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 3mwg_1_A DATA FIRST_RESID 54 DATA SEQUENCE KRVVTLYQGA TDVAVSLGVK PVGAVESWTQ KPKFEYIKND LKDTKIVGQE DATA SEQUENCE PAPNLEEISK LKPDLIVASK VRNEKVYDQL SKIAPTVSTD TVFKFKDTTK DATA SEQUENCE LXGKALGKEK EAEDLLKKYD DKVAAFQKDA KAKYKDAWPL KASVVNFRAD DATA SEQUENCE HTRIYAGGYA GEILNDLGFK RNKDLQKQVD NGKDIIQLTS KESIPLXNAD DATA SEQUENCE HIFVVKSDPN AKDAALVKKT ESEWTSSKEW KNLDAVKNNQ VSDDLDEITW DATA SEQUENCE NLAGGYKSSL KLIDDLYEKL NIEKQS 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 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.591 176.600 -0.014 0.000 0.988 54 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 54 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 55 R N 1.969 122.461 120.500 -0.014 0.000 2.235 55 R HA 0.284 4.334 4.340 -0.483 0.000 0.338 55 R C -0.941 175.349 176.300 -0.017 0.000 1.087 55 R CA -0.176 55.915 56.100 -0.016 0.000 0.948 55 R CB 1.746 32.038 30.300 -0.014 0.000 1.099 55 R HN -0.083 nan 8.270 nan 0.000 0.483 56 V N 4.444 124.345 119.914 -0.022 0.000 2.555 56 V HA 0.444 4.275 4.120 -0.483 0.000 0.302 56 V C -0.599 175.476 176.094 -0.031 0.000 1.038 56 V CA -0.719 61.566 62.300 -0.024 0.000 0.887 56 V CB 2.121 33.928 31.823 -0.028 0.000 0.991 56 V HN 0.380 nan 8.190 nan 0.000 0.434 57 V N 5.746 125.643 119.914 -0.029 0.000 2.417 57 V HA 0.544 4.375 4.120 -0.483 0.000 0.291 57 V C 0.187 176.253 176.094 -0.047 0.000 1.024 57 V CA -0.251 62.028 62.300 -0.036 0.000 0.861 57 V CB 1.951 33.758 31.823 -0.026 0.000 0.985 57 V HN 1.033 nan 8.190 nan 0.000 0.436 58 T N 3.157 117.668 114.554 -0.072 0.000 2.779 58 T HA 0.642 4.703 4.350 -0.483 0.000 0.280 58 T C 0.235 174.875 174.700 -0.100 0.000 0.987 58 T CA -0.589 61.442 62.100 -0.116 0.000 0.966 58 T CB 1.292 70.062 68.868 -0.163 0.000 0.933 58 T HN 0.359 nan 8.240 nan 0.000 0.442 59 L N 2.155 123.341 121.223 -0.063 0.000 2.728 59 L HA 0.352 4.402 4.340 -0.483 0.000 0.238 59 L C -0.480 176.479 176.870 0.148 0.000 1.143 59 L CA -0.607 54.250 54.840 0.028 0.000 0.937 59 L CB -0.324 41.779 42.059 0.073 0.000 1.225 59 L HN 0.803 nan 8.230 nan 0.000 0.507 60 Y N -4.481 115.829 120.300 0.017 0.000 2.571 60 Y HA 0.388 4.645 4.550 -0.488 0.000 0.341 60 Y C 0.831 176.775 175.900 0.073 0.000 1.076 60 Y CA -1.245 56.885 58.100 0.050 0.000 1.029 60 Y CB 0.631 39.154 38.460 0.105 0.000 1.308 60 Y HN -0.206 nan 8.280 nan 0.000 0.461 61 Q N 2.048 122.007 119.800 0.264 0.000 2.096 61 Q HA -0.151 3.899 4.340 -0.483 0.000 0.208 61 Q C 1.988 178.100 176.000 0.187 0.000 0.993 61 Q CA 2.288 58.229 55.803 0.230 0.000 0.862 61 Q CB -0.978 28.011 28.738 0.419 0.000 0.915 61 Q HN 1.164 nan 8.270 nan 0.000 0.416 62 G N 0.670 109.642 108.800 0.286 0.000 2.432 62 G HA2 -0.096 3.574 3.960 -0.483 0.000 0.219 62 G HA3 -0.096 3.574 3.960 -0.483 0.000 0.219 62 G C 1.591 176.503 174.900 0.020 0.000 1.135 62 G CA 1.121 46.363 45.100 0.237 0.000 0.767 62 G HN 0.475 nan 8.290 nan 0.000 0.550 63 A N 0.317 122.886 122.820 -0.419 0.000 1.930 63 A HA 0.038 4.068 4.320 -0.483 0.000 0.217 63 A C 2.515 179.973 177.584 -0.211 0.000 1.175 63 A CA 2.273 54.019 52.037 -0.484 0.000 0.627 63 A CB -0.776 17.628 19.000 -0.995 0.000 0.815 63 A HN 0.274 nan 8.150 nan 0.000 0.443 64 T N 0.071 114.529 114.554 -0.160 0.000 2.746 64 T HA -0.160 3.900 4.350 -0.483 0.000 0.267 64 T C 1.784 176.479 174.700 -0.009 0.000 1.039 64 T CA 1.464 63.520 62.100 -0.073 0.000 1.142 64 T CB -0.332 68.505 68.868 -0.052 0.000 0.866 64 T HN 0.646 nan 8.240 nan 0.000 0.444 65 D N 0.893 121.326 120.400 0.056 0.000 2.117 65 D HA -0.085 4.265 4.640 -0.483 0.000 0.198 65 D C 2.204 178.571 176.300 0.111 0.000 0.982 65 D CA 0.852 54.928 54.000 0.127 0.000 0.828 65 D CB -0.141 40.790 40.800 0.218 0.000 0.967 65 D HN 0.217 nan 8.370 nan 0.000 0.464 66 V N 1.644 121.613 119.914 0.092 0.000 2.343 66 V HA -0.224 3.606 4.120 -0.483 0.000 0.247 66 V C 2.843 178.945 176.094 0.015 0.000 1.051 66 V CA 1.757 64.103 62.300 0.077 0.000 1.036 66 V CB -0.943 30.934 31.823 0.089 0.000 0.654 66 V HN 0.294 nan 8.190 nan 0.000 0.451 67 A N -0.111 122.702 122.820 -0.011 0.000 1.865 67 A HA -0.191 3.840 4.320 -0.483 0.000 0.217 67 A C 2.417 179.993 177.584 -0.015 0.000 1.191 67 A CA 2.279 54.301 52.037 -0.024 0.000 0.623 67 A CB -0.828 18.148 19.000 -0.041 0.000 0.826 67 A HN 0.324 nan 8.150 nan 0.000 0.444 68 V N 0.028 119.940 119.914 -0.003 0.000 2.287 68 V HA -0.248 3.583 4.120 -0.483 0.000 0.248 68 V C 2.779 178.881 176.094 0.013 0.000 1.053 68 V CA 2.415 64.717 62.300 0.003 0.000 1.027 68 V CB -0.836 30.992 31.823 0.007 0.000 0.646 68 V HN 0.575 nan 8.190 nan 0.000 0.447 69 S N -0.228 115.489 115.700 0.029 0.000 2.419 69 S HA -0.046 4.134 4.470 -0.483 0.000 0.233 69 S C 1.621 176.180 174.600 -0.067 0.000 1.016 69 S CA 1.176 59.378 58.200 0.003 0.000 0.974 69 S CB -0.279 62.922 63.200 0.002 0.000 0.786 69 S HN 0.490 nan 8.310 nan 0.000 0.492 70 L N 0.717 121.906 121.223 -0.056 0.000 2.612 70 L HA 0.206 4.256 4.340 -0.483 0.000 0.230 70 L C 1.552 178.401 176.870 -0.034 0.000 1.140 70 L CA 0.243 55.049 54.840 -0.057 0.000 0.896 70 L CB -0.461 41.569 42.059 -0.048 0.000 1.065 70 L HN 0.476 nan 8.230 nan 0.000 0.447 71 G N 0.295 109.082 108.800 -0.023 0.000 2.143 71 G HA2 -0.241 3.430 3.960 -0.483 0.000 0.248 71 G HA3 -0.241 3.430 3.960 -0.483 0.000 0.248 71 G C 0.024 174.915 174.900 -0.016 0.000 0.991 71 G CA 0.099 45.190 45.100 -0.015 0.000 0.689 71 G HN 0.143 nan 8.290 nan 0.000 0.522 72 V N 1.582 121.485 119.914 -0.019 0.000 2.378 72 V HA 0.443 4.274 4.120 -0.483 0.000 0.288 72 V C 0.037 176.118 176.094 -0.023 0.000 1.016 72 V CA -1.340 60.948 62.300 -0.020 0.000 0.840 72 V CB 1.763 33.572 31.823 -0.022 0.000 0.994 72 V HN 0.207 nan 8.190 nan 0.000 0.431 73 K N 5.683 126.069 120.400 -0.023 0.000 2.312 73 K HA 0.385 4.415 4.320 -0.483 0.000 0.287 73 K C -2.552 174.029 176.600 -0.032 0.000 1.062 73 K CA -2.009 54.261 56.287 -0.028 0.000 0.934 73 K CB 0.908 33.392 32.500 -0.027 0.000 1.027 73 K HN 0.340 nan 8.250 nan 0.000 0.478 74 P HA -0.017 nan 4.420 nan 0.000 0.271 74 P C 1.107 178.383 177.300 -0.041 0.000 1.216 74 P CA -0.354 62.721 63.100 -0.043 0.000 0.776 74 P CB 0.576 32.244 31.700 -0.054 0.000 0.881 75 V N 0.528 120.420 119.914 -0.036 0.000 2.871 75 V HA 0.271 4.101 4.120 -0.483 0.000 0.256 75 V C 0.777 176.847 176.094 -0.039 0.000 1.082 75 V CA 1.327 63.607 62.300 -0.034 0.000 1.105 75 V CB -0.998 30.809 31.823 -0.027 0.000 0.713 75 V HN 0.578 nan 8.190 nan 0.000 0.473 76 G N -0.998 107.776 108.800 -0.044 0.000 2.682 76 G HA2 0.818 4.488 3.960 -0.483 0.000 0.300 76 G HA3 0.818 4.488 3.960 -0.483 0.000 0.300 76 G C -1.163 173.699 174.900 -0.063 0.000 1.391 76 G CA -0.169 44.900 45.100 -0.051 0.000 0.990 76 G HN 0.944 nan 8.290 nan 0.000 0.501 77 A N 0.397 123.171 122.820 -0.076 0.000 2.587 77 A HA 0.860 4.890 4.320 -0.483 0.000 0.293 77 A C -0.086 177.432 177.584 -0.111 0.000 1.087 77 A CA -0.257 51.724 52.037 -0.092 0.000 0.692 77 A CB 1.270 20.211 19.000 -0.099 0.000 1.291 77 A HN 2.146 nan 8.150 nan 0.000 0.407 78 V N -0.669 119.169 119.914 -0.127 0.000 2.881 78 V HA 0.469 4.300 4.120 -0.483 0.000 0.303 78 V C 0.481 176.432 176.094 -0.237 0.000 1.070 78 V CA -0.416 61.781 62.300 -0.171 0.000 1.074 78 V CB 0.758 32.475 31.823 -0.177 0.000 1.012 78 V HN 1.003 nan 8.190 nan 0.000 0.482 79 E N 2.599 122.638 120.200 -0.269 0.000 2.442 79 E HA 0.134 4.194 4.350 -0.483 0.000 0.262 79 E C 0.527 176.839 176.600 -0.480 0.000 1.004 79 E CA 0.123 56.332 56.400 -0.318 0.000 0.928 79 E CB 0.595 30.134 29.700 -0.269 0.000 0.937 79 E HN 1.100 nan 8.360 nan 0.000 0.446 80 S N 3.096 118.467 115.700 -0.549 0.000 2.573 80 S HA -0.045 4.136 4.470 -0.483 0.000 0.277 80 S C 0.562 174.807 174.600 -0.592 0.000 1.346 80 S CA -0.415 57.252 58.200 -0.889 0.000 1.034 80 S CB 0.446 62.799 63.200 -1.411 0.000 0.879 80 S HN 0.712 nan 8.310 nan 0.000 0.528 81 W N 1.649 122.771 121.300 -0.297 0.000 2.402 81 W HA 0.066 4.469 4.660 -0.428 0.000 0.286 81 W C 1.486 178.017 176.519 0.020 0.000 1.221 81 W CA 0.937 58.279 57.345 -0.006 0.000 1.257 81 W CB -0.212 29.354 29.460 0.176 0.000 1.120 81 W HN 0.959 nan 8.180 nan 0.000 0.551 82 T N -4.433 110.281 114.554 0.267 0.000 2.812 82 T HA 0.325 4.386 4.350 -0.483 0.000 0.294 82 T C -0.143 174.643 174.700 0.144 0.000 1.159 82 T CA -0.776 61.465 62.100 0.235 0.000 1.008 82 T CB 1.569 70.627 68.868 0.317 0.000 1.289 82 T HN 0.096 nan 8.240 nan 0.000 0.514 83 Q N 0.113 119.996 119.800 0.139 0.000 2.453 83 Q HA -0.161 3.890 4.340 -0.483 0.000 0.294 83 Q C -0.581 175.412 176.000 -0.013 0.000 1.295 83 Q CA 0.585 56.451 55.803 0.104 0.000 0.853 83 Q CB -1.417 27.462 28.738 0.234 0.000 1.193 83 Q HN 0.581 nan 8.270 nan 0.000 0.461 84 K N 1.167 121.541 120.400 -0.043 0.000 2.414 84 K HA 0.036 4.067 4.320 -0.483 0.000 0.272 84 K C -1.000 175.553 176.600 -0.079 0.000 0.993 84 K CA -0.512 55.713 56.287 -0.102 0.000 0.964 84 K CB 0.411 32.867 32.500 -0.074 0.000 0.925 84 K HN 0.082 nan 8.250 nan 0.000 0.487 85 P HA 0.050 nan 4.420 nan 0.000 0.257 85 P C -0.811 176.352 177.300 -0.227 0.000 1.241 85 P CA 0.523 63.529 63.100 -0.157 0.000 0.816 85 P CB 0.614 32.241 31.700 -0.121 0.000 1.150 86 K N -0.090 120.191 120.400 -0.198 0.000 2.507 86 K HA 0.378 4.408 4.320 -0.483 0.000 0.251 86 K C -0.797 175.725 176.600 -0.130 0.000 0.943 86 K CA -0.807 55.351 56.287 -0.215 0.000 0.794 86 K CB 1.380 33.797 32.500 -0.138 0.000 1.188 86 K HN -0.268 nan 8.250 nan 0.000 0.428 87 F N 2.642 122.558 119.950 -0.058 0.000 2.629 87 F HA -0.090 4.152 4.527 -0.475 0.000 0.369 87 F C 1.970 177.736 175.800 -0.056 0.000 1.125 87 F CA 0.308 58.309 58.000 0.002 0.000 1.330 87 F CB 0.337 39.403 39.000 0.109 0.000 1.071 87 F HN 0.605 nan 8.300 nan 0.000 0.595 88 E N 2.326 122.677 120.200 0.251 0.000 2.097 88 E HA -0.307 3.753 4.350 -0.483 0.000 0.196 88 E C 2.031 178.694 176.600 0.105 0.000 1.000 88 E CA 2.154 58.638 56.400 0.140 0.000 0.804 88 E CB -0.659 29.131 29.700 0.149 0.000 0.740 88 E HN 0.893 nan 8.360 nan 0.000 0.454 89 Y N -0.449 119.906 120.300 0.092 0.000 2.483 89 Y HA 0.010 4.275 4.550 -0.476 0.000 0.291 89 Y C 1.884 177.820 175.900 0.058 0.000 1.143 89 Y CA 0.835 58.964 58.100 0.049 0.000 1.289 89 Y CB -0.165 38.295 38.460 0.000 0.000 0.983 89 Y HN -0.010 nan 8.280 nan 0.000 0.556 90 I N 0.325 120.517 120.570 -0.631 0.000 4.338 90 I HA 0.035 3.915 4.170 -0.483 0.000 0.329 90 I C 1.923 177.895 176.117 -0.243 0.000 1.378 90 I CA 0.002 60.974 61.300 -0.546 0.000 1.170 90 I CB 0.020 37.486 38.000 -0.890 0.000 1.206 90 I HN 0.212 nan 8.210 nan 0.000 0.432 91 K N 0.089 120.393 120.400 -0.159 0.000 2.209 91 K HA -0.102 3.929 4.320 -0.483 0.000 0.204 91 K C 1.131 177.690 176.600 -0.069 0.000 1.048 91 K CA 1.468 57.698 56.287 -0.095 0.000 0.940 91 K CB -0.322 32.144 32.500 -0.055 0.000 0.729 91 K HN 0.233 nan 8.250 nan 0.000 0.451 92 N N 1.427 120.094 118.700 -0.055 0.000 2.396 92 N HA -0.086 4.364 4.740 -0.483 0.000 0.180 92 N C 0.620 176.108 175.510 -0.037 0.000 1.028 92 N CA 1.030 54.059 53.050 -0.035 0.000 0.893 92 N CB -0.023 38.453 38.487 -0.017 0.000 0.967 92 N HN 0.351 nan 8.380 nan 0.000 0.440 93 D N 0.212 120.581 120.400 -0.053 0.000 2.340 93 D HA 0.079 4.430 4.640 -0.483 0.000 0.220 93 D C 0.723 176.992 176.300 -0.052 0.000 1.039 93 D CA 0.257 54.230 54.000 -0.045 0.000 0.866 93 D CB 0.625 41.398 40.800 -0.046 0.000 0.913 93 D HN 0.258 nan 8.370 nan 0.000 0.523 94 L N 0.494 121.680 121.223 -0.062 0.000 3.218 94 L HA 0.209 4.259 4.340 -0.483 0.000 0.279 94 L C 1.668 178.506 176.870 -0.053 0.000 1.287 94 L CA -0.181 54.621 54.840 -0.063 0.000 1.024 94 L CB 0.572 42.581 42.059 -0.083 0.000 1.409 94 L HN -0.256 nan 8.230 nan 0.000 0.580 95 K N 0.735 121.110 120.400 -0.042 0.000 2.009 95 K HA -0.164 3.867 4.320 -0.483 0.000 0.210 95 K C 0.273 176.852 176.600 -0.035 0.000 1.049 95 K CA 1.906 58.172 56.287 -0.036 0.000 0.929 95 K CB 0.069 32.553 32.500 -0.027 0.000 0.714 95 K HN 0.362 nan 8.250 nan 0.000 0.440 96 D N -0.192 120.188 120.400 -0.033 0.000 2.463 96 D HA 0.038 4.389 4.640 -0.483 0.000 0.224 96 D C -0.831 175.447 176.300 -0.037 0.000 1.174 96 D CA 0.036 54.017 54.000 -0.032 0.000 0.829 96 D CB 0.714 41.499 40.800 -0.026 0.000 0.993 96 D HN -0.046 nan 8.370 nan 0.000 0.497 97 T N 1.193 115.720 114.554 -0.044 0.000 2.853 97 T HA 0.041 4.101 4.350 -0.483 0.000 0.298 97 T C 0.377 175.045 174.700 -0.054 0.000 0.978 97 T CA -0.173 61.897 62.100 -0.051 0.000 1.152 97 T CB 0.731 69.562 68.868 -0.061 0.000 0.914 97 T HN -0.071 nan 8.240 nan 0.000 0.539 98 K N 4.196 124.566 120.400 -0.050 0.000 2.339 98 K HA 0.172 4.203 4.320 -0.483 0.000 0.286 98 K C -0.141 176.422 176.600 -0.063 0.000 1.050 98 K CA -0.471 55.785 56.287 -0.051 0.000 0.956 98 K CB 0.135 32.610 32.500 -0.042 0.000 0.990 98 K HN 0.350 nan 8.250 nan 0.000 0.475 99 I N 6.852 127.380 120.570 -0.071 0.000 2.436 99 I HA -0.033 3.848 4.170 -0.483 0.000 0.289 99 I C 0.913 176.984 176.117 -0.076 0.000 1.083 99 I CA 0.069 61.317 61.300 -0.087 0.000 1.372 99 I CB 0.629 38.570 38.000 -0.098 0.000 1.408 99 I HN 0.583 nan 8.210 nan 0.000 0.516 100 V N 4.036 123.904 119.914 -0.078 0.000 3.331 100 V HA 0.664 4.495 4.120 -0.483 0.000 0.332 100 V C 0.737 176.789 176.094 -0.070 0.000 1.341 100 V CA 0.336 62.597 62.300 -0.064 0.000 1.218 100 V CB -0.744 31.047 31.823 -0.053 0.000 1.152 100 V HN 1.047 nan 8.190 nan 0.000 0.445 101 G N 0.229 108.978 108.800 -0.087 0.000 2.409 101 G HA2 -0.071 3.600 3.960 -0.483 0.000 0.421 101 G HA3 -0.071 3.600 3.960 -0.483 0.000 0.421 101 G C -0.892 173.930 174.900 -0.130 0.000 1.259 101 G CA -0.501 44.545 45.100 -0.090 0.000 1.011 101 G HN 0.532 nan 8.290 nan 0.000 0.497 102 Q N -0.325 119.397 119.800 -0.129 0.000 2.230 102 Q HA 0.394 4.444 4.340 -0.483 0.000 0.248 102 Q C 1.214 177.100 176.000 -0.190 0.000 0.915 102 Q CA -0.121 55.566 55.803 -0.194 0.000 0.900 102 Q CB 2.068 30.724 28.738 -0.138 0.000 1.229 102 Q HN 0.752 nan 8.270 nan 0.000 0.439 103 E N 2.265 122.274 120.200 -0.318 0.000 2.130 103 E HA -0.195 3.865 4.350 -0.483 0.000 0.196 103 E C -0.894 175.688 176.600 -0.029 0.000 0.998 103 E CA 1.258 57.543 56.400 -0.192 0.000 0.806 103 E CB -0.344 29.176 29.700 -0.300 0.000 0.738 103 E HN 0.462 nan 8.360 nan 0.000 0.459 104 P HA -0.044 nan 4.420 nan 0.000 0.222 104 P C -0.598 176.715 177.300 0.023 0.000 1.147 104 P CA 1.410 64.555 63.100 0.075 0.000 0.790 104 P CB 0.354 32.126 31.700 0.120 0.000 0.780 105 A N -1.154 121.661 122.820 -0.009 0.000 3.200 105 A HA 0.351 4.382 4.320 -0.483 0.000 0.274 105 A C -2.746 174.819 177.584 -0.032 0.000 1.220 105 A CA -0.861 51.166 52.037 -0.016 0.000 0.904 105 A CB 0.015 19.011 19.000 -0.006 0.000 1.415 105 A HN -0.071 nan 8.150 nan 0.000 0.630 106 P HA 0.062 nan 4.420 nan 0.000 0.272 106 P C -0.551 176.728 177.300 -0.034 0.000 1.223 106 P CA -0.201 62.872 63.100 -0.044 0.000 0.784 106 P CB 0.721 32.397 31.700 -0.039 0.000 0.923 107 N N 2.261 120.939 118.700 -0.036 0.000 2.401 107 N HA 0.025 4.476 4.740 -0.483 0.000 0.255 107 N C 0.945 176.442 175.510 -0.023 0.000 1.110 107 N CA -0.212 52.822 53.050 -0.028 0.000 0.949 107 N CB 0.257 38.726 38.487 -0.030 0.000 1.110 107 N HN 0.130 nan 8.380 nan 0.000 0.490 108 L N 3.658 124.871 121.223 -0.017 0.000 2.093 108 L HA -0.064 3.987 4.340 -0.483 0.000 0.208 108 L C 2.243 179.107 176.870 -0.010 0.000 1.085 108 L CA 1.349 56.182 54.840 -0.012 0.000 0.755 108 L CB -0.972 41.082 42.059 -0.007 0.000 0.904 108 L HN 0.623 nan 8.230 nan 0.000 0.435 109 E N -0.100 120.093 120.200 -0.011 0.000 2.051 109 E HA -0.206 3.854 4.350 -0.483 0.000 0.192 109 E C 2.024 178.616 176.600 -0.014 0.000 0.991 109 E CA 1.293 57.686 56.400 -0.011 0.000 0.799 109 E CB -0.013 29.681 29.700 -0.011 0.000 0.748 109 E HN 0.347 nan 8.360 nan 0.000 0.449 110 E N 0.252 120.441 120.200 -0.018 0.000 2.085 110 E HA -0.182 3.878 4.350 -0.483 0.000 0.194 110 E C 2.357 178.944 176.600 -0.021 0.000 0.994 110 E CA 1.219 57.606 56.400 -0.022 0.000 0.801 110 E CB -0.346 29.336 29.700 -0.029 0.000 0.743 110 E HN 0.457 nan 8.360 nan 0.000 0.453 111 I N 0.776 121.334 120.570 -0.020 0.000 2.179 111 I HA -0.253 3.628 4.170 -0.483 0.000 0.242 111 I C 2.701 178.811 176.117 -0.011 0.000 1.088 111 I CA 1.068 62.358 61.300 -0.017 0.000 1.357 111 I CB -0.321 37.672 38.000 -0.012 0.000 1.051 111 I HN 0.030 nan 8.210 nan 0.000 0.409 112 S N 0.806 116.501 115.700 -0.009 0.000 2.359 112 S HA -0.215 3.965 4.470 -0.483 0.000 0.224 112 S C 2.056 176.651 174.600 -0.008 0.000 1.035 112 S CA 1.501 59.697 58.200 -0.006 0.000 1.018 112 S CB -0.142 63.055 63.200 -0.004 0.000 0.876 112 S HN 0.307 nan 8.310 nan 0.000 0.448 113 K N 0.395 120.789 120.400 -0.011 0.000 2.152 113 K HA -0.014 4.016 4.320 -0.483 0.000 0.206 113 K C 1.820 178.413 176.600 -0.013 0.000 1.048 113 K CA 1.163 57.443 56.287 -0.011 0.000 0.933 113 K CB -0.321 32.171 32.500 -0.013 0.000 0.721 113 K HN 0.414 nan 8.250 nan 0.000 0.447 114 L N 1.028 122.242 121.223 -0.015 0.000 2.551 114 L HA -0.046 4.005 4.340 -0.483 0.000 0.228 114 L C -0.036 176.826 176.870 -0.013 0.000 1.153 114 L CA 0.252 55.083 54.840 -0.016 0.000 0.851 114 L CB -0.222 41.825 42.059 -0.020 0.000 0.959 114 L HN 0.087 nan 8.230 nan 0.000 0.451 115 K N -0.511 119.883 120.400 -0.010 0.000 3.490 115 K HA -0.158 3.873 4.320 -0.483 0.000 0.273 115 K C -2.235 174.360 176.600 -0.008 0.000 0.916 115 K CA 0.223 56.506 56.287 -0.008 0.000 0.718 115 K CB -1.749 30.747 32.500 -0.007 0.000 1.477 115 K HN 0.262 nan 8.250 nan 0.000 0.452 116 P HA 0.126 nan 4.420 nan 0.000 0.274 116 P C 0.347 177.644 177.300 -0.005 0.000 1.237 116 P CA -0.156 62.939 63.100 -0.008 0.000 0.793 116 P CB 0.679 32.375 31.700 -0.008 0.000 0.977 117 D N -0.188 120.208 120.400 -0.006 0.000 2.327 117 D HA 0.118 4.469 4.640 -0.483 0.000 0.205 117 D C 0.345 176.644 176.300 -0.002 0.000 0.989 117 D CA 0.884 54.882 54.000 -0.004 0.000 0.873 117 D CB 0.364 41.160 40.800 -0.006 0.000 0.955 117 D HN 0.148 nan 8.370 nan 0.000 0.515 118 L N 0.575 121.796 121.223 -0.002 0.000 2.513 118 L HA 0.403 4.453 4.340 -0.483 0.000 0.261 118 L C -1.865 175.006 176.870 0.003 0.000 0.945 118 L CA -0.524 54.317 54.840 0.002 0.000 0.848 118 L CB 2.456 44.514 42.059 -0.002 0.000 1.334 118 L HN -0.259 nan 8.230 nan 0.000 0.407 119 I N 4.948 125.528 120.570 0.016 0.000 2.404 119 I HA 0.497 4.377 4.170 -0.483 0.000 0.293 119 I C -0.774 175.366 176.117 0.038 0.000 0.992 119 I CA -1.002 60.312 61.300 0.022 0.000 1.149 119 I CB 2.017 40.040 38.000 0.037 0.000 1.315 119 I HN 0.261 nan 8.210 nan 0.000 0.446 120 V N 6.105 126.032 119.914 0.023 0.000 2.328 120 V HA 0.647 4.477 4.120 -0.483 0.000 0.278 120 V C 0.407 176.568 176.094 0.112 0.000 1.021 120 V CA -0.297 62.030 62.300 0.045 0.000 0.838 120 V CB 0.974 32.773 31.823 -0.041 0.000 0.999 120 V HN 0.855 nan 8.190 nan 0.000 0.447 121 A N 4.336 127.282 122.820 0.210 0.000 2.309 121 A HA 1.012 5.042 4.320 -0.483 0.000 0.317 121 A C 0.045 177.830 177.584 0.336 0.000 1.134 121 A CA -0.367 51.822 52.037 0.253 0.000 0.866 121 A CB 1.833 20.969 19.000 0.227 0.000 1.329 121 A HN 0.983 nan 8.150 nan 0.000 0.477 122 S N -0.921 114.896 115.700 0.194 0.000 2.570 122 S HA 0.450 4.630 4.470 -0.483 0.000 0.286 122 S C 0.459 175.074 174.600 0.025 0.000 1.099 122 S CA -0.334 57.896 58.200 0.050 0.000 0.913 122 S CB 1.821 64.877 63.200 -0.239 0.000 1.085 122 S HN 0.830 nan 8.310 nan 0.000 0.480 123 K N 0.620 121.064 120.400 0.072 0.000 2.057 123 K HA -0.045 3.985 4.320 -0.483 0.000 0.206 123 K C 1.803 178.389 176.600 -0.024 0.000 1.050 123 K CA 1.531 57.868 56.287 0.085 0.000 0.935 123 K CB -0.384 32.195 32.500 0.132 0.000 0.715 123 K HN 0.499 nan 8.250 nan 0.000 0.439 124 V N 1.305 121.201 119.914 -0.031 0.000 2.490 124 V HA -0.180 3.651 4.120 -0.483 0.000 0.250 124 V C 2.043 178.130 176.094 -0.013 0.000 1.061 124 V CA 1.588 63.879 62.300 -0.015 0.000 1.064 124 V CB -0.279 31.543 31.823 -0.002 0.000 0.670 124 V HN 0.351 nan 8.190 nan 0.000 0.461 125 R N 0.258 120.742 120.500 -0.027 0.000 2.128 125 R HA 0.176 4.227 4.340 -0.483 0.000 0.211 125 R C 1.389 177.645 176.300 -0.073 0.000 1.067 125 R CA 1.367 57.462 56.100 -0.008 0.000 1.010 125 R CB -0.825 29.498 30.300 0.039 0.000 0.922 125 R HN 0.659 nan 8.270 nan 0.000 0.457 126 N N 0.328 118.928 118.700 -0.168 0.000 2.177 126 N HA 0.037 4.488 4.740 -0.483 0.000 0.218 126 N C 0.958 176.137 175.510 -0.551 0.000 1.182 126 N CA -0.113 52.763 53.050 -0.289 0.000 0.882 126 N CB 0.805 39.132 38.487 -0.268 0.000 1.052 126 N HN 0.176 nan 8.380 nan 0.000 0.519 127 E N 2.039 121.965 120.200 -0.458 0.000 2.147 127 E HA -0.218 3.843 4.350 -0.483 0.000 0.199 127 E C 1.008 177.463 176.600 -0.242 0.000 1.005 127 E CA 1.242 57.403 56.400 -0.400 0.000 0.810 127 E CB 0.204 29.847 29.700 -0.095 0.000 0.736 127 E HN 0.263 nan 8.360 nan 0.000 0.460 128 K N -0.130 120.174 120.400 -0.160 0.000 2.444 128 K HA 0.001 4.031 4.320 -0.483 0.000 0.193 128 K C 1.200 177.763 176.600 -0.061 0.000 1.024 128 K CA 0.740 56.986 56.287 -0.069 0.000 1.077 128 K CB 0.984 33.462 32.500 -0.038 0.000 0.833 128 K HN 0.191 nan 8.250 nan 0.000 0.517 129 V N -3.550 116.290 119.914 -0.123 0.000 3.252 129 V HA 0.135 3.965 4.120 -0.483 0.000 0.320 129 V C 1.112 177.205 176.094 -0.001 0.000 1.459 129 V CA -0.371 61.895 62.300 -0.056 0.000 1.095 129 V CB -0.697 31.093 31.823 -0.056 0.000 0.997 129 V HN -0.007 nan 8.190 nan 0.000 0.469 130 Y N 3.414 123.723 120.300 0.015 0.000 2.151 130 Y HA -0.218 4.043 4.550 -0.483 0.000 0.284 130 Y C 2.599 178.505 175.900 0.011 0.000 1.166 130 Y CA 2.180 60.288 58.100 0.015 0.000 1.163 130 Y CB -0.464 38.004 38.460 0.014 0.000 0.974 130 Y HN 0.610 nan 8.280 nan 0.000 0.511 131 D N -0.408 120.099 120.400 0.179 0.000 2.182 131 D HA -0.212 4.139 4.640 -0.483 0.000 0.201 131 D C 1.551 177.893 176.300 0.069 0.000 0.986 131 D CA 1.554 55.612 54.000 0.097 0.000 0.847 131 D CB -0.520 40.322 40.800 0.070 0.000 0.942 131 D HN 0.467 nan 8.370 nan 0.000 0.467 132 Q N -0.093 119.744 119.800 0.062 0.000 2.123 132 Q HA 0.122 4.172 4.340 -0.483 0.000 0.196 132 Q C 2.756 178.782 176.000 0.043 0.000 0.958 132 Q CA 0.284 56.111 55.803 0.039 0.000 0.841 132 Q CB 0.150 28.902 28.738 0.023 0.000 0.915 132 Q HN 0.293 nan 8.270 nan 0.000 0.455 133 L N 0.835 122.094 121.223 0.060 0.000 2.042 133 L HA -0.185 3.865 4.340 -0.483 0.000 0.210 133 L C 2.526 179.434 176.870 0.063 0.000 1.076 133 L CA 1.536 56.414 54.840 0.063 0.000 0.749 133 L CB -0.602 41.514 42.059 0.095 0.000 0.893 133 L HN 0.278 nan 8.230 nan 0.000 0.432 134 S N -1.148 114.598 115.700 0.077 0.000 2.522 134 S HA -0.085 4.095 4.470 -0.483 0.000 0.227 134 S C 1.786 176.406 174.600 0.033 0.000 0.986 134 S CA 0.339 58.571 58.200 0.054 0.000 0.929 134 S CB -0.106 63.124 63.200 0.050 0.000 0.769 134 S HN 0.329 nan 8.310 nan 0.000 0.529 135 K N 0.794 121.213 120.400 0.033 0.000 2.155 135 K HA 0.223 4.253 4.320 -0.483 0.000 0.203 135 K C 1.673 178.284 176.600 0.017 0.000 1.052 135 K CA 1.212 57.512 56.287 0.021 0.000 0.948 135 K CB -0.206 32.306 32.500 0.020 0.000 0.728 135 K HN 0.436 nan 8.250 nan 0.000 0.448 136 I N -0.009 120.573 120.570 0.019 0.000 2.494 136 I HA -0.033 3.848 4.170 -0.483 0.000 0.250 136 I C 0.603 176.727 176.117 0.012 0.000 1.112 136 I CA 0.091 61.399 61.300 0.013 0.000 1.438 136 I CB 0.369 38.376 38.000 0.012 0.000 1.111 136 I HN 0.005 nan 8.210 nan 0.000 0.431 137 A N -0.407 122.422 122.820 0.016 0.000 2.608 137 A HA 0.583 4.613 4.320 -0.483 0.000 0.292 137 A C -2.728 174.867 177.584 0.018 0.000 1.066 137 A CA -1.094 50.951 52.037 0.013 0.000 0.676 137 A CB 0.332 19.338 19.000 0.009 0.000 1.277 137 A HN -0.207 nan 8.150 nan 0.000 0.413 138 P HA 0.191 nan 4.420 nan 0.000 0.261 138 P C -0.423 176.890 177.300 0.021 0.000 1.173 138 P CA 0.938 64.045 63.100 0.012 0.000 0.760 138 P CB 0.400 32.103 31.700 0.005 0.000 0.783 139 T N 2.700 117.270 114.554 0.028 0.000 2.824 139 T HA 0.493 4.554 4.350 -0.483 0.000 0.282 139 T C -0.088 174.637 174.700 0.042 0.000 0.993 139 T CA -0.539 61.593 62.100 0.053 0.000 0.967 139 T CB 0.966 69.890 68.868 0.093 0.000 0.960 139 T HN 0.193 nan 8.240 nan 0.000 0.441 140 V N 0.453 120.403 119.914 0.059 0.000 2.881 140 V HA 0.989 4.820 4.120 -0.483 0.000 0.316 140 V C -0.148 176.016 176.094 0.117 0.000 1.070 140 V CA -0.800 61.534 62.300 0.056 0.000 0.976 140 V CB 1.941 33.789 31.823 0.041 0.000 1.038 140 V HN 0.803 nan 8.190 nan 0.000 0.446 141 S N 0.855 116.619 115.700 0.106 0.000 2.536 141 S HA 0.792 4.973 4.470 -0.483 0.000 0.271 141 S C -0.418 174.253 174.600 0.119 0.000 1.134 141 S CA 0.048 58.350 58.200 0.170 0.000 0.897 141 S CB 1.915 65.229 63.200 0.190 0.000 1.094 141 S HN 1.524 nan 8.310 nan 0.000 0.473 142 T N 1.142 115.775 114.554 0.133 0.000 2.940 142 T HA 0.485 4.546 4.350 -0.483 0.000 0.288 142 T C 0.241 174.928 174.700 -0.022 0.000 1.033 142 T CA -0.703 61.419 62.100 0.036 0.000 1.033 142 T CB 1.172 70.057 68.868 0.028 0.000 1.079 142 T HN 0.442 nan 8.240 nan 0.000 0.496 143 D N 1.228 121.592 120.400 -0.061 0.000 2.144 143 D HA 0.023 4.373 4.640 -0.483 0.000 0.200 143 D C 1.433 177.649 176.300 -0.140 0.000 0.978 143 D CA 1.567 55.529 54.000 -0.064 0.000 0.833 143 D CB -0.059 40.707 40.800 -0.056 0.000 0.961 143 D HN 0.835 nan 8.370 nan 0.000 0.470 144 T N -2.637 111.753 114.554 -0.273 0.000 2.910 144 T HA 0.406 4.466 4.350 -0.483 0.000 0.287 144 T C 1.087 175.468 174.700 -0.531 0.000 1.050 144 T CA -0.504 61.360 62.100 -0.394 0.000 1.011 144 T CB 2.065 70.470 68.868 -0.771 0.000 1.195 144 T HN -0.130 nan 8.240 nan 0.000 0.540 145 V N -0.676 118.986 119.914 -0.420 0.000 3.650 145 V HA 0.323 4.153 4.120 -0.483 0.000 0.271 145 V C 1.178 177.293 176.094 0.036 0.000 1.281 145 V CA 0.517 62.520 62.300 -0.494 0.000 1.120 145 V CB -1.433 30.293 31.823 -0.162 0.000 0.856 145 V HN 0.851 nan 8.190 nan 0.000 0.443 146 F N -0.575 119.446 119.950 0.119 0.000 2.706 146 F HA 0.558 4.813 4.527 -0.454 0.000 0.308 146 F C 0.935 176.933 175.800 0.331 0.000 1.095 146 F CA -0.954 57.232 58.000 0.310 0.000 1.244 146 F CB -0.109 39.079 39.000 0.314 0.000 1.063 146 F HN -0.110 nan 8.300 nan 0.000 0.582 147 K N 2.416 122.745 120.400 -0.119 0.000 2.307 147 K HA 0.131 4.162 4.320 -0.483 0.000 0.240 147 K C 0.628 177.220 176.600 -0.014 0.000 1.214 147 K CA -0.414 55.814 56.287 -0.098 0.000 1.149 147 K CB -0.436 31.899 32.500 -0.274 0.000 1.668 147 K HN 0.449 nan 8.250 nan 0.000 0.314 148 F N 0.488 120.502 119.950 0.107 0.000 2.333 148 F HA -0.144 4.092 4.527 -0.484 0.000 0.300 148 F C 1.232 177.067 175.800 0.058 0.000 1.083 148 F CA 0.867 58.945 58.000 0.129 0.000 1.395 148 F CB -0.145 38.965 39.000 0.182 0.000 1.056 148 F HN 0.058 nan 8.300 nan 0.000 0.529 149 K N 0.571 120.475 120.400 -0.827 0.000 2.057 149 K HA -0.124 3.906 4.320 -0.483 0.000 0.206 149 K C 1.560 178.047 176.600 -0.189 0.000 1.050 149 K CA 1.546 57.521 56.287 -0.520 0.000 0.935 149 K CB -0.379 31.776 32.500 -0.574 0.000 0.715 149 K HN 0.262 nan 8.250 nan 0.000 0.439 150 D N 0.338 120.648 120.400 -0.151 0.000 2.144 150 D HA -0.098 4.252 4.640 -0.483 0.000 0.200 150 D C 1.824 178.128 176.300 0.007 0.000 0.978 150 D CA 1.202 55.165 54.000 -0.062 0.000 0.833 150 D CB -0.381 40.379 40.800 -0.067 0.000 0.961 150 D HN 0.123 nan 8.370 nan 0.000 0.470 151 T N 0.338 114.929 114.554 0.061 0.000 2.737 151 T HA -0.103 3.958 4.350 -0.483 0.000 0.265 151 T C 2.040 176.791 174.700 0.085 0.000 1.038 151 T CA 1.640 63.822 62.100 0.137 0.000 1.144 151 T CB -0.477 68.546 68.868 0.258 0.000 0.866 151 T HN 0.148 nan 8.240 nan 0.000 0.434 152 T N 2.017 116.621 114.554 0.083 0.000 2.684 152 T HA -0.087 3.974 4.350 -0.483 0.000 0.267 152 T C 2.047 176.756 174.700 0.014 0.000 1.036 152 T CA 1.196 63.328 62.100 0.053 0.000 1.148 152 T CB -0.180 68.736 68.868 0.079 0.000 0.863 152 T HN 0.397 nan 8.240 nan 0.000 0.436 153 K N 0.186 120.587 120.400 0.003 0.000 2.002 153 K HA 0.027 4.058 4.320 -0.483 0.000 0.209 153 K C 1.212 177.813 176.600 0.002 0.000 1.048 153 K CA 0.338 56.622 56.287 -0.004 0.000 0.930 153 K CB -0.514 31.979 32.500 -0.013 0.000 0.714 153 K HN 0.155 nan 8.250 nan 0.000 0.438 157 K N 1.397 121.794 120.400 -0.005 0.000 2.009 157 K HA 0.178 4.208 4.320 -0.483 0.000 0.210 157 K C 2.729 179.326 176.600 -0.004 0.000 1.049 157 K CA 2.053 58.337 56.287 -0.004 0.000 0.929 157 K CB -0.423 32.075 32.500 -0.003 0.000 0.714 157 K HN 0.364 nan 8.250 nan 0.000 0.440 158 A N 0.097 122.916 122.820 -0.003 0.000 1.972 158 A HA -0.076 3.954 4.320 -0.483 0.000 0.219 158 A C 1.818 179.399 177.584 -0.005 0.000 1.169 158 A CA 1.277 53.313 52.037 -0.002 0.000 0.635 158 A CB -0.403 18.598 19.000 0.002 0.000 0.810 158 A HN 0.235 nan 8.150 nan 0.000 0.446 159 L N -1.200 120.018 121.223 -0.008 0.000 2.607 159 L HA 0.247 4.298 4.340 -0.483 0.000 0.228 159 L C 1.464 178.328 176.870 -0.010 0.000 1.123 159 L CA 0.367 55.201 54.840 -0.010 0.000 0.890 159 L CB -0.044 42.006 42.059 -0.014 0.000 1.103 159 L HN 0.515 nan 8.230 nan 0.000 0.468 160 G N 0.927 109.722 108.800 -0.009 0.000 2.249 160 G HA2 -0.281 3.390 3.960 -0.483 0.000 0.273 160 G HA3 -0.281 3.390 3.960 -0.483 0.000 0.273 160 G C 0.506 175.400 174.900 -0.010 0.000 1.036 160 G CA 0.167 45.262 45.100 -0.008 0.000 0.824 160 G HN 0.276 nan 8.290 nan 0.000 0.504 161 K N -0.174 120.219 120.400 -0.013 0.000 3.010 161 K HA 0.208 4.238 4.320 -0.483 0.000 0.211 161 K C 1.373 177.963 176.600 -0.017 0.000 1.146 161 K CA -0.190 56.087 56.287 -0.016 0.000 1.070 161 K CB 0.441 32.928 32.500 -0.022 0.000 0.908 161 K HN 0.609 nan 8.250 nan 0.000 0.463 162 E N 0.622 120.815 120.200 -0.012 0.000 2.077 162 E HA -0.210 3.850 4.350 -0.483 0.000 0.193 162 E C 1.651 178.246 176.600 -0.009 0.000 0.989 162 E CA 1.216 57.611 56.400 -0.010 0.000 0.800 162 E CB 0.189 29.886 29.700 -0.006 0.000 0.746 162 E HN 0.034 nan 8.360 nan 0.000 0.452 163 K N 1.624 122.019 120.400 -0.008 0.000 2.057 163 K HA -0.179 3.851 4.320 -0.483 0.000 0.207 163 K C 1.756 178.349 176.600 -0.012 0.000 1.049 163 K CA 1.473 57.756 56.287 -0.006 0.000 0.931 163 K CB -0.043 32.454 32.500 -0.004 0.000 0.714 163 K HN -0.052 nan 8.250 nan 0.000 0.440 164 E N 0.075 120.262 120.200 -0.021 0.000 2.058 164 E HA -0.129 3.931 4.350 -0.483 0.000 0.194 164 E C 1.916 178.483 176.600 -0.055 0.000 0.997 164 E CA 1.626 58.004 56.400 -0.036 0.000 0.801 164 E CB -0.462 29.214 29.700 -0.040 0.000 0.746 164 E HN 0.415 nan 8.360 nan 0.000 0.450 165 A N 0.911 123.702 122.820 -0.048 0.000 1.883 165 A HA -0.289 3.741 4.320 -0.483 0.000 0.217 165 A C 2.042 179.610 177.584 -0.026 0.000 1.186 165 A CA 1.917 53.923 52.037 -0.050 0.000 0.624 165 A CB -0.595 18.388 19.000 -0.028 0.000 0.822 165 A HN 0.231 nan 8.150 nan 0.000 0.444 166 E N -0.328 119.867 120.200 -0.007 0.000 2.110 166 E HA -0.183 3.877 4.350 -0.483 0.000 0.193 166 E C 1.512 178.127 176.600 0.026 0.000 0.988 166 E CA 1.184 57.593 56.400 0.014 0.000 0.804 166 E CB -0.139 29.568 29.700 0.013 0.000 0.745 166 E HN 0.555 nan 8.360 nan 0.000 0.458 167 D N 0.558 120.964 120.400 0.011 0.000 2.117 167 D HA -0.136 4.215 4.640 -0.483 0.000 0.198 167 D C 2.096 178.419 176.300 0.039 0.000 0.982 167 D CA 0.750 54.764 54.000 0.023 0.000 0.828 167 D CB -0.225 40.579 40.800 0.007 0.000 0.967 167 D HN 0.162 nan 8.370 nan 0.000 0.464 168 L N 0.289 121.493 121.223 -0.032 0.000 1.989 168 L HA -0.188 3.862 4.340 -0.483 0.000 0.211 168 L C 2.584 179.578 176.870 0.205 0.000 1.071 168 L CA 0.978 55.757 54.840 -0.101 0.000 0.749 168 L CB -0.489 41.258 42.059 -0.519 0.000 0.890 168 L HN 0.049 nan 8.230 nan 0.000 0.431 169 L N -0.384 120.942 121.223 0.172 0.000 2.156 169 L HA -0.188 3.863 4.340 -0.483 0.000 0.208 169 L C 2.656 179.688 176.870 0.270 0.000 1.095 169 L CA 1.024 56.030 54.840 0.276 0.000 0.770 169 L CB -0.483 41.667 42.059 0.151 0.000 0.914 169 L HN 0.247 nan 8.230 nan 0.000 0.439 170 K N 1.065 121.568 120.400 0.173 0.000 2.026 170 K HA -0.264 3.767 4.320 -0.483 0.000 0.208 170 K C 2.237 178.931 176.600 0.157 0.000 1.048 170 K CA 1.701 58.069 56.287 0.136 0.000 0.929 170 K CB -0.001 32.552 32.500 0.087 0.000 0.713 170 K HN 0.068 nan 8.250 nan 0.000 0.439 171 K N -0.460 120.059 120.400 0.199 0.000 2.057 171 K HA -0.227 3.803 4.320 -0.483 0.000 0.207 171 K C 2.176 178.917 176.600 0.236 0.000 1.049 171 K CA 1.584 57.995 56.287 0.206 0.000 0.931 171 K CB -0.357 32.294 32.500 0.253 0.000 0.714 171 K HN 0.250 nan 8.250 nan 0.000 0.440 172 Y N 1.827 122.266 120.300 0.233 0.000 2.145 172 Y HA -0.236 4.024 4.550 -0.484 0.000 0.286 172 Y C 1.660 177.637 175.900 0.128 0.000 1.145 172 Y CA 2.042 60.251 58.100 0.182 0.000 1.148 172 Y CB -0.235 38.409 38.460 0.307 0.000 0.981 172 Y HN 0.196 nan 8.280 nan 0.000 0.507 173 D N 0.142 120.589 120.400 0.079 0.000 2.117 173 D HA -0.170 4.181 4.640 -0.483 0.000 0.197 173 D C 1.719 177.980 176.300 -0.064 0.000 0.987 173 D CA 1.601 55.580 54.000 -0.035 0.000 0.829 173 D CB -0.354 40.490 40.800 0.073 0.000 0.961 173 D HN 0.439 nan 8.370 nan 0.000 0.460 174 D N 0.466 120.865 120.400 -0.003 0.000 2.097 174 D HA -0.132 4.218 4.640 -0.483 0.000 0.195 174 D C 1.923 178.217 176.300 -0.010 0.000 0.989 174 D CA 0.835 54.839 54.000 0.006 0.000 0.827 174 D CB -0.164 40.656 40.800 0.034 0.000 0.966 174 D HN 0.193 nan 8.370 nan 0.000 0.456 175 K N 0.521 120.903 120.400 -0.030 0.000 2.057 175 K HA -0.104 3.927 4.320 -0.483 0.000 0.207 175 K C 2.032 178.617 176.600 -0.024 0.000 1.049 175 K CA 0.656 56.938 56.287 -0.008 0.000 0.931 175 K CB 0.014 32.501 32.500 -0.022 0.000 0.714 175 K HN -0.070 nan 8.250 nan 0.000 0.440 176 V N 1.099 120.891 119.914 -0.203 0.000 2.261 176 V HA -0.281 3.549 4.120 -0.483 0.000 0.246 176 V C 2.380 178.477 176.094 0.005 0.000 1.047 176 V CA 2.100 64.295 62.300 -0.174 0.000 1.015 176 V CB -0.749 30.852 31.823 -0.371 0.000 0.642 176 V HN 0.480 nan 8.190 nan 0.000 0.446 177 A N -0.091 122.721 122.820 -0.014 0.000 1.908 177 A HA -0.147 3.883 4.320 -0.483 0.000 0.218 177 A C 2.416 180.019 177.584 0.031 0.000 1.181 177 A CA 2.246 54.294 52.037 0.017 0.000 0.627 177 A CB -0.843 18.162 19.000 0.008 0.000 0.818 177 A HN 0.596 nan 8.150 nan 0.000 0.445 178 A N -1.321 121.530 122.820 0.052 0.000 1.902 178 A HA -0.048 3.982 4.320 -0.483 0.000 0.217 178 A C 2.065 179.708 177.584 0.098 0.000 1.181 178 A CA 1.572 53.650 52.037 0.068 0.000 0.623 178 A CB -0.708 18.345 19.000 0.088 0.000 0.818 178 A HN 0.703 nan 8.150 nan 0.000 0.443 179 F N 0.692 120.644 119.950 0.004 0.000 2.134 179 F HA -0.207 4.035 4.527 -0.473 0.000 0.299 179 F C 2.541 178.192 175.800 -0.248 0.000 1.097 179 F CA 2.186 60.113 58.000 -0.123 0.000 1.264 179 F CB -0.278 38.609 39.000 -0.189 0.000 1.001 179 F HN 0.291 nan 8.300 nan 0.000 0.479 180 Q N 0.371 120.157 119.800 -0.023 0.000 2.096 180 Q HA -0.244 3.806 4.340 -0.483 0.000 0.204 180 Q C 2.193 177.967 176.000 -0.377 0.000 0.982 180 Q CA 2.029 57.729 55.803 -0.171 0.000 0.850 180 Q CB -0.273 28.501 28.738 0.060 0.000 0.901 180 Q HN 0.483 nan 8.270 nan 0.000 0.422 181 K N 0.500 120.765 120.400 -0.225 0.000 2.026 181 K HA -0.154 3.877 4.320 -0.483 0.000 0.208 181 K C 1.752 178.165 176.600 -0.311 0.000 1.048 181 K CA 1.453 57.613 56.287 -0.212 0.000 0.929 181 K CB -0.024 32.412 32.500 -0.107 0.000 0.713 181 K HN 0.163 nan 8.250 nan 0.000 0.439 182 D N 0.615 120.817 120.400 -0.331 0.000 2.117 182 D HA -0.131 4.220 4.640 -0.483 0.000 0.197 182 D C 1.866 177.816 176.300 -0.584 0.000 0.987 182 D CA 1.322 55.115 54.000 -0.345 0.000 0.829 182 D CB -0.162 40.551 40.800 -0.144 0.000 0.961 182 D HN 0.221 nan 8.370 nan 0.000 0.460 183 A N 0.909 123.133 122.820 -0.992 0.000 1.898 183 A HA -0.185 3.845 4.320 -0.483 0.000 0.216 183 A C 2.093 179.117 177.584 -0.935 0.000 1.181 183 A CA 1.780 53.117 52.037 -1.166 0.000 0.620 183 A CB -0.347 17.440 19.000 -2.023 0.000 0.819 183 A HN 0.070 nan 8.150 nan 0.000 0.442 184 K N 0.466 120.272 120.400 -0.990 0.000 2.097 184 K HA -0.008 4.022 4.320 -0.483 0.000 0.206 184 K C 1.915 178.357 176.600 -0.263 0.000 1.049 184 K CA 1.712 57.684 56.287 -0.525 0.000 0.933 184 K CB -0.625 31.680 32.500 -0.325 0.000 0.717 184 K HN 0.323 nan 8.250 nan 0.000 0.442 185 A N 0.671 123.317 122.820 -0.291 0.000 1.930 185 A HA -0.162 3.868 4.320 -0.483 0.000 0.217 185 A C 2.149 179.604 177.584 -0.215 0.000 1.175 185 A CA 1.831 53.748 52.037 -0.200 0.000 0.627 185 A CB -0.486 18.409 19.000 -0.176 0.000 0.815 185 A HN 0.407 nan 8.150 nan 0.000 0.443 186 K N -1.812 118.389 120.400 -0.332 0.000 2.007 186 K HA -0.103 3.927 4.320 -0.483 0.000 0.206 186 K C 1.610 177.974 176.600 -0.394 0.000 1.047 186 K CA 1.487 57.513 56.287 -0.435 0.000 0.937 186 K CB -0.238 31.840 32.500 -0.702 0.000 0.718 186 K HN 0.492 nan 8.250 nan 0.000 0.438 187 Y N 0.796 121.050 120.300 -0.077 0.000 2.490 187 Y HA 0.094 4.354 4.550 -0.483 0.000 0.285 187 Y C 0.935 176.881 175.900 0.076 0.000 1.117 187 Y CA 0.284 58.414 58.100 0.050 0.000 1.262 187 Y CB 0.231 38.806 38.460 0.192 0.000 1.043 187 Y HN 0.093 nan 8.280 nan 0.000 0.553 188 K N -0.421 120.073 120.400 0.157 0.000 1.751 188 K HA -0.331 3.699 4.320 -0.483 0.000 0.134 188 K C 0.602 177.301 176.600 0.165 0.000 1.167 188 K CA 1.698 58.053 56.287 0.114 0.000 0.330 188 K CB -1.348 31.187 32.500 0.058 0.000 0.663 188 K HN 0.080 nan 8.250 nan 0.000 0.817 189 D N 0.291 120.763 120.400 0.119 0.000 2.310 189 D HA 0.006 4.357 4.640 -0.483 0.000 0.212 189 D C 1.525 177.892 176.300 0.111 0.000 0.965 189 D CA 1.329 55.389 54.000 0.101 0.000 0.879 189 D CB -0.218 40.620 40.800 0.064 0.000 0.921 189 D HN 0.496 nan 8.370 nan 0.000 0.510 190 A N -0.214 122.701 122.820 0.158 0.000 2.167 190 A HA -0.066 3.964 4.320 -0.483 0.000 0.214 190 A C 0.791 178.455 177.584 0.134 0.000 1.151 190 A CA -0.181 51.937 52.037 0.135 0.000 0.735 190 A CB -0.388 18.716 19.000 0.175 0.000 0.802 190 A HN 0.288 nan 8.150 nan 0.000 0.467 191 W N 2.550 123.864 121.300 0.023 0.000 2.316 191 W HA 0.357 4.725 4.660 -0.488 0.000 0.311 191 W C -2.658 173.838 176.519 -0.038 0.000 1.217 191 W CA -2.178 55.149 57.345 -0.029 0.000 1.199 191 W CB 1.096 30.556 29.460 0.001 0.000 1.202 191 W HN 0.075 nan 8.180 nan 0.000 0.528 192 P HA 0.198 nan 4.420 nan 0.000 0.280 192 P C -0.539 176.260 177.300 -0.835 0.000 1.244 192 P CA -0.062 62.084 63.100 -1.591 0.000 0.784 192 P CB 1.524 32.559 31.700 -1.108 0.000 0.913 193 L N 2.842 123.539 121.223 -0.876 0.000 2.417 193 L HA 0.257 4.308 4.340 -0.483 0.000 0.268 193 L C 1.150 177.965 176.870 -0.092 0.000 1.158 193 L CA -0.447 54.227 54.840 -0.276 0.000 0.819 193 L CB 0.273 42.304 42.059 -0.047 0.000 1.112 193 L HN 0.280 nan 8.230 nan 0.000 0.458 194 K N 1.946 122.335 120.400 -0.019 0.000 2.249 194 K HA 0.588 4.619 4.320 -0.483 0.000 0.280 194 K C -0.430 176.245 176.600 0.124 0.000 1.033 194 K CA -0.335 55.979 56.287 0.044 0.000 0.946 194 K CB 1.414 33.913 32.500 -0.002 0.000 1.005 194 K HN 0.676 nan 8.250 nan 0.000 0.469 195 A N 1.475 124.389 122.820 0.157 0.000 2.384 195 A HA 0.705 4.735 4.320 -0.483 0.000 0.312 195 A C -0.880 176.774 177.584 0.118 0.000 1.113 195 A CA -0.683 51.452 52.037 0.164 0.000 0.779 195 A CB 1.490 20.567 19.000 0.128 0.000 1.307 195 A HN 0.681 nan 8.150 nan 0.000 0.436 196 S N -0.457 115.323 115.700 0.132 0.000 2.546 196 S HA 0.727 4.908 4.470 -0.483 0.000 0.274 196 S C -1.256 173.458 174.600 0.190 0.000 1.121 196 S CA -0.625 57.645 58.200 0.116 0.000 0.887 196 S CB 1.405 64.635 63.200 0.049 0.000 1.094 196 S HN 1.092 nan 8.310 nan 0.000 0.474 197 V N 2.093 122.109 119.914 0.169 0.000 2.444 197 V HA 0.685 4.516 4.120 -0.483 0.000 0.294 197 V C -0.710 175.456 176.094 0.120 0.000 1.022 197 V CA -0.539 61.873 62.300 0.186 0.000 0.850 197 V CB 1.322 33.275 31.823 0.215 0.000 0.992 197 V HN 0.854 nan 8.190 nan 0.000 0.426 198 V N 4.558 124.486 119.914 0.023 0.000 2.735 198 V HA 0.585 4.415 4.120 -0.483 0.000 0.310 198 V C -0.392 175.544 176.094 -0.263 0.000 1.061 198 V CA -0.662 61.563 62.300 -0.125 0.000 0.913 198 V CB 2.217 33.937 31.823 -0.171 0.000 1.005 198 V HN 0.942 nan 8.190 nan 0.000 0.428 199 N N 3.011 121.503 118.700 -0.348 0.000 2.480 199 N HA 0.429 4.879 4.740 -0.483 0.000 0.289 199 N C -1.669 173.532 175.510 -0.514 0.000 1.073 199 N CA -0.380 52.467 53.050 -0.338 0.000 0.885 199 N CB 1.419 39.860 38.487 -0.077 0.000 1.421 199 N HN 0.388 nan 8.380 nan 0.000 0.503 200 F N 2.394 122.213 119.950 -0.219 0.000 2.412 200 F HA 0.471 4.719 4.527 -0.464 0.000 0.348 200 F C 1.337 176.942 175.800 -0.326 0.000 1.102 200 F CA -0.262 57.535 58.000 -0.340 0.000 1.196 200 F CB 0.800 39.599 39.000 -0.336 0.000 1.144 200 F HN 0.217 nan 8.300 nan 0.000 0.541 201 R N 0.988 121.329 120.500 -0.264 0.000 3.018 201 R HA 0.669 4.719 4.340 -0.483 0.000 0.243 201 R C 0.880 177.052 176.300 -0.214 0.000 1.315 201 R CA -0.481 55.429 56.100 -0.317 0.000 1.039 201 R CB 0.735 30.618 30.300 -0.696 0.000 1.315 201 R HN 0.649 nan 8.270 nan 0.000 0.492 202 A N 0.720 123.459 122.820 -0.135 0.000 1.858 202 A HA -0.208 3.822 4.320 -0.483 0.000 0.216 202 A C 0.975 178.553 177.584 -0.011 0.000 1.190 202 A CA 2.394 54.404 52.037 -0.046 0.000 0.617 202 A CB -0.472 18.527 19.000 -0.002 0.000 0.827 202 A HN 0.757 nan 8.150 nan 0.000 0.443 203 D N -2.475 117.950 120.400 0.042 0.000 2.441 203 D HA 0.114 4.464 4.640 -0.483 0.000 0.210 203 D C 0.589 176.998 176.300 0.181 0.000 1.102 203 D CA 0.546 54.623 54.000 0.127 0.000 0.840 203 D CB -0.135 40.757 40.800 0.153 0.000 0.990 203 D HN 0.724 nan 8.370 nan 0.000 0.505 204 H N -2.129 116.908 119.070 -0.054 0.000 2.960 204 H HA 0.632 4.897 4.556 -0.484 0.000 0.323 204 H C -1.410 173.717 175.328 -0.335 0.000 1.326 204 H CA -0.773 55.198 56.048 -0.129 0.000 1.124 204 H CB 0.828 30.549 29.762 -0.068 0.000 1.853 204 H HN -0.222 nan 8.280 nan 0.000 0.536 205 T N 1.791 116.050 114.554 -0.492 0.000 2.829 205 T HA 0.496 4.556 4.350 -0.483 0.000 0.280 205 T C 0.084 174.618 174.700 -0.276 0.000 0.999 205 T CA -0.795 60.939 62.100 -0.611 0.000 0.983 205 T CB 1.368 69.625 68.868 -1.018 0.000 0.968 205 T HN 0.351 nan 8.240 nan 0.000 0.446 206 R N 1.996 122.336 120.500 -0.268 0.000 2.532 206 R HA 0.643 4.694 4.340 -0.483 0.000 0.295 206 R C -0.604 175.605 176.300 -0.151 0.000 0.968 206 R CA -0.765 55.242 56.100 -0.155 0.000 0.916 206 R CB 1.547 31.778 30.300 -0.115 0.000 1.124 206 R HN 0.529 nan 8.270 nan 0.000 0.463 207 I N 2.509 122.992 120.570 -0.144 0.000 2.378 207 I HA 0.200 4.080 4.170 -0.483 0.000 0.291 207 I C -0.641 175.378 176.117 -0.163 0.000 0.992 207 I CA -0.750 60.506 61.300 -0.073 0.000 1.154 207 I CB 1.165 39.143 38.000 -0.037 0.000 1.315 207 I HN 0.488 nan 8.210 nan 0.000 0.448 208 Y N 5.258 125.521 120.300 -0.060 0.000 2.736 208 Y HA 0.290 4.848 4.550 0.013 0.000 0.339 208 Y C 1.378 177.246 175.900 -0.053 0.000 1.301 208 Y CA -0.294 57.767 58.100 -0.066 0.000 1.676 208 Y CB 0.515 38.943 38.460 -0.054 0.000 1.725 208 Y HN 0.739 nan 8.280 nan 0.000 0.466 209 A N 1.323 124.128 122.820 -0.025 0.000 1.877 209 A HA 0.030 4.060 4.320 -0.483 0.000 0.216 209 A C 1.861 179.442 177.584 -0.006 0.000 1.186 209 A CA 1.787 53.820 52.037 -0.007 0.000 0.620 209 A CB -0.770 18.212 19.000 -0.029 0.000 0.822 209 A HN 0.688 nan 8.150 nan 0.000 0.443 210 G N -2.946 105.825 108.800 -0.048 0.000 3.194 210 G HA2 0.553 4.224 3.960 -0.483 0.000 0.160 210 G HA3 0.553 4.224 3.960 -0.483 0.000 0.160 210 G C 0.794 175.583 174.900 -0.185 0.000 1.267 210 G CA -0.034 45.027 45.100 -0.064 0.000 0.962 210 G HN 1.689 nan 8.290 nan 0.000 0.612 211 G N -1.400 107.087 108.800 -0.522 0.000 2.697 211 G HA2 -0.241 3.429 3.960 -0.483 0.000 0.240 211 G HA3 -0.241 3.429 3.960 -0.483 0.000 0.240 211 G C 0.645 175.189 174.900 -0.593 0.000 1.346 211 G CA 0.826 45.205 45.100 -1.202 0.000 0.887 211 G HN 1.272 nan 8.290 nan 0.000 0.569 212 Y N 0.909 120.947 120.300 -0.437 0.000 2.030 212 Y HA -0.019 4.227 4.550 -0.507 0.000 0.274 212 Y C 3.195 179.064 175.900 -0.051 0.000 1.153 212 Y CA 3.997 62.082 58.100 -0.025 0.000 1.115 212 Y CB -0.913 37.546 38.460 -0.001 0.000 0.969 212 Y HN 0.968 nan 8.280 nan 0.000 0.488 213 A N -0.240 122.521 122.820 -0.098 0.000 1.930 213 A HA -0.047 3.984 4.320 -0.483 0.000 0.217 213 A C 2.461 179.935 177.584 -0.183 0.000 1.175 213 A CA 1.575 53.472 52.037 -0.234 0.000 0.627 213 A CB -1.674 17.291 19.000 -0.058 0.000 0.815 213 A HN 0.627 nan 8.150 nan 0.000 0.443 214 G N -0.342 108.414 108.800 -0.073 0.000 2.422 214 G HA2 -0.195 3.476 3.960 -0.483 0.000 0.218 214 G HA3 -0.195 3.476 3.960 -0.483 0.000 0.218 214 G C 1.401 176.284 174.900 -0.028 0.000 1.146 214 G CA 0.915 45.996 45.100 -0.032 0.000 0.769 214 G HN 0.631 nan 8.290 nan 0.000 0.547 215 E N 0.075 120.255 120.200 -0.033 0.000 2.107 215 E HA -0.029 4.031 4.350 -0.483 0.000 0.191 215 E C 2.520 179.114 176.600 -0.011 0.000 0.982 215 E CA 0.460 56.867 56.400 0.012 0.000 0.809 215 E CB -0.051 29.695 29.700 0.077 0.000 0.756 215 E HN 0.491 nan 8.360 nan 0.000 0.459 216 I N 1.236 121.743 120.570 -0.105 0.000 2.202 216 I HA -0.258 3.622 4.170 -0.483 0.000 0.242 216 I C 2.445 178.533 176.117 -0.050 0.000 1.091 216 I CA 0.869 62.124 61.300 -0.075 0.000 1.368 216 I CB -0.179 37.662 38.000 -0.266 0.000 1.058 216 I HN 0.058 nan 8.210 nan 0.000 0.410 217 L N 0.410 121.576 121.223 -0.095 0.000 2.079 217 L HA -0.268 3.782 4.340 -0.483 0.000 0.210 217 L C 2.428 179.427 176.870 0.214 0.000 1.081 217 L CA 1.432 56.301 54.840 0.048 0.000 0.752 217 L CB -0.875 41.124 42.059 -0.100 0.000 0.896 217 L HN 0.452 nan 8.230 nan 0.000 0.433 218 N N 0.184 118.950 118.700 0.110 0.000 2.142 218 N HA -0.205 4.245 4.740 -0.483 0.000 0.186 218 N C 1.338 176.910 175.510 0.103 0.000 1.023 218 N CA 1.587 54.701 53.050 0.107 0.000 0.852 218 N CB 0.036 38.564 38.487 0.068 0.000 0.998 218 N HN 0.280 nan 8.380 nan 0.000 0.424 219 D N 1.020 121.478 120.400 0.097 0.000 2.149 219 D HA -0.117 4.234 4.640 -0.483 0.000 0.198 219 D C 1.838 178.195 176.300 0.095 0.000 0.990 219 D CA 0.601 54.660 54.000 0.098 0.000 0.839 219 D CB -0.231 40.659 40.800 0.149 0.000 0.948 219 D HN 0.354 nan 8.370 nan 0.000 0.460 220 L N -0.862 120.431 121.223 0.117 0.000 2.552 220 L HA 0.102 4.152 4.340 -0.483 0.000 0.227 220 L C 1.673 178.715 176.870 0.285 0.000 1.146 220 L CA 0.623 55.560 54.840 0.161 0.000 0.858 220 L CB -0.010 42.082 42.059 0.054 0.000 0.969 220 L HN 0.199 nan 8.230 nan 0.000 0.451 221 G N -0.994 107.918 108.800 0.186 0.000 2.195 221 G HA2 -0.266 3.404 3.960 -0.483 0.000 0.224 221 G HA3 -0.266 3.404 3.960 -0.483 0.000 0.224 221 G C 0.209 174.969 174.900 -0.234 0.000 0.990 221 G CA -0.575 44.573 45.100 0.079 0.000 0.639 221 G HN 0.117 nan 8.290 nan 0.000 0.514 222 F N 1.924 121.870 119.950 -0.007 0.000 2.553 222 F HA 0.492 4.738 4.527 -0.468 0.000 0.356 222 F C 1.256 176.980 175.800 -0.126 0.000 1.142 222 F CA 0.251 58.174 58.000 -0.128 0.000 1.322 222 F CB 0.629 39.651 39.000 0.038 0.000 1.126 222 F HN -0.115 nan 8.300 nan 0.000 0.599 223 K N 2.282 122.697 120.400 0.025 0.000 2.354 223 K HA 0.653 4.683 4.320 -0.483 0.000 0.238 223 K C -0.438 176.187 176.600 0.042 0.000 1.068 223 K CA -0.974 55.311 56.287 -0.003 0.000 0.925 223 K CB 1.401 33.851 32.500 -0.082 0.000 1.286 223 K HN 0.566 nan 8.250 nan 0.000 0.500 224 R N 0.581 121.091 120.500 0.017 0.000 2.795 224 R HA 0.233 4.284 4.340 -0.483 0.000 0.275 224 R C -0.377 175.924 176.300 0.003 0.000 0.981 224 R CA -1.013 55.100 56.100 0.021 0.000 0.917 224 R CB 1.252 31.566 30.300 0.024 0.000 1.202 224 R HN 0.759 nan 8.270 nan 0.000 0.469 225 N N 0.540 119.241 118.700 0.002 0.000 2.381 225 N HA -0.101 4.349 4.740 -0.483 0.000 0.241 225 N C 0.656 176.164 175.510 -0.003 0.000 1.279 225 N CA -0.170 52.877 53.050 -0.006 0.000 0.896 225 N CB 0.677 39.160 38.487 -0.007 0.000 1.118 225 N HN 0.641 nan 8.380 nan 0.000 0.438 226 K N -0.111 120.285 120.400 -0.006 0.000 2.097 226 K HA -0.190 3.840 4.320 -0.483 0.000 0.206 226 K C 0.459 177.059 176.600 -0.000 0.000 1.049 226 K CA 1.639 57.924 56.287 -0.004 0.000 0.933 226 K CB -0.101 32.395 32.500 -0.006 0.000 0.717 226 K HN 0.482 nan 8.250 nan 0.000 0.442 227 D N 0.757 121.157 120.400 0.001 0.000 2.117 227 D HA -0.112 4.238 4.640 -0.483 0.000 0.198 227 D C 1.897 178.200 176.300 0.005 0.000 0.982 227 D CA 0.840 54.842 54.000 0.004 0.000 0.828 227 D CB -0.210 40.594 40.800 0.007 0.000 0.967 227 D HN 0.158 nan 8.370 nan 0.000 0.464 228 L N 0.989 122.216 121.223 0.007 0.000 2.046 228 L HA -0.184 3.866 4.340 -0.483 0.000 0.208 228 L C 2.258 179.132 176.870 0.006 0.000 1.077 228 L CA 1.688 56.532 54.840 0.007 0.000 0.747 228 L CB -0.704 41.362 42.059 0.012 0.000 0.896 228 L HN -0.122 nan 8.230 nan 0.000 0.432 229 Q N 0.074 119.878 119.800 0.007 0.000 2.096 229 Q HA -0.269 3.782 4.340 -0.483 0.000 0.204 229 Q C 2.328 178.332 176.000 0.006 0.000 0.982 229 Q CA 2.118 57.925 55.803 0.007 0.000 0.850 229 Q CB -0.336 28.404 28.738 0.004 0.000 0.901 229 Q HN 0.507 nan 8.270 nan 0.000 0.422 230 K N -0.763 119.640 120.400 0.004 0.000 2.063 230 K HA -0.215 3.816 4.320 -0.483 0.000 0.208 230 K C 1.978 178.580 176.600 0.004 0.000 1.048 230 K CA 1.514 57.803 56.287 0.004 0.000 0.928 230 K CB 0.026 32.528 32.500 0.003 0.000 0.713 230 K HN 0.241 nan 8.250 nan 0.000 0.442 231 Q N 0.282 120.083 119.800 0.002 0.000 2.124 231 Q HA -0.114 3.936 4.340 -0.483 0.000 0.202 231 Q C 2.258 178.257 176.000 -0.001 0.000 0.977 231 Q CA 1.164 56.966 55.803 -0.002 0.000 0.850 231 Q CB -0.289 28.445 28.738 -0.007 0.000 0.901 231 Q HN 0.206 nan 8.270 nan 0.000 0.429 232 V N 1.914 121.829 119.914 0.002 0.000 2.295 232 V HA -0.238 3.593 4.120 -0.483 0.000 0.246 232 V C 1.658 177.761 176.094 0.016 0.000 1.049 232 V CA 1.998 64.303 62.300 0.009 0.000 1.024 232 V CB -0.605 31.226 31.823 0.014 0.000 0.648 232 V HN 0.240 nan 8.190 nan 0.000 0.447 233 D N 0.505 120.913 120.400 0.013 0.000 2.221 233 D HA -0.132 4.219 4.640 -0.483 0.000 0.204 233 D C 1.597 177.905 176.300 0.013 0.000 0.982 233 D CA 1.040 55.048 54.000 0.013 0.000 0.857 233 D CB -0.397 40.408 40.800 0.009 0.000 0.934 233 D HN 0.422 nan 8.370 nan 0.000 0.475 234 N N -0.355 118.351 118.700 0.010 0.000 2.370 234 N HA 0.135 4.585 4.740 -0.483 0.000 0.198 234 N C 1.140 176.657 175.510 0.012 0.000 1.156 234 N CA 0.706 53.761 53.050 0.009 0.000 0.839 234 N CB 0.877 39.367 38.487 0.004 0.000 0.989 234 N HN 0.206 nan 8.380 nan 0.000 0.468 235 G N 0.545 109.356 108.800 0.019 0.000 2.136 235 G HA2 -0.256 3.414 3.960 -0.483 0.000 0.242 235 G HA3 -0.256 3.414 3.960 -0.483 0.000 0.242 235 G C -0.168 174.746 174.900 0.023 0.000 0.989 235 G CA -0.130 44.987 45.100 0.029 0.000 0.682 235 G HN 0.126 nan 8.290 nan 0.000 0.522 236 K N 0.815 121.219 120.400 0.005 0.000 2.258 236 K HA 0.403 4.433 4.320 -0.483 0.000 0.284 236 K C 0.448 177.030 176.600 -0.029 0.000 1.051 236 K CA -0.357 55.919 56.287 -0.017 0.000 0.923 236 K CB 1.407 33.889 32.500 -0.030 0.000 1.046 236 K HN 0.198 nan 8.250 nan 0.000 0.474 237 D N 1.370 121.735 120.400 -0.058 0.000 2.490 237 D HA 0.083 4.434 4.640 -0.483 0.000 0.244 237 D C 0.270 176.441 176.300 -0.215 0.000 0.979 237 D CA 0.540 54.470 54.000 -0.116 0.000 0.924 237 D CB 0.475 41.189 40.800 -0.143 0.000 1.075 237 D HN 0.301 nan 8.370 nan 0.000 0.488 238 I N 1.416 121.833 120.570 -0.255 0.000 2.406 238 I HA 0.266 4.146 4.170 -0.483 0.000 0.290 238 I C -0.425 175.541 176.117 -0.251 0.000 0.999 238 I CA -0.373 60.685 61.300 -0.405 0.000 1.124 238 I CB 2.269 39.953 38.000 -0.526 0.000 1.289 238 I HN -0.213 nan 8.210 nan 0.000 0.441 239 I N 5.865 126.297 120.570 -0.229 0.000 2.406 239 I HA 0.371 4.252 4.170 -0.483 0.000 0.290 239 I C -0.419 175.633 176.117 -0.107 0.000 0.999 239 I CA -0.624 60.599 61.300 -0.128 0.000 1.124 239 I CB 1.380 39.333 38.000 -0.078 0.000 1.289 239 I HN 0.496 nan 8.210 nan 0.000 0.441 240 Q N 6.397 126.152 119.800 -0.075 0.000 2.257 240 Q HA 0.620 4.671 4.340 -0.483 0.000 0.255 240 Q C -1.193 174.820 176.000 0.022 0.000 0.920 240 Q CA -0.418 55.368 55.803 -0.029 0.000 0.927 240 Q CB 2.094 30.745 28.738 -0.144 0.000 1.229 240 Q HN 0.516 nan 8.270 nan 0.000 0.433 241 L N 1.698 122.967 121.223 0.077 0.000 2.346 241 L HA 0.461 4.512 4.340 -0.483 0.000 0.276 241 L C 0.557 177.594 176.870 0.277 0.000 1.006 241 L CA -0.432 54.513 54.840 0.176 0.000 0.817 241 L CB 1.822 44.036 42.059 0.258 0.000 1.272 241 L HN 0.786 nan 8.230 nan 0.000 0.421 242 T N -2.970 111.774 114.554 0.317 0.000 2.969 242 T HA 0.035 4.096 4.350 -0.483 0.000 0.250 242 T C 0.695 175.630 174.700 0.391 0.000 1.021 242 T CA -0.136 62.183 62.100 0.364 0.000 1.003 242 T CB 0.501 69.482 68.868 0.189 0.000 1.040 242 T HN 0.412 nan 8.240 nan 0.000 0.492 243 S N 0.700 116.567 115.700 0.279 0.000 2.475 243 S HA 0.382 4.563 4.470 -0.483 0.000 0.298 243 S C 0.706 175.283 174.600 -0.038 0.000 1.119 243 S CA -0.822 57.425 58.200 0.078 0.000 1.085 243 S CB 1.351 64.580 63.200 0.048 0.000 1.028 243 S HN 0.232 nan 8.310 nan 0.000 0.489 244 K N 2.308 122.497 120.400 -0.353 0.000 2.442 244 K HA 0.001 4.032 4.320 -0.483 0.000 0.198 244 K C 1.194 177.716 176.600 -0.129 0.000 1.042 244 K CA 0.655 56.673 56.287 -0.448 0.000 0.958 244 K CB 0.080 32.219 32.500 -0.602 0.000 0.766 244 K HN 0.586 nan 8.250 nan 0.000 0.474 245 E N 0.500 120.659 120.200 -0.068 0.000 2.265 245 E HA -0.088 3.973 4.350 -0.483 0.000 0.196 245 E C 1.387 178.005 176.600 0.030 0.000 0.996 245 E CA 0.843 57.235 56.400 -0.014 0.000 0.832 245 E CB 0.045 29.739 29.700 -0.010 0.000 0.756 245 E HN 0.092 nan 8.360 nan 0.000 0.491 246 S N 0.445 116.188 115.700 0.071 0.000 2.593 246 S HA 0.135 4.316 4.470 -0.483 0.000 0.217 246 S C 1.820 176.509 174.600 0.149 0.000 0.966 246 S CA -0.238 58.027 58.200 0.108 0.000 0.914 246 S CB 0.022 63.303 63.200 0.135 0.000 0.776 246 S HN 0.205 nan 8.310 nan 0.000 0.523 247 I N 2.318 122.990 120.570 0.169 0.000 2.248 247 I HA -0.163 3.717 4.170 -0.483 0.000 0.248 247 I C -0.974 175.229 176.117 0.142 0.000 1.107 247 I CA 1.156 62.593 61.300 0.228 0.000 1.373 247 I CB -1.210 36.942 38.000 0.254 0.000 1.055 247 I HN 0.191 nan 8.210 nan 0.000 0.418 248 P HA -0.120 nan 4.420 nan 0.000 0.221 248 P C 0.754 178.077 177.300 0.037 0.000 1.145 248 P CA 0.739 63.863 63.100 0.040 0.000 0.795 248 P CB -0.024 31.690 31.700 0.023 0.000 0.775 252 A N 1.242 124.013 122.820 -0.082 0.000 2.586 252 A HA 0.409 4.440 4.320 -0.483 0.000 0.291 252 A C -0.615 176.922 177.584 -0.078 0.000 1.062 252 A CA -0.477 51.526 52.037 -0.057 0.000 0.666 252 A CB 0.537 19.512 19.000 -0.041 0.000 1.281 252 A HN 0.555 nan 8.150 nan 0.000 0.421 253 D N -0.320 120.057 120.400 -0.037 0.000 2.234 253 D HA 0.052 4.402 4.640 -0.483 0.000 0.205 253 D C 0.145 176.425 176.300 -0.034 0.000 0.962 253 D CA 1.890 55.870 54.000 -0.032 0.000 0.855 253 D CB 0.114 40.908 40.800 -0.009 0.000 0.951 253 D HN 0.595 nan 8.370 nan 0.000 0.500 254 H N -0.955 118.031 119.070 -0.140 0.000 2.856 254 H HA 0.464 4.728 4.556 -0.488 0.000 0.355 254 H C -1.164 173.909 175.328 -0.425 0.000 1.079 254 H CA -0.508 55.364 56.048 -0.294 0.000 1.240 254 H CB 1.338 30.914 29.762 -0.310 0.000 1.701 254 H HN -0.240 nan 8.280 nan 0.000 0.527 255 I N 5.087 125.243 120.570 -0.691 0.000 2.404 255 I HA 0.248 4.129 4.170 -0.483 0.000 0.293 255 I C -0.929 174.874 176.117 -0.524 0.000 0.992 255 I CA -0.630 60.410 61.300 -0.433 0.000 1.149 255 I CB 1.182 39.008 38.000 -0.289 0.000 1.315 255 I HN 0.450 nan 8.210 nan 0.000 0.446 256 F N 5.509 125.444 119.950 -0.026 0.000 2.402 256 F HA 0.420 4.655 4.527 -0.486 0.000 0.355 256 F C -0.036 175.654 175.800 -0.184 0.000 1.123 256 F CA -0.835 57.089 58.000 -0.126 0.000 1.021 256 F CB 1.502 40.381 39.000 -0.202 0.000 1.160 256 F HN -0.003 nan 8.300 nan 0.000 0.451 257 V N 4.985 124.874 119.914 -0.040 0.000 2.350 257 V HA 0.306 4.136 4.120 -0.483 0.000 0.276 257 V C -0.120 175.864 176.094 -0.184 0.000 1.028 257 V CA -0.804 61.457 62.300 -0.065 0.000 0.860 257 V CB 1.261 33.127 31.823 0.070 0.000 0.990 257 V HN 0.463 nan 8.190 nan 0.000 0.453 258 V N 5.777 125.559 119.914 -0.220 0.000 2.461 258 V HA 0.299 4.129 4.120 -0.483 0.000 0.275 258 V C 0.539 176.534 176.094 -0.165 0.000 1.047 258 V CA -0.713 61.429 62.300 -0.263 0.000 0.955 258 V CB 1.359 33.028 31.823 -0.257 0.000 0.988 258 V HN 0.665 nan 8.190 nan 0.000 0.471 259 K N 3.048 123.364 120.400 -0.139 0.000 2.312 259 K HA 0.323 4.353 4.320 -0.483 0.000 0.287 259 K C 0.220 176.781 176.600 -0.065 0.000 1.062 259 K CA 0.096 56.337 56.287 -0.076 0.000 0.934 259 K CB 1.253 33.717 32.500 -0.059 0.000 1.027 259 K HN 0.702 nan 8.250 nan 0.000 0.478 260 S N 2.354 118.024 115.700 -0.049 0.000 2.576 260 S HA -0.067 4.114 4.470 -0.483 0.000 0.276 260 S C -0.167 174.424 174.600 -0.014 0.000 1.339 260 S CA -0.379 57.798 58.200 -0.038 0.000 1.039 260 S CB 0.529 63.706 63.200 -0.038 0.000 0.902 260 S HN 0.557 nan 8.310 nan 0.000 0.516 261 D N 3.394 123.798 120.400 0.006 0.000 4.368 261 D HA -0.097 4.254 4.640 -0.483 0.000 0.202 261 D C -1.155 175.157 176.300 0.019 0.000 1.209 261 D CA -0.859 53.159 54.000 0.030 0.000 0.766 261 D CB 0.604 41.438 40.800 0.056 0.000 1.226 261 D HN 0.172 nan 8.370 nan 0.000 0.663 262 P HA -0.117 nan 4.420 nan 0.000 0.226 262 P C 0.335 177.645 177.300 0.015 0.000 1.153 262 P CA 0.967 64.073 63.100 0.010 0.000 0.777 262 P CB 0.128 31.833 31.700 0.009 0.000 0.794 263 N N -0.273 118.443 118.700 0.026 0.000 2.412 263 N HA 0.141 4.591 4.740 -0.483 0.000 0.184 263 N C 0.646 176.173 175.510 0.029 0.000 1.101 263 N CA -0.397 52.670 53.050 0.028 0.000 0.881 263 N CB -0.048 38.461 38.487 0.037 0.000 0.969 263 N HN 0.085 nan 8.380 nan 0.000 0.459 264 A N 1.751 124.589 122.820 0.029 0.000 2.561 264 A HA -0.044 3.987 4.320 -0.483 0.000 0.234 264 A C 1.239 178.835 177.584 0.020 0.000 1.055 264 A CA 0.007 52.061 52.037 0.028 0.000 0.756 264 A CB 0.359 19.373 19.000 0.023 0.000 0.986 264 A HN 0.297 nan 8.150 nan 0.000 0.505 265 K N 1.145 121.558 120.400 0.022 0.000 2.280 265 K HA -0.124 3.906 4.320 -0.483 0.000 0.202 265 K C 0.384 176.991 176.600 0.011 0.000 1.047 265 K CA 1.785 58.082 56.287 0.017 0.000 0.942 265 K CB -0.067 32.444 32.500 0.019 0.000 0.739 265 K HN 0.688 nan 8.250 nan 0.000 0.457 266 D N 0.117 120.523 120.400 0.010 0.000 2.342 266 D HA 0.205 4.555 4.640 -0.483 0.000 0.221 266 D C 1.405 177.702 176.300 -0.005 0.000 1.101 266 D CA 0.286 54.288 54.000 0.003 0.000 0.837 266 D CB 0.173 40.975 40.800 0.004 0.000 0.938 266 D HN 0.172 nan 8.370 nan 0.000 0.508 267 A N 1.019 123.837 122.820 -0.003 0.000 1.997 267 A HA -0.102 3.929 4.320 -0.483 0.000 0.221 267 A C 2.363 179.937 177.584 -0.018 0.000 1.172 267 A CA 2.180 54.212 52.037 -0.010 0.000 0.645 267 A CB -0.796 18.201 19.000 -0.004 0.000 0.813 267 A HN 0.411 nan 8.150 nan 0.000 0.454 268 A N -0.648 122.163 122.820 -0.014 0.000 1.873 268 A HA 0.028 4.058 4.320 -0.483 0.000 0.215 268 A C 1.881 179.451 177.584 -0.024 0.000 1.186 268 A CA 1.611 53.637 52.037 -0.018 0.000 0.616 268 A CB -0.458 18.535 19.000 -0.012 0.000 0.823 268 A HN 0.392 nan 8.150 nan 0.000 0.442 269 L N -0.121 121.091 121.223 -0.018 0.000 2.275 269 L HA -0.072 3.978 4.340 -0.483 0.000 0.215 269 L C 2.480 179.330 176.870 -0.034 0.000 1.119 269 L CA 1.035 55.864 54.840 -0.019 0.000 0.790 269 L CB -1.379 40.676 42.059 -0.007 0.000 0.919 269 L HN 0.216 nan 8.230 nan 0.000 0.443 270 V N -0.351 119.539 119.914 -0.040 0.000 2.323 270 V HA -0.208 3.622 4.120 -0.483 0.000 0.244 270 V C 2.547 178.592 176.094 -0.083 0.000 1.041 270 V CA 1.176 63.442 62.300 -0.057 0.000 1.025 270 V CB -0.454 31.343 31.823 -0.044 0.000 0.656 270 V HN 0.359 nan 8.190 nan 0.000 0.451 271 K N 0.583 120.938 120.400 -0.076 0.000 2.103 271 K HA -0.200 3.830 4.320 -0.483 0.000 0.207 271 K C 2.023 178.547 176.600 -0.126 0.000 1.048 271 K CA 1.344 57.568 56.287 -0.104 0.000 0.930 271 K CB -0.481 31.974 32.500 -0.075 0.000 0.716 271 K HN 0.407 nan 8.250 nan 0.000 0.444 272 K N 0.829 121.178 120.400 -0.086 0.000 2.002 272 K HA -0.109 3.921 4.320 -0.483 0.000 0.209 272 K C 2.026 178.581 176.600 -0.074 0.000 1.048 272 K CA 1.761 58.007 56.287 -0.070 0.000 0.930 272 K CB -0.076 32.403 32.500 -0.036 0.000 0.714 272 K HN 0.075 nan 8.250 nan 0.000 0.438 273 T N 1.056 115.569 114.554 -0.068 0.000 2.684 273 T HA -0.205 3.855 4.350 -0.483 0.000 0.267 273 T C 1.699 176.273 174.700 -0.211 0.000 1.036 273 T CA 1.810 63.884 62.100 -0.044 0.000 1.148 273 T CB -0.265 68.548 68.868 -0.091 0.000 0.863 273 T HN 0.458 nan 8.240 nan 0.000 0.436 274 E N 0.556 120.482 120.200 -0.456 0.000 2.070 274 E HA -0.187 3.874 4.350 -0.483 0.000 0.197 274 E C 2.423 178.609 176.600 -0.689 0.000 1.004 274 E CA 1.417 57.212 56.400 -1.008 0.000 0.805 274 E CB -0.241 29.003 29.700 -0.759 0.000 0.744 274 E HN 0.366 nan 8.360 nan 0.000 0.451 275 S N -0.130 115.350 115.700 -0.366 0.000 2.359 275 S HA -0.225 3.956 4.470 -0.483 0.000 0.224 275 S C 1.807 176.287 174.600 -0.200 0.000 1.035 275 S CA 1.731 59.778 58.200 -0.254 0.000 1.018 275 S CB -0.226 62.880 63.200 -0.156 0.000 0.876 275 S HN 0.330 nan 8.310 nan 0.000 0.448 276 E N -0.567 119.570 120.200 -0.106 0.000 2.031 276 E HA -0.149 3.911 4.350 -0.483 0.000 0.193 276 E C 1.802 178.342 176.600 -0.099 0.000 0.994 276 E CA 1.697 58.058 56.400 -0.064 0.000 0.800 276 E CB -0.219 29.489 29.700 0.012 0.000 0.752 276 E HN 0.647 nan 8.360 nan 0.000 0.447 277 W N 0.403 121.516 121.300 -0.313 0.000 2.355 277 W HA -0.156 4.228 4.660 -0.461 0.000 0.309 277 W C 2.635 178.885 176.519 -0.448 0.000 1.206 277 W CA 1.927 59.106 57.345 -0.278 0.000 1.284 277 W CB -1.059 28.280 29.460 -0.202 0.000 1.145 277 W HN 0.161 nan 8.180 nan 0.000 0.502 278 T N -3.895 110.300 114.554 -0.598 0.000 3.160 278 T HA 0.033 4.094 4.350 -0.483 0.000 0.257 278 T C 1.445 175.922 174.700 -0.372 0.000 1.147 278 T CA 1.176 62.653 62.100 -1.038 0.000 1.064 278 T CB -0.281 67.913 68.868 -1.123 0.000 0.949 278 T HN -0.056 nan 8.240 nan 0.000 0.526 279 S N 1.449 117.033 115.700 -0.193 0.000 2.503 279 S HA 0.196 4.377 4.470 -0.483 0.000 0.215 279 S C 1.162 175.757 174.600 -0.008 0.000 1.003 279 S CA 0.001 58.163 58.200 -0.064 0.000 0.910 279 S CB 0.037 63.190 63.200 -0.079 0.000 0.790 279 S HN 0.832 nan 8.310 nan 0.000 0.514 280 S N 2.451 118.141 115.700 -0.016 0.000 2.573 280 S HA 0.102 4.283 4.470 -0.483 0.000 0.277 280 S C 1.098 175.743 174.600 0.074 0.000 1.346 280 S CA -0.472 57.722 58.200 -0.009 0.000 1.034 280 S CB 0.628 63.782 63.200 -0.077 0.000 0.879 280 S HN 0.526 nan 8.310 nan 0.000 0.528 281 K N 0.928 121.346 120.400 0.030 0.000 2.211 281 K HA -0.091 3.939 4.320 -0.483 0.000 0.203 281 K C 1.304 177.938 176.600 0.056 0.000 1.050 281 K CA 1.402 57.713 56.287 0.039 0.000 0.945 281 K CB -0.285 32.219 32.500 0.007 0.000 0.732 281 K HN 0.622 nan 8.250 nan 0.000 0.451 282 E N 0.947 121.182 120.200 0.058 0.000 2.047 282 E HA -0.155 3.906 4.350 -0.483 0.000 0.191 282 E C 1.634 178.312 176.600 0.130 0.000 0.987 282 E CA 1.387 57.828 56.400 0.068 0.000 0.799 282 E CB -0.439 29.293 29.700 0.054 0.000 0.752 282 E HN 0.465 nan 8.360 nan 0.000 0.449 283 W N 2.075 123.387 121.300 0.021 0.000 2.338 283 W HA -0.226 4.139 4.660 -0.492 0.000 0.304 283 W C 1.156 177.689 176.519 0.024 0.000 1.212 283 W CA 1.513 58.892 57.345 0.056 0.000 1.264 283 W CB -0.091 29.424 29.460 0.091 0.000 1.142 283 W HN 0.049 nan 8.180 nan 0.000 0.512 284 K N -0.083 120.418 120.400 0.168 0.000 2.362 284 K HA -0.149 3.881 4.320 -0.483 0.000 0.200 284 K C 1.668 178.240 176.600 -0.046 0.000 1.046 284 K CA 0.996 57.314 56.287 0.051 0.000 0.952 284 K CB -0.467 32.095 32.500 0.103 0.000 0.753 284 K HN 0.230 nan 8.250 nan 0.000 0.466 285 N N 0.821 119.497 118.700 -0.041 0.000 2.336 285 N HA 0.026 4.476 4.740 -0.483 0.000 0.189 285 N C -0.178 175.271 175.510 -0.102 0.000 1.113 285 N CA -0.141 52.875 53.050 -0.057 0.000 0.858 285 N CB 0.335 38.806 38.487 -0.026 0.000 0.970 285 N HN 0.059 nan 8.380 nan 0.000 0.471 286 L N 1.406 122.521 121.223 -0.180 0.000 2.456 286 L HA -0.011 4.039 4.340 -0.483 0.000 0.272 286 L C 1.317 178.059 176.870 -0.214 0.000 1.189 286 L CA -0.437 54.268 54.840 -0.225 0.000 0.846 286 L CB 0.571 42.399 42.059 -0.385 0.000 1.111 286 L HN 0.056 nan 8.230 nan 0.000 0.475 287 D N 2.227 122.530 120.400 -0.162 0.000 2.104 287 D HA -0.188 4.162 4.640 -0.483 0.000 0.194 287 D C 1.938 178.139 176.300 -0.164 0.000 0.994 287 D CA 1.782 55.704 54.000 -0.130 0.000 0.830 287 D CB 0.098 40.843 40.800 -0.092 0.000 0.959 287 D HN 0.745 nan 8.370 nan 0.000 0.452 288 A N 0.719 123.405 122.820 -0.224 0.000 1.933 288 A HA -0.139 3.891 4.320 -0.483 0.000 0.218 288 A C 2.585 179.990 177.584 -0.298 0.000 1.175 288 A CA 1.279 53.152 52.037 -0.273 0.000 0.628 288 A CB -0.700 18.081 19.000 -0.364 0.000 0.814 288 A HN 0.152 nan 8.150 nan 0.000 0.444 289 V N 0.270 119.957 119.914 -0.378 0.000 2.270 289 V HA -0.268 3.562 4.120 -0.483 0.000 0.245 289 V C 2.410 178.394 176.094 -0.182 0.000 1.043 289 V CA 2.288 64.378 62.300 -0.351 0.000 1.014 289 V CB -0.710 30.752 31.823 -0.603 0.000 0.645 289 V HN 0.544 nan 8.190 nan 0.000 0.447 290 K N 0.544 120.850 120.400 -0.156 0.000 2.103 290 K HA -0.162 3.869 4.320 -0.483 0.000 0.207 290 K C 1.412 177.974 176.600 -0.063 0.000 1.048 290 K CA 1.539 57.773 56.287 -0.087 0.000 0.930 290 K CB -0.285 32.170 32.500 -0.074 0.000 0.716 290 K HN 0.439 nan 8.250 nan 0.000 0.444 291 N N 1.021 119.675 118.700 -0.076 0.000 2.314 291 N HA -0.048 4.402 4.740 -0.483 0.000 0.200 291 N C -0.286 175.202 175.510 -0.037 0.000 1.135 291 N CA 0.161 53.185 53.050 -0.042 0.000 0.835 291 N CB 0.161 38.631 38.487 -0.028 0.000 0.989 291 N HN 0.116 nan 8.380 nan 0.000 0.478 292 N N 1.229 119.892 118.700 -0.062 0.000 2.740 292 N HA -0.174 4.277 4.740 -0.483 0.000 0.248 292 N C -1.005 174.466 175.510 -0.065 0.000 1.062 292 N CA 0.453 53.475 53.050 -0.046 0.000 0.704 292 N CB -0.879 37.606 38.487 -0.003 0.000 0.968 292 N HN 0.222 nan 8.380 nan 0.000 0.547 293 Q N -0.252 119.446 119.800 -0.170 0.000 2.647 293 Q HA 0.333 4.384 4.340 -0.483 0.000 0.400 293 Q C -0.725 174.767 176.000 -0.846 0.000 0.959 293 Q CA -0.184 55.430 55.803 -0.314 0.000 1.079 293 Q CB 0.856 29.501 28.738 -0.154 0.000 1.351 293 Q HN 0.188 nan 8.270 nan 0.000 0.411 294 V N 0.694 120.301 119.914 -0.512 0.000 2.487 294 V HA 0.447 4.277 4.120 -0.483 0.000 0.298 294 V C -0.017 175.942 176.094 -0.225 0.000 1.028 294 V CA -0.502 61.538 62.300 -0.434 0.000 0.860 294 V CB 2.076 33.824 31.823 -0.126 0.000 0.991 294 V HN 0.229 nan 8.190 nan 0.000 0.427 295 S N 3.332 118.924 115.700 -0.180 0.000 2.475 295 S HA 0.566 4.746 4.470 -0.483 0.000 0.298 295 S C -0.700 173.901 174.600 0.002 0.000 1.119 295 S CA -0.600 57.622 58.200 0.037 0.000 1.085 295 S CB 1.560 64.895 63.200 0.224 0.000 1.028 295 S HN 0.785 nan 8.310 nan 0.000 0.489 296 D N 0.421 120.828 120.400 0.012 0.000 2.340 296 D HA 0.371 4.721 4.640 -0.483 0.000 0.243 296 D C -0.503 175.768 176.300 -0.048 0.000 0.988 296 D CA -0.408 53.590 54.000 -0.003 0.000 0.959 296 D CB 1.352 42.165 40.800 0.021 0.000 1.226 296 D HN 0.620 nan 8.370 nan 0.000 0.509 297 D N -0.129 120.235 120.400 -0.061 0.000 2.772 297 D HA -0.179 4.171 4.640 -0.483 0.000 0.233 297 D C -0.543 175.682 176.300 -0.125 0.000 1.143 297 D CA 0.435 54.394 54.000 -0.069 0.000 0.700 297 D CB -0.945 39.838 40.800 -0.028 0.000 1.076 297 D HN 0.223 nan 8.370 nan 0.000 0.430 298 L N 0.511 121.578 121.223 -0.259 0.000 2.367 298 L HA 0.198 4.248 4.340 -0.483 0.000 0.275 298 L C 0.982 177.688 176.870 -0.273 0.000 1.129 298 L CA -0.346 54.227 54.840 -0.445 0.000 0.839 298 L CB 0.575 41.938 42.059 -1.161 0.000 1.133 298 L HN 0.079 nan 8.230 nan 0.000 0.453 299 D N 3.001 123.342 120.400 -0.098 0.000 2.434 299 D HA -0.073 4.278 4.640 -0.483 0.000 0.252 299 D C 1.144 177.466 176.300 0.037 0.000 1.185 299 D CA 0.087 54.086 54.000 -0.002 0.000 0.886 299 D CB 1.010 41.837 40.800 0.046 0.000 1.148 299 D HN 0.705 nan 8.370 nan 0.000 0.483 300 E N 3.860 124.044 120.200 -0.026 0.000 2.268 300 E HA -0.151 3.910 4.350 -0.483 0.000 0.195 300 E C 1.728 178.282 176.600 -0.077 0.000 0.995 300 E CA 0.605 56.979 56.400 -0.044 0.000 0.836 300 E CB -0.042 29.611 29.700 -0.077 0.000 0.763 300 E HN 0.556 nan 8.360 nan 0.000 0.491 301 I N 1.519 122.016 120.570 -0.120 0.000 2.202 301 I HA -0.222 3.659 4.170 -0.483 0.000 0.242 301 I C 2.243 178.142 176.117 -0.363 0.000 1.091 301 I CA 1.617 62.725 61.300 -0.320 0.000 1.368 301 I CB -0.418 37.334 38.000 -0.413 0.000 1.058 301 I HN 0.167 nan 8.210 nan 0.000 0.410 302 T N -0.788 113.631 114.554 -0.225 0.000 2.821 302 T HA -0.175 3.885 4.350 -0.483 0.000 0.267 302 T C 1.254 175.837 174.700 -0.195 0.000 1.046 302 T CA 1.335 63.292 62.100 -0.239 0.000 1.139 302 T CB -0.285 68.531 68.868 -0.087 0.000 0.871 302 T HN 0.364 nan 8.240 nan 0.000 0.454 303 W N 1.019 122.211 121.300 -0.180 0.000 3.003 303 W HA 0.307 4.605 4.660 -0.603 0.000 0.257 303 W C 1.968 178.423 176.519 -0.107 0.000 1.308 303 W CA -0.042 57.236 57.345 -0.113 0.000 1.529 303 W CB -0.023 29.336 29.460 -0.167 0.000 1.115 303 W HN 0.266 nan 8.180 nan 0.000 0.659 304 N N -2.383 116.262 118.700 -0.092 0.000 2.228 304 N HA -0.002 4.449 4.740 -0.483 0.000 0.299 304 N C 1.277 176.646 175.510 -0.234 0.000 0.829 304 N CA 0.388 53.327 53.050 -0.184 0.000 0.772 304 N CB -0.533 37.769 38.487 -0.309 0.000 2.041 304 N HN -0.165 nan 8.380 nan 0.000 1.019 305 L N 0.554 121.668 121.223 -0.181 0.000 2.072 305 L HA 0.220 4.270 4.340 -0.483 0.000 0.205 305 L C 2.277 179.208 176.870 0.100 0.000 1.079 305 L CA 1.458 56.313 54.840 0.026 0.000 0.752 305 L CB -0.463 41.704 42.059 0.179 0.000 0.906 305 L HN 0.249 nan 8.230 nan 0.000 0.436 306 A N -0.183 122.489 122.820 -0.246 0.000 1.930 306 A HA 0.031 4.062 4.320 -0.483 0.000 0.217 306 A C 1.974 179.491 177.584 -0.112 0.000 1.175 306 A CA 1.327 53.264 52.037 -0.166 0.000 0.627 306 A CB -0.803 17.931 19.000 -0.444 0.000 0.815 306 A HN 0.549 nan 8.150 nan 0.000 0.443 307 G N -2.531 105.962 108.800 -0.512 0.000 2.168 307 G HA2 -0.036 3.635 3.960 -0.483 0.000 0.263 307 G HA3 -0.036 3.635 3.960 -0.483 0.000 0.263 307 G C 0.756 175.657 174.900 0.002 0.000 0.977 307 G CA 0.909 45.789 45.100 -0.366 0.000 0.659 307 G HN 1.484 nan 8.290 nan 0.000 0.533 308 G N -1.893 106.851 108.800 -0.093 0.000 3.217 308 G HA2 0.558 4.228 3.960 -0.483 0.000 0.213 308 G HA3 0.558 4.228 3.960 -0.483 0.000 0.213 308 G C 0.427 175.253 174.900 -0.124 0.000 1.294 308 G CA 0.209 45.369 45.100 0.099 0.000 0.987 308 G HN 0.398 nan 8.290 nan 0.000 0.584 309 Y N 0.330 120.557 120.300 -0.121 0.000 2.184 309 Y HA 0.052 4.315 4.550 -0.479 0.000 0.290 309 Y C 2.862 178.593 175.900 -0.281 0.000 1.129 309 Y CA 2.162 60.100 58.100 -0.269 0.000 1.144 309 Y CB 0.034 38.510 38.460 0.026 0.000 0.995 309 Y HN 0.389 nan 8.280 nan 0.000 0.513 310 K N -0.365 119.983 120.400 -0.088 0.000 2.057 310 K HA -0.136 3.894 4.320 -0.483 0.000 0.207 310 K C 2.184 178.587 176.600 -0.328 0.000 1.049 310 K CA 1.586 57.794 56.287 -0.131 0.000 0.931 310 K CB -0.290 32.273 32.500 0.105 0.000 0.714 310 K HN 0.184 nan 8.250 nan 0.000 0.440 311 S N 1.042 116.513 115.700 -0.383 0.000 2.419 311 S HA -0.162 4.019 4.470 -0.483 0.000 0.235 311 S C 2.130 176.519 174.600 -0.352 0.000 1.019 311 S CA 1.630 59.592 58.200 -0.397 0.000 0.982 311 S CB -0.300 62.642 63.200 -0.429 0.000 0.789 311 S HN 0.470 nan 8.310 nan 0.000 0.490 312 S N 2.277 117.673 115.700 -0.507 0.000 2.368 312 S HA -0.015 4.166 4.470 -0.483 0.000 0.225 312 S C 1.827 176.240 174.600 -0.312 0.000 1.030 312 S CA 0.882 58.758 58.200 -0.539 0.000 0.999 312 S CB -0.749 61.824 63.200 -1.046 0.000 0.844 312 S HN 0.472 nan 8.310 nan 0.000 0.459 313 L N 0.764 121.790 121.223 -0.328 0.000 2.046 313 L HA -0.033 4.017 4.340 -0.483 0.000 0.208 313 L C 2.902 179.685 176.870 -0.145 0.000 1.077 313 L CA 1.649 56.382 54.840 -0.178 0.000 0.747 313 L CB -0.624 41.335 42.059 -0.166 0.000 0.896 313 L HN 0.312 nan 8.230 nan 0.000 0.432 314 K N 1.030 121.319 120.400 -0.185 0.000 2.057 314 K HA -0.181 3.850 4.320 -0.483 0.000 0.207 314 K C 2.033 178.540 176.600 -0.154 0.000 1.049 314 K CA 1.385 57.587 56.287 -0.141 0.000 0.931 314 K CB -0.513 31.882 32.500 -0.175 0.000 0.714 314 K HN 0.158 nan 8.250 nan 0.000 0.440 315 L N 0.219 121.263 121.223 -0.298 0.000 2.042 315 L HA -0.138 3.912 4.340 -0.483 0.000 0.210 315 L C 2.102 178.767 176.870 -0.341 0.000 1.076 315 L CA 1.427 55.970 54.840 -0.495 0.000 0.749 315 L CB -0.198 41.379 42.059 -0.805 0.000 0.893 315 L HN 0.228 nan 8.230 nan 0.000 0.432 316 I N -0.221 120.191 120.570 -0.264 0.000 2.208 316 I HA -0.324 3.557 4.170 -0.483 0.000 0.245 316 I C 2.027 178.195 176.117 0.084 0.000 1.097 316 I CA 1.309 62.492 61.300 -0.194 0.000 1.363 316 I CB -0.555 37.360 38.000 -0.141 0.000 1.051 316 I HN 0.307 nan 8.210 nan 0.000 0.413 317 D N 0.894 121.365 120.400 0.119 0.000 2.123 317 D HA -0.185 4.165 4.640 -0.483 0.000 0.196 317 D C 1.777 178.210 176.300 0.221 0.000 0.992 317 D CA 1.299 55.423 54.000 0.206 0.000 0.833 317 D CB -0.411 40.444 40.800 0.092 0.000 0.954 317 D HN 0.298 nan 8.370 nan 0.000 0.455 318 D N 0.168 120.668 120.400 0.167 0.000 2.123 318 D HA -0.094 4.256 4.640 -0.483 0.000 0.196 318 D C 2.332 178.809 176.300 0.296 0.000 0.992 318 D CA 0.396 54.548 54.000 0.254 0.000 0.833 318 D CB -0.298 40.749 40.800 0.412 0.000 0.954 318 D HN 0.233 nan 8.370 nan 0.000 0.455 319 L N -0.543 120.821 121.223 0.234 0.000 2.056 319 L HA -0.189 3.861 4.340 -0.483 0.000 0.207 319 L C 2.335 179.403 176.870 0.331 0.000 1.078 319 L CA 0.902 55.899 54.840 0.262 0.000 0.749 319 L CB -0.460 41.632 42.059 0.054 0.000 0.901 319 L HN 0.053 nan 8.230 nan 0.000 0.433 320 Y N 0.310 120.796 120.300 0.309 0.000 2.128 320 Y HA -0.324 3.936 4.550 -0.483 0.000 0.284 320 Y C 2.783 178.785 175.900 0.170 0.000 1.154 320 Y CA 2.061 60.307 58.100 0.243 0.000 1.149 320 Y CB -0.273 38.289 38.460 0.169 0.000 0.976 320 Y HN 0.252 nan 8.280 nan 0.000 0.505 321 E N 0.061 120.453 120.200 0.319 0.000 2.047 321 E HA -0.197 3.864 4.350 -0.483 0.000 0.191 321 E C 2.042 178.763 176.600 0.201 0.000 0.987 321 E CA 1.080 57.610 56.400 0.216 0.000 0.799 321 E CB 0.067 29.873 29.700 0.177 0.000 0.752 321 E HN 0.157 nan 8.360 nan 0.000 0.449 322 K N 0.393 120.934 120.400 0.235 0.000 2.097 322 K HA -0.070 3.960 4.320 -0.483 0.000 0.206 322 K C 2.110 178.845 176.600 0.225 0.000 1.049 322 K CA 0.821 57.247 56.287 0.233 0.000 0.933 322 K CB -0.141 32.535 32.500 0.294 0.000 0.717 322 K HN 0.314 nan 8.250 nan 0.000 0.442 323 L N 0.367 121.734 121.223 0.240 0.000 2.567 323 L HA 0.051 4.101 4.340 -0.483 0.000 0.225 323 L C 0.120 177.083 176.870 0.154 0.000 1.119 323 L CA -0.190 54.778 54.840 0.213 0.000 0.871 323 L CB -0.454 41.785 42.059 0.301 0.000 1.036 323 L HN 0.229 nan 8.230 nan 0.000 0.459 324 N N 1.292 120.079 118.700 0.145 0.000 2.727 324 N HA -0.220 4.230 4.740 -0.483 0.000 0.251 324 N C -0.575 174.963 175.510 0.045 0.000 1.040 324 N CA 0.376 53.483 53.050 0.096 0.000 0.712 324 N CB -1.214 37.313 38.487 0.068 0.000 0.912 324 N HN 0.303 nan 8.380 nan 0.000 0.545 325 I N 0.618 121.243 120.570 0.091 0.000 2.315 325 I HA 0.120 4.000 4.170 -0.483 0.000 0.291 325 I C 1.006 177.204 176.117 0.135 0.000 1.006 325 I CA -0.613 60.699 61.300 0.020 0.000 1.265 325 I CB 1.142 39.084 38.000 -0.096 0.000 1.387 325 I HN 0.246 nan 8.210 nan 0.000 0.475 326 E N 7.665 127.878 120.200 0.021 0.000 2.376 326 E HA 0.050 4.111 4.350 -0.483 0.000 0.266 326 E C -0.610 176.020 176.600 0.050 0.000 1.009 326 E CA -0.479 55.932 56.400 0.018 0.000 0.902 326 E CB 0.686 30.366 29.700 -0.033 0.000 0.972 326 E HN 0.445 nan 8.360 nan 0.000 0.439 327 K N 4.666 125.049 120.400 -0.028 0.000 2.250 327 K HA 0.195 4.225 4.320 -0.483 0.000 0.280 327 K C -0.251 176.302 176.600 -0.078 0.000 1.098 327 K CA -0.451 55.782 56.287 -0.091 0.000 0.916 327 K CB 0.784 33.020 32.500 -0.440 0.000 1.209 327 K HN 0.405 nan 8.250 nan 0.000 0.461 328 Q N 1.588 121.361 119.800 -0.046 0.000 2.432 328 Q HA 0.080 4.130 4.340 -0.483 0.000 0.264 328 Q C 0.066 176.038 176.000 -0.046 0.000 1.035 328 Q CA 0.234 56.008 55.803 -0.048 0.000 0.908 328 Q CB 0.958 29.667 28.738 -0.049 0.000 1.280 328 Q HN 0.872 nan 8.270 nan 0.000 0.455 329 S N 0.000 115.675 115.700 -0.041 0.000 2.498 329 S HA 0.000 4.180 4.470 -0.483 0.000 0.327 329 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 329 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517