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 3li1_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGA IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.088 176.300 -0.353 0.000 1.140 9 M CA 0.000 54.994 55.300 -0.510 0.000 0.988 9 M CB 0.000 32.158 32.600 -0.737 0.000 1.302 10 D N 4.540 124.866 120.400 -0.125 0.000 2.443 10 D HA 0.417 5.242 4.640 0.308 0.000 0.221 10 D C -1.266 175.064 176.300 0.050 0.000 1.097 10 D CA -0.004 53.993 54.000 -0.005 0.000 0.865 10 D CB 1.287 42.087 40.800 -0.000 0.000 1.034 10 D HN 0.418 nan 8.370 nan 0.000 0.511 11 V N 5.891 125.885 119.914 0.134 0.000 2.364 11 V HA 0.168 4.472 4.120 0.308 0.000 0.272 11 V C 0.942 177.101 176.094 0.109 0.000 1.036 11 V CA -0.655 61.732 62.300 0.145 0.000 0.880 11 V CB 1.224 33.188 31.823 0.235 0.000 0.991 11 V HN 0.583 nan 8.190 nan 0.000 0.460 12 M N 5.783 125.432 119.600 0.082 0.000 2.284 12 M HA 0.070 4.735 4.480 0.308 0.000 0.351 12 M C 0.944 177.290 176.300 0.077 0.000 1.443 12 M CA 0.658 56.001 55.300 0.071 0.000 1.031 12 M CB -0.252 32.385 32.600 0.062 0.000 1.893 12 M HN 0.847 nan 8.290 nan 0.000 0.456 13 N N 3.520 122.263 118.700 0.071 0.000 2.713 13 N HA -0.237 4.688 4.740 0.308 0.000 0.251 13 N C -0.511 175.031 175.510 0.054 0.000 1.117 13 N CA 1.485 54.573 53.050 0.063 0.000 0.770 13 N CB -1.083 37.451 38.487 0.078 0.000 1.137 13 N HN 0.895 nan 8.380 nan 0.000 0.566 14 R N -2.366 118.175 120.500 0.068 0.000 3.627 14 R HA -0.216 4.309 4.340 0.308 0.000 0.281 14 R C -0.287 176.040 176.300 0.046 0.000 1.140 14 R CA 1.012 57.152 56.100 0.065 0.000 0.761 14 R CB -1.623 28.701 30.300 0.040 0.000 1.181 14 R HN 0.324 nan 8.270 nan 0.000 0.472 15 L N 0.735 121.990 121.223 0.052 0.000 2.376 15 L HA 0.548 5.073 4.340 0.308 0.000 0.275 15 L C -0.530 176.365 176.870 0.043 0.000 0.987 15 L CA -0.613 54.249 54.840 0.036 0.000 0.828 15 L CB 1.560 43.636 42.059 0.029 0.000 1.249 15 L HN 0.092 nan 8.230 nan 0.000 0.409 16 I N 5.589 126.176 120.570 0.028 0.000 2.362 16 I HA 0.301 4.655 4.170 0.308 0.000 0.289 16 I C -0.708 175.419 176.117 0.016 0.000 0.994 16 I CA -0.880 60.432 61.300 0.020 0.000 1.158 16 I CB 1.814 39.812 38.000 -0.002 0.000 1.315 16 I HN 0.491 nan 8.210 nan 0.000 0.451 17 L N 7.189 128.428 121.223 0.025 0.000 2.313 17 L HA 0.487 5.011 4.340 0.308 0.000 0.282 17 L C 0.347 177.242 176.870 0.041 0.000 1.092 17 L CA 0.157 55.024 54.840 0.045 0.000 0.831 17 L CB 0.930 43.021 42.059 0.054 0.000 1.159 17 L HN 0.691 nan 8.230 nan 0.000 0.442 18 A N 6.308 129.174 122.820 0.077 0.000 2.506 18 A HA 0.409 4.913 4.320 0.308 0.000 0.320 18 A C 0.065 177.718 177.584 0.114 0.000 1.424 18 A CA -0.523 51.558 52.037 0.073 0.000 1.044 18 A CB -0.428 18.629 19.000 0.095 0.000 1.140 18 A HN 0.756 nan 8.150 nan 0.000 0.538 19 M N 2.936 122.535 119.600 -0.002 0.000 2.775 19 M HA 0.208 4.872 4.480 0.308 0.000 0.313 19 M C -0.618 175.557 176.300 -0.208 0.000 1.429 19 M CA -0.665 54.577 55.300 -0.096 0.000 1.494 19 M CB -0.544 32.033 32.600 -0.039 0.000 1.274 19 M HN 0.484 nan 8.290 nan 0.000 0.491 20 D N 3.644 123.810 120.400 -0.391 0.000 2.388 20 D HA 0.164 4.989 4.640 0.308 0.000 0.221 20 D C 0.118 176.166 176.300 -0.421 0.000 1.133 20 D CA 0.142 53.962 54.000 -0.299 0.000 0.831 20 D CB 0.129 40.897 40.800 -0.052 0.000 0.962 20 D HN 0.479 nan 8.370 nan 0.000 0.502 21 L N 0.270 121.155 121.223 -0.563 0.000 2.467 21 L HA 0.194 4.719 4.340 0.308 0.000 0.270 21 L C 1.470 178.256 176.870 -0.140 0.000 1.205 21 L CA 0.113 54.748 54.840 -0.342 0.000 0.828 21 L CB 0.745 42.648 42.059 -0.260 0.000 1.101 21 L HN -0.210 nan 8.230 nan 0.000 0.479 22 M N 2.177 121.738 119.600 -0.066 0.000 2.560 22 M HA 0.149 4.813 4.480 0.308 0.000 0.297 22 M C -0.741 175.560 176.300 0.001 0.000 1.201 22 M CA -0.113 55.173 55.300 -0.024 0.000 0.973 22 M CB -0.168 32.425 32.600 -0.011 0.000 1.401 22 M HN 0.642 nan 8.290 nan 0.000 0.497 23 N N -1.351 117.355 118.700 0.009 0.000 2.336 23 N HA 0.307 5.232 4.740 0.308 0.000 0.290 23 N C 0.093 175.633 175.510 0.049 0.000 1.058 23 N CA -0.953 52.114 53.050 0.027 0.000 0.865 23 N CB 1.172 39.673 38.487 0.023 0.000 1.581 23 N HN -0.037 nan 8.380 nan 0.000 0.480 24 R N 1.302 121.840 120.500 0.063 0.000 2.112 24 R HA -0.230 4.294 4.340 0.308 0.000 0.242 24 R C 0.323 176.672 176.300 0.081 0.000 1.137 24 R CA 2.235 58.391 56.100 0.093 0.000 0.944 24 R CB -0.355 29.993 30.300 0.079 0.000 0.857 24 R HN 0.713 nan 8.270 nan 0.000 0.435 25 D N 0.414 120.845 120.400 0.052 0.000 2.092 25 D HA -0.175 4.649 4.640 0.308 0.000 0.193 25 D C 1.559 177.887 176.300 0.047 0.000 0.994 25 D CA 1.509 55.534 54.000 0.041 0.000 0.828 25 D CB -0.419 40.399 40.800 0.030 0.000 0.963 25 D HN 0.353 nan 8.370 nan 0.000 0.450 26 D N 0.577 121.004 120.400 0.045 0.000 2.117 26 D HA -0.076 4.749 4.640 0.308 0.000 0.198 26 D C 2.061 178.394 176.300 0.055 0.000 0.982 26 D CA 1.041 55.068 54.000 0.044 0.000 0.828 26 D CB -0.218 40.603 40.800 0.034 0.000 0.967 26 D HN 0.117 nan 8.370 nan 0.000 0.464 27 A N 0.949 123.815 122.820 0.076 0.000 1.877 27 A HA -0.134 4.371 4.320 0.308 0.000 0.216 27 A C 2.422 180.101 177.584 0.159 0.000 1.186 27 A CA 0.981 53.101 52.037 0.139 0.000 0.620 27 A CB -0.795 18.339 19.000 0.223 0.000 0.822 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 L N -1.323 119.966 121.223 0.109 0.000 2.056 28 L HA -0.135 4.389 4.340 0.308 0.000 0.207 28 L C 2.796 179.716 176.870 0.083 0.000 1.078 28 L CA 1.622 56.489 54.840 0.045 0.000 0.749 28 L CB -0.454 41.610 42.059 0.009 0.000 0.901 28 L HN 0.469 nan 8.230 nan 0.000 0.433 29 R N 0.111 120.646 120.500 0.059 0.000 2.070 29 R HA -0.137 4.387 4.340 0.308 0.000 0.233 29 R C 2.230 178.551 176.300 0.035 0.000 1.137 29 R CA 1.611 57.742 56.100 0.051 0.000 0.945 29 R CB -0.215 30.110 30.300 0.042 0.000 0.845 29 R HN 0.110 nan 8.270 nan 0.000 0.430 30 V N 0.569 120.505 119.914 0.036 0.000 2.343 30 V HA -0.228 4.076 4.120 0.308 0.000 0.247 30 V C 2.222 178.306 176.094 -0.016 0.000 1.051 30 V CA 2.323 64.645 62.300 0.036 0.000 1.036 30 V CB -0.604 31.263 31.823 0.073 0.000 0.654 30 V HN 0.494 nan 8.190 nan 0.000 0.451 31 T N 0.400 114.905 114.554 -0.082 0.000 2.788 31 T HA -0.115 4.419 4.350 0.308 0.000 0.268 31 T C 1.906 176.329 174.700 -0.463 0.000 1.044 31 T CA 1.516 63.438 62.100 -0.297 0.000 1.139 31 T CB -0.605 67.968 68.868 -0.492 0.000 0.867 31 T HN 0.626 nan 8.240 nan 0.000 0.454 32 G N 1.195 109.837 108.800 -0.262 0.000 2.408 32 G HA2 -0.163 3.982 3.960 0.308 0.000 0.217 32 G HA3 -0.163 3.982 3.960 0.308 0.000 0.217 32 G C 1.414 176.292 174.900 -0.038 0.000 1.150 32 G CA 0.471 45.542 45.100 -0.049 0.000 0.776 32 G HN 0.513 nan 8.290 nan 0.000 0.542 33 E N -0.216 119.972 120.200 -0.019 0.000 2.268 33 E HA -0.042 4.493 4.350 0.308 0.000 0.195 33 E C 2.287 178.909 176.600 0.037 0.000 0.995 33 E CA 1.116 57.526 56.400 0.017 0.000 0.836 33 E CB 0.079 29.803 29.700 0.039 0.000 0.763 33 E HN 0.511 nan 8.360 nan 0.000 0.491 34 V N -1.050 118.875 119.914 0.018 0.000 3.427 34 V HA 0.154 4.459 4.120 0.308 0.000 0.305 34 V C 1.792 177.894 176.094 0.013 0.000 1.412 34 V CA -0.077 62.297 62.300 0.123 0.000 1.086 34 V CB -0.063 31.848 31.823 0.146 0.000 0.964 34 V HN 0.119 nan 8.190 nan 0.000 0.439 35 R N 2.644 123.074 120.500 -0.116 0.000 2.159 35 R HA -0.202 4.323 4.340 0.308 0.000 0.237 35 R C 1.815 178.042 176.300 -0.122 0.000 1.131 35 R CA 2.051 58.064 56.100 -0.146 0.000 0.982 35 R CB -0.682 29.540 30.300 -0.131 0.000 0.868 35 R HN 0.783 nan 8.270 nan 0.000 0.453 36 E N 0.086 120.142 120.200 -0.239 0.000 2.347 36 E HA -0.168 4.367 4.350 0.308 0.000 0.196 36 E C 0.619 177.009 176.600 -0.349 0.000 1.008 36 E CA 0.743 56.941 56.400 -0.336 0.000 0.852 36 E CB -0.158 29.244 29.700 -0.497 0.000 0.783 36 E HN 0.556 nan 8.360 nan 0.000 0.505 37 Y N 1.271 121.564 120.300 -0.012 0.000 2.478 37 Y HA 0.325 5.059 4.550 0.308 0.000 0.261 37 Y C 1.190 177.087 175.900 -0.004 0.000 1.127 37 Y CA -0.414 57.682 58.100 -0.007 0.000 1.288 37 Y CB 0.326 38.780 38.460 -0.009 0.000 1.084 37 Y HN 0.133 nan 8.280 nan 0.000 0.530 38 I N -3.118 117.513 120.570 0.102 0.000 3.264 38 I HA 0.546 4.901 4.170 0.308 0.000 0.315 38 I C -0.527 175.614 176.117 0.040 0.000 1.154 38 I CA -0.949 60.393 61.300 0.069 0.000 0.962 38 I CB 2.766 40.799 38.000 0.056 0.000 1.265 38 I HN -0.111 nan 8.210 nan 0.000 0.463 39 D N -0.283 120.146 120.400 0.049 0.000 2.583 39 D HA 0.156 4.980 4.640 0.308 0.000 0.282 39 D C -0.576 175.760 176.300 0.060 0.000 1.485 39 D CA 0.028 54.060 54.000 0.053 0.000 0.834 39 D CB 0.432 41.262 40.800 0.050 0.000 1.258 39 D HN 0.593 nan 8.370 nan 0.000 0.470 40 T N 0.275 114.862 114.554 0.055 0.000 3.011 40 T HA 0.548 5.083 4.350 0.308 0.000 0.303 40 T C -0.904 173.816 174.700 0.033 0.000 0.997 40 T CA -0.520 61.609 62.100 0.047 0.000 1.007 40 T CB 2.389 71.288 68.868 0.052 0.000 1.017 40 T HN -0.073 nan 8.240 nan 0.000 0.443 41 V N 3.197 123.127 119.914 0.027 0.000 2.540 41 V HA 0.534 4.839 4.120 0.308 0.000 0.302 41 V C -0.076 175.975 176.094 -0.071 0.000 1.035 41 V CA -1.017 61.287 62.300 0.005 0.000 0.873 41 V CB 2.100 33.969 31.823 0.075 0.000 0.992 41 V HN 0.751 nan 8.190 nan 0.000 0.428 42 K N 5.001 125.347 120.400 -0.091 0.000 2.253 42 K HA 0.612 5.117 4.320 0.308 0.000 0.277 42 K C -1.126 175.376 176.600 -0.164 0.000 1.053 42 K CA -0.397 55.802 56.287 -0.145 0.000 0.892 42 K CB 0.727 33.148 32.500 -0.131 0.000 1.102 42 K HN 0.635 nan 8.250 nan 0.000 0.469 43 I N 3.787 124.226 120.570 -0.219 0.000 2.378 43 I HA 0.339 4.694 4.170 0.308 0.000 0.291 43 I C 0.596 176.628 176.117 -0.142 0.000 0.992 43 I CA -0.642 60.527 61.300 -0.218 0.000 1.154 43 I CB 1.889 39.708 38.000 -0.301 0.000 1.315 43 I HN 0.769 nan 8.210 nan 0.000 0.448 44 G N 3.447 112.212 108.800 -0.058 0.000 3.075 44 G HA2 0.285 4.430 3.960 0.308 0.000 0.253 44 G HA3 0.285 4.430 3.960 0.308 0.000 0.253 44 G C -0.100 174.844 174.900 0.073 0.000 1.353 44 G CA -0.155 44.951 45.100 0.009 0.000 1.051 44 G HN 0.453 nan 8.290 nan 0.000 0.553 45 Y N 0.430 120.783 120.300 0.089 0.000 2.352 45 Y HA 0.044 4.777 4.550 0.305 0.000 0.292 45 Y C 0.095 175.966 175.900 -0.048 0.000 1.136 45 Y CA 0.871 58.934 58.100 -0.062 0.000 1.227 45 Y CB -1.219 37.164 38.460 -0.128 0.000 0.991 45 Y HN 0.279 nan 8.280 nan 0.000 0.545 46 P HA -0.197 nan 4.420 nan 0.000 0.215 46 P C 1.870 179.185 177.300 0.024 0.000 1.157 46 P CA 1.317 64.447 63.100 0.050 0.000 0.868 46 P CB 0.011 31.724 31.700 0.022 0.000 0.788 47 L N -1.007 120.221 121.223 0.010 0.000 2.068 47 L HA -0.047 4.478 4.340 0.308 0.000 0.204 47 L C 2.170 179.054 176.870 0.024 0.000 1.076 47 L CA 1.631 56.468 54.840 -0.004 0.000 0.753 47 L CB -1.145 40.883 42.059 -0.052 0.000 0.910 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N 0.001 119.948 119.914 0.054 0.000 2.343 48 V HA -0.292 4.012 4.120 0.308 0.000 0.247 48 V C 2.492 178.614 176.094 0.046 0.000 1.051 48 V CA 2.021 64.365 62.300 0.074 0.000 1.036 48 V CB -0.548 31.356 31.823 0.134 0.000 0.654 48 V HN 0.424 nan 8.190 nan 0.000 0.451 49 L N -0.637 120.610 121.223 0.041 0.000 2.376 49 L HA -0.046 4.478 4.340 0.308 0.000 0.219 49 L C 2.293 179.157 176.870 -0.010 0.000 1.133 49 L CA 0.883 55.714 54.840 -0.015 0.000 0.816 49 L CB -0.363 41.662 42.059 -0.056 0.000 0.933 49 L HN 0.288 nan 8.230 nan 0.000 0.449 50 S N -0.972 114.732 115.700 0.007 0.000 2.456 50 S HA 0.028 4.683 4.470 0.308 0.000 0.224 50 S C 1.497 176.106 174.600 0.015 0.000 1.035 50 S CA 0.508 58.712 58.200 0.007 0.000 0.940 50 S CB 0.296 63.501 63.200 0.009 0.000 0.799 50 S HN 0.346 nan 8.310 nan 0.000 0.508 51 E N 0.253 120.468 120.200 0.025 0.000 2.572 51 E HA 0.349 4.884 4.350 0.308 0.000 0.220 51 E C 0.728 177.351 176.600 0.037 0.000 0.945 51 E CA 0.261 56.682 56.400 0.036 0.000 1.070 51 E CB 1.051 30.784 29.700 0.055 0.000 1.090 51 E HN 0.392 nan 8.360 nan 0.000 0.506 52 G N 1.726 110.545 108.800 0.032 0.000 2.663 52 G HA2 -0.207 3.938 3.960 0.308 0.000 0.686 52 G HA3 -0.207 3.938 3.960 0.308 0.000 0.686 52 G C 0.555 175.486 174.900 0.052 0.000 1.246 52 G CA -0.201 44.920 45.100 0.034 0.000 0.795 52 G HN -0.063 nan 8.290 nan 0.000 0.627 53 M N 0.344 119.978 119.600 0.057 0.000 2.460 53 M HA -0.015 4.650 4.480 0.308 0.000 0.263 53 M C 1.740 178.085 176.300 0.074 0.000 1.071 53 M CA 1.331 56.680 55.300 0.081 0.000 1.096 53 M CB -0.825 31.828 32.600 0.088 0.000 1.408 53 M HN 0.601 nan 8.290 nan 0.000 0.463 54 D N 0.273 120.711 120.400 0.064 0.000 2.350 54 D HA -0.087 4.738 4.640 0.308 0.000 0.216 54 D C 1.769 178.121 176.300 0.087 0.000 0.968 54 D CA 0.539 54.579 54.000 0.066 0.000 0.894 54 D CB -0.146 40.685 40.800 0.052 0.000 0.909 54 D HN 0.296 nan 8.370 nan 0.000 0.520 55 I N 0.721 121.348 120.570 0.095 0.000 2.493 55 I HA -0.176 4.178 4.170 0.308 0.000 0.254 55 I C 1.972 178.191 176.117 0.170 0.000 1.160 55 I CA 0.743 62.132 61.300 0.149 0.000 1.445 55 I CB 0.004 38.069 38.000 0.108 0.000 1.086 55 I HN -0.078 nan 8.210 nan 0.000 0.433 56 I N 0.210 120.827 120.570 0.079 0.000 2.202 56 I HA -0.278 4.077 4.170 0.308 0.000 0.242 56 I C 2.574 178.774 176.117 0.138 0.000 1.091 56 I CA 1.326 62.662 61.300 0.060 0.000 1.368 56 I CB -0.699 37.320 38.000 0.032 0.000 1.058 56 I HN 0.243 nan 8.210 nan 0.000 0.410 57 A N 0.324 123.210 122.820 0.111 0.000 1.933 57 A HA -0.257 4.247 4.320 0.308 0.000 0.218 57 A C 2.189 179.834 177.584 0.100 0.000 1.175 57 A CA 1.978 54.070 52.037 0.093 0.000 0.628 57 A CB -0.518 18.520 19.000 0.064 0.000 0.814 57 A HN 0.416 nan 8.150 nan 0.000 0.444 58 E N -0.678 119.602 120.200 0.133 0.000 2.077 58 E HA -0.147 4.387 4.350 0.308 0.000 0.193 58 E C 1.489 178.131 176.600 0.070 0.000 0.989 58 E CA 1.308 57.761 56.400 0.088 0.000 0.800 58 E CB -0.445 29.328 29.700 0.123 0.000 0.746 58 E HN 0.538 nan 8.360 nan 0.000 0.452 59 F N 0.643 120.606 119.950 0.020 0.000 2.134 59 F HA -0.018 4.694 4.527 0.309 0.000 0.299 59 F C 2.346 178.187 175.800 0.068 0.000 1.097 59 F CA 1.307 59.379 58.000 0.120 0.000 1.264 59 F CB -0.223 38.915 39.000 0.230 0.000 1.001 59 F HN -0.010 nan 8.300 nan 0.000 0.479 60 R N -0.106 120.525 120.500 0.218 0.000 2.115 60 R HA -0.148 4.377 4.340 0.308 0.000 0.230 60 R C 2.208 178.518 176.300 0.017 0.000 1.111 60 R CA 1.262 57.435 56.100 0.122 0.000 0.976 60 R CB -0.299 30.060 30.300 0.098 0.000 0.870 60 R HN 0.222 nan 8.270 nan 0.000 0.445 61 K N 0.860 121.239 120.400 -0.036 0.000 2.062 61 K HA -0.095 4.410 4.320 0.308 0.000 0.205 61 K C 1.978 178.458 176.600 -0.200 0.000 1.051 61 K CA 1.151 57.383 56.287 -0.091 0.000 0.941 61 K CB 0.188 32.640 32.500 -0.081 0.000 0.719 61 K HN 0.064 nan 8.250 nan 0.000 0.440 62 R N -1.118 119.138 120.500 -0.406 0.000 2.140 62 R HA 0.022 4.546 4.340 0.308 0.000 0.213 62 R C 1.343 177.192 176.300 -0.751 0.000 1.059 62 R CA 0.892 56.552 56.100 -0.733 0.000 1.000 62 R CB 0.165 29.702 30.300 -1.273 0.000 0.910 62 R HN 0.200 nan 8.270 nan 0.000 0.455 63 F N -1.545 118.371 119.950 -0.057 0.000 2.752 63 F HA 0.366 5.077 4.527 0.308 0.000 0.310 63 F C 1.443 177.245 175.800 0.003 0.000 1.097 63 F CA 0.099 58.078 58.000 -0.034 0.000 1.238 63 F CB 0.119 39.096 39.000 -0.038 0.000 1.061 63 F HN 0.095 nan 8.300 nan 0.000 0.591 64 G N 1.182 110.067 108.800 0.141 0.000 2.187 64 G HA2 -0.355 3.790 3.960 0.308 0.000 0.261 64 G HA3 -0.355 3.790 3.960 0.308 0.000 0.261 64 G C 0.522 175.498 174.900 0.127 0.000 1.000 64 G CA 0.230 45.391 45.100 0.102 0.000 0.718 64 G HN 0.617 nan 8.290 nan 0.000 0.519 65 C N -1.216 118.201 119.300 0.194 0.000 2.580 65 C HA 0.805 5.450 4.460 0.308 0.000 0.371 65 C C 1.209 176.273 174.990 0.123 0.000 1.308 65 C CA -1.406 57.708 59.018 0.160 0.000 2.428 65 C CB 0.780 28.641 27.740 0.201 0.000 2.529 65 C HN 0.736 nan 8.230 nan 0.000 0.657 66 R N 1.220 121.770 120.500 0.084 0.000 2.490 66 R HA 0.532 5.056 4.340 0.308 0.000 0.280 66 R C -0.808 175.520 176.300 0.046 0.000 1.077 66 R CA -0.342 55.791 56.100 0.054 0.000 1.065 66 R CB 0.314 30.636 30.300 0.038 0.000 1.003 66 R HN 0.764 nan 8.270 nan 0.000 0.470 67 I N 6.382 126.965 120.570 0.021 0.000 2.418 67 I HA 0.302 4.657 4.170 0.308 0.000 0.287 67 I C -0.143 175.929 176.117 -0.074 0.000 1.008 67 I CA -0.708 60.576 61.300 -0.026 0.000 1.104 67 I CB 1.607 39.594 38.000 -0.022 0.000 1.264 67 I HN 0.619 nan 8.210 nan 0.000 0.438 68 I N 5.175 125.660 120.570 -0.141 0.000 2.330 68 I HA 0.398 4.752 4.170 0.308 0.000 0.289 68 I C 0.598 176.526 176.117 -0.314 0.000 1.001 68 I CA -0.604 60.568 61.300 -0.213 0.000 1.193 68 I CB 1.767 39.584 38.000 -0.305 0.000 1.345 68 I HN 0.630 nan 8.210 nan 0.000 0.461 69 A N 4.662 127.227 122.820 -0.424 0.000 2.343 69 A HA 0.166 4.671 4.320 0.308 0.000 0.305 69 A C -0.052 177.040 177.584 -0.821 0.000 1.308 69 A CA -0.305 51.219 52.037 -0.855 0.000 0.949 69 A CB -0.125 18.105 19.000 -1.283 0.000 1.148 69 A HN 0.682 nan 8.150 nan 0.000 0.545 70 D N 2.909 122.978 120.400 -0.551 0.000 2.517 70 D HA 0.252 5.076 4.640 0.308 0.000 0.220 70 D C -0.334 175.886 176.300 -0.134 0.000 1.158 70 D CA -0.222 53.602 54.000 -0.294 0.000 0.992 70 D CB -0.322 40.369 40.800 -0.181 0.000 1.058 70 D HN 0.317 nan 8.370 nan 0.000 0.516 71 F N 1.500 121.222 119.950 -0.379 0.000 2.678 71 F HA 0.249 4.959 4.527 0.306 0.000 0.305 71 F C 1.145 176.896 175.800 -0.080 0.000 1.090 71 F CA -0.688 57.007 58.000 -0.509 0.000 1.272 71 F CB -0.443 38.285 39.000 -0.454 0.000 1.060 71 F HN 0.218 nan 8.300 nan 0.000 0.576 72 K N 1.021 121.472 120.400 0.085 0.000 3.602 72 K HA -0.172 4.333 4.320 0.308 0.000 0.274 72 K C -0.197 176.543 176.600 0.234 0.000 0.864 72 K CA -0.041 56.282 56.287 0.060 0.000 0.682 72 K CB -1.437 31.094 32.500 0.051 0.000 1.576 72 K HN -0.025 nan 8.250 nan 0.000 0.447 73 V N 0.499 120.529 119.914 0.193 0.000 2.539 73 V HA 0.018 4.323 4.120 0.308 0.000 0.300 73 V C 1.137 177.363 176.094 0.220 0.000 1.019 73 V CA 1.286 63.705 62.300 0.199 0.000 1.160 73 V CB 0.854 32.760 31.823 0.139 0.000 0.901 73 V HN 0.579 nan 8.190 nan 0.000 0.481 74 A N 3.784 126.720 122.820 0.193 0.000 3.106 74 A HA 0.401 4.905 4.320 0.308 0.000 0.227 74 A C -0.106 177.535 177.584 0.095 0.000 0.920 74 A CA -0.433 51.702 52.037 0.163 0.000 1.088 74 A CB 0.026 19.120 19.000 0.157 0.000 1.233 74 A HN 0.725 nan 8.150 nan 0.000 0.503 75 D N 0.082 120.532 120.400 0.082 0.000 2.616 75 D HA 0.529 5.354 4.640 0.308 0.000 0.260 75 D C 0.529 176.856 176.300 0.046 0.000 1.158 75 D CA -0.341 53.690 54.000 0.052 0.000 1.085 75 D CB 1.472 42.297 40.800 0.042 0.000 1.222 75 D HN 0.463 nan 8.370 nan 0.000 0.626 76 I N -1.980 118.609 120.570 0.031 0.000 3.004 76 I HA 0.221 4.575 4.170 0.308 0.000 0.287 76 I C -1.830 174.305 176.117 0.029 0.000 1.144 76 I CA -1.387 59.928 61.300 0.026 0.000 1.353 76 I CB 0.337 38.347 38.000 0.016 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.184 nan 4.420 nan 0.000 0.215 77 P C 1.150 178.467 177.300 0.027 0.000 1.163 77 P CA 1.716 64.834 63.100 0.029 0.000 0.894 77 P CB 0.110 31.825 31.700 0.024 0.000 0.791 78 E N -1.229 118.984 120.200 0.021 0.000 2.058 78 E HA -0.146 4.389 4.350 0.308 0.000 0.194 78 E C 2.025 178.637 176.600 0.020 0.000 0.997 78 E CA 1.832 58.244 56.400 0.019 0.000 0.801 78 E CB -1.333 28.375 29.700 0.014 0.000 0.746 78 E HN 0.232 nan 8.360 nan 0.000 0.450 79 T N 0.637 115.203 114.554 0.020 0.000 2.857 79 T HA -0.060 4.475 4.350 0.308 0.000 0.266 79 T C 1.478 176.194 174.700 0.026 0.000 1.048 79 T CA 1.025 63.136 62.100 0.019 0.000 1.139 79 T CB -0.252 68.625 68.868 0.015 0.000 0.874 79 T HN 0.069 nan 8.240 nan 0.000 0.455 80 N N 1.227 119.948 118.700 0.034 0.000 2.104 80 N HA -0.102 4.822 4.740 0.308 0.000 0.190 80 N C 1.799 177.328 175.510 0.032 0.000 1.024 80 N CA 1.078 54.153 53.050 0.042 0.000 0.853 80 N CB -0.283 38.235 38.487 0.051 0.000 1.008 80 N HN 0.587 nan 8.380 nan 0.000 0.424 81 E N 0.880 121.100 120.200 0.033 0.000 2.077 81 E HA -0.169 4.366 4.350 0.308 0.000 0.193 81 E C 1.460 178.076 176.600 0.026 0.000 0.989 81 E CA 1.160 57.582 56.400 0.036 0.000 0.800 81 E CB 0.111 29.834 29.700 0.037 0.000 0.746 81 E HN 0.296 nan 8.360 nan 0.000 0.452 82 K N 0.177 120.590 120.400 0.022 0.000 2.057 82 K HA -0.113 4.392 4.320 0.308 0.000 0.207 82 K C 2.251 178.856 176.600 0.008 0.000 1.049 82 K CA 1.400 57.697 56.287 0.017 0.000 0.931 82 K CB -0.141 32.367 32.500 0.014 0.000 0.714 82 K HN 0.242 nan 8.250 nan 0.000 0.440 83 I N 0.858 121.434 120.570 0.011 0.000 2.179 83 I HA -0.361 3.994 4.170 0.308 0.000 0.242 83 I C 2.440 178.532 176.117 -0.042 0.000 1.088 83 I CA 1.006 62.318 61.300 0.019 0.000 1.357 83 I CB -0.382 37.654 38.000 0.059 0.000 1.051 83 I HN 0.260 nan 8.210 nan 0.000 0.409 84 C N 0.501 119.738 119.300 -0.106 0.000 2.429 84 C HA -0.121 4.524 4.460 0.308 0.000 0.277 84 C C 2.908 177.695 174.990 -0.338 0.000 1.262 84 C CA 0.686 59.492 59.018 -0.353 0.000 1.733 84 C CB -1.211 26.411 27.740 -0.196 0.000 2.010 84 C HN 0.416 nan 8.230 nan 0.000 0.483 85 R N 1.072 121.536 120.500 -0.060 0.000 2.083 85 R HA -0.127 4.397 4.340 0.308 0.000 0.237 85 R C 2.412 178.730 176.300 0.030 0.000 1.137 85 R CA 1.719 57.847 56.100 0.046 0.000 0.951 85 R CB -0.565 29.771 30.300 0.060 0.000 0.851 85 R HN 0.553 nan 8.270 nan 0.000 0.434 86 A N 0.354 123.177 122.820 0.005 0.000 1.933 86 A HA -0.142 4.362 4.320 0.308 0.000 0.218 86 A C 2.172 179.779 177.584 0.039 0.000 1.175 86 A CA 1.880 53.936 52.037 0.031 0.000 0.628 86 A CB -0.702 18.317 19.000 0.033 0.000 0.814 86 A HN 0.284 nan 8.150 nan 0.000 0.444 87 T N -0.381 114.156 114.554 -0.028 0.000 2.737 87 T HA -0.076 4.458 4.350 0.308 0.000 0.265 87 T C 1.467 176.151 174.700 -0.026 0.000 1.038 87 T CA 1.542 63.618 62.100 -0.040 0.000 1.144 87 T CB -0.398 68.341 68.868 -0.214 0.000 0.866 87 T HN 0.398 nan 8.240 nan 0.000 0.434 88 F N 1.617 121.591 119.950 0.039 0.000 2.325 88 F HA 0.157 4.869 4.527 0.307 0.000 0.299 88 F C 2.209 178.023 175.800 0.024 0.000 1.090 88 F CA 0.158 58.167 58.000 0.016 0.000 1.392 88 F CB -0.586 38.421 39.000 0.013 0.000 1.053 88 F HN 0.100 nan 8.300 nan 0.000 0.521 89 K N 0.000 120.516 120.400 0.193 0.000 2.148 89 K HA -0.035 4.469 4.320 0.308 0.000 0.204 89 K C 2.087 178.749 176.600 0.103 0.000 1.050 89 K CA 1.028 57.389 56.287 0.125 0.000 0.942 89 K CB -0.323 32.231 32.500 0.091 0.000 0.724 89 K HN 0.188 nan 8.250 nan 0.000 0.446 90 A N 0.264 123.147 122.820 0.105 0.000 2.206 90 A HA 0.120 4.625 4.320 0.308 0.000 0.211 90 A C 1.381 179.018 177.584 0.089 0.000 1.158 90 A CA 1.054 53.145 52.037 0.091 0.000 0.761 90 A CB -0.244 18.815 19.000 0.098 0.000 0.801 90 A HN 0.428 nan 8.150 nan 0.000 0.473 91 G N -2.418 106.447 108.800 0.108 0.000 2.163 91 G HA2 0.158 4.303 3.960 0.308 0.000 0.213 91 G HA3 0.158 4.303 3.960 0.308 0.000 0.213 91 G C 0.358 175.313 174.900 0.093 0.000 0.991 91 G CA 0.106 45.260 45.100 0.092 0.000 0.653 91 G HN 1.506 nan 8.290 nan 0.000 0.518 92 A N 0.198 123.095 122.820 0.127 0.000 2.462 92 A HA 0.552 5.056 4.320 0.308 0.000 0.243 92 A C 1.129 178.808 177.584 0.158 0.000 1.076 92 A CA 0.769 52.869 52.037 0.105 0.000 0.773 92 A CB 0.332 19.357 19.000 0.042 0.000 1.010 92 A HN 0.207 nan 8.150 nan 0.000 0.493 93 D N 0.523 120.966 120.400 0.072 0.000 2.271 93 D HA 0.291 5.116 4.640 0.308 0.000 0.206 93 D C 0.672 177.000 176.300 0.048 0.000 0.967 93 D CA 1.625 55.638 54.000 0.022 0.000 0.867 93 D CB 0.370 41.178 40.800 0.013 0.000 0.960 93 D HN 0.700 nan 8.370 nan 0.000 0.509 94 A N 0.175 123.086 122.820 0.152 0.000 2.609 94 A HA 0.688 5.193 4.320 0.308 0.000 0.291 94 A C -1.586 176.125 177.584 0.213 0.000 1.096 94 A CA -0.586 51.605 52.037 0.256 0.000 0.684 94 A CB 1.896 21.096 19.000 0.333 0.000 1.282 94 A HN 0.066 nan 8.150 nan 0.000 0.412 95 I N 0.472 121.186 120.570 0.241 0.000 2.686 95 I HA 0.568 4.923 4.170 0.308 0.000 0.295 95 I C -1.498 174.652 176.117 0.056 0.000 1.114 95 I CA -1.081 60.214 61.300 -0.008 0.000 1.038 95 I CB 1.674 39.603 38.000 -0.118 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.180 127.712 120.570 -0.062 0.000 2.331 96 I HA 0.380 4.734 4.170 0.308 0.000 0.292 96 I C -0.723 175.396 176.117 0.003 0.000 0.998 96 I CA -0.638 60.660 61.300 -0.003 0.000 1.267 96 I CB 1.529 39.474 38.000 -0.091 0.000 1.386 96 I HN 0.182 nan 8.210 nan 0.000 0.476 97 V N 5.483 125.419 119.914 0.038 0.000 2.604 97 V HA 0.334 4.638 4.120 0.308 0.000 0.305 97 V C 0.006 176.140 176.094 0.067 0.000 1.043 97 V CA -0.851 61.486 62.300 0.062 0.000 0.888 97 V CB 1.796 33.667 31.823 0.081 0.000 0.995 97 V HN 0.558 nan 8.190 nan 0.000 0.429 98 H N 2.299 121.436 119.070 0.111 0.000 2.652 98 H HA 0.238 4.982 4.556 0.312 0.000 0.349 98 H C 1.028 176.439 175.328 0.139 0.000 1.099 98 H CA 0.875 57.003 56.048 0.134 0.000 1.417 98 H CB 1.943 31.791 29.762 0.144 0.000 1.457 98 H HN 0.843 nan 8.280 nan 0.000 0.568 99 G N 2.661 111.661 108.800 0.334 0.000 2.662 99 G HA2 -0.164 3.981 3.960 0.308 0.000 0.212 99 G HA3 -0.164 3.981 3.960 0.308 0.000 0.212 99 G C 1.420 176.456 174.900 0.226 0.000 1.141 99 G CA -0.222 45.016 45.100 0.230 0.000 0.797 99 G HN 0.536 nan 8.290 nan 0.000 0.531 100 F N 2.426 122.452 119.950 0.127 0.000 2.154 100 F HA -0.013 4.611 4.527 0.161 0.000 0.301 100 F C -0.030 175.784 175.800 0.024 0.000 1.087 100 F CA 1.127 59.159 58.000 0.054 0.000 1.274 100 F CB -0.514 38.484 39.000 -0.004 0.000 1.009 100 F HN 0.129 nan 8.300 nan 0.000 0.485 101 P HA 0.170 nan 4.420 nan 0.000 0.239 101 P C -0.080 177.227 177.300 0.011 0.000 1.184 101 P CA 1.166 64.312 63.100 0.076 0.000 0.760 101 P CB -0.200 31.560 31.700 0.100 0.000 0.884 102 G N -1.256 107.542 108.800 -0.003 0.000 2.555 102 G HA2 0.064 4.209 3.960 0.308 0.000 0.686 102 G HA3 0.064 4.209 3.960 0.308 0.000 0.686 102 G C 0.737 175.645 174.900 0.014 0.000 1.275 102 G CA -0.492 44.597 45.100 -0.018 0.000 0.871 102 G HN 0.089 nan 8.290 nan 0.000 0.603 103 A N -0.107 122.717 122.820 0.006 0.000 1.902 103 A HA 0.038 4.543 4.320 0.308 0.000 0.217 103 A C 2.200 179.797 177.584 0.021 0.000 1.181 103 A CA 2.692 54.739 52.037 0.017 0.000 0.623 103 A CB -0.621 18.385 19.000 0.011 0.000 0.818 103 A HN 1.481 nan 8.150 nan 0.000 0.443 104 D N -0.183 120.227 120.400 0.015 0.000 2.144 104 D HA -0.100 4.725 4.640 0.308 0.000 0.199 104 D C 1.812 178.128 176.300 0.027 0.000 0.984 104 D CA 1.667 55.678 54.000 0.018 0.000 0.834 104 D CB -0.935 39.873 40.800 0.013 0.000 0.955 104 D HN 0.302 nan 8.370 nan 0.000 0.465 105 S N -0.375 115.344 115.700 0.033 0.000 2.383 105 S HA -0.050 4.605 4.470 0.308 0.000 0.227 105 S C 2.191 176.824 174.600 0.054 0.000 1.026 105 S CA 0.706 58.934 58.200 0.046 0.000 0.981 105 S CB -0.144 63.089 63.200 0.056 0.000 0.818 105 S HN 0.197 nan 8.310 nan 0.000 0.472 106 V N 1.812 121.757 119.914 0.052 0.000 2.379 106 V HA -0.079 4.226 4.120 0.308 0.000 0.245 106 V C 2.478 178.596 176.094 0.041 0.000 1.044 106 V CA 1.587 63.918 62.300 0.051 0.000 1.036 106 V CB -0.565 31.286 31.823 0.046 0.000 0.664 106 V HN 0.271 nan 8.190 nan 0.000 0.453 107 R N 1.478 121.998 120.500 0.034 0.000 2.105 107 R HA -0.121 4.404 4.340 0.308 0.000 0.239 107 R C 2.112 178.434 176.300 0.037 0.000 1.135 107 R CA 1.951 58.068 56.100 0.029 0.000 0.967 107 R CB -1.036 29.278 30.300 0.024 0.000 0.861 107 R HN 0.438 nan 8.270 nan 0.000 0.442 108 A N -0.408 122.437 122.820 0.040 0.000 1.940 108 A HA -0.189 4.316 4.320 0.308 0.000 0.219 108 A C 2.527 180.148 177.584 0.061 0.000 1.176 108 A CA 1.727 53.791 52.037 0.045 0.000 0.631 108 A CB -1.054 17.971 19.000 0.042 0.000 0.814 108 A HN 0.558 nan 8.150 nan 0.000 0.446 109 C N -0.950 118.390 119.300 0.066 0.000 2.466 109 C HA 0.034 4.678 4.460 0.308 0.000 0.278 109 C C 2.603 177.661 174.990 0.113 0.000 1.288 109 C CA 0.781 59.853 59.018 0.091 0.000 1.722 109 C CB -1.496 26.293 27.740 0.082 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.488 110 L N 1.416 122.681 121.223 0.070 0.000 2.042 110 L HA -0.168 4.357 4.340 0.308 0.000 0.210 110 L C 2.390 179.291 176.870 0.051 0.000 1.076 110 L CA 1.365 56.234 54.840 0.049 0.000 0.749 110 L CB -0.743 41.327 42.059 0.018 0.000 0.893 110 L HN 0.432 nan 8.230 nan 0.000 0.432 111 N N -0.181 118.551 118.700 0.053 0.000 2.084 111 N HA -0.150 4.774 4.740 0.308 0.000 0.190 111 N C 1.877 177.428 175.510 0.067 0.000 1.030 111 N CA 1.396 54.475 53.050 0.047 0.000 0.849 111 N CB -0.551 37.962 38.487 0.042 0.000 1.012 111 N HN 0.134 nan 8.380 nan 0.000 0.423 112 V N 1.672 121.654 119.914 0.114 0.000 2.427 112 V HA -0.155 4.150 4.120 0.308 0.000 0.248 112 V C 2.463 178.672 176.094 0.192 0.000 1.051 112 V CA 1.666 64.070 62.300 0.173 0.000 1.048 112 V CB -1.006 30.955 31.823 0.231 0.000 0.666 112 V HN 0.287 nan 8.190 nan 0.000 0.456 113 A N -0.313 122.629 122.820 0.203 0.000 1.902 113 A HA -0.284 4.221 4.320 0.308 0.000 0.217 113 A C 2.301 179.809 177.584 -0.126 0.000 1.181 113 A CA 2.054 54.069 52.037 -0.037 0.000 0.623 113 A CB -0.499 18.522 19.000 0.035 0.000 0.818 113 A HN 0.622 nan 8.150 nan 0.000 0.443 114 E N -0.420 119.755 120.200 -0.043 0.000 2.072 114 E HA -0.238 4.296 4.350 0.308 0.000 0.191 114 E C 2.015 178.586 176.600 -0.049 0.000 0.985 114 E CA 1.278 57.648 56.400 -0.051 0.000 0.801 114 E CB -0.142 29.544 29.700 -0.023 0.000 0.750 114 E HN 0.773 nan 8.360 nan 0.000 0.452 115 E N -0.344 119.844 120.200 -0.020 0.000 2.204 115 E HA -0.146 4.389 4.350 0.308 0.000 0.194 115 E C 1.492 178.074 176.600 -0.029 0.000 0.989 115 E CA 0.946 57.341 56.400 -0.009 0.000 0.824 115 E CB 0.109 29.824 29.700 0.024 0.000 0.756 115 E HN 0.317 nan 8.360 nan 0.000 0.477 116 M N -0.727 118.830 119.600 -0.071 0.000 2.356 116 M HA 0.245 4.909 4.480 0.308 0.000 0.262 116 M C 0.668 176.851 176.300 -0.196 0.000 1.097 116 M CA 0.435 55.669 55.300 -0.109 0.000 0.991 116 M CB 1.546 34.101 32.600 -0.076 0.000 1.450 116 M HN 0.198 nan 8.290 nan 0.000 0.495 117 G N 2.428 111.114 108.800 -0.190 0.000 2.298 117 G HA2 -0.201 3.943 3.960 0.308 0.000 0.287 117 G HA3 -0.201 3.943 3.960 0.308 0.000 0.287 117 G C -0.295 174.440 174.900 -0.274 0.000 1.075 117 G CA -0.056 44.933 45.100 -0.186 0.000 0.960 117 G HN 0.357 nan 8.290 nan 0.000 0.502 118 R N -0.818 119.438 120.500 -0.407 0.000 2.950 118 R HA 0.775 5.300 4.340 0.308 0.000 0.253 118 R C -0.305 175.824 176.300 -0.283 0.000 1.168 118 R CA -0.933 54.872 56.100 -0.491 0.000 1.014 118 R CB 0.786 30.335 30.300 -1.252 0.000 1.228 118 R HN 0.267 nan 8.270 nan 0.000 0.487 119 E N 0.525 120.635 120.200 -0.149 0.000 2.227 119 E HA 0.456 4.990 4.350 0.308 0.000 0.268 119 E C -0.789 175.860 176.600 0.083 0.000 0.907 119 E CA -0.973 55.394 56.400 -0.055 0.000 0.786 119 E CB 2.721 32.386 29.700 -0.058 0.000 1.191 119 E HN 0.122 nan 8.360 nan 0.000 0.411 120 V N 2.744 122.659 119.914 0.001 0.000 2.459 120 V HA 0.389 4.693 4.120 0.308 0.000 0.295 120 V C -0.703 175.343 176.094 -0.080 0.000 1.029 120 V CA -0.589 61.749 62.300 0.064 0.000 0.874 120 V CB 0.766 32.608 31.823 0.030 0.000 0.985 120 V HN 0.489 nan 8.190 nan 0.000 0.438 121 F N 4.709 124.635 119.950 -0.041 0.000 2.427 121 F HA 0.543 5.253 4.527 0.305 0.000 0.346 121 F C -0.119 175.623 175.800 -0.097 0.000 1.120 121 F CA -0.550 57.409 58.000 -0.069 0.000 1.033 121 F CB 1.758 40.748 39.000 -0.016 0.000 1.126 121 F HN 0.307 nan 8.300 nan 0.000 0.462 122 L N 5.942 127.119 121.223 -0.077 0.000 2.257 122 L HA 0.456 4.980 4.340 0.308 0.000 0.290 122 L C -0.958 175.969 176.870 0.096 0.000 1.044 122 L CA -0.645 54.175 54.840 -0.033 0.000 0.810 122 L CB 0.728 42.690 42.059 -0.162 0.000 1.193 122 L HN 0.516 nan 8.230 nan 0.000 0.425 123 L N 5.622 126.898 121.223 0.089 0.000 2.315 123 L HA 0.394 4.919 4.340 0.308 0.000 0.283 123 L C 0.970 177.944 176.870 0.172 0.000 1.089 123 L CA 0.812 55.705 54.840 0.088 0.000 0.833 123 L CB 0.783 42.789 42.059 -0.087 0.000 1.170 123 L HN 0.936 nan 8.230 nan 0.000 0.442 124 T N 1.045 115.716 114.554 0.195 0.000 3.538 124 T HA 0.193 4.728 4.350 0.308 0.000 0.204 124 T C 0.467 175.282 174.700 0.193 0.000 0.870 124 T CA -0.090 62.135 62.100 0.209 0.000 1.727 124 T CB -0.367 68.615 68.868 0.190 0.000 1.685 124 T HN 0.568 nan 8.240 nan 0.000 0.454 125 E N 0.530 120.815 120.200 0.141 0.000 2.249 125 E HA 0.442 4.977 4.350 0.308 0.000 0.280 125 E C -0.682 175.986 176.600 0.113 0.000 1.016 125 E CA -0.470 55.999 56.400 0.116 0.000 0.830 125 E CB 0.916 30.656 29.700 0.067 0.000 1.081 125 E HN 0.411 nan 8.360 nan 0.000 0.395 126 M N 1.836 121.513 119.600 0.127 0.000 2.368 126 M HA 0.101 4.766 4.480 0.308 0.000 0.311 126 M C 1.315 177.685 176.300 0.118 0.000 1.168 126 M CA -0.241 55.162 55.300 0.171 0.000 1.044 126 M CB 1.497 34.298 32.600 0.335 0.000 1.506 126 M HN 0.649 nan 8.290 nan 0.000 0.475 127 S N -0.883 114.919 115.700 0.170 0.000 2.496 127 S HA -0.014 4.640 4.470 0.308 0.000 0.224 127 S C 0.632 175.297 174.600 0.108 0.000 0.996 127 S CA 0.003 58.269 58.200 0.109 0.000 0.927 127 S CB -0.481 62.776 63.200 0.094 0.000 0.774 127 S HN 0.770 nan 8.310 nan 0.000 0.524 128 H N 0.920 120.000 119.070 0.017 0.000 2.546 128 H HA 0.424 5.166 4.556 0.309 0.000 0.365 128 H C -2.333 172.994 175.328 -0.001 0.000 1.220 128 H CA -1.927 54.127 56.048 0.009 0.000 1.386 128 H CB -0.418 29.353 29.762 0.015 0.000 1.510 128 H HN -0.085 nan 8.280 nan 0.000 0.591 129 P HA -0.118 nan 4.420 nan 0.000 0.216 129 P C 1.737 178.891 177.300 -0.243 0.000 1.153 129 P CA 2.405 65.428 63.100 -0.129 0.000 0.858 129 P CB -0.400 31.279 31.700 -0.036 0.000 0.789 130 G N -0.141 108.505 108.800 -0.255 0.000 2.479 130 G HA2 -0.243 3.902 3.960 0.308 0.000 0.220 130 G HA3 -0.243 3.902 3.960 0.308 0.000 0.220 130 G C 1.573 176.249 174.900 -0.373 0.000 1.115 130 G CA 0.759 45.729 45.100 -0.217 0.000 0.757 130 G HN 0.352 nan 8.290 nan 0.000 0.560 131 A N 0.841 123.228 122.820 -0.721 0.000 2.070 131 A HA -0.013 4.492 4.320 0.308 0.000 0.220 131 A C 2.098 179.551 177.584 -0.219 0.000 1.159 131 A CA 1.642 53.434 52.037 -0.408 0.000 0.656 131 A CB -0.262 18.515 19.000 -0.373 0.000 0.800 131 A HN 0.501 nan 8.150 nan 0.000 0.453 132 E N -0.633 119.432 120.200 -0.224 0.000 2.274 132 E HA -0.110 4.425 4.350 0.308 0.000 0.194 132 E C 1.878 178.351 176.600 -0.210 0.000 0.996 132 E CA 0.887 57.187 56.400 -0.166 0.000 0.840 132 E CB -0.244 29.370 29.700 -0.143 0.000 0.772 132 E HN 0.695 nan 8.360 nan 0.000 0.491 133 M N -0.557 118.849 119.600 -0.323 0.000 2.077 133 M HA -0.109 4.556 4.480 0.308 0.000 0.261 133 M C 1.192 177.038 176.300 -0.758 0.000 1.070 133 M CA 1.764 56.691 55.300 -0.622 0.000 1.125 133 M CB 0.032 32.114 32.600 -0.863 0.000 1.339 133 M HN 0.123 nan 8.290 nan 0.000 0.409 134 F N -1.870 118.047 119.950 -0.054 0.000 2.577 134 F HA 0.256 4.872 4.527 0.147 0.000 0.282 134 F C 1.805 177.630 175.800 0.042 0.000 0.957 134 F CA -0.297 57.698 58.000 -0.008 0.000 1.168 134 F CB -0.331 38.611 39.000 -0.096 0.000 0.958 134 F HN -0.111 nan 8.300 nan 0.000 0.702 135 I N 0.446 121.065 120.570 0.082 0.000 2.202 135 I HA -0.284 4.070 4.170 0.308 0.000 0.242 135 I C 2.572 178.787 176.117 0.163 0.000 1.091 135 I CA 1.566 62.935 61.300 0.115 0.000 1.368 135 I CB -0.437 37.576 38.000 0.022 0.000 1.058 135 I HN 0.235 nan 8.210 nan 0.000 0.410 136 Q N 1.071 120.911 119.800 0.067 0.000 2.112 136 Q HA -0.216 4.309 4.340 0.308 0.000 0.206 136 Q C 2.183 178.226 176.000 0.072 0.000 0.987 136 Q CA 2.085 57.916 55.803 0.047 0.000 0.858 136 Q CB -0.356 28.375 28.738 -0.011 0.000 0.905 136 Q HN 0.579 nan 8.270 nan 0.000 0.420 137 G N -0.613 108.242 108.800 0.090 0.000 2.498 137 G HA2 -0.109 4.036 3.960 0.308 0.000 0.219 137 G HA3 -0.109 4.036 3.960 0.308 0.000 0.219 137 G C 1.105 176.073 174.900 0.113 0.000 1.119 137 G CA 0.729 45.884 45.100 0.091 0.000 0.766 137 G HN 0.465 nan 8.290 nan 0.000 0.552 138 A N -0.082 122.844 122.820 0.177 0.000 2.343 138 A HA 0.712 5.217 4.320 0.308 0.000 0.223 138 A C 2.427 180.093 177.584 0.137 0.000 1.214 138 A CA 1.178 53.306 52.037 0.152 0.000 0.900 138 A CB -0.067 19.055 19.000 0.203 0.000 0.942 138 A HN 0.471 nan 8.150 nan 0.000 0.507 139 A N 0.993 123.899 122.820 0.142 0.000 1.892 139 A HA -0.235 4.270 4.320 0.308 0.000 0.218 139 A C 1.683 179.314 177.584 0.078 0.000 1.188 139 A CA 2.196 54.306 52.037 0.121 0.000 0.631 139 A CB -0.574 18.484 19.000 0.095 0.000 0.822 139 A HN 0.402 nan 8.150 nan 0.000 0.447 140 D N -0.945 119.483 120.400 0.046 0.000 2.117 140 D HA -0.135 4.690 4.640 0.308 0.000 0.197 140 D C 1.930 178.246 176.300 0.026 0.000 0.987 140 D CA 1.485 55.496 54.000 0.020 0.000 0.829 140 D CB -0.309 40.494 40.800 0.004 0.000 0.961 140 D HN 0.725 nan 8.370 nan 0.000 0.460 141 E N -0.025 120.194 120.200 0.033 0.000 2.106 141 E HA -0.111 4.424 4.350 0.308 0.000 0.192 141 E C 2.139 178.764 176.600 0.042 0.000 0.984 141 E CA 0.465 56.881 56.400 0.026 0.000 0.806 141 E CB -0.019 29.688 29.700 0.012 0.000 0.750 141 E HN 0.257 nan 8.360 nan 0.000 0.458 142 I N 0.786 121.397 120.570 0.068 0.000 2.226 142 I HA -0.246 4.109 4.170 0.308 0.000 0.245 142 I C 2.529 178.724 176.117 0.130 0.000 1.100 142 I CA 0.949 62.309 61.300 0.100 0.000 1.374 142 I CB -0.295 37.795 38.000 0.150 0.000 1.057 142 I HN 0.172 nan 8.210 nan 0.000 0.413 143 A N 0.884 123.771 122.820 0.113 0.000 1.902 143 A HA -0.189 4.315 4.320 0.308 0.000 0.217 143 A C 2.392 180.026 177.584 0.082 0.000 1.181 143 A CA 1.367 53.467 52.037 0.105 0.000 0.623 143 A CB -0.531 18.459 19.000 -0.016 0.000 0.818 143 A HN 0.306 nan 8.150 nan 0.000 0.443 144 R N -1.214 119.313 120.500 0.045 0.000 2.096 144 R HA -0.101 4.424 4.340 0.308 0.000 0.235 144 R C 2.311 178.647 176.300 0.060 0.000 1.127 144 R CA 1.518 57.639 56.100 0.035 0.000 0.968 144 R CB -0.440 29.870 30.300 0.018 0.000 0.861 144 R HN 0.716 nan 8.270 nan 0.000 0.440 145 M N 0.255 119.896 119.600 0.069 0.000 2.117 145 M HA -0.099 4.565 4.480 0.308 0.000 0.262 145 M C 2.051 178.408 176.300 0.095 0.000 1.065 145 M CA 2.121 57.460 55.300 0.066 0.000 1.114 145 M CB -0.340 32.294 32.600 0.056 0.000 1.361 145 M HN 0.218 nan 8.290 nan 0.000 0.408 146 G N -0.215 108.682 108.800 0.162 0.000 2.440 146 G HA2 -0.178 3.967 3.960 0.308 0.000 0.218 146 G HA3 -0.178 3.967 3.960 0.308 0.000 0.218 146 G C 1.323 176.350 174.900 0.212 0.000 1.154 146 G CA 1.109 46.336 45.100 0.212 0.000 0.767 146 G HN 0.411 nan 8.290 nan 0.000 0.552 147 V N 1.422 121.457 119.914 0.203 0.000 2.295 147 V HA -0.159 4.146 4.120 0.308 0.000 0.246 147 V C 2.545 178.689 176.094 0.082 0.000 1.049 147 V CA 2.143 64.525 62.300 0.137 0.000 1.024 147 V CB -0.425 31.439 31.823 0.068 0.000 0.648 147 V HN 0.275 nan 8.190 nan 0.000 0.447 148 D N 0.098 120.536 120.400 0.064 0.000 2.178 148 D HA -0.105 4.720 4.640 0.308 0.000 0.201 148 D C 1.949 178.272 176.300 0.037 0.000 0.980 148 D CA 1.168 55.193 54.000 0.041 0.000 0.842 148 D CB -0.120 40.699 40.800 0.032 0.000 0.948 148 D HN 0.364 nan 8.370 nan 0.000 0.472 149 L N -0.684 120.566 121.223 0.044 0.000 2.554 149 L HA 0.136 4.661 4.340 0.308 0.000 0.226 149 L C 1.470 178.352 176.870 0.021 0.000 1.137 149 L CA 0.464 55.321 54.840 0.029 0.000 0.863 149 L CB -0.003 42.071 42.059 0.026 0.000 0.985 149 L HN 0.121 nan 8.230 nan 0.000 0.451 150 G N 0.010 108.831 108.800 0.034 0.000 2.141 150 G HA2 -0.237 3.908 3.960 0.308 0.000 0.242 150 G HA3 -0.237 3.908 3.960 0.308 0.000 0.242 150 G C 0.227 175.130 174.900 0.005 0.000 0.982 150 G CA -0.027 45.088 45.100 0.024 0.000 0.662 150 G HN 0.075 nan 8.290 nan 0.000 0.527 151 V N 0.298 120.211 119.914 -0.002 0.000 2.655 151 V HA 0.277 4.582 4.120 0.308 0.000 0.300 151 V C 1.385 177.436 176.094 -0.072 0.000 1.044 151 V CA 1.241 63.464 62.300 -0.128 0.000 1.095 151 V CB 1.435 33.087 31.823 -0.285 0.000 0.952 151 V HN 0.418 nan 8.190 nan 0.000 0.485 152 K N 2.348 122.654 120.400 -0.157 0.000 2.402 152 K HA 0.275 4.779 4.320 0.308 0.000 0.203 152 K C -0.054 176.518 176.600 -0.047 0.000 1.077 152 K CA -0.098 56.186 56.287 -0.005 0.000 1.051 152 K CB 0.495 32.976 32.500 -0.030 0.000 0.907 152 K HN 0.586 nan 8.250 nan 0.000 0.554 153 N N 0.633 119.083 118.700 -0.418 0.000 2.314 153 N HA 0.306 5.231 4.740 0.308 0.000 0.294 153 N C -1.325 173.849 175.510 -0.561 0.000 1.029 153 N CA -0.310 52.433 53.050 -0.511 0.000 0.845 153 N CB 1.467 39.137 38.487 -1.361 0.000 1.321 153 N HN -0.068 nan 8.380 nan 0.000 0.481 154 Y N -0.461 119.856 120.300 0.029 0.000 2.605 154 Y HA 0.565 5.297 4.550 0.304 0.000 0.343 154 Y C -0.164 175.863 175.900 0.211 0.000 1.036 154 Y CA -1.025 57.149 58.100 0.122 0.000 1.065 154 Y CB 1.893 40.389 38.460 0.060 0.000 1.288 154 Y HN 0.066 nan 8.280 nan 0.000 0.481 155 V N 1.299 121.404 119.914 0.319 0.000 2.531 155 V HA 0.868 5.173 4.120 0.308 0.000 0.301 155 V C -0.149 176.036 176.094 0.151 0.000 1.034 155 V CA -0.593 61.825 62.300 0.198 0.000 0.865 155 V CB 1.399 33.302 31.823 0.132 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.424 156 G N 4.129 112.992 108.800 0.104 0.000 2.605 156 G HA2 0.781 4.926 3.960 0.308 0.000 0.296 156 G HA3 0.781 4.926 3.960 0.308 0.000 0.296 156 G C -3.211 171.723 174.900 0.057 0.000 1.304 156 G CA -1.678 43.467 45.100 0.075 0.000 0.941 156 G HN 0.488 nan 8.290 nan 0.000 0.475 157 P HA 0.129 nan 4.420 nan 0.000 0.282 157 P C 0.699 178.021 177.300 0.037 0.000 1.274 157 P CA 0.037 63.162 63.100 0.041 0.000 0.770 157 P CB 1.984 33.704 31.700 0.034 0.000 0.867 158 S N 3.137 118.861 115.700 0.041 0.000 2.428 158 S HA -0.100 4.554 4.470 0.308 0.000 0.230 158 S C 1.677 176.300 174.600 0.038 0.000 1.014 158 S CA 1.899 60.126 58.200 0.045 0.000 0.957 158 S CB -0.984 62.236 63.200 0.033 0.000 0.784 158 S HN 0.615 nan 8.310 nan 0.000 0.499 159 T N -0.413 114.158 114.554 0.028 0.000 3.051 159 T HA 0.106 4.641 4.350 0.308 0.000 0.269 159 T C 0.818 175.524 174.700 0.011 0.000 1.127 159 T CA 0.389 62.500 62.100 0.019 0.000 1.107 159 T CB -0.287 68.591 68.868 0.018 0.000 0.898 159 T HN 0.344 nan 8.240 nan 0.000 0.517 160 R N 1.090 121.594 120.500 0.008 0.000 2.585 160 R HA 0.279 4.803 4.340 0.308 0.000 0.278 160 R C -2.513 173.777 176.300 -0.017 0.000 1.663 160 R CA -1.821 54.274 56.100 -0.009 0.000 1.592 160 R CB 1.370 31.656 30.300 -0.024 0.000 1.200 160 R HN 0.146 nan 8.270 nan 0.000 0.611 161 P HA -0.283 nan 4.420 nan 0.000 0.217 161 P C 1.349 178.552 177.300 -0.162 0.000 1.151 161 P CA 1.289 64.407 63.100 0.029 0.000 0.849 161 P CB 0.320 32.105 31.700 0.143 0.000 0.787 162 E N -0.224 119.902 120.200 -0.124 0.000 2.150 162 E HA -0.182 4.352 4.350 0.308 0.000 0.193 162 E C 1.760 178.238 176.600 -0.204 0.000 0.985 162 E CA 1.168 57.459 56.400 -0.181 0.000 0.814 162 E CB -0.613 29.030 29.700 -0.095 0.000 0.752 162 E HN 0.152 nan 8.360 nan 0.000 0.466 163 R N 0.358 120.774 120.500 -0.141 0.000 2.093 163 R HA 0.040 4.564 4.340 0.308 0.000 0.224 163 R C 2.478 178.691 176.300 -0.145 0.000 1.101 163 R CA 0.635 56.666 56.100 -0.114 0.000 0.979 163 R CB -0.980 29.283 30.300 -0.061 0.000 0.877 163 R HN 0.252 nan 8.270 nan 0.000 0.441 164 L N 0.834 121.958 121.223 -0.165 0.000 2.056 164 L HA -0.060 4.464 4.340 0.308 0.000 0.207 164 L C 2.365 179.037 176.870 -0.329 0.000 1.078 164 L CA 1.744 56.492 54.840 -0.154 0.000 0.749 164 L CB -0.736 41.297 42.059 -0.043 0.000 0.901 164 L HN 0.076 nan 8.230 nan 0.000 0.433 165 S N -0.859 114.409 115.700 -0.719 0.000 2.368 165 S HA -0.240 4.415 4.470 0.308 0.000 0.225 165 S C 2.276 176.638 174.600 -0.397 0.000 1.030 165 S CA 1.319 58.936 58.200 -0.972 0.000 0.999 165 S CB -0.335 62.068 63.200 -1.328 0.000 0.844 165 S HN 0.487 nan 8.310 nan 0.000 0.459 166 R N 0.947 121.275 120.500 -0.286 0.000 2.081 166 R HA 0.024 4.548 4.340 0.308 0.000 0.235 166 R C 2.167 178.384 176.300 -0.139 0.000 1.131 166 R CA 1.620 57.619 56.100 -0.168 0.000 0.960 166 R CB -1.226 28.999 30.300 -0.125 0.000 0.856 166 R HN 0.483 nan 8.270 nan 0.000 0.436 167 L N 0.634 121.774 121.223 -0.138 0.000 2.042 167 L HA -0.093 4.432 4.340 0.308 0.000 0.210 167 L C 2.266 179.044 176.870 -0.153 0.000 1.076 167 L CA 2.108 56.873 54.840 -0.127 0.000 0.749 167 L CB -0.765 41.242 42.059 -0.087 0.000 0.893 167 L HN 0.168 nan 8.230 nan 0.000 0.432 168 R N 0.309 120.736 120.500 -0.122 0.000 2.091 168 R HA -0.165 4.359 4.340 0.308 0.000 0.238 168 R C 2.083 178.335 176.300 -0.079 0.000 1.136 168 R CA 2.020 58.074 56.100 -0.078 0.000 0.959 168 R CB -0.602 29.707 30.300 0.014 0.000 0.856 168 R HN 0.616 nan 8.270 nan 0.000 0.437 169 E N -0.150 120.000 120.200 -0.084 0.000 2.077 169 E HA -0.179 4.356 4.350 0.308 0.000 0.193 169 E C 2.074 178.629 176.600 -0.075 0.000 0.989 169 E CA 1.697 58.058 56.400 -0.064 0.000 0.800 169 E CB -0.225 29.435 29.700 -0.066 0.000 0.746 169 E HN 0.392 nan 8.360 nan 0.000 0.452 170 I N 1.485 121.994 120.570 -0.101 0.000 2.179 170 I HA -0.239 4.116 4.170 0.308 0.000 0.242 170 I C 2.654 178.688 176.117 -0.138 0.000 1.088 170 I CA 1.090 62.326 61.300 -0.106 0.000 1.357 170 I CB -0.371 37.561 38.000 -0.113 0.000 1.051 170 I HN 0.188 nan 8.210 nan 0.000 0.409 171 I N -1.077 119.357 120.570 -0.226 0.000 3.059 171 I HA 0.304 4.659 4.170 0.308 0.000 0.270 171 I C 1.053 177.097 176.117 -0.121 0.000 1.238 171 I CA 0.482 61.615 61.300 -0.278 0.000 1.478 171 I CB -0.764 36.853 38.000 -0.638 0.000 1.097 171 I HN 0.257 nan 8.210 nan 0.000 0.455 172 G N 1.581 110.333 108.800 -0.080 0.000 2.730 172 G HA2 -0.193 3.951 3.960 0.308 0.000 0.686 172 G HA3 -0.193 3.951 3.960 0.308 0.000 0.686 172 G C 0.009 174.908 174.900 -0.002 0.000 1.343 172 G CA -0.090 44.994 45.100 -0.027 0.000 0.826 172 G HN 0.258 nan 8.290 nan 0.000 0.582 173 Q N -0.064 119.747 119.800 0.018 0.000 2.291 173 Q HA -0.036 4.489 4.340 0.308 0.000 0.205 173 Q C 2.046 178.079 176.000 0.054 0.000 0.970 173 Q CA 2.067 57.892 55.803 0.036 0.000 0.876 173 Q CB -0.095 28.664 28.738 0.034 0.000 0.935 173 Q HN 0.733 nan 8.270 nan 0.000 0.455 174 D N 0.202 120.633 120.400 0.052 0.000 2.183 174 D HA -0.029 4.796 4.640 0.308 0.000 0.203 174 D C 0.338 176.700 176.300 0.104 0.000 0.969 174 D CA 0.403 54.444 54.000 0.067 0.000 0.842 174 D CB 0.145 40.974 40.800 0.049 0.000 0.957 174 D HN -0.036 nan 8.370 nan 0.000 0.484 175 S N -0.079 115.687 115.700 0.109 0.000 2.584 175 S HA 0.181 4.836 4.470 0.308 0.000 0.270 175 S C -0.234 174.511 174.600 0.242 0.000 1.346 175 S CA -0.539 57.770 58.200 0.182 0.000 1.018 175 S CB 0.506 63.815 63.200 0.181 0.000 0.899 175 S HN 0.090 nan 8.310 nan 0.000 0.542 176 F N 2.161 122.173 119.950 0.104 0.000 2.420 176 F HA 0.630 5.342 4.527 0.308 0.000 0.342 176 F C -0.683 175.228 175.800 0.185 0.000 1.113 176 F CA -1.107 56.954 58.000 0.101 0.000 1.059 176 F CB 0.869 39.889 39.000 0.035 0.000 1.128 176 F HN 0.322 nan 8.300 nan 0.000 0.475 177 L N 8.481 129.516 121.223 -0.314 0.000 2.409 177 L HA 0.631 5.156 4.340 0.308 0.000 0.272 177 L C -1.176 175.530 176.870 -0.272 0.000 0.980 177 L CA -0.682 54.083 54.840 -0.125 0.000 0.826 177 L CB 1.462 43.504 42.059 -0.028 0.000 1.268 177 L HN 0.564 nan 8.230 nan 0.000 0.407 178 I N 0.913 121.446 120.570 -0.061 0.000 2.693 178 I HA 0.844 5.199 4.170 0.308 0.000 0.303 178 I C -0.659 175.457 176.117 -0.002 0.000 1.025 178 I CA -0.576 60.682 61.300 -0.071 0.000 1.086 178 I CB 2.191 40.173 38.000 -0.029 0.000 1.268 178 I HN 0.619 nan 8.210 nan 0.000 0.440 179 S N 5.580 121.273 115.700 -0.012 0.000 2.677 179 S HA 0.662 5.317 4.470 0.308 0.000 0.283 179 S C -2.860 171.744 174.600 0.008 0.000 1.159 179 S CA -1.067 57.141 58.200 0.013 0.000 1.001 179 S CB 1.887 65.104 63.200 0.028 0.000 1.032 179 S HN 0.669 nan 8.310 nan 0.000 0.487 180 P HA 0.606 nan 4.420 nan 0.000 0.285 180 P C 0.442 177.756 177.300 0.022 0.000 1.285 180 P CA 0.017 63.124 63.100 0.012 0.000 0.854 180 P CB 1.297 33.003 31.700 0.010 0.000 1.180 181 G N -1.244 107.567 108.800 0.018 0.000 2.148 181 G HA2 -0.139 4.005 3.960 0.308 0.000 0.203 181 G HA3 -0.139 4.005 3.960 0.308 0.000 0.203 181 G C -0.302 174.603 174.900 0.008 0.000 0.993 181 G CA -0.239 44.873 45.100 0.020 0.000 0.661 181 G HN 0.475 nan 8.290 nan 0.000 0.518 182 V N 0.716 120.630 119.914 -0.001 0.000 2.498 182 V HA 0.676 4.980 4.120 0.308 0.000 0.279 182 V C 1.564 177.644 176.094 -0.024 0.000 1.048 182 V CA 1.246 63.540 62.300 -0.010 0.000 0.967 182 V CB 0.571 32.387 31.823 -0.012 0.000 0.988 182 V HN 1.966 nan 8.190 nan 0.000 0.473 183 G N 4.882 113.667 108.800 -0.026 0.000 3.226 183 G HA2 -0.208 3.937 3.960 0.308 0.000 0.270 183 G HA3 -0.208 3.937 3.960 0.308 0.000 0.270 183 G C 1.171 176.048 174.900 -0.038 0.000 1.592 183 G CA 0.362 45.438 45.100 -0.039 0.000 1.055 183 G HN 1.352 nan 8.290 nan 0.000 0.582 184 A N -0.134 122.654 122.820 -0.053 0.000 1.927 184 A HA -0.096 4.409 4.320 0.308 0.000 0.220 184 A C 2.237 179.807 177.584 -0.024 0.000 1.185 184 A CA 2.705 54.713 52.037 -0.048 0.000 0.639 184 A CB -0.619 18.340 19.000 -0.069 0.000 0.820 184 A HN 0.796 nan 8.150 nan 0.000 0.451 185 Q N -2.239 117.553 119.800 -0.013 0.000 2.451 185 Q HA 0.261 4.785 4.340 0.308 0.000 0.206 185 Q C 1.232 177.234 176.000 0.003 0.000 0.947 185 Q CA 0.468 56.273 55.803 0.004 0.000 0.937 185 Q CB 0.169 28.919 28.738 0.019 0.000 1.025 185 Q HN 0.933 nan 8.270 nan 0.000 0.511 186 G N 0.009 108.806 108.800 -0.004 0.000 2.201 186 G HA2 -0.196 3.949 3.960 0.308 0.000 0.212 186 G HA3 -0.196 3.949 3.960 0.308 0.000 0.212 186 G C 0.356 175.256 174.900 0.001 0.000 0.994 186 G CA -0.479 44.620 45.100 -0.003 0.000 0.644 186 G HN 0.501 nan 8.290 nan 0.000 0.508 187 G N 0.044 108.846 108.800 0.003 0.000 2.483 187 G HA2 0.463 4.608 3.960 0.308 0.000 0.248 187 G HA3 0.463 4.608 3.960 0.308 0.000 0.248 187 G C -0.519 174.382 174.900 0.002 0.000 1.248 187 G CA 0.593 45.699 45.100 0.009 0.000 0.838 187 G HN 0.403 nan 8.290 nan 0.000 0.566 188 D N 1.625 122.029 120.400 0.006 0.000 2.232 188 D HA 0.393 5.218 4.640 0.308 0.000 0.242 188 D C -1.333 174.962 176.300 -0.009 0.000 1.093 188 D CA -1.738 52.260 54.000 -0.004 0.000 0.845 188 D CB 2.147 42.946 40.800 -0.003 0.000 1.124 188 D HN 0.026 nan 8.370 nan 0.000 0.467 189 P HA -0.084 nan 4.420 nan 0.000 0.213 189 P C 1.327 178.607 177.300 -0.034 0.000 1.170 189 P CA 1.352 64.437 63.100 -0.026 0.000 0.902 189 P CB 0.077 31.758 31.700 -0.032 0.000 0.789 190 G N -0.066 108.711 108.800 -0.039 0.000 2.446 190 G HA2 -0.252 3.892 3.960 0.308 0.000 0.217 190 G HA3 -0.252 3.892 3.960 0.308 0.000 0.217 190 G C 1.544 176.396 174.900 -0.080 0.000 1.168 190 G CA 0.702 45.768 45.100 -0.056 0.000 0.771 190 G HN 0.199 nan 8.290 nan 0.000 0.551 191 E N 0.392 120.557 120.200 -0.058 0.000 2.077 191 E HA -0.094 4.441 4.350 0.308 0.000 0.193 191 E C 2.801 179.357 176.600 -0.073 0.000 0.989 191 E CA 1.394 57.754 56.400 -0.067 0.000 0.800 191 E CB -0.724 28.979 29.700 0.006 0.000 0.746 191 E HN 0.354 nan 8.360 nan 0.000 0.452 192 T N 1.757 116.305 114.554 -0.010 0.000 2.788 192 T HA -0.077 4.457 4.350 0.308 0.000 0.268 192 T C 1.944 176.628 174.700 -0.026 0.000 1.044 192 T CA 0.672 62.796 62.100 0.039 0.000 1.139 192 T CB -0.139 68.749 68.868 0.032 0.000 0.867 192 T HN 0.113 nan 8.240 nan 0.000 0.454 193 L N 0.492 121.664 121.223 -0.084 0.000 2.622 193 L HA 0.088 4.613 4.340 0.308 0.000 0.233 193 L C 2.523 179.271 176.870 -0.203 0.000 1.156 193 L CA 0.523 55.300 54.840 -0.105 0.000 0.866 193 L CB -0.348 41.665 42.059 -0.077 0.000 0.980 193 L HN 0.167 nan 8.230 nan 0.000 0.448 194 R N -0.796 119.463 120.500 -0.402 0.000 2.148 194 R HA -0.054 4.471 4.340 0.308 0.000 0.223 194 R C 1.368 177.218 176.300 -0.750 0.000 1.088 194 R CA 1.223 56.910 56.100 -0.688 0.000 0.985 194 R CB 0.050 29.658 30.300 -1.154 0.000 0.880 194 R HN 0.280 nan 8.270 nan 0.000 0.451 195 F N -0.952 118.982 119.950 -0.026 0.000 2.619 195 F HA 0.379 5.093 4.527 0.312 0.000 0.281 195 F C 0.887 176.659 175.800 -0.047 0.000 1.065 195 F CA -0.672 57.308 58.000 -0.032 0.000 1.304 195 F CB -0.195 38.787 39.000 -0.030 0.000 1.059 195 F HN -0.183 nan 8.300 nan 0.000 0.648 196 A N 0.572 123.447 122.820 0.091 0.000 2.304 196 A HA 0.317 4.822 4.320 0.308 0.000 0.301 196 A C 0.809 178.348 177.584 -0.075 0.000 1.132 196 A CA -0.352 51.681 52.037 -0.006 0.000 0.819 196 A CB 0.267 19.263 19.000 -0.006 0.000 1.094 196 A HN 0.224 nan 8.150 nan 0.000 0.492 197 D N 0.405 120.695 120.400 -0.182 0.000 2.183 197 D HA 0.171 4.996 4.640 0.308 0.000 0.203 197 D C 0.696 176.924 176.300 -0.119 0.000 0.969 197 D CA 1.882 55.775 54.000 -0.179 0.000 0.842 197 D CB 0.256 40.808 40.800 -0.412 0.000 0.957 197 D HN 0.674 nan 8.370 nan 0.000 0.484 198 A N 0.448 123.169 122.820 -0.166 0.000 2.572 198 A HA 0.587 5.091 4.320 0.308 0.000 0.295 198 A C -0.765 176.790 177.584 -0.048 0.000 1.072 198 A CA -0.796 51.208 52.037 -0.055 0.000 0.691 198 A CB 1.282 20.292 19.000 0.018 0.000 1.291 198 A HN 0.109 nan 8.150 nan 0.000 0.404 199 I N -0.718 119.841 120.570 -0.018 0.000 2.498 199 I HA 0.719 5.073 4.170 0.308 0.000 0.301 199 I C -0.774 175.337 176.117 -0.010 0.000 0.984 199 I CA -0.768 60.523 61.300 -0.015 0.000 1.204 199 I CB 1.440 39.433 38.000 -0.013 0.000 1.362 199 I HN 0.462 nan 8.210 nan 0.000 0.471 200 I N 5.543 126.106 120.570 -0.012 0.000 2.336 200 I HA 0.444 4.798 4.170 0.308 0.000 0.292 200 I C -0.674 175.441 176.117 -0.004 0.000 0.991 200 I CA -0.788 60.505 61.300 -0.012 0.000 1.227 200 I CB 1.838 39.824 38.000 -0.023 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.679 125.595 119.914 0.003 0.000 2.525 201 V HA 0.545 4.849 4.120 0.308 0.000 0.299 201 V C 0.472 176.579 176.094 0.022 0.000 1.034 201 V CA -0.322 61.976 62.300 -0.004 0.000 0.863 201 V CB 1.365 33.176 31.823 -0.019 0.000 0.999 201 V HN 0.961 nan 8.190 nan 0.000 0.423 202 G N 3.165 111.965 108.800 -0.000 0.000 2.601 202 G HA2 0.131 4.275 3.960 0.308 0.000 0.214 202 G HA3 0.131 4.275 3.960 0.308 0.000 0.214 202 G C 1.070 175.716 174.900 -0.423 0.000 2.067 202 G CA -0.144 44.985 45.100 0.048 0.000 0.774 202 G HN 0.541 nan 8.290 nan 0.000 0.729 203 R N 0.555 120.634 120.500 -0.702 0.000 2.119 203 R HA -0.091 4.433 4.340 0.308 0.000 0.246 203 R C 2.823 178.826 176.300 -0.496 0.000 1.146 203 R CA 1.684 57.227 56.100 -0.928 0.000 0.962 203 R CB -0.450 29.564 30.300 -0.476 0.000 0.863 203 R HN 0.299 nan 8.270 nan 0.000 0.442 204 S N 0.217 115.751 115.700 -0.275 0.000 2.440 204 S HA -0.100 4.555 4.470 0.308 0.000 0.238 204 S C 1.748 176.262 174.600 -0.143 0.000 1.010 204 S CA 1.020 59.120 58.200 -0.166 0.000 0.972 204 S CB -0.071 63.063 63.200 -0.109 0.000 0.774 204 S HN 0.265 nan 8.310 nan 0.000 0.501 205 I N -0.435 120.042 120.570 -0.155 0.000 2.900 205 I HA 0.007 4.362 4.170 0.308 0.000 0.251 205 I C 2.023 178.134 176.117 -0.011 0.000 1.102 205 I CA 0.435 61.697 61.300 -0.063 0.000 1.457 205 I CB -0.356 37.641 38.000 -0.006 0.000 1.285 205 I HN 0.353 nan 8.210 nan 0.000 0.459 206 Y N 0.325 120.627 120.300 0.004 0.000 2.616 206 Y HA 0.107 4.841 4.550 0.307 0.000 0.296 206 Y C 1.632 177.540 175.900 0.013 0.000 1.154 206 Y CA 0.570 58.678 58.100 0.013 0.000 1.325 206 Y CB -0.440 38.033 38.460 0.021 0.000 1.007 206 Y HN 0.071 nan 8.280 nan 0.000 0.542 207 L N 0.422 121.578 121.223 -0.111 0.000 2.664 207 L HA 0.553 5.078 4.340 0.308 0.000 0.233 207 L C 1.233 178.085 176.870 -0.030 0.000 1.113 207 L CA -0.318 54.497 54.840 -0.041 0.000 0.896 207 L CB -0.505 41.448 42.059 -0.177 0.000 1.163 207 L HN 0.279 nan 8.230 nan 0.000 0.497 208 A N -0.797 122.000 122.820 -0.039 0.000 2.406 208 A HA 0.110 4.614 4.320 0.308 0.000 0.243 208 A C 1.091 178.676 177.584 0.002 0.000 1.082 208 A CA -0.034 51.987 52.037 -0.026 0.000 0.786 208 A CB 0.106 19.085 19.000 -0.035 0.000 1.029 208 A HN 0.311 nan 8.150 nan 0.000 0.495 209 D N -0.031 120.369 120.400 -0.001 0.000 2.123 209 D HA -0.133 4.691 4.640 0.308 0.000 0.196 209 D C 0.283 176.593 176.300 0.016 0.000 0.992 209 D CA 1.934 55.939 54.000 0.009 0.000 0.833 209 D CB 0.059 40.862 40.800 0.004 0.000 0.954 209 D HN 0.586 nan 8.370 nan 0.000 0.455 210 N N -0.418 118.289 118.700 0.011 0.000 2.664 210 N HA 0.169 5.093 4.740 0.308 0.000 0.257 210 N C -2.253 173.267 175.510 0.018 0.000 1.108 210 N CA -1.600 51.462 53.050 0.019 0.000 0.822 210 N CB 1.975 40.472 38.487 0.017 0.000 1.199 210 N HN -0.328 nan 8.380 nan 0.000 0.529 211 P HA -0.180 nan 4.420 nan 0.000 0.216 211 P C 0.896 178.216 177.300 0.034 0.000 1.154 211 P CA 1.423 64.544 63.100 0.035 0.000 0.865 211 P CB 0.295 32.033 31.700 0.064 0.000 0.789 212 A N -0.144 122.717 122.820 0.069 0.000 1.877 212 A HA -0.151 4.354 4.320 0.308 0.000 0.216 212 A C 2.334 179.932 177.584 0.023 0.000 1.186 212 A CA 2.255 54.373 52.037 0.136 0.000 0.620 212 A CB -1.615 17.489 19.000 0.173 0.000 0.822 212 A HN 0.211 nan 8.150 nan 0.000 0.443 213 A N -0.350 122.471 122.820 0.002 0.000 1.930 213 A HA 0.220 4.724 4.320 0.308 0.000 0.217 213 A C 2.479 180.005 177.584 -0.097 0.000 1.175 213 A CA 1.915 53.927 52.037 -0.043 0.000 0.627 213 A CB -0.930 18.061 19.000 -0.016 0.000 0.815 213 A HN 1.018 nan 8.150 nan 0.000 0.443 214 A N 0.048 122.820 122.820 -0.079 0.000 1.877 214 A HA 0.139 4.644 4.320 0.308 0.000 0.216 214 A C 2.526 180.021 177.584 -0.147 0.000 1.186 214 A CA 2.188 54.170 52.037 -0.091 0.000 0.620 214 A CB -1.080 17.882 19.000 -0.064 0.000 0.822 214 A HN 1.031 nan 8.150 nan 0.000 0.443 215 A N -0.238 122.467 122.820 -0.192 0.000 1.877 215 A HA 0.179 4.683 4.320 0.308 0.000 0.216 215 A C 2.524 179.788 177.584 -0.533 0.000 1.186 215 A CA 2.133 53.991 52.037 -0.300 0.000 0.620 215 A CB -1.071 17.775 19.000 -0.257 0.000 0.822 215 A HN 1.084 nan 8.150 nan 0.000 0.443 216 A N -0.483 121.903 122.820 -0.724 0.000 1.902 216 A HA 0.102 4.607 4.320 0.308 0.000 0.217 216 A C 2.403 179.813 177.584 -0.290 0.000 1.181 216 A CA 1.995 53.635 52.037 -0.661 0.000 0.623 216 A CB -1.368 17.393 19.000 -0.397 0.000 0.818 216 A HN 0.725 nan 8.150 nan 0.000 0.443 217 G N -0.645 108.034 108.800 -0.202 0.000 2.402 217 G HA2 0.040 4.185 3.960 0.308 0.000 0.216 217 G HA3 0.040 4.185 3.960 0.308 0.000 0.216 217 G C 1.752 176.585 174.900 -0.111 0.000 1.162 217 G CA 1.395 46.423 45.100 -0.121 0.000 0.777 217 G HN 0.782 nan 8.290 nan 0.000 0.539 218 A N 0.964 123.707 122.820 -0.128 0.000 1.883 218 A HA 0.008 4.513 4.320 0.308 0.000 0.217 218 A C 2.381 179.912 177.584 -0.089 0.000 1.186 218 A CA 1.378 53.357 52.037 -0.098 0.000 0.624 218 A CB -0.399 18.543 19.000 -0.097 0.000 0.822 218 A HN 0.376 nan 8.150 nan 0.000 0.444 219 I N -0.571 119.929 120.570 -0.118 0.000 2.493 219 I HA -0.207 4.147 4.170 0.308 0.000 0.254 219 I C 2.452 178.536 176.117 -0.056 0.000 1.160 219 I CA 1.615 62.868 61.300 -0.079 0.000 1.445 219 I CB -0.270 37.678 38.000 -0.087 0.000 1.086 219 I HN 0.428 nan 8.210 nan 0.000 0.433 220 E N 1.470 121.629 120.200 -0.069 0.000 2.106 220 E HA -0.195 4.340 4.350 0.308 0.000 0.192 220 E C 2.202 178.780 176.600 -0.037 0.000 0.984 220 E CA 1.791 58.164 56.400 -0.045 0.000 0.806 220 E CB -0.162 29.509 29.700 -0.048 0.000 0.750 220 E HN 0.467 nan 8.360 nan 0.000 0.458 221 S N 0.303 115.977 115.700 -0.043 0.000 2.447 221 S HA -0.130 4.525 4.470 0.308 0.000 0.233 221 S C 1.766 176.346 174.600 -0.034 0.000 1.006 221 S CA 0.964 59.142 58.200 -0.037 0.000 0.957 221 S CB -0.703 62.473 63.200 -0.040 0.000 0.773 221 S HN 0.538 nan 8.310 nan 0.000 0.507 222 I N -2.545 118.005 120.570 -0.034 0.000 3.877 222 I HA 0.534 4.888 4.170 0.308 0.000 0.332 222 I C 1.472 177.576 176.117 -0.022 0.000 1.525 222 I CA -0.581 60.701 61.300 -0.030 0.000 1.146 222 I CB 0.245 38.227 38.000 -0.031 0.000 1.137 222 I HN -0.045 nan 8.210 nan 0.000 0.424 223 K N 3.780 124.169 120.400 -0.019 0.000 2.030 223 K HA -0.279 4.226 4.320 0.308 0.000 0.222 223 K C 1.017 177.613 176.600 -0.007 0.000 1.056 223 K CA 2.798 59.079 56.287 -0.010 0.000 0.957 223 K CB -0.633 31.862 32.500 -0.010 0.000 0.727 223 K HN 0.749 nan 8.250 nan 0.000 0.452 224 D N -0.435 119.958 120.400 -0.011 0.000 2.519 224 D HA 0.140 4.965 4.640 0.308 0.000 0.238 224 D C 0.044 176.335 176.300 -0.015 0.000 1.192 224 D CA -0.225 53.769 54.000 -0.010 0.000 0.835 224 D CB 0.008 40.801 40.800 -0.012 0.000 0.975 224 D HN 0.114 nan 8.370 nan 0.000 0.490 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.525 4.340 0.308 0.000 0.249 225 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 225 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502