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 3lum_1_D DATA FIRST_RESID 61 DATA SEQUENCE RMEIVKIPVV VHVVWNEEEE NISDAQIQSQ IDILNKDFRK LNSDVSQVPS DATA SEQUENCE VWSNLIADLG IEFFLATKDP NGNQTTGITR TQTSVTFFTT SDEVKFASSG DATA SEQUENCE GEDAWPADRY LNIWVCHVLK SEIGQDILGY AQFPGGPAET DGVVIVDAAF DATA SEQUENCE GTTGTALPPF DKGRTATHEI GHWLNLYHIW GDELRFEDPc SRSDEVDDTP DATA SEQUENCE NQADPNFGcP SYPHVScSNG PNGDMFMNYL DYVDDKcMVM FTQGQATRVN DATA SEQUENCE ACLDGPRSSF LA 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 61 R HA 0.000 nan 4.340 nan 0.000 0.208 61 R C 0.000 176.303 176.300 0.005 0.000 0.893 61 R CA 0.000 56.103 56.100 0.006 0.000 0.921 61 R CB 0.000 30.302 30.300 0.003 0.000 0.687 62 M N 2.855 122.460 119.600 0.007 0.000 2.211 62 M HA 0.206 4.686 4.480 -0.000 0.000 0.356 62 M C -0.221 176.080 176.300 0.003 0.000 1.216 62 M CA 0.335 55.639 55.300 0.007 0.000 1.134 62 M CB 1.068 33.675 32.600 0.012 0.000 1.564 62 M HN 0.485 nan 8.290 nan 0.000 0.463 63 E N 5.157 125.357 120.200 0.000 0.000 2.180 63 E HA 0.137 4.487 4.350 -0.000 0.000 0.283 63 E C -1.057 175.540 176.600 -0.006 0.000 1.061 63 E CA -0.506 55.892 56.400 -0.003 0.000 0.861 63 E CB 0.509 30.207 29.700 -0.003 0.000 1.056 63 E HN 0.562 nan 8.360 nan 0.000 0.407 64 I N 6.009 126.574 120.570 -0.008 0.000 2.347 64 I HA 0.062 4.232 4.170 -0.000 0.000 0.294 64 I C 0.013 176.115 176.117 -0.026 0.000 1.090 64 I CA -0.354 60.936 61.300 -0.016 0.000 1.314 64 I CB 0.530 38.523 38.000 -0.011 0.000 1.423 64 I HN 0.281 nan 8.210 nan 0.000 0.503 65 V N 8.118 128.004 119.914 -0.045 0.000 2.455 65 V HA 0.171 4.291 4.120 -0.000 0.000 0.273 65 V C 0.619 176.658 176.094 -0.091 0.000 1.045 65 V CA -0.647 61.624 62.300 -0.047 0.000 0.976 65 V CB 0.496 32.286 31.823 -0.055 0.000 0.993 65 V HN 0.583 nan 8.190 nan 0.000 0.475 66 K N 5.952 126.348 120.400 -0.006 0.000 2.316 66 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 66 K C -0.788 175.903 176.600 0.153 0.000 1.025 66 K CA -0.265 56.060 56.287 0.064 0.000 0.896 66 K CB 1.422 33.995 32.500 0.123 0.000 1.124 66 K HN 0.568 nan 8.250 nan 0.000 0.451 67 I N 5.656 126.168 120.570 -0.098 0.000 2.304 67 I HA 0.205 4.374 4.170 -0.000 0.000 0.291 67 I C -2.212 173.694 176.117 -0.351 0.000 1.018 67 I CA -2.560 58.639 61.300 -0.169 0.000 1.260 67 I CB 1.190 38.913 38.000 -0.460 0.000 1.390 67 I HN 0.240 nan 8.210 nan 0.000 0.475 68 P HA 0.127 nan 4.420 nan 0.000 0.276 68 P C -0.662 176.434 177.300 -0.341 0.000 1.235 68 P CA -0.094 62.463 63.100 -0.905 0.000 0.772 68 P CB 0.863 32.252 31.700 -0.518 0.000 0.871 69 V N 4.849 124.537 119.914 -0.377 0.000 2.513 69 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 69 V C 0.053 175.941 176.094 -0.344 0.000 1.035 69 V CA -0.737 61.392 62.300 -0.284 0.000 0.889 69 V CB 2.250 33.914 31.823 -0.265 0.000 0.988 69 V HN 0.302 nan 8.190 nan 0.000 0.440 70 V N 6.210 125.792 119.914 -0.553 0.000 2.448 70 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 70 V C -0.530 174.917 176.094 -1.078 0.000 1.025 70 V CA -0.263 61.452 62.300 -0.975 0.000 0.859 70 V CB 1.987 32.755 31.823 -1.759 0.000 0.988 70 V HN 0.632 nan 8.190 nan 0.000 0.431 71 V N 7.661 127.064 119.914 -0.852 0.000 2.370 71 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 71 V C -0.239 175.382 176.094 -0.788 0.000 1.029 71 V CA -0.597 61.272 62.300 -0.718 0.000 0.870 71 V CB 1.069 32.668 31.823 -0.374 0.000 0.984 71 V HN 0.867 nan 8.190 nan 0.000 0.451 72 H N 4.018 122.719 119.070 -0.614 0.000 2.685 72 H HA 0.330 4.886 4.556 -0.000 0.000 0.286 72 H C -0.349 174.816 175.328 -0.270 0.000 1.102 72 H CA -0.414 55.344 56.048 -0.483 0.000 1.254 72 H CB 1.380 30.735 29.762 -0.678 0.000 1.397 72 H HN 0.371 nan 8.280 nan 0.000 0.473 73 V N 4.764 124.633 119.914 -0.075 0.000 2.455 73 V HA 0.057 4.177 4.120 -0.000 0.000 0.273 73 V C 0.510 176.687 176.094 0.138 0.000 1.045 73 V CA -0.421 61.880 62.300 0.000 0.000 0.976 73 V CB 1.190 33.023 31.823 0.018 0.000 0.993 73 V HN 0.405 nan 8.190 nan 0.000 0.475 74 V N 6.227 126.212 119.914 0.118 0.000 2.350 74 V HA 0.508 4.628 4.120 -0.000 0.000 0.285 74 V C -0.418 175.809 176.094 0.222 0.000 1.014 74 V CA -0.561 61.804 62.300 0.107 0.000 0.831 74 V CB 1.323 33.114 31.823 -0.054 0.000 1.000 74 V HN 0.956 nan 8.190 nan 0.000 0.433 75 W N 4.416 125.759 121.300 0.072 0.000 2.819 75 W HA 0.576 5.236 4.660 -0.000 0.000 0.337 75 W C -0.343 176.223 176.519 0.079 0.000 1.077 75 W CA -0.883 56.504 57.345 0.070 0.000 1.226 75 W CB 1.747 31.223 29.460 0.026 0.000 1.419 75 W HN 0.491 nan 8.180 nan 0.000 0.502 76 N N 0.782 119.620 118.700 0.230 0.000 2.622 76 N HA -0.060 4.680 4.740 -0.000 0.000 0.213 76 N C -0.033 175.621 175.510 0.241 0.000 1.037 76 N CA 0.909 54.010 53.050 0.085 0.000 0.999 76 N CB 0.191 38.725 38.487 0.077 0.000 1.342 76 N HN 0.439 nan 8.380 nan 0.000 0.465 77 E N 1.449 121.793 120.200 0.240 0.000 2.313 77 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 77 E C 0.630 177.401 176.600 0.284 0.000 1.038 77 E CA -0.162 56.365 56.400 0.212 0.000 0.863 77 E CB 1.062 30.789 29.700 0.044 0.000 1.060 77 E HN 0.308 nan 8.360 nan 0.000 0.402 78 E N 1.435 121.731 120.200 0.160 0.000 2.130 78 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 78 E C 1.151 177.642 176.600 -0.182 0.000 0.998 78 E CA 1.407 57.731 56.400 -0.127 0.000 0.806 78 E CB 0.080 29.712 29.700 -0.114 0.000 0.738 78 E HN 0.409 nan 8.360 nan 0.000 0.459 79 E N 0.728 120.879 120.200 -0.082 0.000 2.338 79 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 79 E C 1.336 177.893 176.600 -0.071 0.000 1.007 79 E CA 0.739 57.089 56.400 -0.083 0.000 0.849 79 E CB 0.038 29.703 29.700 -0.058 0.000 0.774 79 E HN 0.335 nan 8.360 nan 0.000 0.506 80 E N 0.217 120.393 120.200 -0.040 0.000 2.435 80 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 80 E C 0.351 176.973 176.600 0.036 0.000 1.029 80 E CA 0.006 56.431 56.400 0.041 0.000 0.865 80 E CB 0.037 29.810 29.700 0.121 0.000 0.833 80 E HN 0.024 nan 8.360 nan 0.000 0.510 81 N N 2.016 120.611 118.700 -0.175 0.000 2.968 81 N HA 0.053 4.793 4.740 -0.000 0.000 0.271 81 N C -0.418 174.951 175.510 -0.235 0.000 1.174 81 N CA -0.231 52.577 53.050 -0.403 0.000 1.096 81 N CB -0.309 37.450 38.487 -1.214 0.000 1.403 81 N HN 0.158 nan 8.380 nan 0.000 0.522 82 I N -0.543 119.968 120.570 -0.098 0.000 2.754 82 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 82 I C 0.850 176.937 176.117 -0.049 0.000 1.166 82 I CA -0.791 60.483 61.300 -0.044 0.000 1.417 82 I CB 0.480 38.497 38.000 0.029 0.000 1.382 82 I HN 0.268 nan 8.210 nan 0.000 0.588 83 S N 2.914 118.595 115.700 -0.030 0.000 2.576 83 S HA 0.038 4.508 4.470 -0.000 0.000 0.272 83 S C 0.719 175.312 174.600 -0.012 0.000 1.352 83 S CA -0.213 57.968 58.200 -0.032 0.000 1.021 83 S CB 0.978 64.164 63.200 -0.023 0.000 0.887 83 S HN 0.763 nan 8.310 nan 0.000 0.542 84 D N 1.983 122.371 120.400 -0.020 0.000 2.158 84 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 84 D C 2.191 178.490 176.300 -0.002 0.000 0.995 84 D CA 1.864 55.858 54.000 -0.011 0.000 0.846 84 D CB -0.812 39.980 40.800 -0.014 0.000 0.941 84 D HN 0.744 nan 8.370 nan 0.000 0.456 85 A N 0.759 123.576 122.820 -0.005 0.000 1.902 85 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 85 A C 2.171 179.753 177.584 -0.003 0.000 1.181 85 A CA 1.814 53.847 52.037 -0.005 0.000 0.623 85 A CB -0.681 18.315 19.000 -0.007 0.000 0.818 85 A HN 0.260 nan 8.150 nan 0.000 0.443 86 Q N -0.322 119.486 119.800 0.013 0.000 2.050 86 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 86 Q C 1.935 177.957 176.000 0.037 0.000 0.980 86 Q CA 1.751 57.573 55.803 0.031 0.000 0.840 86 Q CB -0.268 28.512 28.738 0.070 0.000 0.898 86 Q HN 0.700 nan 8.270 nan 0.000 0.424 87 I N 0.502 121.125 120.570 0.089 0.000 2.179 87 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 87 I C 2.570 178.684 176.117 -0.006 0.000 1.088 87 I CA 1.308 62.692 61.300 0.140 0.000 1.357 87 I CB -0.301 37.771 38.000 0.120 0.000 1.051 87 I HN 0.303 nan 8.210 nan 0.000 0.409 88 Q N 1.146 120.937 119.800 -0.016 0.000 2.135 88 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 88 Q C 2.315 178.275 176.000 -0.067 0.000 0.981 88 Q CA 2.379 58.162 55.803 -0.033 0.000 0.856 88 Q CB -0.359 28.371 28.738 -0.014 0.000 0.902 88 Q HN 0.604 nan 8.270 nan 0.000 0.425 89 S N -0.748 114.906 115.700 -0.078 0.000 2.383 89 S HA -0.262 4.207 4.470 -0.000 0.000 0.229 89 S C 1.951 176.447 174.600 -0.173 0.000 1.030 89 S CA 1.318 59.459 58.200 -0.098 0.000 1.002 89 S CB -0.482 62.671 63.200 -0.078 0.000 0.829 89 S HN 0.456 nan 8.310 nan 0.000 0.467 90 Q N 1.291 120.910 119.800 -0.301 0.000 2.046 90 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 90 Q C 2.029 177.829 176.000 -0.334 0.000 0.975 90 Q CA 1.705 57.220 55.803 -0.479 0.000 0.836 90 Q CB -0.551 27.528 28.738 -1.099 0.000 0.896 90 Q HN 0.573 nan 8.270 nan 0.000 0.428 91 I N 1.245 121.670 120.570 -0.241 0.000 2.208 91 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 91 I C 1.547 177.618 176.117 -0.077 0.000 1.097 91 I CA 1.559 62.767 61.300 -0.153 0.000 1.363 91 I CB -1.367 36.595 38.000 -0.062 0.000 1.051 91 I HN 0.289 nan 8.210 nan 0.000 0.413 92 D N 0.894 121.257 120.400 -0.062 0.000 2.123 92 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 92 D C 2.276 178.568 176.300 -0.014 0.000 0.992 92 D CA 1.013 55.003 54.000 -0.018 0.000 0.833 92 D CB -0.084 40.703 40.800 -0.022 0.000 0.954 92 D HN 0.183 nan 8.370 nan 0.000 0.455 93 I N 0.830 121.362 120.570 -0.063 0.000 2.179 93 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 93 I C 2.555 178.670 176.117 -0.004 0.000 1.088 93 I CA 0.729 62.001 61.300 -0.047 0.000 1.357 93 I CB -1.126 36.816 38.000 -0.098 0.000 1.051 93 I HN 0.073 nan 8.210 nan 0.000 0.409 94 L N 0.532 121.716 121.223 -0.065 0.000 2.042 94 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 94 L C 2.146 179.193 176.870 0.295 0.000 1.076 94 L CA 1.343 56.185 54.840 0.005 0.000 0.749 94 L CB -0.813 40.888 42.059 -0.596 0.000 0.893 94 L HN 0.306 nan 8.230 nan 0.000 0.432 95 N N 0.097 118.927 118.700 0.217 0.000 2.453 95 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 95 N C 1.665 177.296 175.510 0.201 0.000 1.041 95 N CA 0.962 54.164 53.050 0.253 0.000 0.900 95 N CB 0.033 38.626 38.487 0.177 0.000 0.961 95 N HN 0.459 nan 8.380 nan 0.000 0.443 96 K N 0.403 120.896 120.400 0.156 0.000 2.044 96 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 96 K C 1.073 177.765 176.600 0.153 0.000 1.045 96 K CA 0.773 57.136 56.287 0.127 0.000 0.951 96 K CB 0.077 32.624 32.500 0.079 0.000 0.738 96 K HN -0.027 nan 8.250 nan 0.000 0.443 97 D N 0.648 121.133 120.400 0.142 0.000 2.144 97 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 97 D C 1.392 177.737 176.300 0.075 0.000 0.984 97 D CA 1.179 55.210 54.000 0.052 0.000 0.834 97 D CB -0.144 40.510 40.800 -0.243 0.000 0.955 97 D HN 0.091 nan 8.370 nan 0.000 0.465 98 F N 0.057 120.148 119.950 0.234 0.000 2.811 98 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 98 F C 1.595 177.496 175.800 0.169 0.000 1.151 98 F CA 0.251 58.406 58.000 0.258 0.000 1.412 98 F CB 0.403 39.600 39.000 0.329 0.000 1.113 98 F HN -0.236 nan 8.300 nan 0.000 0.579 99 R N -0.024 120.633 120.500 0.261 0.000 2.572 99 R HA 0.097 4.437 4.340 -0.000 0.000 0.370 99 R C 0.408 176.786 176.300 0.130 0.000 1.005 99 R CA -0.191 56.011 56.100 0.170 0.000 1.146 99 R CB -0.144 30.243 30.300 0.145 0.000 1.390 99 R HN 0.098 nan 8.270 nan 0.000 0.553 100 K N 1.287 121.772 120.400 0.143 0.000 3.071 100 K HA -0.163 4.157 4.320 -0.000 0.000 0.265 100 K C -0.112 176.539 176.600 0.085 0.000 1.060 100 K CA 0.405 56.758 56.287 0.111 0.000 0.767 100 K CB -1.115 31.440 32.500 0.093 0.000 1.241 100 K HN 0.229 nan 8.250 nan 0.000 0.486 101 L N 0.809 122.087 121.223 0.092 0.000 2.693 101 L HA 0.072 4.412 4.340 -0.000 0.000 0.235 101 L C 0.592 177.499 176.870 0.061 0.000 1.127 101 L CA -0.377 54.505 54.840 0.070 0.000 0.914 101 L CB -0.032 42.071 42.059 0.073 0.000 1.193 101 L HN 0.296 nan 8.230 nan 0.000 0.502 102 N N 0.111 118.853 118.700 0.070 0.000 2.468 102 N HA -0.064 4.676 4.740 -0.000 0.000 0.265 102 N C 1.002 176.535 175.510 0.039 0.000 1.199 102 N CA 0.540 53.626 53.050 0.059 0.000 0.928 102 N CB 1.313 39.849 38.487 0.081 0.000 1.059 102 N HN 0.060 nan 8.380 nan 0.000 0.467 103 S N 1.501 117.218 115.700 0.029 0.000 2.383 103 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 103 S C 0.970 175.577 174.600 0.011 0.000 1.030 103 S CA 1.243 59.454 58.200 0.018 0.000 1.002 103 S CB -0.477 62.732 63.200 0.015 0.000 0.829 103 S HN 0.774 nan 8.310 nan 0.000 0.467 104 D N 1.407 121.814 120.400 0.013 0.000 2.378 104 D HA 0.036 4.676 4.640 -0.000 0.000 0.227 104 D C 1.454 177.745 176.300 -0.015 0.000 1.012 104 D CA 0.151 54.153 54.000 0.002 0.000 0.905 104 D CB -0.601 40.204 40.800 0.008 0.000 0.895 104 D HN 0.338 nan 8.370 nan 0.000 0.532 105 V N 1.043 120.950 119.914 -0.011 0.000 2.720 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.256 105 V C 2.262 178.337 176.094 -0.032 0.000 1.082 105 V CA 2.058 64.340 62.300 -0.029 0.000 1.101 105 V CB -0.782 31.038 31.823 -0.006 0.000 0.693 105 V HN 0.475 nan 8.190 nan 0.000 0.479 106 S N -0.846 114.841 115.700 -0.021 0.000 2.465 106 S HA -0.280 4.189 4.470 -0.000 0.000 0.241 106 S C 1.680 176.258 174.600 -0.037 0.000 1.000 106 S CA 1.557 59.743 58.200 -0.024 0.000 0.964 106 S CB -0.458 62.733 63.200 -0.015 0.000 0.763 106 S HN 0.789 nan 8.310 nan 0.000 0.512 107 Q N 0.675 120.452 119.800 -0.039 0.000 2.435 107 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 107 Q C -0.033 175.922 176.000 -0.075 0.000 0.956 107 Q CA 0.171 55.948 55.803 -0.043 0.000 0.917 107 Q CB -0.100 28.624 28.738 -0.023 0.000 0.997 107 Q HN 0.428 nan 8.270 nan 0.000 0.497 108 V N 3.592 123.458 119.914 -0.080 0.000 2.540 108 V HA 0.011 4.131 4.120 -0.000 0.000 0.297 108 V C -2.004 174.014 176.094 -0.126 0.000 1.024 108 V CA -1.072 61.179 62.300 -0.081 0.000 1.105 108 V CB 0.054 31.852 31.823 -0.042 0.000 0.938 108 V HN 0.115 nan 8.190 nan 0.000 0.482 109 P HA 0.009 nan 4.420 nan 0.000 0.262 109 P C 0.947 178.066 177.300 -0.301 0.000 1.182 109 P CA 0.322 63.140 63.100 -0.469 0.000 0.761 109 P CB 0.476 31.563 31.700 -1.022 0.000 0.795 110 S N 1.805 117.344 115.700 -0.269 0.000 2.440 110 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 110 S C 1.831 176.337 174.600 -0.157 0.000 1.010 110 S CA 1.140 59.244 58.200 -0.161 0.000 0.972 110 S CB -1.171 61.954 63.200 -0.126 0.000 0.774 110 S HN 0.341 nan 8.310 nan 0.000 0.501 111 V N -0.074 119.664 119.914 -0.292 0.000 2.720 111 V HA -0.034 4.086 4.120 -0.000 0.000 0.256 111 V C 1.138 177.135 176.094 -0.161 0.000 1.082 111 V CA 1.321 63.440 62.300 -0.302 0.000 1.101 111 V CB -0.612 30.905 31.823 -0.509 0.000 0.693 111 V HN 0.771 nan 8.190 nan 0.000 0.479 112 W N -0.949 120.307 121.300 -0.075 0.000 3.005 112 W HA 0.363 5.023 4.660 0.000 0.000 0.374 112 W C 2.265 178.744 176.519 -0.066 0.000 1.076 112 W CA -0.017 57.290 57.345 -0.064 0.000 1.794 112 W CB -0.723 28.686 29.460 -0.084 0.000 1.113 112 W HN 0.220 nan 8.180 nan 0.000 0.584 113 S N 1.626 117.390 115.700 0.107 0.000 2.380 113 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 113 S C 1.825 176.460 174.600 0.058 0.000 1.043 113 S CA 2.075 60.306 58.200 0.053 0.000 1.038 113 S CB -0.443 62.764 63.200 0.011 0.000 0.872 113 S HN 0.458 nan 8.310 nan 0.000 0.456 114 N N 1.484 120.226 118.700 0.069 0.000 2.453 114 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 114 N C 1.405 176.951 175.510 0.059 0.000 1.041 114 N CA 0.779 53.863 53.050 0.057 0.000 0.900 114 N CB -0.362 38.159 38.487 0.057 0.000 0.961 114 N HN 0.409 nan 8.380 nan 0.000 0.443 115 L N 0.464 121.732 121.223 0.075 0.000 2.477 115 L HA 0.289 4.629 4.340 -0.000 0.000 0.220 115 L C 0.774 177.660 176.870 0.028 0.000 1.106 115 L CA -0.110 54.757 54.840 0.045 0.000 0.851 115 L CB -0.033 42.041 42.059 0.024 0.000 0.994 115 L HN -0.015 nan 8.230 nan 0.000 0.462 116 I N 1.050 121.640 120.570 0.033 0.000 2.683 116 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 116 I C 0.615 176.762 176.117 0.050 0.000 1.175 116 I CA 0.071 61.387 61.300 0.027 0.000 1.429 116 I CB 0.589 38.599 38.000 0.017 0.000 1.371 116 I HN 0.008 nan 8.210 nan 0.000 0.569 117 A N 5.191 128.061 122.820 0.083 0.000 2.340 117 A HA 0.450 4.770 4.320 -0.000 0.000 0.331 117 A C -0.740 176.913 177.584 0.115 0.000 1.140 117 A CA -0.578 51.513 52.037 0.090 0.000 0.801 117 A CB 1.127 20.180 19.000 0.088 0.000 1.234 117 A HN 0.672 nan 8.150 nan 0.000 0.469 118 D N 2.064 122.515 120.400 0.084 0.000 2.412 118 D HA 0.347 4.987 4.640 -0.000 0.000 0.224 118 D C 0.324 176.665 176.300 0.069 0.000 1.093 118 D CA -0.407 53.647 54.000 0.090 0.000 0.850 118 D CB 0.878 41.719 40.800 0.070 0.000 1.046 118 D HN 0.178 nan 8.370 nan 0.000 0.507 119 L N 3.372 124.641 121.223 0.077 0.000 2.376 119 L HA 0.196 4.536 4.340 -0.000 0.000 0.219 119 L C 1.974 178.876 176.870 0.053 0.000 1.133 119 L CA 1.025 55.884 54.840 0.032 0.000 0.816 119 L CB -0.662 41.393 42.059 -0.007 0.000 0.933 119 L HN 0.833 nan 8.230 nan 0.000 0.449 120 G N 0.159 109.004 108.800 0.076 0.000 2.246 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 120 G C 0.176 175.081 174.900 0.009 0.000 1.055 120 G CA 0.363 45.488 45.100 0.042 0.000 0.851 120 G HN 0.311 nan 8.290 nan 0.000 0.500 121 I N -0.383 120.205 120.570 0.029 0.000 2.509 121 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 121 I C 0.110 176.111 176.117 -0.193 0.000 1.020 121 I CA -0.803 60.407 61.300 -0.149 0.000 1.088 121 I CB 1.964 39.818 38.000 -0.243 0.000 1.267 121 I HN 0.125 nan 8.210 nan 0.000 0.430 122 E N 4.472 124.461 120.200 -0.353 0.000 2.359 122 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 122 E C -1.667 174.642 176.600 -0.484 0.000 0.920 122 E CA -0.731 55.538 56.400 -0.219 0.000 0.788 122 E CB 2.789 32.486 29.700 -0.004 0.000 1.279 122 E HN 0.247 nan 8.360 nan 0.000 0.438 123 F N 1.089 121.052 119.950 0.021 0.000 2.576 123 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 123 F C -0.598 175.284 175.800 0.136 0.000 1.078 123 F CA -0.964 57.023 58.000 -0.021 0.000 0.921 123 F CB 1.240 40.132 39.000 -0.179 0.000 1.232 123 F HN 0.365 nan 8.300 nan 0.000 0.459 124 F N -0.186 119.823 119.950 0.099 0.000 2.601 124 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 124 F C -1.652 174.173 175.800 0.041 0.000 1.089 124 F CA -1.531 56.502 58.000 0.055 0.000 0.940 124 F CB 0.994 40.014 39.000 0.033 0.000 1.273 124 F HN 0.252 nan 8.300 nan 0.000 0.450 125 L N 3.498 124.771 121.223 0.084 0.000 2.513 125 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 125 L C 0.914 177.817 176.870 0.055 0.000 1.187 125 L CA -0.406 54.418 54.840 -0.026 0.000 0.895 125 L CB 0.582 42.643 42.059 0.004 0.000 1.147 125 L HN 0.968 nan 8.230 nan 0.000 0.483 126 A N 2.626 125.414 122.820 -0.053 0.000 2.561 126 A HA 0.147 4.467 4.320 -0.000 0.000 0.234 126 A C 1.199 178.950 177.584 0.279 0.000 1.055 126 A CA 0.506 52.632 52.037 0.149 0.000 0.756 126 A CB 0.096 19.319 19.000 0.372 0.000 0.986 126 A HN 0.906 nan 8.150 nan 0.000 0.505 127 T N -0.713 114.062 114.554 0.369 0.000 3.014 127 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 127 T C 0.512 175.341 174.700 0.216 0.000 1.060 127 T CA 0.457 62.711 62.100 0.257 0.000 1.040 127 T CB -0.014 68.984 68.868 0.217 0.000 0.971 127 T HN 0.603 nan 8.240 nan 0.000 0.497 128 K N 2.544 123.102 120.400 0.263 0.000 2.324 128 K HA 0.432 4.752 4.320 -0.000 0.000 0.253 128 K C -1.003 175.749 176.600 0.254 0.000 0.932 128 K CA -0.886 55.520 56.287 0.199 0.000 0.799 128 K CB 1.801 34.390 32.500 0.148 0.000 1.154 128 K HN 0.292 nan 8.250 nan 0.000 0.425 129 D N 2.015 122.454 120.400 0.066 0.000 2.414 129 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 129 D C -1.832 174.324 176.300 -0.239 0.000 1.252 129 D CA -1.771 52.068 54.000 -0.269 0.000 0.999 129 D CB 0.235 40.801 40.800 -0.389 0.000 1.093 129 D HN 0.095 nan 8.370 nan 0.000 0.515 130 P HA -0.021 nan 4.420 nan 0.000 0.222 130 P C -0.057 177.167 177.300 -0.126 0.000 1.147 130 P CA 1.185 64.141 63.100 -0.240 0.000 0.790 130 P CB -0.019 31.404 31.700 -0.462 0.000 0.780 131 N N -1.827 116.774 118.700 -0.166 0.000 2.214 131 N HA 0.275 5.015 4.740 -0.000 0.000 0.214 131 N C 0.866 176.342 175.510 -0.056 0.000 1.132 131 N CA 0.461 53.453 53.050 -0.096 0.000 0.856 131 N CB 0.215 38.637 38.487 -0.108 0.000 1.020 131 N HN -0.006 nan 8.380 nan 0.000 0.509 132 G N 0.286 109.064 108.800 -0.036 0.000 2.141 132 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 132 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 132 G C -0.413 174.488 174.900 0.002 0.000 0.982 132 G CA -0.463 44.635 45.100 -0.003 0.000 0.662 132 G HN 0.304 nan 8.290 nan 0.000 0.527 133 N N 0.560 119.251 118.700 -0.015 0.000 2.495 133 N HA 0.327 5.067 4.740 -0.000 0.000 0.280 133 N C 0.352 175.878 175.510 0.027 0.000 1.168 133 N CA -0.416 52.632 53.050 -0.002 0.000 0.978 133 N CB 0.574 39.048 38.487 -0.021 0.000 1.191 133 N HN 0.433 nan 8.380 nan 0.000 0.497 134 Q N 0.277 120.099 119.800 0.036 0.000 2.315 134 Q HA 0.096 4.436 4.340 -0.000 0.000 0.289 134 Q C -0.074 175.970 176.000 0.074 0.000 1.044 134 Q CA 0.830 56.668 55.803 0.059 0.000 0.920 134 Q CB 0.606 29.372 28.738 0.046 0.000 1.214 134 Q HN 0.466 nan 8.270 nan 0.000 0.392 135 T N -0.745 113.875 114.554 0.110 0.000 2.868 135 T HA 0.249 4.599 4.350 -0.000 0.000 0.306 135 T C 0.751 175.524 174.700 0.121 0.000 1.224 135 T CA -0.243 61.941 62.100 0.140 0.000 1.012 135 T CB 1.470 70.488 68.868 0.250 0.000 1.221 135 T HN 0.698 nan 8.240 nan 0.000 0.499 136 T N -0.296 114.314 114.554 0.093 0.000 3.088 136 T HA 0.311 4.661 4.350 -0.000 0.000 0.259 136 T C 1.708 176.422 174.700 0.024 0.000 1.122 136 T CA 1.082 63.214 62.100 0.054 0.000 1.095 136 T CB -0.412 68.470 68.868 0.024 0.000 0.930 136 T HN 1.749 nan 8.240 nan 0.000 0.508 137 G N 1.265 110.078 108.800 0.022 0.000 2.148 137 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 137 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 137 G C -0.049 174.658 174.900 -0.322 0.000 0.981 137 G CA 0.249 45.267 45.100 -0.137 0.000 0.670 137 G HN 0.669 nan 8.290 nan 0.000 0.528 138 I N 1.409 121.849 120.570 -0.218 0.000 2.466 138 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 138 I C 0.470 176.485 176.117 -0.171 0.000 1.026 138 I CA -0.445 60.708 61.300 -0.246 0.000 1.078 138 I CB 2.264 40.183 38.000 -0.135 0.000 1.249 138 I HN 0.217 nan 8.210 nan 0.000 0.429 139 T N 3.007 117.432 114.554 -0.215 0.000 2.895 139 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 139 T C -0.284 174.425 174.700 0.016 0.000 1.014 139 T CA -0.895 61.185 62.100 -0.033 0.000 1.037 139 T CB 1.578 70.489 68.868 0.071 0.000 1.006 139 T HN 0.560 nan 8.240 nan 0.000 0.468 140 R N 1.467 122.026 120.500 0.100 0.000 2.483 140 R HA 0.555 4.895 4.340 -0.000 0.000 0.303 140 R C -1.121 175.335 176.300 0.259 0.000 0.987 140 R CA -0.696 55.528 56.100 0.207 0.000 0.881 140 R CB 2.270 32.690 30.300 0.199 0.000 1.177 140 R HN 0.725 nan 8.270 nan 0.000 0.451 141 T N 2.493 117.179 114.554 0.219 0.000 2.847 141 T HA 0.177 4.527 4.350 -0.000 0.000 0.291 141 T C -0.616 173.882 174.700 -0.338 0.000 0.998 141 T CA -0.579 61.529 62.100 0.014 0.000 0.967 141 T CB 1.694 70.570 68.868 0.013 0.000 0.954 141 T HN 0.418 nan 8.240 nan 0.000 0.441 142 Q N 1.943 121.381 119.800 -0.603 0.000 2.352 142 Q HA 0.466 4.806 4.340 -0.000 0.000 0.260 142 Q C -0.391 175.282 176.000 -0.545 0.000 0.976 142 Q CA 0.074 55.173 55.803 -1.173 0.000 0.881 142 Q CB 0.785 28.838 28.738 -1.142 0.000 1.235 142 Q HN 0.646 nan 8.270 nan 0.000 0.419 143 T N 0.349 114.625 114.554 -0.463 0.000 2.903 143 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 143 T C 0.379 174.986 174.700 -0.155 0.000 1.093 143 T CA -0.139 61.852 62.100 -0.180 0.000 1.002 143 T CB 1.347 70.231 68.868 0.027 0.000 1.127 143 T HN 0.683 nan 8.240 nan 0.000 0.488 144 S N 1.438 117.072 115.700 -0.111 0.000 2.535 144 S HA 0.210 4.680 4.470 -0.000 0.000 0.214 144 S C 0.635 175.164 174.600 -0.118 0.000 0.980 144 S CA -0.217 57.924 58.200 -0.099 0.000 0.907 144 S CB -0.123 63.026 63.200 -0.085 0.000 0.790 144 S HN 0.511 nan 8.310 nan 0.000 0.510 145 V N 3.758 123.572 119.914 -0.166 0.000 2.585 145 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 145 V C 1.780 177.708 176.094 -0.277 0.000 1.035 145 V CA 0.787 62.876 62.300 -0.350 0.000 1.084 145 V CB 0.836 32.250 31.823 -0.682 0.000 0.953 145 V HN 0.708 nan 8.190 nan 0.000 0.483 146 T N 1.016 115.424 114.554 -0.243 0.000 3.037 146 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 146 T C 0.025 174.789 174.700 0.106 0.000 1.079 146 T CA 0.142 62.237 62.100 -0.008 0.000 1.067 146 T CB -0.016 68.911 68.868 0.099 0.000 0.948 146 T HN 0.593 nan 8.240 nan 0.000 0.496 147 F N -0.365 119.429 119.950 -0.260 0.000 2.654 147 F HA 0.785 5.312 4.527 -0.000 0.000 0.308 147 F C -1.849 173.697 175.800 -0.425 0.000 1.108 147 F CA -2.465 55.424 58.000 -0.184 0.000 0.957 147 F CB 0.854 39.815 39.000 -0.064 0.000 1.309 147 F HN -0.150 nan 8.300 nan 0.000 0.446 148 F N 0.433 120.458 119.950 0.125 0.000 2.594 148 F HA 0.840 5.367 4.527 -0.000 0.000 0.335 148 F C 0.507 176.400 175.800 0.155 0.000 1.058 148 F CA -0.338 57.679 58.000 0.027 0.000 0.981 148 F CB 2.410 41.432 39.000 0.036 0.000 1.289 148 F HN 0.840 nan 8.300 nan 0.000 0.490 149 T N -4.178 110.536 114.554 0.267 0.000 2.804 149 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 149 T C 0.659 175.302 174.700 -0.094 0.000 1.099 149 T CA -0.063 62.111 62.100 0.124 0.000 1.011 149 T CB 1.052 69.986 68.868 0.111 0.000 1.291 149 T HN 0.676 nan 8.240 nan 0.000 0.523 150 T N -1.040 113.316 114.554 -0.329 0.000 3.098 150 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 150 T C 1.689 176.182 174.700 -0.344 0.000 1.145 150 T CA 0.979 62.613 62.100 -0.775 0.000 1.092 150 T CB -0.785 67.737 68.868 -0.577 0.000 0.908 150 T HN 0.472 nan 8.240 nan 0.000 0.526 151 S N 1.471 117.104 115.700 -0.113 0.000 2.603 151 S HA 0.033 4.502 4.470 -0.000 0.000 0.229 151 S C 0.404 175.046 174.600 0.069 0.000 0.972 151 S CA 0.313 58.508 58.200 -0.007 0.000 0.935 151 S CB -0.333 62.872 63.200 0.007 0.000 0.769 151 S HN 0.571 nan 8.310 nan 0.000 0.536 152 D N 0.091 120.551 120.400 0.101 0.000 3.091 152 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 152 D C 0.560 176.946 176.300 0.144 0.000 1.129 152 D CA 0.737 54.815 54.000 0.130 0.000 0.913 152 D CB -1.434 39.463 40.800 0.162 0.000 1.101 152 D HN 0.413 nan 8.370 nan 0.000 0.426 153 E N 0.207 120.515 120.200 0.179 0.000 2.209 153 E HA -0.097 4.252 4.350 -0.000 0.000 0.196 153 E C 2.025 178.746 176.600 0.201 0.000 0.993 153 E CA 0.946 57.495 56.400 0.247 0.000 0.819 153 E CB 0.048 29.897 29.700 0.248 0.000 0.745 153 E HN 0.352 nan 8.360 nan 0.000 0.477 154 V N 0.660 120.527 119.914 -0.079 0.000 2.970 154 V HA -0.162 3.957 4.120 -0.000 0.000 0.260 154 V C 1.108 176.758 176.094 -0.740 0.000 1.100 154 V CA 1.437 63.335 62.300 -0.670 0.000 1.122 154 V CB -0.163 31.029 31.823 -1.051 0.000 0.721 154 V HN 0.189 nan 8.190 nan 0.000 0.483 155 K N -0.781 119.169 120.400 -0.749 0.000 2.374 155 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 155 K C -0.620 175.496 176.600 -0.806 0.000 1.023 155 K CA 0.038 55.686 56.287 -1.065 0.000 1.103 155 K CB 0.329 32.022 32.500 -1.346 0.000 0.848 155 K HN 0.397 nan 8.250 nan 0.000 0.528 156 F N -0.705 119.172 119.950 -0.121 0.000 2.547 156 F HA 0.305 4.832 4.527 -0.000 0.000 0.316 156 F C 1.036 176.832 175.800 -0.006 0.000 1.121 156 F CA -1.009 56.973 58.000 -0.029 0.000 0.911 156 F CB 1.562 40.549 39.000 -0.022 0.000 1.179 156 F HN -0.190 nan 8.300 nan 0.000 0.443 157 A N 1.330 124.254 122.820 0.172 0.000 1.908 157 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 157 A C 2.318 179.966 177.584 0.106 0.000 1.181 157 A CA 2.371 54.473 52.037 0.109 0.000 0.627 157 A CB -1.042 18.008 19.000 0.085 0.000 0.818 157 A HN 0.836 nan 8.150 nan 0.000 0.445 158 S N 0.398 116.173 115.700 0.126 0.000 2.402 158 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 158 S C 1.563 176.192 174.600 0.047 0.000 1.030 158 S CA 1.774 60.013 58.200 0.065 0.000 1.003 158 S CB -0.754 62.463 63.200 0.028 0.000 0.813 158 S HN 0.977 nan 8.310 nan 0.000 0.477 159 S N -0.418 115.339 115.700 0.095 0.000 2.574 159 S HA 0.606 5.076 4.470 -0.000 0.000 0.242 159 S C 1.178 175.848 174.600 0.118 0.000 0.982 159 S CA -0.011 58.234 58.200 0.075 0.000 0.977 159 S CB -0.056 63.198 63.200 0.090 0.000 0.814 159 S HN 1.478 nan 8.310 nan 0.000 0.464 160 G N -0.108 108.758 108.800 0.110 0.000 2.136 160 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.242 160 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.242 160 G C 0.431 175.471 174.900 0.233 0.000 0.989 160 G CA -0.098 45.078 45.100 0.127 0.000 0.682 160 G HN 1.026 nan 8.290 nan 0.000 0.522 161 G N -0.779 108.120 108.800 0.165 0.000 3.099 161 G HA2 0.698 4.658 3.960 -0.000 0.000 0.151 161 G HA3 0.698 4.658 3.960 -0.000 0.000 0.151 161 G C -0.457 174.453 174.900 0.017 0.000 1.265 161 G CA 0.484 45.596 45.100 0.020 0.000 0.981 161 G HN 0.694 nan 8.290 nan 0.000 0.601 162 E N -0.172 120.036 120.200 0.014 0.000 2.290 162 E HA 0.378 4.728 4.350 -0.000 0.000 0.274 162 E C -1.525 175.075 176.600 0.000 0.000 0.889 162 E CA -0.662 55.745 56.400 0.010 0.000 0.760 162 E CB 1.507 31.181 29.700 -0.043 0.000 1.206 162 E HN 0.222 nan 8.360 nan 0.000 0.419 163 D N 2.037 122.422 120.400 -0.025 0.000 2.423 163 D HA 0.290 4.930 4.640 -0.000 0.000 0.238 163 D C -0.237 176.051 176.300 -0.021 0.000 1.142 163 D CA 0.267 54.258 54.000 -0.015 0.000 0.884 163 D CB 0.921 41.754 40.800 0.055 0.000 1.199 163 D HN 0.545 nan 8.370 nan 0.000 0.438 164 A N 2.119 125.009 122.820 0.116 0.000 2.462 164 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 164 A C -0.304 177.453 177.584 0.289 0.000 1.076 164 A CA -0.251 51.904 52.037 0.195 0.000 0.773 164 A CB 0.079 19.267 19.000 0.313 0.000 1.010 164 A HN 0.418 nan 8.150 nan 0.000 0.493 165 W N 0.993 122.266 121.300 -0.045 0.000 2.129 165 W HA 0.441 5.101 4.660 -0.000 0.000 0.349 165 W C -2.207 174.352 176.519 0.067 0.000 1.279 165 W CA -2.129 55.161 57.345 -0.091 0.000 1.306 165 W CB -0.650 28.566 29.460 -0.407 0.000 1.140 165 W HN 0.398 nan 8.180 nan 0.000 0.613 166 P HA 0.016 nan 4.420 nan 0.000 0.258 166 P C 0.318 177.834 177.300 0.361 0.000 1.187 166 P CA 0.658 63.932 63.100 0.290 0.000 0.767 166 P CB 0.309 32.145 31.700 0.226 0.000 0.770 167 A N 4.290 127.288 122.820 0.297 0.000 2.168 167 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 167 A C 1.645 179.424 177.584 0.324 0.000 1.152 167 A CA 1.327 53.587 52.037 0.372 0.000 0.716 167 A CB -0.696 18.513 19.000 0.347 0.000 0.794 167 A HN 0.561 nan 8.150 nan 0.000 0.465 168 D N -0.761 119.696 120.400 0.096 0.000 2.347 168 D HA -0.088 4.552 4.640 -0.000 0.000 0.215 168 D C 1.596 177.496 176.300 -0.666 0.000 0.976 168 D CA 0.699 54.600 54.000 -0.165 0.000 0.884 168 D CB -0.236 40.500 40.800 -0.107 0.000 0.915 168 D HN 0.517 nan 8.370 nan 0.000 0.526 169 R N -1.758 118.483 120.500 -0.433 0.000 2.435 169 R HA 0.196 4.536 4.340 -0.000 0.000 0.221 169 R C -0.259 175.713 176.300 -0.546 0.000 0.885 169 R CA -0.036 55.662 56.100 -0.669 0.000 1.018 169 R CB 0.793 30.769 30.300 -0.540 0.000 1.259 169 R HN 0.106 nan 8.270 nan 0.000 0.597 170 Y N 0.127 120.558 120.300 0.218 0.000 2.512 170 Y HA 0.328 4.878 4.550 -0.000 0.000 0.348 170 Y C -0.665 175.435 175.900 0.333 0.000 0.990 170 Y CA -1.445 56.823 58.100 0.280 0.000 1.033 170 Y CB 1.617 40.179 38.460 0.170 0.000 1.259 170 Y HN -0.194 nan 8.280 nan 0.000 0.461 171 L N 4.439 125.755 121.223 0.154 0.000 2.283 171 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 171 L C -0.550 176.105 176.870 -0.357 0.000 1.073 171 L CA -0.276 54.364 54.840 -0.333 0.000 0.822 171 L CB -0.171 41.441 42.059 -0.746 0.000 1.186 171 L HN 0.538 nan 8.230 nan 0.000 0.436 172 N N 6.941 125.432 118.700 -0.348 0.000 2.430 172 N HA 0.284 5.024 4.740 -0.000 0.000 0.265 172 N C -0.794 174.308 175.510 -0.679 0.000 1.100 172 N CA 0.046 52.711 53.050 -0.642 0.000 0.961 172 N CB 1.256 39.308 38.487 -0.725 0.000 1.075 172 N HN 0.569 nan 8.380 nan 0.000 0.478 173 I N 2.408 122.527 120.570 -0.750 0.000 2.382 173 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 173 I C -0.183 175.624 176.117 -0.517 0.000 1.007 173 I CA -0.726 60.283 61.300 -0.485 0.000 1.142 173 I CB 1.359 39.144 38.000 -0.358 0.000 1.289 173 I HN 0.276 nan 8.210 nan 0.000 0.453 174 W N 5.877 127.013 121.300 -0.274 0.000 2.417 174 W HA 0.540 5.200 4.660 -0.000 0.000 0.317 174 W C -0.683 175.618 176.519 -0.364 0.000 1.121 174 W CA -0.642 56.541 57.345 -0.269 0.000 1.208 174 W CB 2.042 31.342 29.460 -0.267 0.000 1.253 174 W HN 0.095 nan 8.180 nan 0.000 0.533 175 V N 3.900 123.710 119.914 -0.173 0.000 2.444 175 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 175 V C 0.178 176.210 176.094 -0.103 0.000 1.022 175 V CA -0.607 61.525 62.300 -0.280 0.000 0.850 175 V CB 1.086 32.556 31.823 -0.589 0.000 0.992 175 V HN 0.717 nan 8.190 nan 0.000 0.426 176 C N 2.019 121.301 119.300 -0.031 0.000 3.213 176 C HA 0.667 5.127 4.460 -0.000 0.000 0.319 176 C C 1.312 176.428 174.990 0.210 0.000 1.386 176 C CA -0.521 58.556 59.018 0.098 0.000 1.494 176 C CB 1.550 29.312 27.740 0.036 0.000 1.905 176 C HN 0.901 nan 8.230 nan 0.000 0.456 177 H N -0.334 118.856 119.070 0.200 0.000 2.384 177 H HA 0.404 4.960 4.556 -0.000 0.000 0.300 177 H C 0.225 175.654 175.328 0.168 0.000 1.057 177 H CA 1.672 57.821 56.048 0.168 0.000 1.370 177 H CB 0.213 30.078 29.762 0.172 0.000 1.417 177 H HN 0.550 nan 8.280 nan 0.000 0.527 178 V N 1.581 121.598 119.914 0.172 0.000 2.638 178 V HA 0.328 4.447 4.120 -0.000 0.000 0.306 178 V C -0.844 175.392 176.094 0.238 0.000 1.052 178 V CA -0.811 61.549 62.300 0.100 0.000 0.885 178 V CB 2.292 34.191 31.823 0.126 0.000 0.999 178 V HN 0.128 nan 8.190 nan 0.000 0.424 179 L N 4.576 125.894 121.223 0.159 0.000 2.410 179 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 179 L C -0.503 176.439 176.870 0.119 0.000 0.983 179 L CA -0.590 54.372 54.840 0.203 0.000 0.822 179 L CB 2.336 44.512 42.059 0.195 0.000 1.285 179 L HN 0.565 nan 8.230 nan 0.000 0.409 180 K N 1.315 121.799 120.400 0.140 0.000 2.375 180 K HA 0.514 4.834 4.320 -0.000 0.000 0.249 180 K C -0.413 176.207 176.600 0.033 0.000 0.942 180 K CA -0.677 55.639 56.287 0.049 0.000 0.806 180 K CB 2.526 35.022 32.500 -0.007 0.000 1.227 180 K HN 0.670 nan 8.250 nan 0.000 0.430 181 S N 0.563 116.266 115.700 0.005 0.000 2.626 181 S HA 0.081 4.551 4.470 -0.000 0.000 0.257 181 S C 0.953 175.556 174.600 0.004 0.000 1.288 181 S CA -0.382 57.815 58.200 -0.005 0.000 0.980 181 S CB 0.667 63.880 63.200 0.021 0.000 0.975 181 S HN 0.533 nan 8.310 nan 0.000 0.577 182 E N 0.594 120.795 120.200 0.002 0.000 2.204 182 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 182 E C 1.635 178.248 176.600 0.021 0.000 0.990 182 E CA 1.231 57.640 56.400 0.015 0.000 0.821 182 E CB -0.594 29.115 29.700 0.015 0.000 0.750 182 E HN 0.817 nan 8.360 nan 0.000 0.477 183 I N -3.972 116.610 120.570 0.019 0.000 3.793 183 I HA 0.345 4.515 4.170 -0.000 0.000 0.315 183 I C 1.150 177.264 176.117 -0.006 0.000 1.275 183 I CA 0.631 61.939 61.300 0.014 0.000 1.214 183 I CB 0.166 38.181 38.000 0.024 0.000 1.018 183 I HN 0.037 nan 8.210 nan 0.000 0.439 184 G N 1.193 109.984 108.800 -0.016 0.000 2.157 184 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 184 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 184 G C -0.043 174.816 174.900 -0.068 0.000 0.982 184 G CA -0.009 45.056 45.100 -0.057 0.000 0.650 184 G HN 0.637 nan 8.290 nan 0.000 0.527 185 Q N 0.550 120.327 119.800 -0.038 0.000 2.337 185 Q HA 0.441 4.781 4.340 -0.000 0.000 0.270 185 Q C -0.124 175.846 176.000 -0.050 0.000 1.002 185 Q CA -0.168 55.610 55.803 -0.042 0.000 0.888 185 Q CB 0.877 29.604 28.738 -0.018 0.000 1.222 185 Q HN 0.350 nan 8.270 nan 0.000 0.400 186 D N 2.184 122.544 120.400 -0.066 0.000 2.417 186 D HA 0.230 4.869 4.640 -0.000 0.000 0.250 186 D C -0.663 175.601 176.300 -0.059 0.000 1.166 186 D CA 0.065 54.026 54.000 -0.065 0.000 0.881 186 D CB 0.431 41.186 40.800 -0.074 0.000 1.164 186 D HN 0.473 nan 8.370 nan 0.000 0.467 187 I N -0.199 120.347 120.570 -0.040 0.000 3.108 187 I HA 0.341 4.511 4.170 -0.000 0.000 0.312 187 I C 0.025 176.104 176.117 -0.063 0.000 1.095 187 I CA -1.047 60.222 61.300 -0.051 0.000 1.000 187 I CB 1.811 39.819 38.000 0.015 0.000 1.229 187 I HN 0.278 nan 8.210 nan 0.000 0.454 188 L N 1.591 122.743 121.223 -0.120 0.000 2.463 188 L HA 0.554 4.894 4.340 -0.000 0.000 0.219 188 L C 0.933 177.793 176.870 -0.017 0.000 1.088 188 L CA 0.544 55.298 54.840 -0.143 0.000 0.849 188 L CB 0.175 42.020 42.059 -0.357 0.000 1.012 188 L HN 0.945 nan 8.230 nan 0.000 0.468 189 G N -0.996 107.844 108.800 0.066 0.000 2.466 189 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 189 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 189 G C -2.228 172.849 174.900 0.295 0.000 1.460 189 G CA -0.381 44.806 45.100 0.145 0.000 0.791 189 G HN -0.032 nan 8.290 nan 0.000 0.505 190 Y N -1.800 118.570 120.300 0.117 0.000 2.624 190 Y HA 0.868 5.418 4.550 -0.000 0.000 0.334 190 Y C -0.380 175.587 175.900 0.112 0.000 1.155 190 Y CA -1.016 57.165 58.100 0.136 0.000 1.046 190 Y CB 1.159 39.683 38.460 0.106 0.000 1.316 190 Y HN 1.365 nan 8.280 nan 0.000 0.457 191 A N 2.181 125.074 122.820 0.121 0.000 2.386 191 A HA 0.706 5.026 4.320 -0.000 0.000 0.308 191 A C -1.503 176.099 177.584 0.029 0.000 1.128 191 A CA -0.997 51.031 52.037 -0.015 0.000 0.789 191 A CB 2.058 21.027 19.000 -0.052 0.000 1.325 191 A HN 0.848 nan 8.150 nan 0.000 0.437 192 Q N 0.715 120.551 119.800 0.059 0.000 2.322 192 Q HA 0.577 4.917 4.340 -0.000 0.000 0.265 192 Q C -1.527 174.499 176.000 0.042 0.000 0.985 192 Q CA -0.454 55.425 55.803 0.126 0.000 0.849 192 Q CB 0.734 29.592 28.738 0.200 0.000 1.274 192 Q HN 0.587 nan 8.270 nan 0.000 0.449 193 F N 3.902 123.878 119.950 0.043 0.000 2.485 193 F HA 0.254 4.781 4.527 -0.000 0.000 0.327 193 F C -1.519 174.248 175.800 -0.054 0.000 1.203 193 F CA -1.326 56.653 58.000 -0.034 0.000 1.295 193 F CB -0.005 38.959 39.000 -0.060 0.000 1.191 193 F HN 0.530 nan 8.300 nan 0.000 0.588 194 P HA 0.171 nan 4.420 nan 0.000 0.269 194 P C 0.509 177.838 177.300 0.049 0.000 1.217 194 P CA 0.709 63.784 63.100 -0.042 0.000 0.783 194 P CB 0.523 32.167 31.700 -0.092 0.000 0.898 195 G N -0.148 108.670 108.800 0.030 0.000 2.194 195 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.236 195 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.236 195 G C 0.566 175.509 174.900 0.072 0.000 0.987 195 G CA -0.099 45.030 45.100 0.049 0.000 0.635 195 G HN 0.902 nan 8.290 nan 0.000 0.520 196 G N 0.343 109.201 108.800 0.096 0.000 2.557 196 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 196 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 196 G C -1.669 173.301 174.900 0.117 0.000 1.237 196 G CA -0.358 44.812 45.100 0.115 0.000 0.978 196 G HN 0.309 nan 8.290 nan 0.000 0.498 197 P HA 0.238 nan 4.420 nan 0.000 0.271 197 P C 0.651 178.042 177.300 0.152 0.000 1.216 197 P CA 0.140 63.317 63.100 0.129 0.000 0.776 197 P CB 1.452 33.234 31.700 0.136 0.000 0.881 198 A N 3.135 126.044 122.820 0.148 0.000 1.978 198 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 198 A C 1.909 179.603 177.584 0.182 0.000 1.170 198 A CA 1.684 53.826 52.037 0.175 0.000 0.636 198 A CB -1.021 18.071 19.000 0.153 0.000 0.810 198 A HN 0.564 nan 8.150 nan 0.000 0.448 199 E N -0.530 119.764 120.200 0.157 0.000 2.209 199 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 199 E C 1.590 178.194 176.600 0.006 0.000 0.993 199 E CA 1.672 58.141 56.400 0.114 0.000 0.819 199 E CB -0.199 29.630 29.700 0.215 0.000 0.745 199 E HN 0.806 nan 8.360 nan 0.000 0.477 200 T N -2.923 111.683 114.554 0.085 0.000 3.231 200 T HA 0.159 4.509 4.350 -0.000 0.000 0.292 200 T C -0.121 174.675 174.700 0.161 0.000 1.001 200 T CA -0.486 61.622 62.100 0.013 0.000 0.920 200 T CB -0.099 68.794 68.868 0.041 0.000 1.140 200 T HN -0.089 nan 8.240 nan 0.000 0.525 201 D N 0.660 121.226 120.400 0.275 0.000 2.389 201 D HA 0.531 5.171 4.640 -0.000 0.000 0.247 201 D C 0.856 177.440 176.300 0.474 0.000 1.128 201 D CA 1.443 55.663 54.000 0.366 0.000 0.884 201 D CB 0.128 41.153 40.800 0.375 0.000 1.194 201 D HN 0.584 nan 8.370 nan 0.000 0.441 202 G N 0.847 109.925 108.800 0.463 0.000 2.278 202 G HA2 0.268 4.228 3.960 -0.000 0.000 0.265 202 G HA3 0.268 4.228 3.960 -0.000 0.000 0.265 202 G C -1.032 173.937 174.900 0.115 0.000 1.329 202 G CA -0.375 44.852 45.100 0.211 0.000 1.017 202 G HN 1.172 nan 8.290 nan 0.000 0.472 203 V N -2.873 117.036 119.914 -0.008 0.000 3.040 203 V HA 0.943 5.062 4.120 -0.000 0.000 0.312 203 V C -0.368 175.694 176.094 -0.052 0.000 1.115 203 V CA -0.998 61.246 62.300 -0.093 0.000 0.998 203 V CB 1.673 33.416 31.823 -0.133 0.000 1.042 203 V HN 1.472 nan 8.190 nan 0.000 0.433 204 V N 4.155 123.929 119.914 -0.233 0.000 2.588 204 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 204 V C -0.687 175.356 176.094 -0.085 0.000 1.042 204 V CA -0.359 61.831 62.300 -0.184 0.000 0.877 204 V CB 1.620 33.188 31.823 -0.424 0.000 0.996 204 V HN 0.809 nan 8.190 nan 0.000 0.425 205 I N 4.471 125.013 120.570 -0.047 0.000 2.582 205 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 205 I C 0.019 176.134 176.117 -0.003 0.000 1.066 205 I CA -0.806 60.508 61.300 0.023 0.000 1.053 205 I CB 2.105 40.197 38.000 0.154 0.000 1.241 205 I HN 0.531 nan 8.210 nan 0.000 0.421 206 V N 2.032 121.971 119.914 0.041 0.000 2.811 206 V HA 0.163 4.283 4.120 -0.000 0.000 0.302 206 V C 1.392 177.533 176.094 0.079 0.000 1.063 206 V CA -0.117 62.209 62.300 0.043 0.000 1.088 206 V CB 0.781 32.614 31.823 0.016 0.000 0.982 206 V HN 0.942 nan 8.190 nan 0.000 0.485 207 D N 3.529 123.987 120.400 0.097 0.000 2.144 207 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 207 D C 1.639 178.052 176.300 0.189 0.000 0.984 207 D CA 1.726 55.811 54.000 0.141 0.000 0.834 207 D CB 0.111 41.007 40.800 0.160 0.000 0.955 207 D HN 0.818 nan 8.370 nan 0.000 0.465 208 A N 0.412 123.327 122.820 0.159 0.000 2.239 208 A HA 0.348 4.668 4.320 -0.000 0.000 0.209 208 A C 1.959 179.641 177.584 0.163 0.000 1.171 208 A CA 0.949 53.077 52.037 0.151 0.000 0.768 208 A CB -0.194 18.880 19.000 0.124 0.000 0.790 208 A HN 0.403 nan 8.150 nan 0.000 0.478 209 A N -1.663 121.256 122.820 0.165 0.000 2.606 209 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 209 A C -0.310 177.397 177.584 0.204 0.000 1.174 209 A CA -0.302 51.836 52.037 0.169 0.000 0.958 209 A CB -0.084 18.955 19.000 0.065 0.000 1.194 209 A HN 0.345 nan 8.150 nan 0.000 0.526 210 F N 0.423 120.391 119.950 0.030 0.000 2.477 210 F HA 0.550 5.077 4.527 0.000 0.000 0.335 210 F C 0.659 176.457 175.800 -0.002 0.000 1.130 210 F CA 0.520 58.519 58.000 -0.001 0.000 0.948 210 F CB 1.243 40.235 39.000 -0.013 0.000 1.154 210 F HN 0.640 nan 8.300 nan 0.000 0.439 211 G N 3.600 112.148 108.800 -0.419 0.000 2.741 211 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.222 211 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.222 211 G C 0.178 175.016 174.900 -0.104 0.000 1.364 211 G CA -0.122 44.808 45.100 -0.284 0.000 0.866 211 G HN 1.401 nan 8.290 nan 0.000 0.555 212 T N -3.734 110.777 114.554 -0.071 0.000 3.231 212 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 212 T C 0.505 175.198 174.700 -0.012 0.000 1.001 212 T CA 1.294 63.374 62.100 -0.034 0.000 0.920 212 T CB 0.601 69.445 68.868 -0.040 0.000 1.140 212 T HN 1.779 nan 8.240 nan 0.000 0.525 213 T N -1.155 113.398 114.554 -0.002 0.000 2.648 213 T HA 0.599 4.949 4.350 -0.000 0.000 0.304 213 T C 0.775 175.489 174.700 0.023 0.000 1.312 213 T CA 0.867 62.971 62.100 0.007 0.000 1.023 213 T CB 1.036 69.903 68.868 -0.002 0.000 1.612 213 T HN 0.991 nan 8.240 nan 0.000 0.487 214 G N 1.086 109.898 108.800 0.020 0.000 2.596 214 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.304 214 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.304 214 G C 1.163 176.088 174.900 0.041 0.000 1.189 214 G CA 1.818 46.934 45.100 0.027 0.000 0.986 214 G HN 1.908 nan 8.290 nan 0.000 0.548 215 T N -0.273 114.319 114.554 0.063 0.000 3.129 215 T HA 0.605 4.955 4.350 -0.000 0.000 0.251 215 T C 1.230 175.989 174.700 0.099 0.000 1.117 215 T CA 1.395 63.544 62.100 0.082 0.000 1.034 215 T CB -0.085 68.846 68.868 0.105 0.000 0.968 215 T HN 1.986 nan 8.240 nan 0.000 0.526 216 A N 1.578 124.453 122.820 0.092 0.000 2.511 216 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 216 A C -0.076 177.555 177.584 0.080 0.000 1.069 216 A CA -0.213 51.883 52.037 0.097 0.000 0.763 216 A CB -0.132 18.913 19.000 0.075 0.000 1.001 216 A HN 0.625 nan 8.150 nan 0.000 0.498 217 L N 4.456 125.738 121.223 0.097 0.000 2.365 217 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 217 L C -2.124 174.773 176.870 0.045 0.000 1.000 217 L CA -2.304 52.578 54.840 0.069 0.000 0.819 217 L CB 2.508 44.614 42.059 0.080 0.000 1.284 217 L HN 0.515 nan 8.230 nan 0.000 0.418 218 P HA 0.069 nan 4.420 nan 0.000 0.267 218 P C -2.313 174.872 177.300 -0.191 0.000 1.200 218 P CA -0.878 62.162 63.100 -0.100 0.000 0.772 218 P CB 0.110 31.761 31.700 -0.083 0.000 0.855 219 P HA 0.221 nan 4.420 nan 0.000 0.258 219 P C -0.504 176.410 177.300 -0.644 0.000 1.416 219 P CA 0.146 62.902 63.100 -0.572 0.000 0.927 219 P CB -0.093 31.192 31.700 -0.692 0.000 1.444 220 F N 1.641 121.599 119.950 0.014 0.000 2.848 220 F HA 0.218 4.745 4.527 -0.000 0.000 0.321 220 F C 0.730 176.539 175.800 0.015 0.000 1.281 220 F CA -0.930 57.080 58.000 0.016 0.000 1.209 220 F CB 0.150 39.159 39.000 0.016 0.000 1.152 220 F HN -0.110 nan 8.300 nan 0.000 0.521 221 D N -1.481 118.975 120.400 0.093 0.000 2.571 221 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 221 D C 0.822 177.137 176.300 0.025 0.000 1.267 221 D CA -0.023 54.011 54.000 0.056 0.000 0.823 221 D CB 0.240 41.056 40.800 0.028 0.000 1.056 221 D HN 0.039 nan 8.370 nan 0.000 0.494 222 K N 0.301 120.721 120.400 0.034 0.000 2.438 222 K HA 0.333 4.653 4.320 -0.000 0.000 0.205 222 K C 1.139 177.734 176.600 -0.008 0.000 1.033 222 K CA 0.142 56.437 56.287 0.012 0.000 1.089 222 K CB 0.949 33.464 32.500 0.025 0.000 0.857 222 K HN 0.263 nan 8.250 nan 0.000 0.522 223 G N 2.038 110.823 108.800 -0.024 0.000 2.143 223 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 223 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 223 G C 0.926 175.789 174.900 -0.062 0.000 0.991 223 G CA 0.495 45.536 45.100 -0.098 0.000 0.689 223 G HN 0.233 nan 8.290 nan 0.000 0.522 224 R N -0.030 120.483 120.500 0.021 0.000 2.240 224 R HA 0.200 4.540 4.340 -0.000 0.000 0.203 224 R C 2.685 179.027 176.300 0.071 0.000 1.011 224 R CA 1.483 57.608 56.100 0.041 0.000 1.007 224 R CB -0.683 29.700 30.300 0.138 0.000 0.911 224 R HN 0.426 nan 8.270 nan 0.000 0.468 225 T N 0.214 114.810 114.554 0.069 0.000 2.746 225 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 225 T C 1.861 176.617 174.700 0.094 0.000 1.039 225 T CA 1.562 63.700 62.100 0.063 0.000 1.142 225 T CB -0.298 68.582 68.868 0.020 0.000 0.866 225 T HN 0.347 nan 8.240 nan 0.000 0.444 226 A N 1.263 124.107 122.820 0.039 0.000 1.902 226 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 226 A C 2.562 180.149 177.584 0.006 0.000 1.181 226 A CA 2.046 54.082 52.037 -0.001 0.000 0.623 226 A CB -1.247 17.690 19.000 -0.105 0.000 0.818 226 A HN 0.474 nan 8.150 nan 0.000 0.443 227 T N -1.299 113.253 114.554 -0.003 0.000 2.684 227 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 227 T C 1.835 176.589 174.700 0.090 0.000 1.036 227 T CA 1.915 64.031 62.100 0.027 0.000 1.148 227 T CB -0.452 68.162 68.868 -0.423 0.000 0.863 227 T HN 0.824 nan 8.240 nan 0.000 0.436 228 H N 1.222 120.280 119.070 -0.021 0.000 2.293 228 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 228 H C 2.315 177.607 175.328 -0.060 0.000 1.082 228 H CA 1.664 57.720 56.048 0.013 0.000 1.308 228 H CB 0.079 29.899 29.762 0.097 0.000 1.375 228 H HN 0.152 nan 8.280 nan 0.000 0.495 229 E N 0.489 120.800 120.200 0.184 0.000 2.110 229 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 229 E C 2.505 179.132 176.600 0.046 0.000 0.988 229 E CA 1.130 57.608 56.400 0.130 0.000 0.804 229 E CB -0.173 29.616 29.700 0.149 0.000 0.745 229 E HN 0.641 nan 8.360 nan 0.000 0.458 230 I N 0.921 121.530 120.570 0.066 0.000 2.493 230 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 230 I C 2.431 178.696 176.117 0.248 0.000 1.160 230 I CA 0.926 62.295 61.300 0.114 0.000 1.445 230 I CB -0.528 37.430 38.000 -0.069 0.000 1.086 230 I HN 0.092 nan 8.210 nan 0.000 0.433 231 G N 0.618 109.547 108.800 0.214 0.000 2.491 231 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 231 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 231 G C 1.492 176.361 174.900 -0.052 0.000 1.180 231 G CA 0.880 46.048 45.100 0.114 0.000 0.774 231 G HN 0.350 nan 8.290 nan 0.000 0.562 232 H N -1.212 117.748 119.070 -0.183 0.000 2.352 232 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 232 H C 2.168 177.216 175.328 -0.465 0.000 1.097 232 H CA 1.210 56.914 56.048 -0.574 0.000 1.311 232 H CB -0.634 28.572 29.762 -0.926 0.000 1.377 232 H HN 0.597 nan 8.280 nan 0.000 0.504 233 W N 1.485 122.639 121.300 -0.242 0.000 2.350 233 W HA -0.120 4.540 4.660 -0.000 0.000 0.289 233 W C 1.394 177.856 176.519 -0.095 0.000 1.215 233 W CA 1.069 58.313 57.345 -0.169 0.000 1.236 233 W CB -0.310 29.076 29.460 -0.124 0.000 1.130 233 W HN 0.053 nan 8.180 nan 0.000 0.541 234 L N 1.495 122.736 121.223 0.029 0.000 2.685 234 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 234 L C 0.784 177.638 176.870 -0.027 0.000 1.173 234 L CA 0.254 55.053 54.840 -0.067 0.000 0.961 234 L CB -0.783 41.300 42.059 0.041 0.000 1.217 234 L HN 0.030 nan 8.230 nan 0.000 0.478 235 N N 0.191 118.910 118.700 0.033 0.000 2.937 235 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 235 N C -0.587 175.059 175.510 0.228 0.000 1.069 235 N CA 0.532 53.694 53.050 0.187 0.000 0.822 235 N CB -1.277 37.295 38.487 0.143 0.000 1.122 235 N HN 0.202 nan 8.380 nan 0.000 0.554 236 L N 0.706 122.012 121.223 0.138 0.000 2.307 236 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 236 L C 0.229 177.181 176.870 0.137 0.000 1.051 236 L CA -0.704 54.233 54.840 0.161 0.000 0.804 236 L CB 0.646 42.761 42.059 0.092 0.000 1.197 236 L HN -0.010 nan 8.230 nan 0.000 0.431 237 Y N 0.130 120.521 120.300 0.153 0.000 2.453 237 Y HA 0.304 4.854 4.550 -0.000 0.000 0.326 237 Y C 0.433 176.300 175.900 -0.056 0.000 1.186 237 Y CA -0.597 57.540 58.100 0.062 0.000 1.200 237 Y CB 0.800 39.203 38.460 -0.095 0.000 1.247 237 Y HN 0.432 nan 8.280 nan 0.000 0.482 238 H N 2.507 121.547 119.070 -0.050 0.000 3.094 238 H HA -0.043 4.513 4.556 -0.000 0.000 0.320 238 H C 1.406 176.428 175.328 -0.511 0.000 1.000 238 H CA 0.438 56.153 56.048 -0.555 0.000 1.413 238 H CB 0.740 29.583 29.762 -1.532 0.000 1.405 238 H HN 0.704 nan 8.280 nan 0.000 0.586 239 I N 0.456 120.951 120.570 -0.126 0.000 2.454 239 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 239 I C 1.598 177.731 176.117 0.028 0.000 1.156 239 I CA 0.879 62.181 61.300 0.003 0.000 1.433 239 I CB -0.316 37.732 38.000 0.080 0.000 1.082 239 I HN 0.664 nan 8.210 nan 0.000 0.432 240 W N 2.033 123.353 121.300 0.035 0.000 3.047 240 W HA 0.531 5.191 4.660 -0.000 0.000 0.250 240 W C 1.456 177.993 176.519 0.031 0.000 1.314 240 W CA 0.244 57.596 57.345 0.013 0.000 1.540 240 W CB -0.684 28.756 29.460 -0.034 0.000 1.127 240 W HN 0.262 nan 8.180 nan 0.000 0.679 241 G N 0.769 109.338 108.800 -0.385 0.000 2.175 241 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 241 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 241 G C 0.230 175.015 174.900 -0.192 0.000 0.982 241 G CA -0.026 44.944 45.100 -0.217 0.000 0.641 241 G HN 0.317 nan 8.290 nan 0.000 0.527 242 D N 0.411 120.636 120.400 -0.293 0.000 2.723 242 D HA -0.130 4.510 4.640 -0.000 0.000 0.236 242 D C 0.508 176.870 176.300 0.103 0.000 1.138 242 D CA 1.787 55.816 54.000 0.050 0.000 0.676 242 D CB -0.960 39.847 40.800 0.012 0.000 1.069 242 D HN 0.791 nan 8.370 nan 0.000 0.430 243 E N -0.123 120.161 120.200 0.141 0.000 2.437 243 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 243 E C 1.006 177.596 176.600 -0.017 0.000 1.030 243 E CA 0.113 56.532 56.400 0.032 0.000 0.934 243 E CB 0.673 30.396 29.700 0.038 0.000 0.943 243 E HN 0.293 nan 8.360 nan 0.000 0.444 244 L N 2.511 123.617 121.223 -0.195 0.000 2.456 244 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 244 L C 2.000 178.653 176.870 -0.362 0.000 1.162 244 L CA -0.417 54.230 54.840 -0.322 0.000 0.808 244 L CB 0.450 42.145 42.059 -0.608 0.000 1.136 244 L HN 0.565 nan 8.230 nan 0.000 0.466 245 R N 1.003 121.375 120.500 -0.214 0.000 2.152 245 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 245 R C 1.819 178.112 176.300 -0.012 0.000 1.117 245 R CA 1.658 57.731 56.100 -0.044 0.000 0.981 245 R CB -0.159 30.182 30.300 0.069 0.000 0.870 245 R HN 0.685 nan 8.270 nan 0.000 0.451 246 F N -0.184 119.796 119.950 0.050 0.000 2.797 246 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 246 F C 0.036 175.860 175.800 0.041 0.000 1.130 246 F CA -0.579 57.445 58.000 0.040 0.000 1.387 246 F CB -0.173 38.847 39.000 0.033 0.000 1.107 246 F HN -0.236 nan 8.300 nan 0.000 0.577 247 E N 1.433 121.503 120.200 -0.217 0.000 2.283 247 E HA 0.033 4.383 4.350 -0.000 0.000 0.271 247 E C -0.639 175.955 176.600 -0.010 0.000 1.031 247 E CA -0.882 55.461 56.400 -0.095 0.000 0.868 247 E CB 0.687 30.263 29.700 -0.206 0.000 1.094 247 E HN 0.012 nan 8.360 nan 0.000 0.401 248 D N 3.026 123.441 120.400 0.025 0.000 2.487 248 D HA -0.032 4.608 4.640 -0.000 0.000 0.243 248 D C -1.492 174.827 176.300 0.032 0.000 1.154 248 D CA -1.634 52.386 54.000 0.033 0.000 0.876 248 D CB 0.891 41.713 40.800 0.037 0.000 1.161 248 D HN 0.130 nan 8.370 nan 0.000 0.478 249 P HA -0.044 nan 4.420 nan 0.000 0.230 249 P C 0.616 177.961 177.300 0.074 0.000 1.158 249 P CA 0.389 63.526 63.100 0.061 0.000 0.769 249 P CB 0.130 31.864 31.700 0.057 0.000 0.807 250 c N -0.440 118.194 118.600 0.057 0.000 2.884 250 c HA 0.196 4.766 4.570 -0.000 0.000 0.287 250 c C 2.436 176.551 174.090 0.043 0.000 1.310 250 c CA 0.491 56.854 56.329 0.056 0.000 1.725 250 c CB -1.511 41.028 42.510 0.048 0.000 2.060 250 c HN 0.333 nan 8.230 nan 0.000 0.618 251 S N 0.045 115.766 115.700 0.035 0.000 2.492 251 S HA 0.184 4.654 4.470 -0.000 0.000 0.218 251 S C 0.640 175.244 174.600 0.006 0.000 1.016 251 S CA 0.074 58.285 58.200 0.020 0.000 0.916 251 S CB 0.187 63.398 63.200 0.017 0.000 0.791 251 S HN 0.615 nan 8.310 nan 0.000 0.513 252 R N 1.149 121.653 120.500 0.007 0.000 2.540 252 R HA 0.648 4.988 4.340 -0.000 0.000 0.287 252 R C -0.730 175.554 176.300 -0.027 0.000 0.980 252 R CA -0.286 55.801 56.100 -0.021 0.000 0.966 252 R CB 1.692 31.970 30.300 -0.036 0.000 1.106 252 R HN 0.264 nan 8.270 nan 0.000 0.480 253 S N 0.160 115.824 115.700 -0.059 0.000 2.532 253 S HA 0.106 4.576 4.470 -0.000 0.000 0.301 253 S C 0.188 174.728 174.600 -0.101 0.000 1.083 253 S CA -0.852 57.312 58.200 -0.060 0.000 1.025 253 S CB 1.224 64.390 63.200 -0.056 0.000 1.056 253 S HN 0.712 nan 8.310 nan 0.000 0.494 254 D N 1.867 122.222 120.400 -0.075 0.000 2.328 254 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 254 D C 0.107 176.370 176.300 -0.061 0.000 1.066 254 D CA 0.115 54.075 54.000 -0.067 0.000 0.861 254 D CB -0.534 40.257 40.800 -0.016 0.000 0.912 254 D HN 0.832 nan 8.370 nan 0.000 0.521 255 E N -1.328 118.827 120.200 -0.075 0.000 2.791 255 E HA -0.141 4.209 4.350 -0.000 0.000 0.271 255 E C -0.903 175.681 176.600 -0.026 0.000 1.044 255 E CA 0.302 56.665 56.400 -0.063 0.000 0.814 255 E CB -1.558 28.082 29.700 -0.099 0.000 1.400 255 E HN 0.200 nan 8.360 nan 0.000 0.423 256 V N 1.031 120.935 119.914 -0.016 0.000 2.443 256 V HA 0.095 4.215 4.120 -0.000 0.000 0.293 256 V C 0.820 176.906 176.094 -0.013 0.000 1.021 256 V CA -0.542 61.754 62.300 -0.007 0.000 0.848 256 V CB 1.777 33.602 31.823 0.004 0.000 0.998 256 V HN 0.026 nan 8.190 nan 0.000 0.424 257 D N 2.776 123.170 120.400 -0.010 0.000 2.144 257 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 257 D C 1.567 177.862 176.300 -0.009 0.000 0.984 257 D CA 1.805 55.802 54.000 -0.005 0.000 0.834 257 D CB 0.117 40.918 40.800 0.001 0.000 0.955 257 D HN 0.860 nan 8.370 nan 0.000 0.465 258 D N 0.051 120.438 120.400 -0.021 0.000 2.349 258 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 258 D C 0.095 176.328 176.300 -0.112 0.000 1.029 258 D CA 0.121 54.096 54.000 -0.042 0.000 0.879 258 D CB -0.688 40.092 40.800 -0.032 0.000 0.906 258 D HN 0.057 nan 8.370 nan 0.000 0.528 259 T N -1.210 113.286 114.554 -0.096 0.000 2.744 259 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 259 T C -2.646 172.008 174.700 -0.078 0.000 0.957 259 T CA -1.992 60.025 62.100 -0.137 0.000 1.002 259 T CB 1.399 70.212 68.868 -0.091 0.000 0.919 259 T HN -0.215 nan 8.240 nan 0.000 0.468 260 P HA 0.127 nan 4.420 nan 0.000 0.266 260 P C 0.136 177.459 177.300 0.039 0.000 1.195 260 P CA -0.323 62.787 63.100 0.017 0.000 0.768 260 P CB 0.331 32.075 31.700 0.074 0.000 0.838 261 N N 2.566 121.298 118.700 0.054 0.000 2.412 261 N HA -0.024 4.716 4.740 -0.000 0.000 0.254 261 N C -0.505 175.061 175.510 0.094 0.000 1.232 261 N CA 0.651 53.738 53.050 0.063 0.000 0.880 261 N CB 0.142 38.661 38.487 0.054 0.000 1.076 261 N HN 0.376 nan 8.380 nan 0.000 0.458 262 Q N 2.383 122.254 119.800 0.119 0.000 2.345 262 Q HA 0.593 4.933 4.340 -0.000 0.000 0.275 262 Q C -0.351 175.761 176.000 0.185 0.000 1.063 262 Q CA -0.870 55.032 55.803 0.164 0.000 0.819 262 Q CB 1.488 30.346 28.738 0.201 0.000 1.356 262 Q HN 0.610 nan 8.270 nan 0.000 0.418 263 A N 3.516 126.429 122.820 0.156 0.000 1.821 263 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 263 A C 0.159 177.830 177.584 0.144 0.000 1.214 263 A CA 1.528 53.644 52.037 0.130 0.000 0.608 263 A CB -0.090 18.963 19.000 0.089 0.000 0.862 263 A HN 0.821 nan 8.150 nan 0.000 0.448 264 D N -1.648 118.768 120.400 0.027 0.000 2.493 264 D HA 0.473 5.113 4.640 -0.000 0.000 0.239 264 D C -2.864 173.077 176.300 -0.598 0.000 1.049 264 D CA -1.574 52.266 54.000 -0.267 0.000 1.008 264 D CB 0.990 41.681 40.800 -0.181 0.000 1.398 264 D HN 0.034 nan 8.370 nan 0.000 0.513 265 P HA 0.052 nan 4.420 nan 0.000 0.269 265 P C -0.533 176.281 177.300 -0.809 0.000 1.209 265 P CA -0.194 61.967 63.100 -1.564 0.000 0.776 265 P CB 0.814 31.227 31.700 -2.145 0.000 0.876 266 N N 1.909 120.240 118.700 -0.616 0.000 2.430 266 N HA 0.373 5.113 4.740 -0.000 0.000 0.292 266 N C -0.369 174.823 175.510 -0.530 0.000 1.051 266 N CA -0.124 52.653 53.050 -0.454 0.000 0.917 266 N CB 0.715 39.006 38.487 -0.326 0.000 1.164 266 N HN 0.313 nan 8.380 nan 0.000 0.484 267 F N -0.099 119.791 119.950 -0.101 0.000 2.557 267 F HA 0.568 5.095 4.527 -0.000 0.000 0.336 267 F C 1.523 177.287 175.800 -0.060 0.000 1.058 267 F CA 0.007 57.989 58.000 -0.031 0.000 0.988 267 F CB 1.069 40.051 39.000 -0.029 0.000 1.275 267 F HN 0.629 nan 8.300 nan 0.000 0.488 268 G N -0.097 108.813 108.800 0.184 0.000 2.556 268 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.283 268 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.283 268 G C -1.081 173.820 174.900 0.002 0.000 1.177 268 G CA -0.128 45.004 45.100 0.054 0.000 0.978 268 G HN 0.926 nan 8.290 nan 0.000 0.554 269 c N 1.850 120.420 118.600 -0.051 0.000 2.949 269 c HA 0.584 5.154 4.570 -0.000 0.000 0.306 269 c C -1.872 172.098 174.090 -0.200 0.000 1.045 269 c CA -0.654 55.630 56.329 -0.075 0.000 1.414 269 c CB 0.527 43.032 42.510 -0.008 0.000 1.854 269 c HN 0.713 nan 8.230 nan 0.000 0.487 270 P HA 0.174 nan 4.420 nan 0.000 0.268 270 P C 0.015 177.037 177.300 -0.463 0.000 1.208 270 P CA 0.297 63.016 63.100 -0.635 0.000 0.777 270 P CB 0.529 31.462 31.700 -1.278 0.000 0.875 271 S N 1.219 116.808 115.700 -0.184 0.000 2.565 271 S HA 0.229 4.699 4.470 -0.000 0.000 0.274 271 S C -0.566 174.145 174.600 0.186 0.000 1.309 271 S CA -0.652 57.567 58.200 0.031 0.000 1.043 271 S CB 0.131 63.356 63.200 0.041 0.000 0.939 271 S HN 0.395 nan 8.310 nan 0.000 0.504 272 Y N 4.460 124.931 120.300 0.285 0.000 2.335 272 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 272 Y C -1.914 174.082 175.900 0.160 0.000 1.094 272 Y CA -1.675 56.634 58.100 0.348 0.000 1.253 272 Y CB 0.480 39.098 38.460 0.263 0.000 1.203 272 Y HN 0.597 nan 8.280 nan 0.000 0.508 273 P HA 0.170 nan 4.420 nan 0.000 0.284 273 P C -1.598 175.667 177.300 -0.057 0.000 1.258 273 P CA -0.338 62.367 63.100 -0.658 0.000 0.824 273 P CB 1.234 32.468 31.700 -0.777 0.000 1.038 274 H N 1.764 120.887 119.070 0.089 0.000 2.725 274 H HA 0.310 4.866 4.556 -0.000 0.000 0.283 274 H C -1.022 174.359 175.328 0.090 0.000 1.110 274 H CA -0.488 55.600 56.048 0.067 0.000 1.289 274 H CB 0.744 30.529 29.762 0.038 0.000 1.400 274 H HN 0.042 nan 8.280 nan 0.000 0.493 275 V N 4.637 124.422 119.914 -0.215 0.000 2.583 275 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 275 V C 0.323 176.336 176.094 -0.135 0.000 1.051 275 V CA -0.019 62.220 62.300 -0.103 0.000 1.010 275 V CB 1.306 33.073 31.823 -0.093 0.000 0.988 275 V HN 0.886 nan 8.190 nan 0.000 0.478 276 S N 2.226 117.929 115.700 0.005 0.000 2.579 276 S HA 0.371 4.841 4.470 -0.000 0.000 0.272 276 S C -0.178 174.452 174.600 0.050 0.000 1.141 276 S CA -0.253 57.961 58.200 0.024 0.000 0.843 276 S CB 1.431 64.683 63.200 0.087 0.000 1.122 276 S HN 1.106 nan 8.310 nan 0.000 0.468 277 c N 1.556 120.182 118.600 0.043 0.000 4.268 277 c HA -0.139 4.431 4.570 -0.000 0.000 0.299 277 c C 1.130 175.245 174.090 0.041 0.000 1.429 277 c CA 0.694 57.051 56.329 0.047 0.000 2.018 277 c CB -3.345 39.203 42.510 0.064 0.000 1.277 277 c HN 1.773 nan 8.230 nan 0.000 0.767 278 S N -0.679 115.037 115.700 0.028 0.000 3.581 278 S HA -0.265 4.205 4.470 -0.000 0.000 0.354 278 S C 0.647 175.270 174.600 0.039 0.000 1.059 278 S CA 1.221 59.436 58.200 0.025 0.000 1.060 278 S CB -0.850 62.363 63.200 0.022 0.000 0.908 278 S HN 1.113 nan 8.310 nan 0.000 0.475 279 N N 0.699 119.432 118.700 0.054 0.000 2.276 279 N HA 0.282 5.022 4.740 -0.000 0.000 0.212 279 N C 0.576 176.137 175.510 0.086 0.000 1.127 279 N CA 0.373 53.473 53.050 0.084 0.000 0.834 279 N CB -0.297 38.259 38.487 0.115 0.000 1.014 279 N HN 0.495 nan 8.380 nan 0.000 0.491 280 G N 1.210 110.036 108.800 0.043 0.000 2.594 280 G HA2 0.246 4.206 3.960 -0.000 0.000 0.243 280 G HA3 0.246 4.206 3.960 -0.000 0.000 0.243 280 G C -0.972 173.943 174.900 0.026 0.000 1.229 280 G CA -0.797 44.314 45.100 0.018 0.000 0.843 280 G HN 0.217 nan 8.290 nan 0.000 0.578 281 P HA 0.032 nan 4.420 nan 0.000 0.245 281 P C 0.847 178.103 177.300 -0.073 0.000 1.203 281 P CA 0.133 63.213 63.100 -0.033 0.000 0.792 281 P CB 0.521 32.200 31.700 -0.035 0.000 0.997 282 N N 0.495 119.184 118.700 -0.018 0.000 2.300 282 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 282 N C 1.456 176.996 175.510 0.050 0.000 1.016 282 N CA 1.464 54.482 53.050 -0.054 0.000 0.876 282 N CB -0.481 37.971 38.487 -0.057 0.000 0.979 282 N HN 0.254 nan 8.380 nan 0.000 0.432 283 G N 0.983 109.893 108.800 0.182 0.000 2.681 283 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 283 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 283 G C -1.242 173.916 174.900 0.430 0.000 1.353 283 G CA -0.421 44.818 45.100 0.232 0.000 0.872 283 G HN 0.184 nan 8.290 nan 0.000 0.557 284 D N 0.247 120.892 120.400 0.409 0.000 2.443 284 D HA 0.265 4.905 4.640 -0.000 0.000 0.239 284 D C 1.110 177.596 176.300 0.310 0.000 1.136 284 D CA 0.218 54.434 54.000 0.360 0.000 0.879 284 D CB 0.749 41.811 40.800 0.437 0.000 1.195 284 D HN 0.513 nan 8.370 nan 0.000 0.443 285 M N 3.767 123.318 119.600 -0.081 0.000 3.596 285 M HA 0.071 4.551 4.480 -0.000 0.000 0.219 285 M C 0.213 176.379 176.300 -0.223 0.000 1.471 285 M CA -0.497 54.523 55.300 -0.468 0.000 1.644 285 M CB -0.414 31.688 32.600 -0.830 0.000 1.083 285 M HN 0.385 nan 8.290 nan 0.000 0.579 286 F N 1.432 121.419 119.950 0.061 0.000 2.604 286 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 286 F C 1.534 177.330 175.800 -0.006 0.000 1.131 286 F CA 0.189 58.202 58.000 0.022 0.000 1.457 286 F CB -0.655 38.350 39.000 0.009 0.000 1.095 286 F HN 0.459 nan 8.300 nan 0.000 0.574 287 M N 0.418 119.821 119.600 -0.328 0.000 2.494 287 M HA 0.217 4.697 4.480 -0.000 0.000 0.232 287 M C -0.458 175.652 176.300 -0.316 0.000 1.137 287 M CA 0.237 55.402 55.300 -0.225 0.000 1.012 287 M CB -1.914 30.511 32.600 -0.292 0.000 1.567 287 M HN 0.228 nan 8.290 nan 0.000 0.486 288 N N 0.692 119.226 118.700 -0.277 0.000 2.530 288 N HA 0.112 4.852 4.740 -0.000 0.000 0.273 288 N C 0.111 175.480 175.510 -0.235 0.000 1.173 288 N CA -0.133 52.720 53.050 -0.328 0.000 0.967 288 N CB 0.568 38.932 38.487 -0.206 0.000 1.109 288 N HN 0.169 nan 8.380 nan 0.000 0.453 289 Y N 1.344 121.488 120.300 -0.260 0.000 2.483 289 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 289 Y C 1.203 177.141 175.900 0.064 0.000 1.143 289 Y CA 0.125 58.105 58.100 -0.199 0.000 1.289 289 Y CB 0.246 38.348 38.460 -0.597 0.000 0.983 289 Y HN 0.494 nan 8.280 nan 0.000 0.556 290 L N 0.044 121.367 121.223 0.166 0.000 2.629 290 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 290 L C 0.538 177.619 176.870 0.351 0.000 1.151 290 L CA 0.570 55.514 54.840 0.173 0.000 0.924 290 L CB -0.959 41.134 42.059 0.056 0.000 1.137 290 L HN 0.219 nan 8.230 nan 0.000 0.457 291 D N -1.327 119.278 120.400 0.342 0.000 2.469 291 D HA 0.021 4.661 4.640 -0.000 0.000 0.278 291 D C 0.110 176.661 176.300 0.418 0.000 1.231 291 D CA -0.109 54.110 54.000 0.365 0.000 1.075 291 D CB 1.049 41.973 40.800 0.208 0.000 1.121 291 D HN -0.100 nan 8.370 nan 0.000 0.571 292 Y N -0.183 120.104 120.300 -0.021 0.000 2.612 292 Y HA 0.168 4.718 4.550 -0.000 0.000 0.250 292 Y C 0.197 176.018 175.900 -0.131 0.000 1.175 292 Y CA -0.595 57.377 58.100 -0.214 0.000 1.205 292 Y CB -0.298 37.735 38.460 -0.712 0.000 1.201 292 Y HN 0.029 nan 8.280 nan 0.000 0.532 293 V N -1.609 118.375 119.914 0.117 0.000 3.237 293 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 293 V C 0.513 176.725 176.094 0.197 0.000 1.096 293 V CA -1.099 61.278 62.300 0.128 0.000 1.130 293 V CB 0.531 32.438 31.823 0.141 0.000 1.048 293 V HN -0.008 nan 8.190 nan 0.000 0.484 294 D N 1.884 122.377 120.400 0.155 0.000 2.390 294 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 294 D C 0.834 177.204 176.300 0.117 0.000 1.189 294 D CA 0.306 54.365 54.000 0.098 0.000 0.887 294 D CB 0.518 41.279 40.800 -0.064 0.000 1.198 294 D HN 0.770 nan 8.370 nan 0.000 0.444 295 D N 0.357 120.827 120.400 0.117 0.000 2.133 295 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 295 D C 1.787 178.138 176.300 0.084 0.000 0.997 295 D CA 1.423 55.503 54.000 0.134 0.000 0.840 295 D CB -0.051 40.820 40.800 0.118 0.000 0.947 295 D HN 0.565 nan 8.370 nan 0.000 0.452 296 K N -0.375 120.047 120.400 0.037 0.000 2.439 296 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 296 K C 1.206 177.832 176.600 0.043 0.000 1.041 296 K CA 0.793 57.097 56.287 0.029 0.000 0.970 296 K CB -0.076 32.426 32.500 0.004 0.000 0.773 296 K HN 0.148 nan 8.250 nan 0.000 0.479 297 c N 1.186 119.824 118.600 0.064 0.000 3.065 297 c HA 0.343 4.913 4.570 -0.000 0.000 0.285 297 c C 0.663 174.798 174.090 0.075 0.000 1.257 297 c CA -0.768 55.618 56.329 0.095 0.000 1.691 297 c CB -0.599 41.989 42.510 0.129 0.000 2.089 297 c HN 0.583 nan 8.230 nan 0.000 0.630 298 M N 0.519 120.144 119.600 0.041 0.000 2.227 298 M HA 0.613 5.093 4.480 -0.000 0.000 0.335 298 M C 0.005 176.165 176.300 -0.234 0.000 1.053 298 M CA -0.091 55.153 55.300 -0.092 0.000 0.973 298 M CB 1.223 33.837 32.600 0.023 0.000 1.623 298 M HN -0.079 nan 8.290 nan 0.000 0.434 299 V N 1.042 120.596 119.914 -0.600 0.000 3.544 299 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 299 V C -0.594 175.048 176.094 -0.752 0.000 1.580 299 V CA -0.134 61.872 62.300 -0.491 0.000 1.122 299 V CB -0.036 31.674 31.823 -0.188 0.000 0.951 299 V HN 1.031 nan 8.190 nan 0.000 0.448 300 M N -0.695 118.097 119.600 -1.348 0.000 2.520 300 M HA 0.827 5.307 4.480 -0.000 0.000 0.280 300 M C -1.654 174.153 176.300 -0.821 0.000 1.232 300 M CA -0.472 54.349 55.300 -0.799 0.000 0.892 300 M CB 1.473 33.856 32.600 -0.362 0.000 1.728 300 M HN -0.081 nan 8.290 nan 0.000 0.475 301 F N 0.065 119.957 119.950 -0.096 0.000 2.440 301 F HA 0.826 5.353 4.527 -0.000 0.000 0.328 301 F C 0.900 176.655 175.800 -0.076 0.000 1.070 301 F CA -0.376 57.603 58.000 -0.035 0.000 1.011 301 F CB 2.093 41.103 39.000 0.017 0.000 1.226 301 F HN 0.835 nan 8.300 nan 0.000 0.491 302 T N -1.742 112.895 114.554 0.138 0.000 2.927 302 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 302 T C 0.631 175.364 174.700 0.055 0.000 0.998 302 T CA -0.655 61.468 62.100 0.039 0.000 1.019 302 T CB 1.490 70.335 68.868 -0.037 0.000 1.061 302 T HN 0.700 nan 8.240 nan 0.000 0.518 303 Q N 0.920 120.737 119.800 0.029 0.000 2.135 303 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 303 Q C 2.435 178.443 176.000 0.014 0.000 0.981 303 Q CA 1.690 57.507 55.803 0.023 0.000 0.856 303 Q CB -0.672 28.078 28.738 0.021 0.000 0.902 303 Q HN 0.992 nan 8.270 nan 0.000 0.425 304 G N 0.337 109.142 108.800 0.008 0.000 2.422 304 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 304 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 304 G C 1.177 176.084 174.900 0.012 0.000 1.140 304 G CA 0.442 45.545 45.100 0.005 0.000 0.775 304 G HN 0.300 nan 8.290 nan 0.000 0.545 305 Q N 0.163 119.978 119.800 0.025 0.000 2.079 305 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 305 Q C 3.027 179.019 176.000 -0.015 0.000 0.974 305 Q CA 1.099 56.921 55.803 0.032 0.000 0.840 305 Q CB -0.266 28.530 28.738 0.097 0.000 0.898 305 Q HN 0.458 nan 8.270 nan 0.000 0.430 306 A N 0.643 123.450 122.820 -0.022 0.000 1.948 306 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 306 A C 2.228 179.797 177.584 -0.026 0.000 1.177 306 A CA 2.028 54.039 52.037 -0.043 0.000 0.636 306 A CB -1.019 17.971 19.000 -0.018 0.000 0.815 306 A HN 0.346 nan 8.150 nan 0.000 0.449 307 T N -0.391 114.157 114.554 -0.010 0.000 2.684 307 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 307 T C 2.059 176.755 174.700 -0.006 0.000 1.036 307 T CA 1.697 63.794 62.100 -0.006 0.000 1.148 307 T CB -0.256 68.612 68.868 -0.000 0.000 0.863 307 T HN 0.549 nan 8.240 nan 0.000 0.436 308 R N 0.244 120.744 120.500 0.000 0.000 2.081 308 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 308 R C 2.549 178.846 176.300 -0.005 0.000 1.131 308 R CA 0.973 57.079 56.100 0.010 0.000 0.960 308 R CB -0.710 29.613 30.300 0.039 0.000 0.856 308 R HN 0.241 nan 8.270 nan 0.000 0.436 309 V N 1.942 121.840 119.914 -0.027 0.000 2.343 309 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 309 V C 1.737 177.805 176.094 -0.044 0.000 1.051 309 V CA 1.801 64.072 62.300 -0.049 0.000 1.036 309 V CB -0.540 31.231 31.823 -0.087 0.000 0.654 309 V HN 0.347 nan 8.190 nan 0.000 0.451 310 N N 0.594 119.275 118.700 -0.032 0.000 2.120 310 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 310 N C 1.885 177.382 175.510 -0.022 0.000 1.024 310 N CA 1.669 54.705 53.050 -0.025 0.000 0.852 310 N CB -0.577 37.900 38.487 -0.016 0.000 1.003 310 N HN 0.495 nan 8.380 nan 0.000 0.424 311 A N 0.379 123.189 122.820 -0.018 0.000 1.902 311 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 311 A C 2.689 180.259 177.584 -0.022 0.000 1.181 311 A CA 1.495 53.523 52.037 -0.014 0.000 0.623 311 A CB -1.227 17.768 19.000 -0.008 0.000 0.818 311 A HN 0.490 nan 8.150 nan 0.000 0.443 312 C N -0.476 118.804 119.300 -0.034 0.000 2.432 312 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 312 C C 2.618 177.564 174.990 -0.073 0.000 1.249 312 C CA 1.215 60.194 59.018 -0.064 0.000 1.725 312 C CB -1.537 26.146 27.740 -0.095 0.000 2.028 312 C HN 0.588 nan 8.230 nan 0.000 0.477 313 L N 0.446 121.631 121.223 -0.063 0.000 2.141 313 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 313 L C 2.235 179.100 176.870 -0.009 0.000 1.094 313 L CA 2.106 56.923 54.840 -0.039 0.000 0.763 313 L CB -0.704 41.334 42.059 -0.035 0.000 0.908 313 L HN 0.387 nan 8.230 nan 0.000 0.437 314 D N -0.617 119.776 120.400 -0.013 0.000 2.277 314 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 314 D C 1.520 177.817 176.300 -0.004 0.000 0.962 314 D CA 1.028 55.025 54.000 -0.005 0.000 0.865 314 D CB 0.339 41.135 40.800 -0.007 0.000 0.939 314 D HN 0.231 nan 8.370 nan 0.000 0.510 315 G N -0.024 108.770 108.800 -0.009 0.000 2.560 315 G HA2 0.116 4.075 3.960 -0.000 0.000 0.212 315 G HA3 0.116 4.075 3.960 -0.000 0.000 0.212 315 G C -1.260 173.635 174.900 -0.007 0.000 2.038 315 G CA 0.040 45.135 45.100 -0.008 0.000 0.728 315 G HN 0.051 nan 8.290 nan 0.000 0.784 316 P HA -0.004 nan 4.420 nan 0.000 0.220 316 P C 0.807 178.100 177.300 -0.011 0.000 1.148 316 P CA 0.856 63.944 63.100 -0.019 0.000 0.803 316 P CB 0.217 31.895 31.700 -0.038 0.000 0.782 317 R N -0.177 120.312 120.500 -0.018 0.000 2.633 317 R HA 0.179 4.519 4.340 -0.000 0.000 0.348 317 R C 1.736 178.134 176.300 0.163 0.000 1.100 317 R CA 0.185 56.331 56.100 0.076 0.000 1.068 317 R CB -0.090 30.139 30.300 -0.119 0.000 1.351 317 R HN 0.207 nan 8.270 nan 0.000 0.575 318 S N 0.071 115.815 115.700 0.072 0.000 2.469 318 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 318 S C 1.983 176.611 174.600 0.046 0.000 0.998 318 S CA 1.354 59.588 58.200 0.056 0.000 0.957 318 S CB -0.112 63.100 63.200 0.019 0.000 0.764 318 S HN 0.342 nan 8.310 nan 0.000 0.514 319 S N 0.854 116.563 115.700 0.014 0.000 2.465 319 S HA -0.017 4.453 4.470 -0.000 0.000 0.241 319 S C 1.237 175.718 174.600 -0.199 0.000 1.000 319 S CA 0.649 58.779 58.200 -0.116 0.000 0.964 319 S CB -0.988 62.089 63.200 -0.205 0.000 0.763 319 S HN 0.550 nan 8.310 nan 0.000 0.512 320 F N 1.577 121.516 119.950 -0.018 0.000 2.710 320 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 320 F C 0.974 176.761 175.800 -0.022 0.000 1.137 320 F CA -0.270 57.721 58.000 -0.015 0.000 1.444 320 F CB -0.224 38.781 39.000 0.010 0.000 1.111 320 F HN 0.095 nan 8.300 nan 0.000 0.580 321 L N 0.168 121.461 121.223 0.116 0.000 2.439 321 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 321 L C 0.940 177.826 176.870 0.027 0.000 1.179 321 L CA -0.822 54.055 54.840 0.062 0.000 0.828 321 L CB 0.271 42.353 42.059 0.038 0.000 1.106 321 L HN 0.009 nan 8.230 nan 0.000 0.467 322 A N 0.000 122.833 122.820 0.021 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.041 52.037 0.006 0.000 0.836 322 A CB 0.000 19.002 19.000 0.003 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486