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 3d5b_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.883 175.900 -0.029 0.000 1.272 3 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 3 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 4 R N 0.894 121.483 120.500 0.149 0.000 2.919 4 R HA 0.889 5.229 4.340 0.000 0.000 0.260 4 R C -1.857 174.452 176.300 0.014 0.000 1.067 4 R CA -1.294 54.831 56.100 0.041 0.000 1.003 4 R CB 2.679 32.983 30.300 0.007 0.000 1.192 4 R HN 0.656 nan 8.270 nan 0.000 0.488 5 L N 1.637 122.825 121.223 -0.057 0.000 2.905 5 L HA 0.187 4.527 4.340 0.000 0.000 0.260 5 L C -1.494 175.252 176.870 -0.208 0.000 0.933 5 L CA -0.719 54.065 54.840 -0.093 0.000 1.034 5 L CB 1.640 43.658 42.059 -0.067 0.000 1.550 5 L HN 0.419 nan 8.230 nan 0.000 0.480 6 K N 3.935 124.195 120.400 -0.234 0.000 2.166 6 K HA 0.458 4.778 4.320 0.000 0.000 0.273 6 K C -0.084 176.035 176.600 -0.802 0.000 1.095 6 K CA 0.314 56.352 56.287 -0.415 0.000 0.985 6 K CB 0.473 32.781 32.500 -0.319 0.000 1.172 6 K HN 0.495 nan 8.250 nan 0.000 0.401 7 A N 4.462 126.865 122.820 -0.695 0.000 2.331 7 A HA 0.473 4.793 4.320 0.000 0.000 0.283 7 A C -1.027 176.033 177.584 -0.872 0.000 1.142 7 A CA -0.418 51.154 52.037 -0.774 0.000 0.812 7 A CB 0.121 18.771 19.000 -0.584 0.000 1.074 7 A HN 0.651 nan 8.150 nan 0.000 0.497 8 Y N -0.110 119.847 120.300 -0.572 0.000 2.528 8 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 8 Y C -0.503 175.155 175.900 -0.403 0.000 1.093 8 Y CA -0.683 57.120 58.100 -0.495 0.000 1.134 8 Y CB 0.960 39.004 38.460 -0.694 0.000 1.253 8 Y HN 0.603 nan 8.280 nan 0.000 0.478 9 Y N 1.458 121.815 120.300 0.095 0.000 2.304 9 Y HA 0.349 4.899 4.550 0.000 0.000 0.328 9 Y C 0.660 176.758 175.900 0.330 0.000 1.123 9 Y CA -0.351 57.844 58.100 0.159 0.000 1.218 9 Y CB 0.809 39.336 38.460 0.112 0.000 1.207 9 Y HN 0.468 nan 8.280 nan 0.000 0.495 10 R N 1.235 121.998 120.500 0.437 0.000 2.705 10 R HA 0.398 4.738 4.340 0.000 0.000 0.246 10 R C -0.304 176.129 176.300 0.222 0.000 1.142 10 R CA -0.144 56.159 56.100 0.339 0.000 1.114 10 R CB 1.515 31.982 30.300 0.279 0.000 1.256 10 R HN 0.855 nan 8.270 nan 0.000 0.536 11 E N -1.138 119.140 120.200 0.129 0.000 3.040 11 E HA 0.168 4.518 4.350 0.000 0.000 0.286 11 E C -0.257 176.373 176.600 0.051 0.000 1.136 11 E CA 0.488 56.944 56.400 0.092 0.000 2.027 11 E CB -0.196 29.555 29.700 0.084 0.000 2.092 11 E HN 0.628 nan 8.360 nan 0.000 1.029 12 G N 1.131 109.947 108.800 0.028 0.000 4.331 12 G HA2 0.389 4.349 3.960 0.000 0.000 0.299 12 G HA3 0.389 4.349 3.960 0.000 0.000 0.299 12 G C -0.734 174.158 174.900 -0.013 0.000 1.158 12 G CA -0.295 44.810 45.100 0.008 0.000 0.916 12 G HN -0.023 nan 8.290 nan 0.000 0.553 13 E N 0.815 120.996 120.200 -0.030 0.000 2.313 13 E HA 0.359 4.709 4.350 0.000 0.000 0.272 13 E C 0.005 176.572 176.600 -0.057 0.000 1.038 13 E CA -0.280 56.079 56.400 -0.068 0.000 0.863 13 E CB 1.258 30.872 29.700 -0.143 0.000 1.060 13 E HN 0.107 nan 8.360 nan 0.000 0.402 14 K N 4.213 124.579 120.400 -0.058 0.000 2.363 14 K HA 0.067 4.387 4.320 0.000 0.000 0.289 14 K C -1.850 174.720 176.600 -0.050 0.000 1.063 14 K CA -1.168 55.092 56.287 -0.044 0.000 0.967 14 K CB 0.423 32.899 32.500 -0.039 0.000 0.987 14 K HN 0.282 nan 8.250 nan 0.000 0.473 15 P HA -0.261 nan 4.420 nan 0.000 0.217 15 P C 1.188 178.472 177.300 -0.027 0.000 1.148 15 P CA 1.304 64.389 63.100 -0.025 0.000 0.828 15 P CB 0.250 31.948 31.700 -0.003 0.000 0.783 16 S N -0.567 115.118 115.700 -0.026 0.000 2.348 16 S HA 0.014 4.484 4.470 0.000 0.000 0.219 16 S C 2.148 176.731 174.600 -0.029 0.000 1.033 16 S CA 0.859 59.045 58.200 -0.024 0.000 0.974 16 S CB -1.478 61.710 63.200 -0.020 0.000 0.868 16 S HN 0.097 nan 8.310 nan 0.000 0.459 17 A N 1.248 124.048 122.820 -0.034 0.000 2.121 17 A HA 0.182 4.502 4.320 0.000 0.000 0.218 17 A C 2.130 179.683 177.584 -0.051 0.000 1.154 17 A CA 1.112 53.126 52.037 -0.038 0.000 0.679 17 A CB -0.742 18.235 19.000 -0.038 0.000 0.795 17 A HN 0.486 nan 8.150 nan 0.000 0.458 18 L N 0.095 121.278 121.223 -0.065 0.000 2.056 18 L HA -0.107 4.233 4.340 0.000 0.000 0.207 18 L C 2.453 179.286 176.870 -0.062 0.000 1.078 18 L CA 1.856 56.640 54.840 -0.094 0.000 0.749 18 L CB -0.517 41.465 42.059 -0.129 0.000 0.901 18 L HN 0.392 nan 8.230 nan 0.000 0.433 19 R N -0.791 119.685 120.500 -0.040 0.000 2.096 19 R HA -0.138 4.202 4.340 0.000 0.000 0.235 19 R C 2.244 178.534 176.300 -0.016 0.000 1.127 19 R CA 1.533 57.620 56.100 -0.022 0.000 0.968 19 R CB -0.528 29.760 30.300 -0.019 0.000 0.861 19 R HN 0.364 nan 8.270 nan 0.000 0.440 20 R N 0.800 121.287 120.500 -0.021 0.000 2.117 20 R HA -0.138 4.202 4.340 0.000 0.000 0.243 20 R C 2.422 178.713 176.300 -0.014 0.000 1.143 20 R CA 1.515 57.605 56.100 -0.016 0.000 0.968 20 R CB -0.534 29.755 30.300 -0.019 0.000 0.863 20 R HN 0.254 nan 8.270 nan 0.000 0.444 21 A N -0.070 122.735 122.820 -0.024 0.000 1.845 21 A HA 0.003 4.323 4.320 0.000 0.000 0.215 21 A C 1.743 179.324 177.584 -0.004 0.000 1.195 21 A CA 1.832 53.855 52.037 -0.022 0.000 0.616 21 A CB -0.450 18.523 19.000 -0.045 0.000 0.832 21 A HN 0.512 nan 8.150 nan 0.000 0.443 22 G N -2.704 106.099 108.800 0.005 0.000 3.216 22 G HA2 0.057 4.017 3.960 0.000 0.000 0.221 22 G HA3 0.057 4.017 3.960 0.000 0.000 0.221 22 G C -0.277 174.658 174.900 0.058 0.000 0.949 22 G CA -0.154 44.964 45.100 0.029 0.000 0.952 22 G HN 0.270 nan 8.290 nan 0.000 0.657 23 K N 0.376 120.808 120.400 0.054 0.000 2.164 23 K HA 0.656 4.976 4.320 0.000 0.000 0.258 23 K C -0.866 175.780 176.600 0.076 0.000 0.951 23 K CA -1.012 55.351 56.287 0.127 0.000 0.844 23 K CB 2.556 35.175 32.500 0.197 0.000 1.099 23 K HN 0.173 nan 8.250 nan 0.000 0.435 24 L N 5.457 126.727 121.223 0.078 0.000 2.255 24 L HA 0.315 4.655 4.340 0.000 0.000 0.289 24 L C -2.276 174.585 176.870 -0.015 0.000 1.046 24 L CA -1.832 52.982 54.840 -0.044 0.000 0.816 24 L CB 0.723 42.654 42.059 -0.212 0.000 1.197 24 L HN 0.365 nan 8.230 nan 0.000 0.427 25 P HA 0.392 nan 4.420 nan 0.000 0.270 25 P C -0.226 177.005 177.300 -0.114 0.000 1.227 25 P CA 0.044 63.159 63.100 0.025 0.000 0.788 25 P CB 0.890 32.617 31.700 0.045 0.000 0.926 26 G N -1.316 107.440 108.800 -0.073 0.000 2.320 26 G HA2 0.412 4.372 3.960 0.000 0.000 0.297 26 G HA3 0.412 4.372 3.960 0.000 0.000 0.297 26 G C -2.156 172.764 174.900 0.032 0.000 1.344 26 G CA -0.496 44.378 45.100 -0.377 0.000 0.851 26 G HN 0.449 nan 8.290 nan 0.000 0.567 27 V N 0.885 120.863 119.914 0.107 0.000 2.851 27 V HA 0.704 4.824 4.120 0.000 0.000 0.307 27 V C 0.143 176.484 176.094 0.411 0.000 1.129 27 V CA -0.618 61.852 62.300 0.284 0.000 0.932 27 V CB 1.845 33.860 31.823 0.319 0.000 1.024 27 V HN 1.118 nan 8.190 nan 0.000 0.426 28 M N 4.971 124.779 119.600 0.346 0.000 2.363 28 M HA 0.929 5.409 4.480 0.000 0.000 0.343 28 M C -1.158 175.346 176.300 0.340 0.000 1.165 28 M CA -0.384 55.094 55.300 0.297 0.000 1.046 28 M CB 1.740 34.399 32.600 0.099 0.000 1.648 28 M HN 0.790 nan 8.290 nan 0.000 0.452 29 Y N 0.200 120.590 120.300 0.151 0.000 2.638 29 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 29 Y C -1.896 174.095 175.900 0.152 0.000 1.182 29 Y CA -1.282 56.901 58.100 0.137 0.000 1.102 29 Y CB 0.602 39.155 38.460 0.155 0.000 1.343 29 Y HN 0.960 nan 8.280 nan 0.000 0.463 30 N N 1.166 119.984 118.700 0.197 0.000 3.379 30 N HA 0.328 5.068 4.740 0.000 0.000 0.350 30 N C 0.435 176.092 175.510 0.245 0.000 1.553 30 N CA -0.631 52.483 53.050 0.107 0.000 0.712 30 N CB 0.489 38.848 38.487 -0.213 0.000 1.880 30 N HN 0.870 nan 8.380 nan 0.000 0.648 31 R N -1.418 119.145 120.500 0.104 0.000 2.303 31 R HA -0.020 4.320 4.340 0.000 0.000 0.225 31 R C 0.139 176.236 176.300 -0.339 0.000 1.114 31 R CA 1.448 57.476 56.100 -0.120 0.000 1.007 31 R CB -0.655 29.467 30.300 -0.296 0.000 0.861 31 R HN 0.540 nan 8.270 nan 0.000 0.471 32 H N -1.169 117.981 119.070 0.133 0.000 3.398 32 H HA 0.270 4.826 4.556 0.000 0.000 0.260 32 H C -0.502 174.890 175.328 0.108 0.000 1.189 32 H CA -0.514 55.594 56.048 0.100 0.000 1.145 32 H CB 0.669 30.471 29.762 0.068 0.000 1.599 32 H HN 0.070 nan 8.280 nan 0.000 0.615 33 L N 1.499 122.855 121.223 0.222 0.000 2.319 33 L HA 0.503 4.843 4.340 0.000 0.000 0.267 33 L C -0.378 176.636 176.870 0.241 0.000 1.011 33 L CA -0.444 54.520 54.840 0.208 0.000 0.818 33 L CB 1.913 44.078 42.059 0.176 0.000 1.316 33 L HN 0.084 nan 8.230 nan 0.000 0.432 34 N N 2.660 121.483 118.700 0.205 0.000 3.357 34 N HA 0.199 4.939 4.740 0.000 0.000 0.206 34 N C -1.827 173.779 175.510 0.160 0.000 1.458 34 N CA -0.387 52.767 53.050 0.174 0.000 0.776 34 N CB 0.796 39.336 38.487 0.088 0.000 1.626 34 N HN 0.507 nan 8.380 nan 0.000 0.644 35 R N 2.083 122.696 120.500 0.188 0.000 2.513 35 R HA 0.354 4.694 4.340 0.000 0.000 0.301 35 R C -0.332 176.064 176.300 0.159 0.000 0.968 35 R CA -0.556 55.651 56.100 0.180 0.000 0.872 35 R CB 1.597 32.012 30.300 0.192 0.000 1.177 35 R HN 0.388 nan 8.270 nan 0.000 0.444 36 K N 2.188 122.688 120.400 0.168 0.000 2.447 36 K HA 0.170 4.490 4.320 0.000 0.000 0.281 36 K C 0.569 177.263 176.600 0.157 0.000 1.031 36 K CA 0.023 56.410 56.287 0.166 0.000 1.019 36 K CB 0.521 33.120 32.500 0.164 0.000 0.918 36 K HN 0.423 nan 8.250 nan 0.000 0.476 37 V N 0.384 120.388 119.914 0.151 0.000 3.076 37 V HA 0.767 4.887 4.120 0.000 0.000 0.311 37 V C -1.509 174.746 176.094 0.267 0.000 1.346 37 V CA -1.076 61.286 62.300 0.103 0.000 1.056 37 V CB 1.471 33.230 31.823 -0.106 0.000 1.093 37 V HN 0.869 nan 8.190 nan 0.000 0.468 38 Y N -0.795 119.527 120.300 0.037 0.000 2.638 38 Y HA 0.828 5.378 4.550 0.000 0.000 0.334 38 Y C -1.113 174.853 175.900 0.110 0.000 1.182 38 Y CA -0.579 57.558 58.100 0.062 0.000 1.102 38 Y CB 0.662 39.166 38.460 0.074 0.000 1.343 38 Y HN 1.355 nan 8.280 nan 0.000 0.463 39 V N -1.441 118.552 119.914 0.131 0.000 3.139 39 V HA 0.693 4.813 4.120 0.000 0.000 0.310 39 V C -1.103 175.135 176.094 0.239 0.000 1.260 39 V CA -0.673 61.682 62.300 0.091 0.000 1.064 39 V CB 1.950 33.808 31.823 0.059 0.000 1.160 39 V HN 0.931 nan 8.190 nan 0.000 0.470 40 D N -0.434 120.103 120.400 0.227 0.000 2.210 40 D HA 0.419 5.059 4.640 0.000 0.000 0.249 40 D C 1.046 177.453 176.300 0.178 0.000 1.078 40 D CA -0.190 53.939 54.000 0.214 0.000 0.875 40 D CB 1.815 42.741 40.800 0.210 0.000 1.175 40 D HN 0.610 nan 8.370 nan 0.000 0.440 41 L N 3.168 124.472 121.223 0.134 0.000 1.970 41 L HA -0.179 4.161 4.340 0.000 0.000 0.212 41 L C 2.528 179.493 176.870 0.157 0.000 1.071 41 L CA 1.029 55.943 54.840 0.123 0.000 0.751 41 L CB -0.571 41.535 42.059 0.078 0.000 0.889 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 V N -0.162 119.824 119.914 0.121 0.000 2.332 42 V HA -0.294 3.826 4.120 0.000 0.000 0.248 42 V C 2.346 178.507 176.094 0.112 0.000 1.055 42 V CA 2.020 64.382 62.300 0.103 0.000 1.038 42 V CB -0.220 31.650 31.823 0.078 0.000 0.651 42 V HN 0.496 nan 8.190 nan 0.000 0.450 43 E N -0.557 119.720 120.200 0.128 0.000 2.007 43 E HA -0.246 4.104 4.350 0.000 0.000 0.194 43 E C 2.055 178.738 176.600 0.138 0.000 0.999 43 E CA 1.754 58.224 56.400 0.115 0.000 0.811 43 E CB -0.450 29.319 29.700 0.116 0.000 0.762 43 E HN 0.690 nan 8.360 nan 0.000 0.450 44 F N 2.444 122.426 119.950 0.054 0.000 2.192 44 F HA -0.276 4.251 4.527 0.000 0.000 0.301 44 F C 1.905 177.758 175.800 0.088 0.000 1.079 44 F CA 1.765 59.807 58.000 0.070 0.000 1.303 44 F CB -0.084 38.947 39.000 0.052 0.000 1.024 44 F HN -0.024 nan 8.300 nan 0.000 0.494 45 D N 0.425 120.964 120.400 0.231 0.000 2.088 45 D HA -0.203 4.437 4.640 0.000 0.000 0.191 45 D C 2.120 178.435 176.300 0.026 0.000 0.992 45 D CA 1.784 55.873 54.000 0.150 0.000 0.831 45 D CB -0.180 40.702 40.800 0.137 0.000 0.973 45 D HN 0.294 nan 8.370 nan 0.000 0.447 46 K N -0.367 120.039 120.400 0.010 0.000 2.217 46 K HA -0.018 4.302 4.320 0.000 0.000 0.202 46 K C 2.109 178.644 176.600 -0.110 0.000 1.051 46 K CA 0.341 56.609 56.287 -0.031 0.000 0.952 46 K CB 0.239 32.735 32.500 -0.007 0.000 0.736 46 K HN 0.058 nan 8.250 nan 0.000 0.453 47 V N 0.457 120.286 119.914 -0.142 0.000 2.379 47 V HA -0.179 3.941 4.120 0.000 0.000 0.245 47 V C 1.770 177.634 176.094 -0.382 0.000 1.044 47 V CA 1.424 63.569 62.300 -0.258 0.000 1.036 47 V CB -0.351 31.368 31.823 -0.173 0.000 0.664 47 V HN 0.222 nan 8.190 nan 0.000 0.453 48 F N 0.375 119.979 119.950 -0.577 0.000 2.456 48 F HA -0.034 4.493 4.527 0.000 0.000 0.298 48 F C 2.526 178.126 175.800 -0.333 0.000 1.104 48 F CA 0.790 58.430 58.000 -0.599 0.000 1.435 48 F CB -0.043 38.339 39.000 -1.029 0.000 1.078 48 F HN -0.053 nan 8.300 nan 0.000 0.546 49 R N 0.426 120.802 120.500 -0.206 0.000 2.094 49 R HA -0.190 4.150 4.340 0.000 0.000 0.239 49 R C 2.035 178.197 176.300 -0.230 0.000 1.137 49 R CA 1.765 57.765 56.100 -0.167 0.000 0.943 49 R CB -0.985 29.264 30.300 -0.084 0.000 0.850 49 R HN 0.339 nan 8.270 nan 0.000 0.433 50 Q N -0.245 119.394 119.800 -0.269 0.000 1.961 50 Q HA 0.087 4.427 4.340 0.000 0.000 0.197 50 Q C 2.169 178.009 176.000 -0.267 0.000 0.977 50 Q CA 1.800 57.463 55.803 -0.234 0.000 0.830 50 Q CB -0.610 27.977 28.738 -0.252 0.000 0.896 50 Q HN 0.363 nan 8.270 nan 0.000 0.437 51 A N 0.710 123.181 122.820 -0.582 0.000 1.903 51 A HA -0.245 4.075 4.320 0.000 0.000 0.219 51 A C 1.320 178.775 177.584 -0.216 0.000 1.191 51 A CA 2.182 54.020 52.037 -0.332 0.000 0.638 51 A CB -1.194 17.504 19.000 -0.505 0.000 0.823 51 A HN 0.644 nan 8.150 nan 0.000 0.451 52 S N -1.020 114.213 115.700 -0.778 0.000 3.469 52 S HA -0.258 4.212 4.470 0.000 0.000 0.628 52 S C 0.139 174.246 174.600 -0.821 0.000 2.687 52 S CA 1.346 58.814 58.200 -1.220 0.000 3.829 52 S CB -1.772 61.092 63.200 -0.559 0.000 0.258 52 S HN 1.755 nan 8.310 nan 0.000 1.222 53 I N -1.234 118.943 120.570 -0.655 0.000 3.064 53 I HA 0.622 4.792 4.170 0.000 0.000 0.340 53 I C 0.531 176.273 176.117 -0.625 0.000 1.405 53 I CA -0.457 60.590 61.300 -0.422 0.000 0.912 53 I CB 0.154 37.993 38.000 -0.268 0.000 1.993 53 I HN 0.625 nan 8.210 nan 0.000 0.547 54 H N -0.787 118.176 119.070 -0.178 0.000 3.580 54 H HA 0.361 4.917 4.556 0.000 0.000 0.245 54 H C 0.295 175.438 175.328 -0.309 0.000 1.015 54 H CA 0.146 56.029 56.048 -0.274 0.000 1.113 54 H CB 0.574 30.062 29.762 -0.456 0.000 1.469 54 H HN 0.387 nan 8.280 nan 0.000 0.554 55 H N 0.537 119.716 119.070 0.181 0.000 2.748 55 H HA 0.478 5.034 4.556 0.000 0.000 0.315 55 H C -0.087 175.330 175.328 0.149 0.000 1.429 55 H CA -0.811 55.336 56.048 0.165 0.000 1.444 55 H CB 1.580 31.472 29.762 0.216 0.000 1.827 55 H HN -0.188 nan 8.280 nan 0.000 0.754 56 V N 1.952 122.032 119.914 0.278 0.000 2.435 56 V HA 0.181 4.301 4.120 0.000 0.000 0.290 56 V C -0.144 176.071 176.094 0.201 0.000 1.030 56 V CA -0.593 61.821 62.300 0.191 0.000 0.881 56 V CB 1.207 33.099 31.823 0.114 0.000 0.983 56 V HN 0.372 nan 8.190 nan 0.000 0.445 57 I N 5.081 125.768 120.570 0.195 0.000 2.371 57 I HA 0.292 4.462 4.170 0.000 0.000 0.282 57 I C 0.118 176.272 176.117 0.062 0.000 1.031 57 I CA -0.149 61.255 61.300 0.175 0.000 1.180 57 I CB 1.515 39.646 38.000 0.219 0.000 1.336 57 I HN 0.295 nan 8.210 nan 0.000 0.467 58 V N 7.180 127.108 119.914 0.023 0.000 2.599 58 V HA 0.055 4.175 4.120 0.000 0.000 0.300 58 V C 0.395 176.428 176.094 -0.101 0.000 1.034 58 V CA 0.004 62.279 62.300 -0.041 0.000 1.115 58 V CB 0.588 32.388 31.823 -0.038 0.000 0.934 58 V HN 0.422 nan 8.190 nan 0.000 0.485 59 L N 5.181 126.302 121.223 -0.170 0.000 2.276 59 L HA 0.410 4.750 4.340 0.000 0.000 0.286 59 L C 0.429 177.170 176.870 -0.215 0.000 1.024 59 L CA -0.346 54.336 54.840 -0.263 0.000 0.826 59 L CB 1.103 42.906 42.059 -0.428 0.000 1.211 59 L HN 0.548 nan 8.230 nan 0.000 0.422 60 E N 5.170 125.251 120.200 -0.198 0.000 1.865 60 E HA 0.231 4.581 4.350 0.000 0.000 0.269 60 E C -0.262 176.222 176.600 -0.194 0.000 1.177 60 E CA -0.196 56.111 56.400 -0.156 0.000 0.932 60 E CB 0.512 30.140 29.700 -0.119 0.000 1.066 60 E HN 0.476 nan 8.360 nan 0.000 0.405 61 L N 3.630 124.760 121.223 -0.156 0.000 2.464 61 L HA 0.081 4.421 4.340 0.000 0.000 0.264 61 L C -1.100 175.771 176.870 0.001 0.000 1.199 61 L CA -1.499 53.278 54.840 -0.105 0.000 0.818 61 L CB 0.002 42.061 42.059 -0.000 0.000 1.102 61 L HN 0.175 nan 8.230 nan 0.000 0.473 62 P HA -0.151 nan 4.420 nan 0.000 0.218 62 P C 0.473 177.818 177.300 0.076 0.000 1.146 62 P CA 1.026 64.180 63.100 0.090 0.000 0.813 62 P CB 0.083 31.873 31.700 0.151 0.000 0.778 63 D N -1.371 119.099 120.400 0.116 0.000 2.384 63 D HA -0.003 4.637 4.640 0.000 0.000 0.222 63 D C 1.715 178.038 176.300 0.039 0.000 0.976 63 D CA 1.414 55.456 54.000 0.070 0.000 0.915 63 D CB -0.848 40.016 40.800 0.107 0.000 0.896 63 D HN 0.178 nan 8.370 nan 0.000 0.523 64 G N 0.489 109.306 108.800 0.027 0.000 2.162 64 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 64 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 64 G C 0.135 175.033 174.900 -0.002 0.000 0.976 64 G CA -0.097 45.006 45.100 0.005 0.000 0.655 64 G HN 0.401 nan 8.290 nan 0.000 0.533 65 Q N 1.120 120.924 119.800 0.007 0.000 2.296 65 Q HA 0.418 4.758 4.340 0.000 0.000 0.263 65 Q C 0.422 176.402 176.000 -0.034 0.000 1.026 65 Q CA 0.464 56.265 55.803 -0.002 0.000 0.912 65 Q CB 0.859 29.611 28.738 0.024 0.000 1.198 65 Q HN 0.573 nan 8.270 nan 0.000 0.407 66 S N 3.255 118.934 115.700 -0.036 0.000 2.473 66 S HA 0.343 4.813 4.470 0.000 0.000 0.312 66 S C -0.359 174.209 174.600 -0.053 0.000 1.087 66 S CA -0.768 57.401 58.200 -0.050 0.000 1.077 66 S CB 0.145 63.321 63.200 -0.040 0.000 1.065 66 S HN 0.321 nan 8.310 nan 0.000 0.510 67 L N 4.964 126.143 121.223 -0.074 0.000 2.275 67 L HA 0.465 4.804 4.340 0.000 0.000 0.288 67 L C -2.091 174.735 176.870 -0.074 0.000 1.046 67 L CA -2.258 52.536 54.840 -0.076 0.000 0.805 67 L CB 0.884 42.887 42.059 -0.093 0.000 1.193 67 L HN 0.418 nan 8.230 nan 0.000 0.426 68 P HA 0.065 nan 4.420 nan 0.000 0.259 68 P C -0.387 176.884 177.300 -0.049 0.000 1.635 68 P CA -0.162 62.912 63.100 -0.043 0.000 1.199 68 P CB -0.373 31.301 31.700 -0.044 0.000 1.850 69 T N 1.426 115.971 114.554 -0.016 0.000 2.918 69 T HA 0.759 5.109 4.350 0.000 0.000 0.286 69 T C -0.179 174.616 174.700 0.158 0.000 1.026 69 T CA -0.852 61.270 62.100 0.037 0.000 1.031 69 T CB 1.368 70.261 68.868 0.042 0.000 1.046 69 T HN 0.211 nan 8.240 nan 0.000 0.479 70 L N -0.056 121.294 121.223 0.212 0.000 2.493 70 L HA 0.666 5.006 4.340 0.000 0.000 0.265 70 L C -0.600 176.400 176.870 0.216 0.000 0.954 70 L CA -1.659 53.328 54.840 0.244 0.000 0.844 70 L CB 1.855 44.025 42.059 0.184 0.000 1.302 70 L HN 0.416 nan 8.230 nan 0.000 0.405 71 V N 3.018 123.041 119.914 0.181 0.000 2.442 71 V HA 0.003 4.123 4.120 0.000 0.000 0.272 71 V C 1.600 177.687 176.094 -0.012 0.000 0.989 71 V CA 0.065 62.339 62.300 -0.044 0.000 1.123 71 V CB -0.149 31.653 31.823 -0.036 0.000 1.008 71 V HN 0.804 nan 8.190 nan 0.000 0.469 72 R N 2.839 123.325 120.500 -0.024 0.000 2.235 72 R HA 0.063 4.403 4.340 0.000 0.000 0.213 72 R C 0.650 176.927 176.300 -0.038 0.000 1.059 72 R CA 0.743 56.833 56.100 -0.017 0.000 0.997 72 R CB 0.004 30.282 30.300 -0.037 0.000 0.884 72 R HN 0.880 nan 8.270 nan 0.000 0.462 73 Q N -0.979 118.788 119.800 -0.054 0.000 2.574 73 Q HA 0.220 4.560 4.340 0.000 0.000 0.265 73 Q C -2.039 173.915 176.000 -0.077 0.000 0.975 73 Q CA -0.437 55.338 55.803 -0.046 0.000 0.923 73 Q CB 1.974 30.716 28.738 0.006 0.000 1.518 73 Q HN -0.098 nan 8.270 nan 0.000 0.401 74 V N 3.226 123.098 119.914 -0.071 0.000 2.531 74 V HA 0.455 4.575 4.120 0.000 0.000 0.301 74 V C -0.837 175.233 176.094 -0.041 0.000 1.034 74 V CA -0.946 61.294 62.300 -0.098 0.000 0.865 74 V CB 1.967 33.706 31.823 -0.141 0.000 0.995 74 V HN 0.671 nan 8.190 nan 0.000 0.424 75 N N 4.618 123.312 118.700 -0.010 0.000 2.437 75 N HA 0.453 5.193 4.740 0.000 0.000 0.243 75 N C -0.804 174.695 175.510 -0.019 0.000 1.041 75 N CA -0.363 52.685 53.050 -0.003 0.000 0.940 75 N CB 1.113 39.612 38.487 0.019 0.000 1.133 75 N HN 0.450 nan 8.380 nan 0.000 0.506 76 L N 1.317 122.530 121.223 -0.018 0.000 2.281 76 L HA 0.213 4.553 4.340 0.000 0.000 0.285 76 L C 0.763 177.627 176.870 -0.009 0.000 1.074 76 L CA -0.636 54.196 54.840 -0.012 0.000 0.817 76 L CB 0.161 42.219 42.059 -0.002 0.000 1.168 76 L HN 0.349 nan 8.230 nan 0.000 0.434 77 D N 3.566 123.960 120.400 -0.009 0.000 2.401 77 D HA 0.057 4.697 4.640 0.000 0.000 0.254 77 D C 0.319 176.616 176.300 -0.004 0.000 1.192 77 D CA -0.060 53.936 54.000 -0.007 0.000 0.885 77 D CB 0.706 41.502 40.800 -0.007 0.000 1.147 77 D HN 0.188 nan 8.370 nan 0.000 0.478 78 K N 2.697 123.094 120.400 -0.005 0.000 2.343 78 K HA 0.142 4.462 4.320 0.000 0.000 0.250 78 K C 0.268 176.867 176.600 -0.001 0.000 1.087 78 K CA -0.383 55.902 56.287 -0.003 0.000 0.853 78 K CB -0.091 32.407 32.500 -0.004 0.000 1.133 78 K HN 0.677 nan 8.250 nan 0.000 0.509 79 R N 0.924 121.424 120.500 -0.001 0.000 2.873 79 R HA -0.222 4.118 4.340 0.000 0.000 0.281 79 R C -1.105 175.196 176.300 0.002 0.000 0.933 79 R CA 0.784 56.883 56.100 -0.000 0.000 0.712 79 R CB -1.088 29.211 30.300 -0.002 0.000 1.780 79 R HN 0.710 nan 8.270 nan 0.000 0.488 80 R N 0.736 121.239 120.500 0.004 0.000 2.080 80 R HA -0.184 4.156 4.340 0.000 0.000 0.362 80 R C -0.369 175.936 176.300 0.009 0.000 1.156 80 R CA 1.125 57.229 56.100 0.007 0.000 0.964 80 R CB -0.169 30.135 30.300 0.007 0.000 2.865 80 R HN 0.706 nan 8.270 nan 0.000 0.490 81 R N 3.315 123.822 120.500 0.011 0.000 2.538 81 R HA 0.024 4.364 4.340 0.000 0.000 0.273 81 R C 0.051 176.362 176.300 0.018 0.000 0.967 81 R CA 0.401 56.509 56.100 0.014 0.000 1.101 81 R CB 0.549 30.861 30.300 0.019 0.000 0.908 81 R HN 0.622 nan 8.270 nan 0.000 0.411 82 R N 2.863 123.372 120.500 0.015 0.000 2.979 82 R HA 0.161 4.501 4.340 0.000 0.000 0.245 82 R C -2.950 173.351 176.300 0.001 0.000 1.104 82 R CA -1.658 54.452 56.100 0.017 0.000 1.056 82 R CB 1.926 32.233 30.300 0.013 0.000 1.265 82 R HN 0.597 nan 8.270 nan 0.000 0.470 83 P HA 0.046 nan 4.420 nan 0.000 0.266 83 P C -0.464 176.792 177.300 -0.073 0.000 1.215 83 P CA 0.317 63.385 63.100 -0.053 0.000 0.763 83 P CB 1.117 32.773 31.700 -0.074 0.000 0.806 84 E N 1.456 121.620 120.200 -0.061 0.000 2.094 84 E HA -0.016 4.334 4.350 0.000 0.000 0.193 84 E C 0.605 177.182 176.600 -0.037 0.000 0.950 84 E CA 0.387 56.765 56.400 -0.037 0.000 0.842 84 E CB 0.204 29.901 29.700 -0.005 0.000 0.816 84 E HN 0.596 nan 8.360 nan 0.000 0.465 85 H N -0.153 118.831 119.070 -0.143 0.000 2.731 85 H HA 0.503 5.059 4.556 0.000 0.000 0.368 85 H C -1.450 173.734 175.328 -0.239 0.000 1.168 85 H CA -0.632 55.322 56.048 -0.156 0.000 1.181 85 H CB 1.747 31.450 29.762 -0.099 0.000 1.743 85 H HN -0.135 nan 8.280 nan 0.000 0.547 86 V N 3.512 122.805 119.914 -1.036 0.000 2.760 86 V HA 0.168 4.288 4.120 0.000 0.000 0.309 86 V C -0.580 175.019 176.094 -0.826 0.000 1.077 86 V CA -0.929 60.876 62.300 -0.826 0.000 0.910 86 V CB 2.046 33.307 31.823 -0.935 0.000 1.008 86 V HN 0.757 nan 8.190 nan 0.000 0.424 87 D N 2.161 122.269 120.400 -0.487 0.000 2.277 87 D HA 0.611 5.251 4.640 0.000 0.000 0.250 87 D C -0.961 175.002 176.300 -0.563 0.000 1.032 87 D CA 0.029 53.904 54.000 -0.207 0.000 0.947 87 D CB 1.788 42.651 40.800 0.104 0.000 1.159 87 D HN 0.396 nan 8.370 nan 0.000 0.460 88 F N 1.403 121.338 119.950 -0.024 0.000 2.959 88 F HA 0.210 4.737 4.527 0.000 0.000 0.379 88 F C -0.408 175.269 175.800 -0.205 0.000 1.215 88 F CA -0.960 56.997 58.000 -0.071 0.000 1.190 88 F CB 0.760 39.727 39.000 -0.054 0.000 1.574 88 F HN 0.159 nan 8.300 nan 0.000 0.575 89 F N 3.888 123.699 119.950 -0.231 0.000 2.471 89 F HA 0.493 5.020 4.527 0.000 0.000 0.365 89 F C -0.093 175.638 175.800 -0.114 0.000 1.095 89 F CA -0.513 57.286 58.000 -0.335 0.000 1.174 89 F CB 0.453 39.292 39.000 -0.267 0.000 1.105 89 F HN -0.026 nan 8.300 nan 0.000 0.535 90 V N 7.438 126.947 119.914 -0.675 0.000 2.607 90 V HA 0.221 4.341 4.120 0.000 0.000 0.289 90 V C 0.500 176.139 176.094 -0.758 0.000 1.053 90 V CA -0.680 61.313 62.300 -0.510 0.000 0.996 90 V CB 1.269 32.918 31.823 -0.290 0.000 0.995 90 V HN 0.668 nan 8.190 nan 0.000 0.476 91 L N 2.544 123.533 121.223 -0.389 0.000 2.376 91 L HA 0.645 4.985 4.340 0.000 0.000 0.267 91 L C 0.623 177.402 176.870 -0.151 0.000 1.035 91 L CA -0.192 54.486 54.840 -0.269 0.000 0.800 91 L CB 1.820 43.816 42.059 -0.105 0.000 1.290 91 L HN 0.816 nan 8.230 nan 0.000 0.462 92 S N -0.724 114.930 115.700 -0.076 0.000 3.865 92 S HA 0.121 4.591 4.470 0.000 0.000 0.182 92 S C -0.271 174.326 174.600 -0.006 0.000 1.141 92 S CA 0.080 58.262 58.200 -0.031 0.000 1.257 92 S CB 0.292 63.489 63.200 -0.006 0.000 1.779 92 S HN 0.863 nan 8.310 nan 0.000 0.816 93 D N 1.108 121.516 120.400 0.012 0.000 2.520 93 D HA 0.095 4.735 4.640 0.000 0.000 0.223 93 D C 0.037 176.354 176.300 0.029 0.000 1.186 93 D CA -0.172 53.838 54.000 0.018 0.000 0.821 93 D CB -0.144 40.666 40.800 0.017 0.000 1.072 93 D HN 0.384 nan 8.370 nan 0.000 0.518 94 E N 2.084 122.307 120.200 0.039 0.000 2.283 94 E HA 0.238 4.588 4.350 0.000 0.000 0.278 94 E C -2.296 174.339 176.600 0.059 0.000 1.027 94 E CA -2.232 54.199 56.400 0.051 0.000 0.843 94 E CB 0.554 30.294 29.700 0.066 0.000 1.062 94 E HN -0.001 nan 8.360 nan 0.000 0.401 95 P HA -0.046 nan 4.420 nan 0.000 0.261 95 P C -0.347 177.000 177.300 0.078 0.000 1.183 95 P CA 0.022 63.155 63.100 0.055 0.000 0.761 95 P CB 0.855 32.579 31.700 0.040 0.000 0.785 96 V N 3.469 123.439 119.914 0.094 0.000 2.769 96 V HA 0.312 4.432 4.120 0.000 0.000 0.312 96 V C -0.160 175.993 176.094 0.099 0.000 1.061 96 V CA -0.818 61.562 62.300 0.133 0.000 0.931 96 V CB 2.203 34.165 31.823 0.232 0.000 1.010 96 V HN 0.394 nan 8.190 nan 0.000 0.433 97 E N 5.638 125.886 120.200 0.080 0.000 2.318 97 E HA 0.793 5.143 4.350 0.000 0.000 0.265 97 E C -0.257 176.400 176.600 0.094 0.000 1.069 97 E CA -0.094 56.342 56.400 0.059 0.000 0.893 97 E CB 1.365 31.082 29.700 0.029 0.000 1.076 97 E HN 0.795 nan 8.360 nan 0.000 0.414 98 M N -1.378 118.285 119.600 0.105 0.000 3.043 98 M HA 0.339 4.819 4.480 0.000 0.000 0.264 98 M C -1.714 174.715 176.300 0.216 0.000 0.969 98 M CA -0.883 54.531 55.300 0.191 0.000 0.785 98 M CB 0.985 33.685 32.600 0.166 0.000 1.634 98 M HN 0.377 nan 8.290 nan 0.000 0.560 99 Y N 1.669 122.015 120.300 0.076 0.000 2.436 99 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 99 Y C 0.340 176.369 175.900 0.215 0.000 1.008 99 Y CA -0.874 57.305 58.100 0.132 0.000 1.241 99 Y CB 1.158 39.699 38.460 0.136 0.000 1.153 99 Y HN 0.516 nan 8.280 nan 0.000 0.521 100 V N 3.219 123.255 119.914 0.203 0.000 2.472 100 V HA 0.572 4.692 4.120 0.000 0.000 0.290 100 V C -2.738 173.342 176.094 -0.024 0.000 1.037 100 V CA -3.283 59.078 62.300 0.101 0.000 0.908 100 V CB 1.286 33.127 31.823 0.031 0.000 0.985 100 V HN 0.453 nan 8.190 nan 0.000 0.454 101 P HA 0.362 nan 4.420 nan 0.000 0.269 101 P C -0.866 176.357 177.300 -0.128 0.000 1.215 101 P CA 0.014 62.912 63.100 -0.337 0.000 0.780 101 P CB 0.416 31.904 31.700 -0.355 0.000 0.898 102 L N 2.495 123.614 121.223 -0.172 0.000 2.406 102 L HA 0.429 4.769 4.340 0.000 0.000 0.272 102 L C 0.415 177.037 176.870 -0.412 0.000 0.980 102 L CA -0.529 54.143 54.840 -0.280 0.000 0.831 102 L CB 1.959 43.767 42.059 -0.418 0.000 1.253 102 L HN 0.186 nan 8.230 nan 0.000 0.406 103 R N 3.411 123.711 120.500 -0.334 0.000 2.230 103 R HA 0.310 4.650 4.340 0.000 0.000 0.337 103 R C -1.042 175.080 176.300 -0.297 0.000 1.063 103 R CA -0.529 55.364 56.100 -0.345 0.000 0.935 103 R CB 0.541 30.524 30.300 -0.528 0.000 1.121 103 R HN 0.340 nan 8.270 nan 0.000 0.486 104 F N 2.696 122.610 119.950 -0.061 0.000 2.556 104 F HA 0.055 4.582 4.527 0.000 0.000 0.344 104 F C 0.745 176.520 175.800 -0.041 0.000 1.255 104 F CA -0.146 57.834 58.000 -0.035 0.000 1.091 104 F CB 0.347 39.329 39.000 -0.030 0.000 1.325 104 F HN 0.107 nan 8.300 nan 0.000 0.627 105 V N 3.409 123.369 119.914 0.077 0.000 2.459 105 V HA 0.970 5.090 4.120 0.000 0.000 0.295 105 V C -0.027 176.099 176.094 0.053 0.000 1.029 105 V CA 0.225 62.552 62.300 0.045 0.000 0.874 105 V CB 1.005 32.835 31.823 0.011 0.000 0.985 105 V HN 0.868 nan 8.190 nan 0.000 0.438 106 G N 3.762 112.587 108.800 0.042 0.000 2.361 106 G HA2 0.265 4.225 3.960 0.000 0.000 0.331 106 G HA3 0.265 4.225 3.960 0.000 0.000 0.331 106 G C -0.451 174.466 174.900 0.028 0.000 1.324 106 G CA -0.179 44.943 45.100 0.035 0.000 0.984 106 G HN 1.582 nan 8.290 nan 0.000 0.586 107 T N 0.154 114.721 114.554 0.021 0.000 3.042 107 T HA 0.672 5.022 4.350 0.000 0.000 0.356 107 T C -2.456 172.251 174.700 0.012 0.000 1.233 107 T CA -1.490 60.618 62.100 0.013 0.000 1.038 107 T CB 1.330 70.204 68.868 0.009 0.000 1.089 107 T HN 0.404 nan 8.240 nan 0.000 0.531 108 P HA 0.238 nan 4.420 nan 0.000 0.267 108 P C 0.959 178.260 177.300 0.001 0.000 1.200 108 P CA -0.303 62.800 63.100 0.006 0.000 0.772 108 P CB 0.445 32.143 31.700 -0.004 0.000 0.855 109 A N 3.209 126.030 122.820 0.002 0.000 2.125 109 A HA -0.048 4.272 4.320 0.000 0.000 0.219 109 A C 2.228 179.810 177.584 -0.003 0.000 1.156 109 A CA 1.851 53.888 52.037 0.001 0.000 0.671 109 A CB -1.444 17.558 19.000 0.003 0.000 0.794 109 A HN 0.649 nan 8.150 nan 0.000 0.459 110 G N -0.190 108.606 108.800 -0.007 0.000 2.404 110 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 110 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 110 G C 1.495 176.389 174.900 -0.011 0.000 1.174 110 G CA 1.189 46.283 45.100 -0.011 0.000 0.780 110 G HN 0.298 nan 8.290 nan 0.000 0.537 111 V N 0.994 120.902 119.914 -0.011 0.000 2.278 111 V HA -0.299 3.821 4.120 0.000 0.000 0.251 111 V C 2.934 179.023 176.094 -0.007 0.000 1.062 111 V CA 2.364 64.658 62.300 -0.010 0.000 1.038 111 V CB -0.590 31.228 31.823 -0.009 0.000 0.646 111 V HN 0.338 nan 8.190 nan 0.000 0.447 112 R N 0.251 120.748 120.500 -0.005 0.000 2.083 112 R HA -0.103 4.237 4.340 0.000 0.000 0.237 112 R C 2.023 178.321 176.300 -0.003 0.000 1.137 112 R CA 1.617 57.716 56.100 -0.003 0.000 0.951 112 R CB -0.524 29.776 30.300 -0.001 0.000 0.851 112 R HN 0.532 nan 8.270 nan 0.000 0.434 113 A N 0.387 123.204 122.820 -0.004 0.000 2.327 113 A HA 0.275 4.596 4.320 0.000 0.000 0.228 113 A C 0.740 178.320 177.584 -0.006 0.000 1.275 113 A CA 0.452 52.486 52.037 -0.004 0.000 0.875 113 A CB -0.181 18.817 19.000 -0.004 0.000 0.925 113 A HN 0.445 nan 8.150 nan 0.000 0.493 114 G N -0.827 107.969 108.800 -0.007 0.000 2.385 114 G HA2 0.091 4.051 3.960 0.000 0.000 0.294 114 G HA3 0.091 4.051 3.960 0.000 0.000 0.294 114 G C 0.487 175.380 174.900 -0.011 0.000 1.070 114 G CA 0.359 45.453 45.100 -0.009 0.000 1.172 114 G HN 1.246 nan 8.290 nan 0.000 0.516 115 G N -1.707 107.085 108.800 -0.014 0.000 2.795 115 G HA2 0.835 4.795 3.960 0.000 0.000 0.267 115 G HA3 0.835 4.795 3.960 0.000 0.000 0.267 115 G C -0.467 174.420 174.900 -0.023 0.000 1.362 115 G CA -0.217 44.872 45.100 -0.017 0.000 1.048 115 G HN 1.070 nan 8.290 nan 0.000 0.547 116 V N 0.405 120.301 119.914 -0.029 0.000 2.487 116 V HA 0.286 4.406 4.120 0.000 0.000 0.298 116 V C -0.406 175.656 176.094 -0.053 0.000 1.028 116 V CA -0.685 61.592 62.300 -0.037 0.000 0.860 116 V CB 1.581 33.383 31.823 -0.035 0.000 0.991 116 V HN 0.621 nan 8.190 nan 0.000 0.427 117 L N 5.593 126.780 121.223 -0.061 0.000 2.623 117 L HA 0.256 4.596 4.340 0.000 0.000 0.281 117 L C 0.240 177.036 176.870 -0.122 0.000 1.150 117 L CA 0.951 55.737 54.840 -0.089 0.000 0.965 117 L CB -0.295 41.714 42.059 -0.083 0.000 1.303 117 L HN 0.631 nan 8.230 nan 0.000 0.467 118 Q N 4.791 124.509 119.800 -0.137 0.000 2.230 118 Q HA 0.441 4.781 4.340 0.000 0.000 0.253 118 Q C -0.649 175.193 176.000 -0.263 0.000 0.919 118 Q CA -0.265 55.445 55.803 -0.155 0.000 0.908 118 Q CB 2.052 30.726 28.738 -0.106 0.000 1.245 118 Q HN 0.802 nan 8.270 nan 0.000 0.437 119 E N 1.657 121.692 120.200 -0.275 0.000 2.390 119 E HA 0.410 4.760 4.350 0.000 0.000 0.277 119 E C -0.423 176.075 176.600 -0.170 0.000 0.939 119 E CA -0.678 55.478 56.400 -0.406 0.000 0.769 119 E CB 1.170 30.462 29.700 -0.679 0.000 1.251 119 E HN 0.283 nan 8.360 nan 0.000 0.450 120 I N 0.041 120.580 120.570 -0.051 0.000 3.623 120 I HA 0.093 4.263 4.170 0.000 0.000 0.253 120 I C 0.212 176.349 176.117 0.034 0.000 1.144 120 I CA 0.306 61.625 61.300 0.032 0.000 1.461 120 I CB -0.773 37.314 38.000 0.145 0.000 1.575 120 I HN 0.582 nan 8.210 nan 0.000 0.445 121 H N 2.194 121.355 119.070 0.152 0.000 2.680 121 H HA 0.376 4.932 4.556 0.000 0.000 0.260 121 H C 0.628 176.112 175.328 0.259 0.000 1.328 121 H CA -0.096 56.054 56.048 0.171 0.000 1.269 121 H CB 0.444 30.273 29.762 0.111 0.000 1.446 121 H HN -0.014 nan 8.280 nan 0.000 0.527 122 R N 1.415 122.093 120.500 0.296 0.000 2.339 122 R HA 0.022 4.362 4.340 0.000 0.000 0.199 122 R C -0.546 175.853 176.300 0.164 0.000 1.018 122 R CA 0.533 56.813 56.100 0.299 0.000 1.036 122 R CB -0.066 30.366 30.300 0.220 0.000 0.899 122 R HN 0.617 nan 8.270 nan 0.000 0.473 123 D N -0.166 120.358 120.400 0.207 0.000 2.400 123 D HA 0.084 4.724 4.640 0.000 0.000 0.197 123 D C -0.377 176.026 176.300 0.172 0.000 1.295 123 D CA -0.543 53.574 54.000 0.195 0.000 0.878 123 D CB -0.188 40.846 40.800 0.390 0.000 1.659 123 D HN 0.050 nan 8.370 nan 0.000 0.546 124 I N -1.294 119.301 120.570 0.042 0.000 2.499 124 I HA 0.515 4.685 4.170 0.000 0.000 0.296 124 I C -0.191 175.784 176.117 -0.236 0.000 0.992 124 I CA -1.239 60.014 61.300 -0.079 0.000 1.297 124 I CB 1.605 39.559 38.000 -0.078 0.000 1.410 124 I HN 0.382 nan 8.210 nan 0.000 0.507 125 L N 7.009 127.984 121.223 -0.414 0.000 2.313 125 L HA 0.524 4.864 4.340 0.000 0.000 0.282 125 L C -0.426 176.343 176.870 -0.168 0.000 1.092 125 L CA -0.440 54.153 54.840 -0.411 0.000 0.831 125 L CB 0.946 42.697 42.059 -0.512 0.000 1.159 125 L HN 0.689 nan 8.230 nan 0.000 0.442 126 V N 1.589 121.452 119.914 -0.086 0.000 2.925 126 V HA 0.540 4.660 4.120 0.000 0.000 0.311 126 V C -0.648 175.441 176.094 -0.009 0.000 1.104 126 V CA -1.257 61.016 62.300 -0.044 0.000 0.954 126 V CB 1.795 33.597 31.823 -0.036 0.000 1.022 126 V HN 0.677 nan 8.190 nan 0.000 0.427 127 K N 2.090 122.486 120.400 -0.005 0.000 2.298 127 K HA 0.774 5.094 4.320 0.000 0.000 0.280 127 K C -0.932 175.678 176.600 0.016 0.000 1.032 127 K CA -0.003 56.291 56.287 0.012 0.000 0.958 127 K CB 1.204 33.709 32.500 0.008 0.000 0.978 127 K HN 1.122 nan 8.250 nan 0.000 0.472 128 V N 2.514 122.446 119.914 0.030 0.000 3.108 128 V HA 0.288 4.408 4.120 0.000 0.000 0.287 128 V C -1.059 175.057 176.094 0.037 0.000 1.436 128 V CA -0.679 61.637 62.300 0.027 0.000 1.001 128 V CB 2.133 33.970 31.823 0.023 0.000 1.141 128 V HN 0.934 nan 8.190 nan 0.000 0.443 129 S N 4.885 120.601 115.700 0.028 0.000 2.568 129 S HA 0.328 4.798 4.470 0.000 0.000 0.282 129 S C -1.612 173.008 174.600 0.033 0.000 1.338 129 S CA -0.096 58.122 58.200 0.030 0.000 1.045 129 S CB 1.336 64.548 63.200 0.019 0.000 0.873 129 S HN 0.717 nan 8.310 nan 0.000 0.516 130 P HA -0.033 nan 4.420 nan 0.000 0.219 130 P C 1.116 178.429 177.300 0.023 0.000 1.146 130 P CA 0.924 64.043 63.100 0.032 0.000 0.808 130 P CB 0.147 31.859 31.700 0.020 0.000 0.779 131 R N -0.971 119.538 120.500 0.015 0.000 2.075 131 R HA 0.015 4.355 4.340 0.000 0.000 0.232 131 R C 0.624 176.928 176.300 0.007 0.000 1.126 131 R CA 0.723 56.827 56.100 0.007 0.000 0.963 131 R CB -1.232 29.069 30.300 0.002 0.000 0.858 131 R HN 0.178 nan 8.270 nan 0.000 0.435 132 N N 1.336 120.041 118.700 0.009 0.000 2.416 132 N HA 0.048 4.788 4.740 0.000 0.000 0.265 132 N C -0.478 175.041 175.510 0.016 0.000 1.195 132 N CA 0.438 53.490 53.050 0.004 0.000 0.943 132 N CB 0.493 38.981 38.487 0.001 0.000 1.115 132 N HN 0.179 nan 8.380 nan 0.000 0.481 133 I N 2.725 123.304 120.570 0.015 0.000 2.976 133 I HA 0.187 4.357 4.170 0.000 0.000 0.328 133 I C -1.963 174.172 176.117 0.030 0.000 1.396 133 I CA -1.509 59.816 61.300 0.042 0.000 0.869 133 I CB 0.536 38.573 38.000 0.062 0.000 2.156 133 I HN 0.097 nan 8.210 nan 0.000 0.595 134 P HA 0.047 nan 4.420 nan 0.000 0.260 134 P C 0.524 177.807 177.300 -0.029 0.000 1.207 134 P CA 0.346 63.409 63.100 -0.062 0.000 0.780 134 P CB 0.869 32.522 31.700 -0.078 0.000 0.789 135 E N 2.069 122.250 120.200 -0.032 0.000 2.171 135 E HA -0.137 4.213 4.350 0.000 0.000 0.197 135 E C 0.475 177.202 176.600 0.212 0.000 0.997 135 E CA 1.358 57.846 56.400 0.147 0.000 0.810 135 E CB -0.230 29.567 29.700 0.161 0.000 0.738 135 E HN 0.659 nan 8.360 nan 0.000 0.467 136 F N -2.852 117.087 119.950 -0.018 0.000 2.978 136 F HA 0.456 4.983 4.527 0.000 0.000 0.324 136 F C -1.755 173.999 175.800 -0.076 0.000 1.157 136 F CA -1.413 56.542 58.000 -0.074 0.000 0.879 136 F CB 0.727 39.675 39.000 -0.087 0.000 1.364 136 F HN -0.374 nan 8.300 nan 0.000 0.465 137 I N 1.397 122.064 120.570 0.162 0.000 2.406 137 I HA 0.295 4.465 4.170 0.000 0.000 0.290 137 I C -0.498 175.691 176.117 0.120 0.000 0.999 137 I CA -0.577 60.747 61.300 0.039 0.000 1.124 137 I CB 1.807 39.788 38.000 -0.032 0.000 1.289 137 I HN 0.535 nan 8.210 nan 0.000 0.441 138 E N 4.754 125.012 120.200 0.096 0.000 2.406 138 E HA 0.133 4.483 4.350 0.000 0.000 0.258 138 E C -0.838 175.761 176.600 -0.002 0.000 1.043 138 E CA -0.021 56.434 56.400 0.093 0.000 0.929 138 E CB 0.674 30.416 29.700 0.070 0.000 0.969 138 E HN 0.273 nan 8.360 nan 0.000 0.462 139 V N 4.457 124.339 119.914 -0.054 0.000 2.364 139 V HA -0.010 4.110 4.120 0.000 0.000 0.272 139 V C 0.395 176.492 176.094 0.005 0.000 1.036 139 V CA -0.566 61.685 62.300 -0.082 0.000 0.880 139 V CB 1.071 32.733 31.823 -0.267 0.000 0.991 139 V HN 0.651 nan 8.190 nan 0.000 0.460 140 D N 3.334 123.747 120.400 0.020 0.000 2.395 140 D HA -0.057 4.583 4.640 0.000 0.000 0.250 140 D C 0.600 176.930 176.300 0.051 0.000 1.203 140 D CA -0.169 53.851 54.000 0.034 0.000 0.872 140 D CB 0.118 40.932 40.800 0.024 0.000 0.941 140 D HN 0.294 nan 8.370 nan 0.000 0.504 141 V N 0.338 120.303 119.914 0.085 0.000 2.416 141 V HA 0.091 4.211 4.120 0.000 0.000 0.267 141 V C 0.263 176.396 176.094 0.065 0.000 1.007 141 V CA 0.822 63.181 62.300 0.098 0.000 1.102 141 V CB -0.016 31.914 31.823 0.179 0.000 1.035 141 V HN 0.374 nan 8.190 nan 0.000 0.473 142 S N 4.207 119.933 115.700 0.043 0.000 4.074 142 S HA 0.233 4.703 4.470 0.000 0.000 0.220 142 S C 1.388 176.001 174.600 0.021 0.000 1.164 142 S CA 0.331 58.549 58.200 0.030 0.000 1.020 142 S CB 0.120 63.336 63.200 0.027 0.000 1.299 142 S HN 0.839 nan 8.310 nan 0.000 0.509 143 G N 2.407 111.219 108.800 0.021 0.000 3.340 143 G HA2 0.318 4.278 3.960 0.000 0.000 0.240 143 G HA3 0.318 4.278 3.960 0.000 0.000 0.240 143 G C -0.172 174.738 174.900 0.016 0.000 1.327 143 G CA 0.144 45.254 45.100 0.017 0.000 1.170 143 G HN 0.219 nan 8.290 nan 0.000 0.520 144 L N 1.194 122.425 121.223 0.014 0.000 2.264 144 L HA 0.422 4.762 4.340 0.000 0.000 0.287 144 L C 0.086 176.957 176.870 0.002 0.000 1.039 144 L CA -0.653 54.192 54.840 0.008 0.000 0.829 144 L CB 0.898 42.961 42.059 0.007 0.000 1.211 144 L HN 0.147 nan 8.230 nan 0.000 0.427 145 E N 3.288 123.489 120.200 0.002 0.000 2.312 145 E HA 0.325 4.675 4.350 0.000 0.000 0.259 145 E C 0.041 176.638 176.600 -0.005 0.000 1.122 145 E CA -0.628 55.772 56.400 -0.000 0.000 0.922 145 E CB 0.995 30.697 29.700 0.003 0.000 1.109 145 E HN 0.424 nan 8.360 nan 0.000 0.442 146 I N 0.236 120.802 120.570 -0.007 0.000 2.742 146 I HA 0.286 4.456 4.170 0.000 0.000 0.287 146 I C 0.955 177.068 176.117 -0.006 0.000 1.186 146 I CA 0.755 62.049 61.300 -0.009 0.000 1.417 146 I CB -0.387 37.608 38.000 -0.009 0.000 1.377 146 I HN 0.667 nan 8.210 nan 0.000 0.556 147 G N 3.647 112.442 108.800 -0.008 0.000 2.213 147 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 147 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 147 G C -0.214 174.687 174.900 0.002 0.000 0.991 147 G CA 0.111 45.209 45.100 -0.002 0.000 0.629 147 G HN 0.727 nan 8.290 nan 0.000 0.517 148 D N 0.568 120.967 120.400 -0.002 0.000 2.348 148 D HA 0.715 5.355 4.640 0.000 0.000 0.249 148 D C 0.149 176.435 176.300 -0.024 0.000 1.110 148 D CA 0.254 54.255 54.000 0.003 0.000 0.967 148 D CB 1.453 42.257 40.800 0.008 0.000 1.139 148 D HN 0.153 nan 8.370 nan 0.000 0.466 149 S N 0.115 115.790 115.700 -0.041 0.000 2.548 149 S HA 0.429 4.899 4.470 0.000 0.000 0.276 149 S C -0.994 173.448 174.600 -0.262 0.000 1.129 149 S CA -0.751 57.348 58.200 -0.168 0.000 0.931 149 S CB 1.217 64.273 63.200 -0.240 0.000 1.068 149 S HN 0.371 nan 8.310 nan 0.000 0.480 150 L N 3.527 124.604 121.223 -0.243 0.000 2.289 150 L HA 0.599 4.939 4.340 0.000 0.000 0.285 150 L C -0.909 175.796 176.870 -0.275 0.000 1.049 150 L CA -0.291 54.456 54.840 -0.154 0.000 0.804 150 L CB 0.572 42.624 42.059 -0.012 0.000 1.195 150 L HN 0.768 nan 8.230 nan 0.000 0.428 151 H N 2.553 121.636 119.070 0.022 0.000 2.615 151 H HA 0.452 5.008 4.556 0.000 0.000 0.346 151 H C 0.764 176.084 175.328 -0.014 0.000 1.200 151 H CA -0.041 56.009 56.048 0.003 0.000 1.264 151 H CB 1.633 31.393 29.762 -0.004 0.000 1.699 151 H HN 0.712 nan 8.280 nan 0.000 0.567 152 A N 0.445 123.319 122.820 0.091 0.000 1.972 152 A HA -0.180 4.140 4.320 0.000 0.000 0.219 152 A C 1.997 179.589 177.584 0.014 0.000 1.169 152 A CA 1.808 53.847 52.037 0.003 0.000 0.635 152 A CB -0.998 17.968 19.000 -0.057 0.000 0.810 152 A HN 0.692 nan 8.150 nan 0.000 0.446 153 S N -0.388 115.334 115.700 0.037 0.000 2.603 153 S HA -0.029 4.441 4.470 0.000 0.000 0.229 153 S C 0.087 174.703 174.600 0.027 0.000 0.972 153 S CA 0.797 59.008 58.200 0.017 0.000 0.935 153 S CB -0.155 63.046 63.200 0.000 0.000 0.769 153 S HN 0.483 nan 8.310 nan 0.000 0.536 154 D N 1.325 121.755 120.400 0.050 0.000 2.738 154 D HA 0.387 5.027 4.640 0.000 0.000 0.246 154 D C -0.347 175.968 176.300 0.025 0.000 1.270 154 D CA -0.077 53.950 54.000 0.046 0.000 0.833 154 D CB 0.246 41.092 40.800 0.077 0.000 1.040 154 D HN 0.388 nan 8.370 nan 0.000 0.487 155 L N 0.427 121.655 121.223 0.009 0.000 2.334 155 L HA 0.349 4.689 4.340 0.000 0.000 0.275 155 L C 0.591 177.454 176.870 -0.011 0.000 1.036 155 L CA -0.827 54.009 54.840 -0.007 0.000 0.807 155 L CB 2.022 44.069 42.059 -0.021 0.000 1.231 155 L HN -0.248 nan 8.230 nan 0.000 0.438 156 K N 3.237 123.628 120.400 -0.016 0.000 2.266 156 K HA 0.404 4.724 4.320 0.000 0.000 0.274 156 K C -1.445 175.139 176.600 -0.027 0.000 1.090 156 K CA -0.650 55.627 56.287 -0.018 0.000 0.925 156 K CB 0.484 32.975 32.500 -0.015 0.000 1.225 156 K HN 0.339 nan 8.250 nan 0.000 0.458 157 L N 6.861 128.068 121.223 -0.025 0.000 2.265 157 L HA 0.358 4.698 4.340 0.000 0.000 0.288 157 L C -1.812 175.039 176.870 -0.031 0.000 1.058 157 L CA -1.771 53.052 54.840 -0.030 0.000 0.809 157 L CB 0.722 42.766 42.059 -0.026 0.000 1.179 157 L HN 0.621 nan 8.230 nan 0.000 0.429 158 P HA 0.156 nan 4.420 nan 0.000 0.266 158 P C -2.546 174.735 177.300 -0.032 0.000 1.195 158 P CA -1.047 62.027 63.100 -0.042 0.000 0.768 158 P CB -0.196 31.470 31.700 -0.058 0.000 0.838 159 P HA 0.014 nan 4.420 nan 0.000 0.267 159 P C 1.077 178.366 177.300 -0.019 0.000 1.195 159 P CA 1.192 64.278 63.100 -0.022 0.000 0.773 159 P CB -0.070 31.617 31.700 -0.021 0.000 0.837 160 G N -0.487 108.304 108.800 -0.014 0.000 2.148 160 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 160 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 160 G C -0.104 174.792 174.900 -0.007 0.000 0.981 160 G CA 0.125 45.220 45.100 -0.009 0.000 0.670 160 G HN 0.540 nan 8.290 nan 0.000 0.528 161 V N 0.106 120.013 119.914 -0.011 0.000 2.962 161 V HA 0.793 4.913 4.120 0.000 0.000 0.313 161 V C -0.077 176.009 176.094 -0.014 0.000 1.099 161 V CA -0.369 61.924 62.300 -0.011 0.000 0.971 161 V CB 2.054 33.867 31.823 -0.017 0.000 1.028 161 V HN 0.660 nan 8.190 nan 0.000 0.430 162 E N 3.124 123.316 120.200 -0.014 0.000 2.343 162 E HA 0.652 5.002 4.350 0.000 0.000 0.270 162 E C -0.884 175.702 176.600 -0.024 0.000 0.895 162 E CA -1.106 55.284 56.400 -0.017 0.000 0.767 162 E CB 2.343 32.036 29.700 -0.012 0.000 1.248 162 E HN 0.684 nan 8.360 nan 0.000 0.440 163 L N 0.127 121.332 121.223 -0.029 0.000 2.462 163 L HA 0.576 4.916 4.340 0.000 0.000 0.283 163 L C 0.210 177.054 176.870 -0.042 0.000 1.166 163 L CA -0.720 54.095 54.840 -0.041 0.000 0.964 163 L CB 0.261 42.294 42.059 -0.044 0.000 1.294 163 L HN 0.640 nan 8.230 nan 0.000 0.449 164 A N 4.790 127.583 122.820 -0.045 0.000 3.051 164 A HA 0.498 4.818 4.320 0.000 0.000 0.257 164 A C 0.648 178.199 177.584 -0.056 0.000 1.785 164 A CA 0.317 52.329 52.037 -0.041 0.000 1.420 164 A CB -0.818 18.162 19.000 -0.034 0.000 1.063 164 A HN 0.849 nan 8.150 nan 0.000 0.630 165 V N -2.739 117.142 119.914 -0.055 0.000 3.870 165 V HA 0.744 4.864 4.120 0.000 0.000 0.310 165 V C 0.028 176.096 176.094 -0.044 0.000 1.501 165 V CA -0.055 62.208 62.300 -0.061 0.000 0.934 165 V CB 1.159 32.923 31.823 -0.098 0.000 1.140 165 V HN 0.683 nan 8.190 nan 0.000 0.476 166 S N 1.157 116.829 115.700 -0.047 0.000 2.505 166 S HA 0.532 5.002 4.470 0.000 0.000 0.280 166 S C -2.570 172.008 174.600 -0.036 0.000 1.197 166 S CA -1.294 56.886 58.200 -0.032 0.000 1.138 166 S CB 0.520 63.708 63.200 -0.020 0.000 1.010 166 S HN 0.784 nan 8.310 nan 0.000 0.480 167 P HA 0.072 nan 4.420 nan 0.000 0.208 167 P C -0.006 177.280 177.300 -0.024 0.000 1.341 167 P CA 0.935 64.018 63.100 -0.027 0.000 1.235 167 P CB -0.285 31.400 31.700 -0.024 0.000 1.764 168 E N -0.349 119.842 120.200 -0.015 0.000 2.101 168 E HA -0.016 4.334 4.350 0.000 0.000 0.121 168 E C -0.520 176.106 176.600 0.043 0.000 0.753 168 E CA -0.037 56.356 56.400 -0.012 0.000 1.358 168 E CB -0.903 28.769 29.700 -0.047 0.000 1.965 168 E HN 0.161 nan 8.360 nan 0.000 0.515 169 E N 1.044 121.254 120.200 0.017 0.000 2.229 169 E HA 0.306 4.656 4.350 0.000 0.000 0.283 169 E C -0.285 176.326 176.600 0.017 0.000 1.030 169 E CA 0.069 56.462 56.400 -0.011 0.000 0.836 169 E CB 0.728 30.337 29.700 -0.152 0.000 1.068 169 E HN 0.223 nan 8.360 nan 0.000 0.401 170 T N 2.680 117.285 114.554 0.085 0.000 2.946 170 T HA -0.002 4.348 4.350 0.000 0.000 0.312 170 T C 1.060 175.780 174.700 0.034 0.000 1.066 170 T CA -0.325 61.799 62.100 0.040 0.000 1.138 170 T CB 0.358 69.264 68.868 0.063 0.000 1.014 170 T HN 0.421 nan 8.240 nan 0.000 0.544 171 I N 1.203 121.777 120.570 0.006 0.000 3.565 171 I HA 0.474 4.644 4.170 0.000 0.000 0.287 171 I C 1.242 177.450 176.117 0.152 0.000 1.193 171 I CA 0.330 61.706 61.300 0.126 0.000 1.402 171 I CB -0.763 37.308 38.000 0.118 0.000 1.284 171 I HN 0.966 nan 8.210 nan 0.000 0.454 172 A N 0.089 122.920 122.820 0.018 0.000 2.586 172 A HA 0.885 5.205 4.320 0.000 0.000 0.290 172 A C -1.400 176.126 177.584 -0.096 0.000 1.086 172 A CA 0.214 52.208 52.037 -0.070 0.000 0.665 172 A CB 1.392 20.328 19.000 -0.108 0.000 1.279 172 A HN 0.215 nan 8.150 nan 0.000 0.423 173 A N -1.086 121.669 122.820 -0.107 0.000 2.529 173 A HA 0.805 5.125 4.320 0.000 0.000 0.296 173 A C -1.627 175.912 177.584 -0.076 0.000 1.205 173 A CA -0.075 51.913 52.037 -0.082 0.000 0.671 173 A CB 0.919 19.880 19.000 -0.064 0.000 1.301 173 A HN 1.791 nan 8.150 nan 0.000 0.450 174 V N 1.485 121.367 119.914 -0.053 0.000 2.658 174 V HA 0.397 4.517 4.120 0.000 0.000 0.259 174 V C 0.032 176.106 176.094 -0.033 0.000 0.933 174 V CA -0.258 62.015 62.300 -0.045 0.000 0.871 174 V CB 0.313 32.116 31.823 -0.035 0.000 1.062 174 V HN 1.239 nan 8.190 nan 0.000 0.479 175 V N 2.182 122.075 119.914 -0.035 0.000 3.264 175 V HA 0.666 4.786 4.120 0.000 0.000 0.304 175 V C -2.194 173.887 176.094 -0.022 0.000 1.086 175 V CA -1.722 60.563 62.300 -0.025 0.000 1.090 175 V CB 0.747 32.554 31.823 -0.025 0.000 1.112 175 V HN 0.544 nan 8.190 nan 0.000 0.472 176 P HA 0.424 nan 4.420 nan 0.000 0.278 176 P C -2.416 174.876 177.300 -0.014 0.000 1.258 176 P CA -1.450 61.642 63.100 -0.014 0.000 0.811 176 P CB -0.119 31.576 31.700 -0.010 0.000 1.063 177 P HA 0.030 nan 4.420 nan 0.000 0.310 177 P C 0.103 177.397 177.300 -0.010 0.000 1.309 177 P CA 0.435 63.527 63.100 -0.012 0.000 0.753 177 P CB 0.549 32.243 31.700 -0.011 0.000 1.491 178 E N -3.432 116.763 120.200 -0.009 0.000 2.560 178 E HA 0.029 4.379 4.350 0.000 0.000 0.190 178 E C 0.751 177.348 176.600 -0.006 0.000 0.956 178 E CA -0.298 56.097 56.400 -0.008 0.000 1.515 178 E CB -0.762 28.933 29.700 -0.008 0.000 1.930 178 E HN 0.119 nan 8.360 nan 0.000 0.939 179 D N 2.353 122.749 120.400 -0.006 0.000 1.373 179 D HA -0.163 4.477 4.640 0.000 0.000 0.334 179 D C 2.069 178.366 176.300 -0.004 0.000 1.342 179 D CA 2.521 56.517 54.000 -0.005 0.000 1.103 179 D CB -0.129 40.668 40.800 -0.005 0.000 2.095 179 D HN 0.021 nan 8.370 nan 0.000 0.673 180 V N -0.236 119.676 119.914 -0.004 0.000 2.225 180 V HA -0.282 3.838 4.120 0.000 0.000 0.252 180 V C 2.287 178.379 176.094 -0.003 0.000 1.055 180 V CA 2.533 64.831 62.300 -0.003 0.000 1.032 180 V CB -1.200 30.621 31.823 -0.003 0.000 0.655 180 V HN 0.349 nan 8.190 nan 0.000 0.458 181 E N 0.613 120.811 120.200 -0.003 0.000 2.086 181 E HA -0.277 4.073 4.350 0.000 0.000 0.205 181 E C 2.210 178.808 176.600 -0.003 0.000 1.027 181 E CA 2.400 58.799 56.400 -0.003 0.000 0.830 181 E CB -0.426 29.272 29.700 -0.003 0.000 0.751 181 E HN 0.754 nan 8.360 nan 0.000 0.456 182 K N 0.467 120.865 120.400 -0.003 0.000 1.969 182 K HA -0.129 4.191 4.320 0.000 0.000 0.216 182 K C 2.528 179.127 176.600 -0.003 0.000 1.048 182 K CA 1.112 57.397 56.287 -0.003 0.000 0.948 182 K CB -0.512 31.986 32.500 -0.004 0.000 0.726 182 K HN 0.044 nan 8.250 nan 0.000 0.442 183 L N 0.763 121.984 121.223 -0.003 0.000 1.965 183 L HA -0.323 4.017 4.340 0.000 0.000 0.226 183 L C 2.671 179.540 176.870 -0.002 0.000 1.083 183 L CA 1.676 56.514 54.840 -0.003 0.000 0.790 183 L CB -0.749 41.308 42.059 -0.003 0.000 0.898 183 L HN 0.355 nan 8.230 nan 0.000 0.439 184 A N -0.506 122.313 122.820 -0.002 0.000 1.948 184 A HA -0.303 4.017 4.320 0.000 0.000 0.220 184 A C 2.131 179.714 177.584 -0.001 0.000 1.177 184 A CA 2.302 54.338 52.037 -0.002 0.000 0.636 184 A CB -0.566 18.433 19.000 -0.002 0.000 0.815 184 A HN 0.538 nan 8.150 nan 0.000 0.449 185 E N -0.082 120.117 120.200 -0.002 0.000 2.230 185 E HA -0.067 4.283 4.350 0.000 0.000 0.192 185 E C 1.793 178.392 176.600 -0.001 0.000 0.987 185 E CA 1.331 57.730 56.400 -0.001 0.000 0.841 185 E CB -0.228 29.471 29.700 -0.001 0.000 0.783 185 E HN 0.706 nan 8.360 nan 0.000 0.481 186 E N 0.024 120.223 120.200 -0.001 0.000 2.046 186 E HA -0.091 4.259 4.350 0.000 0.000 0.190 186 E C 2.042 178.642 176.600 -0.001 0.000 0.982 186 E CA 0.928 57.327 56.400 -0.001 0.000 0.800 186 E CB -0.216 29.483 29.700 -0.002 0.000 0.756 186 E HN 0.366 nan 8.360 nan 0.000 0.449 187 A N 1.181 124.000 122.820 -0.001 0.000 1.978 187 A HA -0.155 4.165 4.320 0.000 0.000 0.220 187 A C 2.238 179.821 177.584 -0.001 0.000 1.170 187 A CA 1.843 53.879 52.037 -0.001 0.000 0.636 187 A CB -0.432 18.567 19.000 -0.001 0.000 0.810 187 A HN 0.294 nan 8.150 nan 0.000 0.448 188 A N -1.568 121.252 122.820 -0.001 0.000 2.095 188 A HA 0.575 4.895 4.320 0.000 0.000 0.212 188 A C 1.668 179.251 177.584 -0.001 0.000 1.162 188 A CA 1.016 53.053 52.037 -0.001 0.000 0.753 188 A CB -0.162 18.838 19.000 -0.001 0.000 0.840 188 A HN 1.075 nan 8.150 nan 0.000 0.468 189 A N -0.090 122.730 122.820 -0.001 0.000 2.713 189 A HA 0.545 4.865 4.320 0.000 0.000 0.296 189 A C 0.105 177.689 177.584 -0.000 0.000 1.255 189 A CA -0.283 51.754 52.037 -0.000 0.000 0.955 189 A CB 0.050 19.050 19.000 -0.000 0.000 1.149 189 A HN 0.433 nan 8.150 nan 0.000 0.538 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440