0.404 41.751 42.059 0.160 0.000 1.192 196 L HN 0.405 nan 8.230 nan 0.000 0.463 197 D N 2.075 122.520 120.400 0.074 0.000 2.485 197 D HA 0.493 5.133 4.640 0.000 0.000 0.221 197 D C -0.054 176.279 176.300 0.054 0.000 1.112 197 D CA 0.057 54.095 54.000 0.063 0.000 0.911 197 D CB 0.718 41.546 40.800 0.047 0.000 1.019 197 D HN 0.734 nan 8.370 nan 0.000 0.516 198 D N -0.504 119.933 120.400 0.061 0.000 2.192 198 D HA 0.776 5.416 4.640 0.000 0.000 0.246 198 D C 0.649 176.973 176.300 0.040 0.000 1.042 198 D CA 0.061 54.089 54.000 0.047 0.000 0.847 198 D CB 1.356 42.184 40.800 0.047 0.000 1.186 198 D HN 1.144 nan 8.370 nan 0.000 0.461 199 L N 0.179 121.420 121.223 0.030 0.000 2.380 199 L HA 0.819 5.159 4.340 0.000 0.000 0.273 199 L C 1.071 177.955 176.870 0.023 0.000 1.138 199 L CA -0.325 54.530 54.840 0.025 0.000 0.832 199 L CB -0.668 41.402 42.059 0.019 0.000 1.124 199 L HN 1.140 nan 8.230 nan 0.000 0.454 209 R N -0.526 119.967 120.500 -0.013 0.000 2.144 209 R HA 0.675 5.015 4.340 0.000 0.000 0.195 209 R C 0.446 176.726 176.300 -0.032 0.000 1.077 209 R CA 1.220 57.309 56.100 -0.019 0.000 1.120 209 R CB -0.088 30.204 30.300 -0.014 0.000 1.060 209 R HN 1.217 nan 8.270 nan 0.000 0.520 210 V N 2.908 122.803 119.914 -0.032 0.000 2.398 210 V HA 0.608 4.728 4.120 0.000 0.000 0.286 210 V C -0.558 175.505 176.094 -0.050 0.000 1.026 210 V CA -0.854 61.413 62.300 -0.056 0.000 0.868 210 V CB 1.099 32.896 31.823 -0.044 0.000 0.982 210 V HN 0.488 nan 8.190 nan 0.000 0.443 211 R N 4.020 124.477 120.500 -0.072 0.000 2.764 211 R HA 0.838 5.178 4.340 0.000 0.000 0.270 211 R C -1.597 174.666 176.300 -0.060 0.000 1.014 211 R CA -0.838 55.234 56.100 -0.046 0.000 0.904 211 R CB 1.575 31.861 30.300 -0.024 0.000 1.236 211 R HN 0.474 nan 8.270 nan 0.000 0.466 212 I N 1.627 122.193 120.570 -0.006 0.000 2.472 212 I HA 0.510 4.680 4.170 0.000 0.000 0.290 212 I C -0.410 175.726 176.117 0.032 0.000 1.016 212 I CA -1.027 60.293 61.300 0.033 0.000 1.348 212 I CB 1.722 39.794 38.000 0.119 0.000 1.417 212 I HN 0.422 nan 8.210 nan 0.000 0.521 213 V N 4.947 124.885 119.914 0.041 0.000 3.120 213 V HA 0.301 4.421 4.120 0.000 0.000 0.303 213 V C -0.512 175.612 176.094 0.049 0.000 1.238 213 V CA -0.321 61.998 62.300 0.032 0.000 1.008 213 V CB 2.025 33.851 31.823 0.006 0.000 1.064 213 V HN 0.907 nan 8.190 nan 0.000 0.434 214 D N 3.523 123.946 120.400 0.040 0.000 2.772 214 D HA -0.149 4.491 4.640 0.000 0.000 0.233 214 D C 0.648 176.982 176.300 0.057 0.000 1.143 214 D CA 2.017 56.042 54.000 0.042 0.000 0.700 214 D CB -1.152 39.671 40.800 0.039 0.000 1.076 214 D HN 2.011 nan 8.370 nan 0.000 0.430 215 G N -0.739 108.098 108.800 0.061 0.000 2.274 215 G HA2 0.163 4.123 3.960 0.000 0.000 0.251 215 G HA3 0.163 4.123 3.960 0.000 0.000 0.251 215 G C 1.224 176.182 174.900 0.097 0.000 0.836 215 G CA 1.130 46.271 45.100 0.068 0.000 1.246 215 G HN 1.481 nan 8.290 nan 0.000 0.355 216 G N 0.762 109.656 108.800 0.158 0.000 2.428 216 G HA2 -0.223 3.737 3.960 0.000 0.000 0.199 216 G HA3 -0.223 3.737 3.960 0.000 0.000 0.199 216 G C 0.233 175.380 174.900 0.411 0.000 1.005 216 G CA 0.201 45.439 45.100 0.231 0.000 0.671 216 G HN 0.974 nan 8.290 nan 0.000 0.485 217 N N 0.767 119.635 118.700 0.279 0.000 2.499 217 N HA 0.515 5.255 4.740 0.000 0.000 0.281 217 N C -0.761 174.788 175.510 0.065 0.000 1.098 217 N CA -0.246 52.947 53.050 0.238 0.000 0.979 217 N CB 2.232 40.786 38.487 0.112 0.000 1.121 217 N HN 0.278 nan 8.380 nan 0.000 0.466 218 L N 2.837 123.927 121.223 -0.221 0.000 2.276 218 L HA 0.427 4.767 4.340 0.000 0.000 0.286 218 L C -0.960 175.695 176.870 -0.359 0.000 1.061 218 L CA -0.537 53.956 54.840 -0.579 0.000 0.807 218 L CB 0.747 41.952 42.059 -1.423 0.000 1.177 218 L HN 0.389 nan 8.230 nan 0.000 0.429 219 L N 6.739 127.813 121.223 -0.249 0.000 2.356 219 L HA 0.631 4.971 4.340 0.000 0.000 0.277 219 L C -1.181 175.592 176.870 -0.162 0.000 0.996 219 L CA -0.132 54.604 54.840 -0.173 0.000 0.822 219 L CB 1.456 43.455 42.059 -0.100 0.000 1.256 219 L HN 0.539 nan 8.230 nan 0.000 0.413 220 I N 4.879 125.356 120.570 -0.155 0.000 2.420 220 I HA 0.267 4.437 4.170 0.000 0.000 0.282 220 I C 1.119 177.186 176.117 -0.083 0.000 1.019 220 I CA -0.222 61.006 61.300 -0.120 0.000 1.130 220 I CB 1.806 39.721 38.000 -0.142 0.000 1.262 220 I HN 0.880 nan 8.210 nan 0.000 0.454 221 S N 4.820 120.484 115.700 -0.060 0.000 2.404 221 S HA -0.154 4.316 4.470 0.000 0.000 0.216 221 S C 1.003 175.580 174.600 -0.038 0.000 1.039 221 S CA 0.927 59.100 58.200 -0.044 0.000 1.062 221 S CB -0.223 62.957 63.200 -0.033 0.000 1.046 221 S HN 0.686 nan 8.310 nan 0.000 0.415 222 N N 1.758 120.440 118.700 -0.030 0.000 2.500 222 N HA 0.250 4.990 4.740 0.000 0.000 0.236 222 N C -1.318 174.177 175.510 -0.025 0.000 1.022 222 N CA -0.249 52.786 53.050 -0.024 0.000 0.935 222 N CB 1.104 39.581 38.487 -0.017 0.000 1.147 222 N HN 0.235 nan 8.380 nan 0.000 0.512 223 V N 4.132 124.029 119.914 -0.029 0.000 2.421 223 V HA 0.036 4.156 4.120 0.000 0.000 0.271 223 V C 0.907 176.993 176.094 -0.014 0.000 1.031 223 V CA 0.086 62.370 62.300 -0.027 0.000 1.032 223 V CB 0.026 31.828 31.823 -0.036 0.000 1.009 223 V HN 0.589 nan 8.190 nan 0.000 0.477 224 E N 7.995 128.192 120.200 -0.006 0.000 2.561 224 E HA 0.290 4.640 4.350 0.000 0.000 0.254 224 E C -1.469 175.135 176.600 0.007 0.000 1.213 224 E CA -1.532 54.868 56.400 0.001 0.000 0.995 224 E CB 0.670 30.372 29.700 0.004 0.000 1.233 224 E HN 0.382 nan 8.360 nan 0.000 0.556 225 P HA -0.027 nan 4.420 nan 0.000 0.234 225 P C 1.355 178.667 177.300 0.020 0.000 1.175 225 P CA 0.664 63.772 63.100 0.012 0.000 0.801 225 P CB 0.210 31.915 31.700 0.007 0.000 0.891 226 I N 1.564 122.146 120.570 0.020 0.000 2.454 226 I HA -0.186 3.984 4.170 0.000 0.000 0.254 226 I C 1.010 177.154 176.117 0.046 0.000 1.156 226 I CA 1.705 63.019 61.300 0.024 0.000 1.433 226 I CB -0.882 37.129 38.000 0.018 0.000 1.082 226 I HN -0.251 nan 8.210 nan 0.000 0.432 227 D N 1.058 121.494 120.400 0.061 0.000 2.350 227 D HA -0.089 4.552 4.640 0.000 0.000 0.216 227 D C 0.709 177.116 176.300 0.178 0.000 0.968 227 D CA 0.419 54.491 54.000 0.121 0.000 0.894 227 D CB -0.354 40.488 40.800 0.071 0.000 0.909 227 D HN 0.531 nan 8.370 nan 0.000 0.520 228 E N 0.371 120.634 120.200 0.105 0.000 2.442 228 E HA 0.357 4.707 4.350 0.000 0.000 0.262 228 E C 0.750 177.420 176.600 0.116 0.000 1.004 228 E CA 0.332 56.796 56.400 0.107 0.000 0.928 228 E CB 0.855 30.585 29.700 0.051 0.000 0.937 228 E HN 0.208 nan 8.360 nan 0.000 0.446 229 G N 2.378 111.267 108.800 0.148 0.000 2.359 229 G HA2 -0.053 3.907 3.960 0.000 0.000 0.293 229 G HA3 -0.053 3.907 3.960 0.000 0.000 0.293 229 G C -1.384 173.580 174.900 0.106 0.000 1.300 229 G CA -0.968 44.159 45.100 0.045 0.000 0.888 229 G HN 0.436 nan 8.290 nan 0.000 0.541 230 N N 0.269 118.935 118.700 -0.056 0.000 2.425 230 N HA 0.525 5.266 4.740 0.000 0.000 0.268 230 N C -1.300 174.298 175.510 0.147 0.000 0.991 230 N CA 0.014 53.087 53.050 0.039 0.000 0.931 230 N CB 1.440 39.746 38.487 -0.302 0.000 1.130 230 N HN 0.416 nan 8.380 nan 0.000 0.493 231 Y N 0.947 121.451 120.300 0.339 0.000 2.487 231 Y HA 0.407 4.957 4.550 0.000 0.000 0.337 231 Y C 0.496 176.651 175.900 0.426 0.000 1.076 231 Y CA -0.859 57.495 58.100 0.424 0.000 1.115 231 Y CB 1.946 40.613 38.460 0.344 0.000 1.235 231 Y HN 0.373 nan 8.280 nan 0.000 0.468 232 K N 0.696 121.340 120.400 0.407 0.000 2.562 232 K HA 0.727 5.047 4.320 0.000 0.000 0.267 232 K C -1.675 174.738 176.600 -0.312 0.000 0.938 232 K CA -0.831 55.399 56.287 -0.094 0.000 0.840 232 K CB 1.133 33.266 32.500 -0.610 0.000 1.390 232 K HN 0.749 nan 8.250 nan 0.000 0.428 233 c N 1.189 119.378 118.600 -0.685 0.000 2.454 233 c HA 0.851 5.421 4.570 0.000 0.000 0.336 233 c C -0.044 173.815 174.090 -0.385 0.000 1.189 233 c CA -0.862 54.943 56.329 -0.873 0.000 1.877 233 c CB -0.367 41.244 42.510 -1.498 0.000 2.348 233 c HN 0.819 nan 8.230 nan 0.000 0.508 234 I N 1.811 122.231 120.570 -0.249 0.000 2.689 234 I HA 0.710 4.880 4.170 0.000 0.000 0.299 234 I C 0.275 176.365 176.117 -0.044 0.000 1.059 234 I CA -0.537 60.724 61.300 -0.065 0.000 1.055 234 I CB 1.985 39.940 38.000 -0.075 0.000 1.243 234 I HN 1.012 nan 8.210 nan 0.000 0.425 235 A N 4.929 127.742 122.820 -0.011 0.000 2.401 235 A HA 0.904 5.224 4.320 0.000 0.000 0.310 235 A C -1.150 176.390 177.584 -0.072 0.000 1.075 235 A CA -0.422 51.562 52.037 -0.090 0.000 0.746 235 A CB 1.885 20.752 19.000 -0.222 0.000 1.277 235 A HN 0.754 nan 8.150 nan 0.000 0.425 236 Q N 0.628 120.386 119.800 -0.070 0.000 2.545 236 Q HA 0.569 4.909 4.340 0.000 0.000 0.273 236 Q C -1.468 174.504 176.000 -0.047 0.000 0.975 236 Q CA -0.870 54.901 55.803 -0.053 0.000 0.876 236 Q CB 1.280 29.997 28.738 -0.035 0.000 1.472 236 Q HN 0.860 nan 8.270 nan 0.000 0.389 237 N N 1.054 119.728 118.700 -0.044 0.000 3.418 237 N HA 0.382 5.122 4.740 0.000 0.000 0.316 237 N C 0.257 175.748 175.510 -0.032 0.000 1.601 237 N CA -0.850 52.178 53.050 -0.037 0.000 0.805 237 N CB 0.050 38.511 38.487 -0.044 0.000 1.873 237 N HN 0.622 nan 8.380 nan 0.000 0.615 238 L N -0.123 121.083 121.223 -0.029 0.000 2.021 238 L HA -0.206 4.135 4.340 0.000 0.000 0.215 238 L C 2.111 178.964 176.870 -0.027 0.000 1.074 238 L CA 1.746 56.571 54.840 -0.026 0.000 0.760 238 L CB -0.931 41.111 42.059 -0.028 0.000 0.889 238 L HN 0.385 nan 8.230 nan 0.000 0.433 239 V N -0.718 119.176 119.914 -0.033 0.000 2.380 239 V HA -0.146 3.974 4.120 0.000 0.000 0.251 239 V C 1.361 177.438 176.094 -0.028 0.000 1.063 239 V CA 1.806 64.087 62.300 -0.032 0.000 1.055 239 V CB -1.325 30.474 31.823 -0.039 0.000 0.657 239 V HN 0.742 nan 8.190 nan 0.000 0.455 240 G N -1.815 106.968 108.800 -0.029 0.000 2.439 240 G HA2 0.227 4.187 3.960 0.000 0.000 0.186 240 G HA3 0.227 4.187 3.960 0.000 0.000 0.186 240 G C -0.705 174.179 174.900 -0.027 0.000 1.260 240 G CA 0.112 45.197 45.100 -0.024 0.000 1.020 240 G HN 0.104 nan 8.290 nan 0.000 0.470 241 T N 0.235 114.776 114.554 -0.020 0.000 2.907 241 T HA 0.787 5.137 4.350 0.000 0.000 0.292 241 T C -0.982 173.717 174.700 -0.002 0.000 1.043 241 T CA -0.400 61.690 62.100 -0.017 0.000 1.003 241 T CB 1.941 70.803 68.868 -0.010 0.000 1.084 241 T HN 0.561 nan 8.240 nan 0.000 0.483 242 R N 1.774 122.284 120.500 0.017 0.000 2.538 242 R HA 0.477 4.817 4.340 0.000 0.000 0.292 242 R C -1.066 175.391 176.300 0.263 0.000 1.008 242 R CA -0.523 55.640 56.100 0.106 0.000 0.896 242 R CB 1.358 31.646 30.300 -0.020 0.000 1.187 242 R HN 0.580 nan 8.270 nan 0.000 0.440 243 E N 0.978 121.300 120.200 0.204 0.000 2.199 243 E HA 0.382 4.732 4.350 0.000 0.000 0.269 243 E C -0.576 175.817 176.600 -0.345 0.000 0.899 243 E CA -0.728 55.665 56.400 -0.011 0.000 0.772 243 E CB 2.018 31.654 29.700 -0.107 0.000 1.155 243 E HN 0.652 nan 8.360 nan 0.000 0.408 244 S N 1.269 116.524 115.700 -0.742 0.000 2.652 244 S HA 0.379 4.849 4.470 0.000 0.000 0.270 244 S C 0.420 174.721 174.600 -0.499 0.000 1.243 244 S CA -0.882 56.738 58.200 -0.966 0.000 0.999 244 S CB 1.156 63.744 63.200 -1.020 0.000 0.973 244 S HN 0.449 nan 8.310 nan 0.000 0.544 245 S N 0.357 115.847 115.700 -0.350 0.000 2.634 245 S HA 0.338 4.808 4.470 0.000 0.000 0.261 245 S C -0.610 173.905 174.600 -0.142 0.000 1.271 245 S CA -0.677 57.407 58.200 -0.194 0.000 0.985 245 S CB -0.345 62.802 63.200 -0.089 0.000 0.968 245 S HN 0.690 nan 8.310 nan 0.000 0.568 246 Y N 0.247 120.528 120.300 -0.032 0.000 2.309 246 Y HA 0.480 5.030 4.550 0.000 0.000 0.327 246 Y C 0.656 176.585 175.900 0.048 0.000 1.172 246 Y CA -0.087 58.025 58.100 0.021 0.000 1.280 246 Y CB 0.845 39.317 38.460 0.019 0.000 1.234 246 Y HN 0.900 nan 8.280 nan 0.000 0.512 247 A N 2.434 125.450 122.820 0.326 0.000 2.355 247 A HA 0.782 5.102 4.320 0.000 0.000 0.317 247 A C -0.784 176.943 177.584 0.238 0.000 1.094 247 A CA -0.875 51.294 52.037 0.221 0.000 0.764 247 A CB 0.783 19.896 19.000 0.189 0.000 1.230 247 A HN 0.698 nan 8.150 nan 0.000 0.448 248 K N 1.423 121.913 120.400 0.150 0.000 2.248 248 K HA 0.619 4.939 4.320 0.000 0.000 0.281 248 K C -0.811 175.854 176.600 0.110 0.000 1.054 248 K CA -0.449 55.917 56.287 0.131 0.000 0.903 248 K CB 0.911 33.453 32.500 0.070 0.000 1.077 248 K HN 1.172 nan 8.250 nan 0.000 0.474 249 L N 3.833 125.144 121.223 0.147 0.000 2.255 249 L HA 0.552 4.892 4.340 0.000 0.000 0.289 249 L C -0.660 176.245 176.870 0.059 0.000 1.046 249 L CA -0.887 53.989 54.840 0.060 0.000 0.816 249 L CB 0.499 42.556 42.059 -0.003 0.000 1.197 249 L HN 0.664 nan 8.230 nan 0.000 0.427 250 I N 5.899 126.484 120.570 0.025 0.000 2.354 250 I HA 0.350 4.520 4.170 0.000 0.000 0.292 250 I C -0.576 175.545 176.117 0.007 0.000 0.989 250 I CA -0.941 60.371 61.300 0.020 0.000 1.188 250 I CB 1.760 39.769 38.000 0.015 0.000 1.342 250 I HN 0.221 nan 8.210 nan 0.000 0.457 251 V N 6.661 126.581 119.914 0.010 0.000 2.383 251 V HA 0.511 4.631 4.120 0.000 0.000 0.275 251 V C 0.008 176.103 176.094 0.001 0.000 1.036 251 V CA -0.063 62.238 62.300 0.002 0.000 0.889 251 V CB 0.841 32.667 31.823 0.005 0.000 0.985 251 V HN 0.891 nan 8.190 nan 0.000 0.459 252 Q N 3.514 123.312 119.800 -0.003 0.000 3.085 252 Q HA 0.623 4.963 4.340 0.000 0.000 0.334 252 Q C -2.074 173.923 176.000 -0.004 0.000 0.836 252 Q CA 0.090 55.892 55.803 -0.002 0.000 0.928 252 Q CB 1.532 30.270 28.738 -0.000 0.000 1.436 252 Q HN 1.036 nan 8.270 nan 0.000 0.503 253 V N 0.000 119.912 119.914 -0.003 0.000 2.409 253 V HA 0.000 4.120 4.120 0.000 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556