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 3lhy_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AAIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.868 176.094 -0.377 0.000 1.182 8 V CA 0.000 62.100 62.300 -0.332 0.000 1.235 8 V CB 0.000 31.584 31.823 -0.398 0.000 1.184 9 M N 0.456 119.733 119.600 -0.539 0.000 2.250 9 M HA 0.475 5.001 4.480 0.076 0.000 0.337 9 M C -0.107 176.044 176.300 -0.248 0.000 1.161 9 M CA 0.632 55.738 55.300 -0.325 0.000 1.088 9 M CB -0.127 32.330 32.600 -0.239 0.000 1.639 9 M HN 0.893 nan 8.290 nan 0.000 0.447 10 D N 3.378 123.723 120.400 -0.092 0.000 2.468 10 D HA 0.319 5.005 4.640 0.076 0.000 0.218 10 D C -1.042 175.282 176.300 0.040 0.000 1.155 10 D CA -0.351 53.641 54.000 -0.014 0.000 0.924 10 D CB 0.488 41.285 40.800 -0.006 0.000 1.029 10 D HN 0.497 nan 8.370 nan 0.000 0.515 11 V N 5.810 125.788 119.914 0.106 0.000 2.405 11 V HA 0.072 4.238 4.120 0.076 0.000 0.264 11 V C 0.903 177.062 176.094 0.108 0.000 1.048 11 V CA -0.491 61.892 62.300 0.138 0.000 0.966 11 V CB 0.619 32.589 31.823 0.243 0.000 1.015 11 V HN 0.647 nan 8.190 nan 0.000 0.477 12 M N 6.111 125.759 119.600 0.081 0.000 2.284 12 M HA 0.079 4.605 4.480 0.076 0.000 0.351 12 M C 0.979 177.327 176.300 0.080 0.000 1.443 12 M CA 0.639 55.982 55.300 0.070 0.000 1.031 12 M CB -0.287 32.347 32.600 0.058 0.000 1.893 12 M HN 0.826 nan 8.290 nan 0.000 0.456 13 N N 3.508 122.253 118.700 0.075 0.000 2.753 13 N HA -0.232 4.553 4.740 0.076 0.000 0.251 13 N C -0.604 174.944 175.510 0.064 0.000 1.097 13 N CA 1.449 54.542 53.050 0.072 0.000 0.786 13 N CB -1.089 37.453 38.487 0.091 0.000 1.137 13 N HN 0.904 nan 8.380 nan 0.000 0.566 14 R N -2.281 118.266 120.500 0.078 0.000 3.516 14 R HA -0.213 4.173 4.340 0.076 0.000 0.271 14 R C -0.405 175.929 176.300 0.057 0.000 1.098 14 R CA 0.937 57.084 56.100 0.078 0.000 0.732 14 R CB -1.626 28.706 30.300 0.054 0.000 1.152 14 R HN 0.307 nan 8.270 nan 0.000 0.455 15 L N 0.714 121.975 121.223 0.063 0.000 2.406 15 L HA 0.543 4.929 4.340 0.076 0.000 0.272 15 L C -0.598 176.304 176.870 0.053 0.000 0.980 15 L CA -0.651 54.217 54.840 0.046 0.000 0.831 15 L CB 1.646 43.727 42.059 0.038 0.000 1.253 15 L HN 0.110 nan 8.230 nan 0.000 0.406 16 I N 5.428 126.023 120.570 0.040 0.000 2.378 16 I HA 0.310 4.525 4.170 0.076 0.000 0.291 16 I C -0.701 175.434 176.117 0.030 0.000 0.992 16 I CA -0.910 60.411 61.300 0.035 0.000 1.154 16 I CB 1.839 39.850 38.000 0.018 0.000 1.315 16 I HN 0.481 nan 8.210 nan 0.000 0.448 17 L N 7.194 128.440 121.223 0.040 0.000 2.313 17 L HA 0.482 4.867 4.340 0.076 0.000 0.282 17 L C 0.323 177.230 176.870 0.062 0.000 1.092 17 L CA 0.132 55.008 54.840 0.060 0.000 0.831 17 L CB 0.910 43.010 42.059 0.068 0.000 1.159 17 L HN 0.686 nan 8.230 nan 0.000 0.442 18 A N 6.328 129.205 122.820 0.094 0.000 2.506 18 A HA 0.417 4.783 4.320 0.076 0.000 0.320 18 A C 0.056 177.734 177.584 0.157 0.000 1.424 18 A CA -0.521 51.573 52.037 0.095 0.000 1.044 18 A CB -0.402 18.663 19.000 0.108 0.000 1.140 18 A HN 0.754 nan 8.150 nan 0.000 0.538 19 M N 2.955 122.584 119.600 0.047 0.000 2.725 19 M HA 0.216 4.741 4.480 0.076 0.000 0.322 19 M C -0.617 175.590 176.300 -0.155 0.000 1.393 19 M CA -0.724 54.554 55.300 -0.037 0.000 1.452 19 M CB -0.546 32.069 32.600 0.024 0.000 1.242 19 M HN 0.485 nan 8.290 nan 0.000 0.487 20 D N 3.628 123.844 120.400 -0.307 0.000 2.388 20 D HA 0.164 4.850 4.640 0.076 0.000 0.221 20 D C 0.069 176.140 176.300 -0.382 0.000 1.133 20 D CA 0.162 54.017 54.000 -0.241 0.000 0.831 20 D CB 0.118 40.921 40.800 0.004 0.000 0.962 20 D HN 0.483 nan 8.370 nan 0.000 0.502 21 L N 0.292 121.197 121.223 -0.530 0.000 2.452 21 L HA 0.208 4.594 4.340 0.076 0.000 0.267 21 L C 1.531 178.320 176.870 -0.135 0.000 1.188 21 L CA 0.051 54.688 54.840 -0.338 0.000 0.821 21 L CB 0.804 42.699 42.059 -0.273 0.000 1.102 21 L HN -0.211 nan 8.230 nan 0.000 0.470 22 M N 1.484 121.044 119.600 -0.067 0.000 2.404 22 M HA 0.144 4.670 4.480 0.076 0.000 0.271 22 M C -0.016 176.284 176.300 0.001 0.000 1.128 22 M CA 0.092 55.378 55.300 -0.023 0.000 0.982 22 M CB 0.127 32.721 32.600 -0.011 0.000 1.445 22 M HN 0.459 nan 8.290 nan 0.000 0.495 23 N N 1.252 119.955 118.700 0.006 0.000 2.372 23 N HA 0.226 5.011 4.740 0.076 0.000 0.285 23 N C 0.385 175.925 175.510 0.050 0.000 1.008 23 N CA -0.064 53.001 53.050 0.025 0.000 0.880 23 N CB 1.687 40.187 38.487 0.021 0.000 1.239 23 N HN 0.200 nan 8.380 nan 0.000 0.484 24 R N 3.121 123.659 120.500 0.063 0.000 2.094 24 R HA -0.162 4.223 4.340 0.076 0.000 0.239 24 R C 0.405 176.759 176.300 0.090 0.000 1.137 24 R CA 1.974 58.132 56.100 0.098 0.000 0.943 24 R CB -0.004 30.344 30.300 0.079 0.000 0.850 24 R HN 0.616 nan 8.270 nan 0.000 0.433 25 D N 0.474 120.908 120.400 0.057 0.000 2.097 25 D HA -0.161 4.525 4.640 0.076 0.000 0.195 25 D C 1.520 177.850 176.300 0.050 0.000 0.989 25 D CA 1.337 55.364 54.000 0.046 0.000 0.827 25 D CB -0.382 40.438 40.800 0.032 0.000 0.966 25 D HN 0.349 nan 8.370 nan 0.000 0.456 26 D N 0.778 121.206 120.400 0.047 0.000 2.117 26 D HA -0.059 4.626 4.640 0.076 0.000 0.198 26 D C 2.104 178.437 176.300 0.055 0.000 0.982 26 D CA 1.050 55.076 54.000 0.043 0.000 0.828 26 D CB -0.283 40.535 40.800 0.030 0.000 0.967 26 D HN 0.115 nan 8.370 nan 0.000 0.464 27 A N 0.959 123.828 122.820 0.082 0.000 1.883 27 A HA -0.138 4.227 4.320 0.076 0.000 0.217 27 A C 2.412 180.095 177.584 0.165 0.000 1.186 27 A CA 1.006 53.137 52.037 0.156 0.000 0.624 27 A CB -0.809 18.348 19.000 0.262 0.000 0.822 27 A HN 0.192 nan 8.150 nan 0.000 0.444 28 L N -1.325 119.968 121.223 0.117 0.000 2.056 28 L HA -0.155 4.231 4.340 0.076 0.000 0.207 28 L C 2.811 179.735 176.870 0.089 0.000 1.078 28 L CA 1.646 56.523 54.840 0.063 0.000 0.749 28 L CB -0.518 41.559 42.059 0.029 0.000 0.901 28 L HN 0.456 nan 8.230 nan 0.000 0.433 29 R N 0.188 120.723 120.500 0.059 0.000 2.080 29 R HA -0.160 4.226 4.340 0.076 0.000 0.236 29 R C 2.247 178.557 176.300 0.018 0.000 1.137 29 R CA 1.871 57.998 56.100 0.044 0.000 0.943 29 R CB -0.283 30.041 30.300 0.040 0.000 0.846 29 R HN 0.131 nan 8.270 nan 0.000 0.431 30 V N 0.522 120.448 119.914 0.020 0.000 2.343 30 V HA -0.240 3.926 4.120 0.076 0.000 0.247 30 V C 2.285 178.347 176.094 -0.054 0.000 1.051 30 V CA 2.338 64.647 62.300 0.016 0.000 1.036 30 V CB -0.619 31.241 31.823 0.063 0.000 0.654 30 V HN 0.508 nan 8.190 nan 0.000 0.451 31 T N 0.343 114.816 114.554 -0.136 0.000 2.746 31 T HA -0.126 4.270 4.350 0.076 0.000 0.267 31 T C 1.917 176.251 174.700 -0.610 0.000 1.039 31 T CA 1.559 63.432 62.100 -0.378 0.000 1.142 31 T CB -0.673 67.846 68.868 -0.581 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.327 109.829 108.800 -0.495 0.000 2.422 32 G HA2 -0.188 3.818 3.960 0.076 0.000 0.218 32 G HA3 -0.188 3.818 3.960 0.076 0.000 0.218 32 G C 1.408 176.241 174.900 -0.112 0.000 1.146 32 G CA 0.560 45.518 45.100 -0.238 0.000 0.769 32 G HN 0.534 nan 8.290 nan 0.000 0.547 33 E N -0.088 120.075 120.200 -0.062 0.000 2.268 33 E HA -0.057 4.338 4.350 0.076 0.000 0.195 33 E C 2.279 178.900 176.600 0.036 0.000 0.995 33 E CA 1.131 57.531 56.400 0.000 0.000 0.836 33 E CB 0.019 29.733 29.700 0.024 0.000 0.763 33 E HN 0.532 nan 8.360 nan 0.000 0.491 34 V N -1.988 117.930 119.914 0.007 0.000 3.427 34 V HA 0.232 4.397 4.120 0.076 0.000 0.305 34 V C 1.770 177.886 176.094 0.036 0.000 1.412 34 V CA -0.138 62.235 62.300 0.121 0.000 1.086 34 V CB 0.154 32.039 31.823 0.103 0.000 0.964 34 V HN 0.026 nan 8.190 nan 0.000 0.439 35 R N 2.405 122.849 120.500 -0.094 0.000 2.133 35 R HA -0.238 4.148 4.340 0.076 0.000 0.247 35 R C 2.221 178.458 176.300 -0.105 0.000 1.151 35 R CA 2.503 58.528 56.100 -0.124 0.000 0.971 35 R CB -0.118 30.117 30.300 -0.107 0.000 0.866 35 R HN 0.900 nan 8.270 nan 0.000 0.447 36 E N -1.323 118.756 120.200 -0.201 0.000 2.478 36 E HA -0.175 4.220 4.350 0.076 0.000 0.198 36 E C 0.624 176.978 176.600 -0.409 0.000 1.046 36 E CA 0.875 57.071 56.400 -0.340 0.000 0.870 36 E CB 0.031 29.431 29.700 -0.498 0.000 0.818 36 E HN 0.501 nan 8.360 nan 0.000 0.527 37 Y N 0.544 120.835 120.300 -0.016 0.000 2.483 37 Y HA 0.412 5.008 4.550 0.076 0.000 0.258 37 Y C 0.837 176.734 175.900 -0.005 0.000 1.083 37 Y CA -0.237 57.858 58.100 -0.009 0.000 1.283 37 Y CB 0.951 39.405 38.460 -0.010 0.000 1.178 37 Y HN -0.084 nan 8.280 nan 0.000 0.515 38 I N 0.930 121.572 120.570 0.121 0.000 2.533 38 I HA 0.205 4.421 4.170 0.076 0.000 0.290 38 I C -0.632 175.507 176.117 0.038 0.000 1.056 38 I CA -0.583 60.762 61.300 0.076 0.000 1.057 38 I CB 2.160 40.201 38.000 0.068 0.000 1.240 38 I HN -0.011 nan 8.210 nan 0.000 0.423 39 D N 1.766 122.195 120.400 0.048 0.000 2.469 39 D HA 0.088 4.773 4.640 0.076 0.000 0.215 39 D C -0.119 176.217 176.300 0.061 0.000 1.154 39 D CA 0.011 54.040 54.000 0.049 0.000 0.832 39 D CB 0.669 41.496 40.800 0.045 0.000 1.008 39 D HN 0.291 nan 8.370 nan 0.000 0.506 40 T N 0.378 114.968 114.554 0.060 0.000 2.840 40 T HA 0.525 4.920 4.350 0.076 0.000 0.287 40 T C -0.701 174.027 174.700 0.046 0.000 0.991 40 T CA -0.562 61.572 62.100 0.057 0.000 0.964 40 T CB 2.265 71.172 68.868 0.066 0.000 0.954 40 T HN -0.131 nan 8.240 nan 0.000 0.438 41 V N 3.497 123.438 119.914 0.045 0.000 2.540 41 V HA 0.509 4.675 4.120 0.076 0.000 0.302 41 V C 0.005 176.075 176.094 -0.040 0.000 1.035 41 V CA -1.023 61.298 62.300 0.035 0.000 0.873 41 V CB 2.018 33.916 31.823 0.124 0.000 0.992 41 V HN 0.732 nan 8.190 nan 0.000 0.428 42 K N 5.117 125.481 120.400 -0.061 0.000 2.253 42 K HA 0.605 4.971 4.320 0.076 0.000 0.277 42 K C -1.112 175.410 176.600 -0.130 0.000 1.053 42 K CA -0.401 55.814 56.287 -0.120 0.000 0.892 42 K CB 0.719 33.153 32.500 -0.110 0.000 1.102 42 K HN 0.635 nan 8.250 nan 0.000 0.469 43 I N 3.748 124.205 120.570 -0.188 0.000 2.354 43 I HA 0.338 4.554 4.170 0.076 0.000 0.292 43 I C 0.620 176.666 176.117 -0.118 0.000 0.989 43 I CA -0.623 60.562 61.300 -0.192 0.000 1.188 43 I CB 1.892 39.721 38.000 -0.286 0.000 1.342 43 I HN 0.770 nan 8.210 nan 0.000 0.457 44 G N 3.449 112.219 108.800 -0.050 0.000 3.075 44 G HA2 0.278 4.284 3.960 0.076 0.000 0.253 44 G HA3 0.278 4.284 3.960 0.076 0.000 0.253 44 G C -0.122 174.801 174.900 0.039 0.000 1.353 44 G CA -0.134 44.966 45.100 0.001 0.000 1.051 44 G HN 0.452 nan 8.290 nan 0.000 0.553 45 Y N 0.446 120.778 120.300 0.053 0.000 2.352 45 Y HA 0.064 4.659 4.550 0.074 0.000 0.292 45 Y C 0.074 175.940 175.900 -0.057 0.000 1.136 45 Y CA 0.766 58.817 58.100 -0.082 0.000 1.227 45 Y CB -1.151 37.223 38.460 -0.143 0.000 0.991 45 Y HN 0.274 nan 8.280 nan 0.000 0.545 46 P HA -0.195 nan 4.420 nan 0.000 0.215 46 P C 1.832 179.146 177.300 0.025 0.000 1.153 46 P CA 1.321 64.452 63.100 0.051 0.000 0.853 46 P CB 0.040 31.757 31.700 0.029 0.000 0.788 47 L N -1.142 120.087 121.223 0.010 0.000 2.102 47 L HA -0.025 4.361 4.340 0.076 0.000 0.202 47 L C 2.161 179.040 176.870 0.015 0.000 1.076 47 L CA 1.555 56.390 54.840 -0.008 0.000 0.761 47 L CB -1.087 40.938 42.059 -0.057 0.000 0.921 47 L HN -0.224 nan 8.230 nan 0.000 0.444 48 V N -0.022 119.919 119.914 0.044 0.000 2.343 48 V HA -0.275 3.891 4.120 0.076 0.000 0.247 48 V C 2.434 178.553 176.094 0.042 0.000 1.051 48 V CA 1.897 64.235 62.300 0.064 0.000 1.036 48 V CB -0.522 31.374 31.823 0.121 0.000 0.654 48 V HN 0.407 nan 8.190 nan 0.000 0.451 49 L N -0.679 120.567 121.223 0.039 0.000 2.478 49 L HA -0.027 4.359 4.340 0.076 0.000 0.223 49 L C 2.233 179.095 176.870 -0.013 0.000 1.140 49 L CA 0.757 55.585 54.840 -0.019 0.000 0.842 49 L CB -0.308 41.713 42.059 -0.064 0.000 0.953 49 L HN 0.283 nan 8.230 nan 0.000 0.452 50 S N -1.021 114.681 115.700 0.004 0.000 2.468 50 S HA 0.038 4.554 4.470 0.076 0.000 0.226 50 S C 1.532 176.139 174.600 0.012 0.000 1.051 50 S CA 0.410 58.613 58.200 0.004 0.000 0.943 50 S CB 0.333 63.538 63.200 0.007 0.000 0.810 50 S HN 0.325 nan 8.310 nan 0.000 0.509 51 E N 0.350 120.562 120.200 0.020 0.000 2.539 51 E HA 0.351 4.747 4.350 0.076 0.000 0.215 51 E C 0.821 177.439 176.600 0.030 0.000 0.965 51 E CA 0.307 56.725 56.400 0.030 0.000 1.019 51 E CB 0.970 30.699 29.700 0.048 0.000 1.059 51 E HN 0.403 nan 8.360 nan 0.000 0.496 52 G N 1.636 110.451 108.800 0.025 0.000 2.699 52 G HA2 -0.215 3.790 3.960 0.076 0.000 0.686 52 G HA3 -0.215 3.790 3.960 0.076 0.000 0.686 52 G C 0.561 175.487 174.900 0.043 0.000 1.301 52 G CA -0.157 44.959 45.100 0.027 0.000 0.816 52 G HN -0.051 nan 8.290 nan 0.000 0.595 53 M N 0.339 119.969 119.600 0.051 0.000 2.549 53 M HA -0.015 4.511 4.480 0.076 0.000 0.260 53 M C 1.727 178.062 176.300 0.060 0.000 1.076 53 M CA 1.314 56.658 55.300 0.073 0.000 1.090 53 M CB -0.862 31.788 32.600 0.083 0.000 1.418 53 M HN 0.602 nan 8.290 nan 0.000 0.486 54 D N 0.176 120.607 120.400 0.051 0.000 2.350 54 D HA -0.086 4.600 4.640 0.076 0.000 0.216 54 D C 1.798 178.140 176.300 0.070 0.000 0.968 54 D CA 0.582 54.613 54.000 0.052 0.000 0.894 54 D CB -0.049 40.777 40.800 0.043 0.000 0.909 54 D HN 0.301 nan 8.370 nan 0.000 0.520 55 I N 0.980 121.592 120.570 0.069 0.000 2.493 55 I HA -0.184 4.032 4.170 0.076 0.000 0.254 55 I C 2.056 178.232 176.117 0.099 0.000 1.160 55 I CA 0.748 62.110 61.300 0.103 0.000 1.445 55 I CB -0.023 38.002 38.000 0.040 0.000 1.086 55 I HN -0.083 nan 8.210 nan 0.000 0.433 56 I N 0.112 120.699 120.570 0.029 0.000 2.252 56 I HA -0.277 3.939 4.170 0.076 0.000 0.245 56 I C 2.574 178.755 176.117 0.105 0.000 1.102 56 I CA 1.252 62.565 61.300 0.022 0.000 1.385 56 I CB -0.699 37.304 38.000 0.007 0.000 1.064 56 I HN 0.243 nan 8.210 nan 0.000 0.414 57 A N 0.493 123.365 122.820 0.087 0.000 1.902 57 A HA -0.263 4.103 4.320 0.076 0.000 0.217 57 A C 2.210 179.842 177.584 0.081 0.000 1.181 57 A CA 2.018 54.099 52.037 0.073 0.000 0.623 57 A CB -0.547 18.483 19.000 0.050 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.443 58 E N -0.641 119.626 120.200 0.112 0.000 2.077 58 E HA -0.162 4.233 4.350 0.076 0.000 0.193 58 E C 1.512 178.136 176.600 0.039 0.000 0.989 58 E CA 1.394 57.837 56.400 0.073 0.000 0.800 58 E CB -0.467 29.305 29.700 0.121 0.000 0.746 58 E HN 0.533 nan 8.360 nan 0.000 0.452 59 F N 0.529 120.456 119.950 -0.039 0.000 2.186 59 F HA -0.051 4.522 4.527 0.077 0.000 0.299 59 F C 2.321 178.115 175.800 -0.010 0.000 1.090 59 F CA 1.000 59.016 58.000 0.026 0.000 1.307 59 F CB -0.174 38.949 39.000 0.205 0.000 1.019 59 F HN 0.003 nan 8.300 nan 0.000 0.489 60 R N 0.370 120.975 120.500 0.175 0.000 2.092 60 R HA -0.133 4.253 4.340 0.076 0.000 0.231 60 R C 2.209 178.506 176.300 -0.006 0.000 1.119 60 R CA 1.108 57.265 56.100 0.094 0.000 0.970 60 R CB -0.760 29.586 30.300 0.078 0.000 0.864 60 R HN 0.292 nan 8.270 nan 0.000 0.440 61 K N 0.368 120.732 120.400 -0.059 0.000 2.025 61 K HA -0.072 4.294 4.320 0.076 0.000 0.207 61 K C 2.026 178.499 176.600 -0.212 0.000 1.049 61 K CA 0.978 57.202 56.287 -0.106 0.000 0.933 61 K CB 0.134 32.579 32.500 -0.092 0.000 0.714 61 K HN -0.084 nan 8.250 nan 0.000 0.438 62 R N -0.329 119.910 120.500 -0.436 0.000 2.093 62 R HA 0.050 4.436 4.340 0.076 0.000 0.224 62 R C 0.266 176.127 176.300 -0.733 0.000 1.101 62 R CA 0.806 56.451 56.100 -0.759 0.000 0.979 62 R CB -0.041 29.444 30.300 -1.358 0.000 0.877 62 R HN 0.093 nan 8.270 nan 0.000 0.441 63 F N -1.588 118.325 119.950 -0.062 0.000 2.593 63 F HA 0.496 5.069 4.527 0.076 0.000 0.320 63 F C 1.109 176.909 175.800 0.001 0.000 1.060 63 F CA -1.767 56.209 58.000 -0.041 0.000 0.940 63 F CB 0.922 39.889 39.000 -0.056 0.000 1.268 63 F HN -0.161 nan 8.300 nan 0.000 0.475 64 G N 0.530 109.453 108.800 0.206 0.000 3.717 64 G HA2 0.418 4.423 3.960 0.076 0.000 0.258 64 G HA3 0.418 4.423 3.960 0.076 0.000 0.258 64 G C -0.610 174.367 174.900 0.128 0.000 1.088 64 G CA -0.337 44.835 45.100 0.120 0.000 1.737 64 G HN 0.835 nan 8.290 nan 0.000 0.648 65 C N -0.080 119.327 119.300 0.178 0.000 2.456 65 C HA 0.815 5.321 4.460 0.076 0.000 0.325 65 C C 0.356 175.424 174.990 0.130 0.000 1.217 65 C CA -1.772 57.339 59.018 0.156 0.000 1.687 65 C CB 1.429 29.291 27.740 0.203 0.000 2.270 65 C HN 0.568 nan 8.230 nan 0.000 0.499 66 R N 2.506 123.058 120.500 0.087 0.000 2.543 66 R HA 0.547 4.933 4.340 0.076 0.000 0.277 66 R C -0.654 175.676 176.300 0.051 0.000 1.074 66 R CA -0.254 55.881 56.100 0.058 0.000 1.076 66 R CB 0.389 30.714 30.300 0.042 0.000 0.993 66 R HN 0.798 nan 8.270 nan 0.000 0.459 67 I N 6.346 126.931 120.570 0.024 0.000 2.389 67 I HA 0.297 4.512 4.170 0.076 0.000 0.288 67 I C -0.116 175.951 176.117 -0.083 0.000 0.999 67 I CA -0.674 60.611 61.300 -0.025 0.000 1.129 67 I CB 1.621 39.607 38.000 -0.023 0.000 1.288 67 I HN 0.620 nan 8.210 nan 0.000 0.444 68 I N 5.251 125.731 120.570 -0.150 0.000 2.330 68 I HA 0.392 4.608 4.170 0.076 0.000 0.289 68 I C 0.524 176.446 176.117 -0.324 0.000 1.001 68 I CA -0.618 60.537 61.300 -0.242 0.000 1.193 68 I CB 1.785 39.583 38.000 -0.336 0.000 1.345 68 I HN 0.620 nan 8.210 nan 0.000 0.461 69 A N 4.600 127.153 122.820 -0.445 0.000 2.343 69 A HA 0.175 4.541 4.320 0.076 0.000 0.305 69 A C -0.032 177.097 177.584 -0.759 0.000 1.308 69 A CA -0.311 51.233 52.037 -0.822 0.000 0.949 69 A CB -0.083 18.120 19.000 -1.329 0.000 1.148 69 A HN 0.679 nan 8.150 nan 0.000 0.545 70 D N 2.970 123.090 120.400 -0.467 0.000 2.558 70 D HA 0.225 4.910 4.640 0.076 0.000 0.221 70 D C -0.267 175.987 176.300 -0.077 0.000 1.143 70 D CA -0.222 53.633 54.000 -0.242 0.000 1.010 70 D CB -0.355 40.355 40.800 -0.150 0.000 1.068 70 D HN 0.330 nan 8.370 nan 0.000 0.511 71 F N 1.402 121.118 119.950 -0.390 0.000 2.695 71 F HA 0.226 4.798 4.527 0.074 0.000 0.303 71 F C 1.188 176.937 175.800 -0.085 0.000 1.091 71 F CA -0.608 57.090 58.000 -0.503 0.000 1.300 71 F CB -0.461 38.275 39.000 -0.441 0.000 1.071 71 F HN 0.206 nan 8.300 nan 0.000 0.578 72 K N 0.959 121.407 120.400 0.079 0.000 3.415 72 K HA -0.176 4.190 4.320 0.076 0.000 0.271 72 K C -0.161 176.546 176.600 0.178 0.000 0.876 72 K CA -0.052 56.260 56.287 0.043 0.000 0.670 72 K CB -1.483 31.046 32.500 0.048 0.000 1.510 72 K HN -0.030 nan 8.250 nan 0.000 0.455 73 V N 0.475 120.468 119.914 0.132 0.000 2.583 73 V HA -0.002 4.164 4.120 0.076 0.000 0.302 73 V C 1.141 177.278 176.094 0.073 0.000 1.033 73 V CA 1.305 63.676 62.300 0.118 0.000 1.194 73 V CB 0.788 32.653 31.823 0.069 0.000 0.879 73 V HN 0.574 nan 8.190 nan 0.000 0.482 74 A N 3.836 126.679 122.820 0.039 0.000 3.045 74 A HA 0.422 4.787 4.320 0.076 0.000 0.244 74 A C -0.125 177.403 177.584 -0.092 0.000 0.917 74 A CA -0.436 51.539 52.037 -0.103 0.000 1.075 74 A CB 0.035 18.957 19.000 -0.130 0.000 1.202 74 A HN 0.733 nan 8.150 nan 0.000 0.486 75 D N 0.024 120.392 120.400 -0.052 0.000 2.650 75 D HA 0.531 5.217 4.640 0.076 0.000 0.255 75 D C 0.503 176.780 176.300 -0.039 0.000 1.135 75 D CA -0.343 53.636 54.000 -0.035 0.000 1.099 75 D CB 1.523 42.316 40.800 -0.013 0.000 1.273 75 D HN 0.453 nan 8.370 nan 0.000 0.628 76 I N -1.948 118.608 120.570 -0.023 0.000 3.138 76 I HA 0.228 4.444 4.170 0.076 0.000 0.288 76 I C -1.822 174.287 176.117 -0.013 0.000 1.148 76 I CA -1.400 59.889 61.300 -0.018 0.000 1.315 76 I CB 0.298 38.291 38.000 -0.011 0.000 1.426 76 I HN 0.107 nan 8.210 nan 0.000 0.615 77 P HA -0.178 nan 4.420 nan 0.000 0.214 77 P C 1.125 178.426 177.300 0.003 0.000 1.163 77 P CA 1.680 64.779 63.100 -0.002 0.000 0.889 77 P CB 0.101 31.801 31.700 0.001 0.000 0.790 78 E N -1.216 118.985 120.200 0.002 0.000 2.085 78 E HA -0.140 4.256 4.350 0.076 0.000 0.194 78 E C 2.037 178.639 176.600 0.004 0.000 0.994 78 E CA 1.717 58.120 56.400 0.004 0.000 0.801 78 E CB -1.571 28.130 29.700 0.002 0.000 0.743 78 E HN 0.237 nan 8.360 nan 0.000 0.453 79 T N 0.770 115.324 114.554 -0.000 0.000 2.857 79 T HA -0.048 4.348 4.350 0.076 0.000 0.266 79 T C 1.469 176.171 174.700 0.004 0.000 1.048 79 T CA 1.017 63.117 62.100 -0.000 0.000 1.139 79 T CB -0.244 68.621 68.868 -0.006 0.000 0.874 79 T HN 0.066 nan 8.240 nan 0.000 0.455 80 N N 1.251 119.953 118.700 0.003 0.000 2.104 80 N HA -0.095 4.690 4.740 0.076 0.000 0.190 80 N C 1.795 177.310 175.510 0.009 0.000 1.024 80 N CA 1.025 54.080 53.050 0.007 0.000 0.853 80 N CB -0.285 38.203 38.487 0.003 0.000 1.008 80 N HN 0.573 nan 8.380 nan 0.000 0.424 81 E N 0.940 121.148 120.200 0.014 0.000 2.058 81 E HA -0.179 4.217 4.350 0.076 0.000 0.194 81 E C 1.432 178.044 176.600 0.019 0.000 0.997 81 E CA 1.194 57.608 56.400 0.023 0.000 0.801 81 E CB 0.106 29.821 29.700 0.025 0.000 0.746 81 E HN 0.307 nan 8.360 nan 0.000 0.450 82 K N 0.166 120.575 120.400 0.014 0.000 2.057 82 K HA -0.115 4.250 4.320 0.076 0.000 0.207 82 K C 2.256 178.860 176.600 0.007 0.000 1.049 82 K CA 1.377 57.672 56.287 0.012 0.000 0.931 82 K CB -0.141 32.364 32.500 0.008 0.000 0.714 82 K HN 0.246 nan 8.250 nan 0.000 0.440 83 I N 0.883 121.457 120.570 0.006 0.000 2.179 83 I HA -0.354 3.862 4.170 0.076 0.000 0.242 83 I C 2.439 178.530 176.117 -0.043 0.000 1.088 83 I CA 0.993 62.304 61.300 0.018 0.000 1.357 83 I CB -0.390 37.641 38.000 0.052 0.000 1.051 83 I HN 0.260 nan 8.210 nan 0.000 0.409 84 C N 0.529 119.766 119.300 -0.104 0.000 2.429 84 C HA -0.132 4.374 4.460 0.076 0.000 0.277 84 C C 2.902 177.717 174.990 -0.292 0.000 1.262 84 C CA 0.718 59.540 59.018 -0.326 0.000 1.733 84 C CB -1.235 26.410 27.740 -0.159 0.000 2.010 84 C HN 0.419 nan 8.230 nan 0.000 0.483 85 R N 1.060 121.540 120.500 -0.033 0.000 2.083 85 R HA -0.133 4.253 4.340 0.076 0.000 0.237 85 R C 2.398 178.722 176.300 0.040 0.000 1.137 85 R CA 1.731 57.870 56.100 0.065 0.000 0.951 85 R CB -0.536 29.803 30.300 0.065 0.000 0.851 85 R HN 0.564 nan 8.270 nan 0.000 0.434 86 A N 0.279 123.104 122.820 0.009 0.000 1.930 86 A HA -0.131 4.235 4.320 0.076 0.000 0.217 86 A C 2.158 179.760 177.584 0.029 0.000 1.175 86 A CA 1.828 53.883 52.037 0.030 0.000 0.627 86 A CB -0.664 18.358 19.000 0.036 0.000 0.815 86 A HN 0.278 nan 8.150 nan 0.000 0.443 87 T N -0.443 114.083 114.554 -0.046 0.000 2.777 87 T HA -0.063 4.333 4.350 0.076 0.000 0.266 87 T C 1.473 176.122 174.700 -0.084 0.000 1.040 87 T CA 1.483 63.525 62.100 -0.096 0.000 1.141 87 T CB -0.381 68.308 68.868 -0.299 0.000 0.868 87 T HN 0.391 nan 8.240 nan 0.000 0.444 88 F N 1.566 121.521 119.950 0.009 0.000 2.259 88 F HA 0.184 4.756 4.527 0.076 0.000 0.298 88 F C 2.261 178.064 175.800 0.006 0.000 1.088 88 F CA 0.155 58.151 58.000 -0.007 0.000 1.358 88 F CB -0.564 38.433 39.000 -0.005 0.000 1.040 88 F HN 0.074 nan 8.300 nan 0.000 0.505 89 K N 0.637 121.148 120.400 0.184 0.000 2.147 89 K HA -0.121 4.245 4.320 0.076 0.000 0.205 89 K C 2.041 178.695 176.600 0.089 0.000 1.049 89 K CA 1.174 57.530 56.287 0.114 0.000 0.936 89 K CB -0.205 32.345 32.500 0.083 0.000 0.722 89 K HN 0.184 nan 8.250 nan 0.000 0.446 90 A N -0.065 122.806 122.820 0.086 0.000 2.167 90 A HA 0.135 4.500 4.320 0.076 0.000 0.214 90 A C 1.382 179.006 177.584 0.067 0.000 1.151 90 A CA 1.082 53.161 52.037 0.070 0.000 0.735 90 A CB -0.291 18.752 19.000 0.072 0.000 0.802 90 A HN 0.582 nan 8.150 nan 0.000 0.467 91 G N -2.566 106.285 108.800 0.086 0.000 2.168 91 G HA2 0.190 4.196 3.960 0.076 0.000 0.197 91 G HA3 0.190 4.196 3.960 0.076 0.000 0.197 91 G C 0.303 175.248 174.900 0.075 0.000 0.997 91 G CA 0.056 45.200 45.100 0.074 0.000 0.658 91 G HN 1.463 nan 8.290 nan 0.000 0.513 92 A N 0.340 123.217 122.820 0.095 0.000 2.440 92 A HA 0.557 4.923 4.320 0.076 0.000 0.251 92 A C 1.174 178.850 177.584 0.153 0.000 1.089 92 A CA 0.715 52.794 52.037 0.069 0.000 0.779 92 A CB 0.324 19.302 19.000 -0.037 0.000 1.022 92 A HN 0.217 nan 8.150 nan 0.000 0.492 93 D N 0.937 121.381 120.400 0.073 0.000 2.162 93 D HA 0.182 4.868 4.640 0.076 0.000 0.203 93 D C 0.812 177.172 176.300 0.099 0.000 0.967 93 D CA 1.870 55.901 54.000 0.051 0.000 0.840 93 D CB 0.263 41.079 40.800 0.028 0.000 0.972 93 D HN 0.695 nan 8.370 nan 0.000 0.482 94 A N -0.001 122.911 122.820 0.154 0.000 2.594 94 A HA 0.687 5.052 4.320 0.076 0.000 0.291 94 A C -1.426 176.244 177.584 0.144 0.000 1.105 94 A CA -0.577 51.612 52.037 0.254 0.000 0.694 94 A CB 2.090 21.266 19.000 0.293 0.000 1.291 94 A HN 0.086 nan 8.150 nan 0.000 0.410 95 I N 0.485 121.158 120.570 0.171 0.000 2.686 95 I HA 0.570 4.786 4.170 0.076 0.000 0.295 95 I C -1.480 174.635 176.117 -0.005 0.000 1.114 95 I CA -1.127 60.114 61.300 -0.099 0.000 1.038 95 I CB 1.675 39.522 38.000 -0.256 0.000 1.238 95 I HN 0.610 nan 8.210 nan 0.000 0.420 96 I N 7.117 127.622 120.570 -0.108 0.000 2.353 96 I HA 0.404 4.620 4.170 0.076 0.000 0.293 96 I C -0.712 175.390 176.117 -0.024 0.000 0.992 96 I CA -0.710 60.575 61.300 -0.026 0.000 1.268 96 I CB 1.598 39.542 38.000 -0.093 0.000 1.387 96 I HN 0.175 nan 8.210 nan 0.000 0.478 97 V N 5.297 125.215 119.914 0.005 0.000 2.680 97 V HA 0.334 4.500 4.120 0.076 0.000 0.309 97 V C -0.016 176.076 176.094 -0.004 0.000 1.052 97 V CA -0.815 61.487 62.300 0.004 0.000 0.908 97 V CB 1.868 33.702 31.823 0.018 0.000 1.001 97 V HN 0.566 nan 8.190 nan 0.000 0.431 98 H N 2.281 121.338 119.070 -0.022 0.000 2.652 98 H HA 0.241 4.846 4.556 0.080 0.000 0.349 98 H C 1.012 176.284 175.328 -0.093 0.000 1.099 98 H CA 0.851 56.872 56.048 -0.045 0.000 1.417 98 H CB 1.937 31.564 29.762 -0.224 0.000 1.457 98 H HN 0.836 nan 8.280 nan 0.000 0.568 99 G N 3.027 111.941 108.800 0.189 0.000 2.744 99 G HA2 -0.157 3.849 3.960 0.076 0.000 0.211 99 G HA3 -0.157 3.849 3.960 0.076 0.000 0.211 99 G C 1.376 176.342 174.900 0.111 0.000 1.146 99 G CA -0.019 45.153 45.100 0.121 0.000 0.787 99 G HN 0.622 nan 8.290 nan 0.000 0.534 100 F N 2.083 122.107 119.950 0.124 0.000 2.269 100 F HA 0.132 4.704 4.527 0.074 0.000 0.301 100 F C -0.521 175.290 175.800 0.018 0.000 1.082 100 F CA 0.150 58.180 58.000 0.049 0.000 1.360 100 F CB -1.469 37.532 39.000 0.002 0.000 1.041 100 F HN 0.021 nan 8.300 nan 0.000 0.512 101 P HA 0.256 nan 4.420 nan 0.000 0.242 101 P C 0.339 177.609 177.300 -0.050 0.000 1.197 101 P CA 1.157 64.134 63.100 -0.205 0.000 0.765 101 P CB -0.067 31.418 31.700 -0.359 0.000 0.936 102 G N -1.136 107.658 108.800 -0.010 0.000 2.555 102 G HA2 0.068 4.074 3.960 0.076 0.000 0.686 102 G HA3 0.068 4.074 3.960 0.076 0.000 0.686 102 G C 0.732 175.639 174.900 0.011 0.000 1.275 102 G CA -0.490 44.620 45.100 0.017 0.000 0.871 102 G HN 0.079 nan 8.290 nan 0.000 0.603 103 A N -0.115 122.719 122.820 0.022 0.000 1.902 103 A HA 0.033 4.399 4.320 0.076 0.000 0.217 103 A C 2.204 179.795 177.584 0.012 0.000 1.181 103 A CA 2.738 54.787 52.037 0.021 0.000 0.623 103 A CB -0.661 18.354 19.000 0.025 0.000 0.818 103 A HN 1.520 nan 8.150 nan 0.000 0.443 104 D N -0.137 120.267 120.400 0.008 0.000 2.144 104 D HA -0.106 4.580 4.640 0.076 0.000 0.199 104 D C 1.807 178.107 176.300 0.000 0.000 0.984 104 D CA 1.705 55.708 54.000 0.005 0.000 0.834 104 D CB -0.943 39.859 40.800 0.004 0.000 0.955 104 D HN 0.308 nan 8.370 nan 0.000 0.465 105 S N -0.381 115.313 115.700 -0.009 0.000 2.383 105 S HA -0.053 4.462 4.470 0.076 0.000 0.227 105 S C 2.200 176.794 174.600 -0.010 0.000 1.026 105 S CA 0.772 58.961 58.200 -0.018 0.000 0.981 105 S CB -0.167 63.005 63.200 -0.048 0.000 0.818 105 S HN 0.206 nan 8.310 nan 0.000 0.472 106 V N 1.692 121.603 119.914 -0.005 0.000 2.379 106 V HA -0.074 4.092 4.120 0.076 0.000 0.245 106 V C 2.457 178.556 176.094 0.009 0.000 1.044 106 V CA 1.602 63.903 62.300 0.003 0.000 1.036 106 V CB -0.564 31.264 31.823 0.008 0.000 0.664 106 V HN 0.261 nan 8.190 nan 0.000 0.453 107 R N 1.220 121.726 120.500 0.010 0.000 2.105 107 R HA -0.121 4.264 4.340 0.076 0.000 0.239 107 R C 2.138 178.449 176.300 0.018 0.000 1.135 107 R CA 1.837 57.945 56.100 0.013 0.000 0.967 107 R CB -0.937 29.370 30.300 0.012 0.000 0.861 107 R HN 0.460 nan 8.270 nan 0.000 0.442 108 A N -0.474 122.356 122.820 0.017 0.000 1.908 108 A HA -0.194 4.172 4.320 0.076 0.000 0.218 108 A C 2.487 180.094 177.584 0.038 0.000 1.181 108 A CA 1.731 53.782 52.037 0.023 0.000 0.627 108 A CB -1.039 17.970 19.000 0.015 0.000 0.818 108 A HN 0.556 nan 8.150 nan 0.000 0.445 109 C N -0.945 118.378 119.300 0.039 0.000 2.466 109 C HA 0.036 4.542 4.460 0.076 0.000 0.278 109 C C 2.608 177.653 174.990 0.092 0.000 1.288 109 C CA 0.777 59.835 59.018 0.066 0.000 1.722 109 C CB -1.497 26.272 27.740 0.049 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.378 122.632 121.223 0.052 0.000 2.046 110 L HA -0.166 4.220 4.340 0.076 0.000 0.208 110 L C 2.384 179.276 176.870 0.036 0.000 1.077 110 L CA 1.375 56.236 54.840 0.035 0.000 0.747 110 L CB -0.722 41.341 42.059 0.007 0.000 0.896 110 L HN 0.428 nan 8.230 nan 0.000 0.432 111 N N -0.294 118.428 118.700 0.037 0.000 2.120 111 N HA -0.142 4.644 4.740 0.076 0.000 0.188 111 N C 1.871 177.410 175.510 0.048 0.000 1.024 111 N CA 1.281 54.350 53.050 0.032 0.000 0.852 111 N CB -0.464 38.040 38.487 0.028 0.000 1.003 111 N HN 0.126 nan 8.380 nan 0.000 0.424 112 V N 1.633 121.600 119.914 0.088 0.000 2.358 112 V HA -0.158 4.008 4.120 0.076 0.000 0.246 112 V C 2.454 178.633 176.094 0.142 0.000 1.047 112 V CA 1.702 64.084 62.300 0.137 0.000 1.035 112 V CB -0.996 30.944 31.823 0.195 0.000 0.658 112 V HN 0.280 nan 8.190 nan 0.000 0.452 113 A N 0.084 123.001 122.820 0.161 0.000 1.908 113 A HA -0.278 4.088 4.320 0.076 0.000 0.218 113 A C 2.200 179.706 177.584 -0.129 0.000 1.181 113 A CA 2.192 54.202 52.037 -0.045 0.000 0.627 113 A CB -0.507 18.512 19.000 0.031 0.000 0.818 113 A HN 0.571 nan 8.150 nan 0.000 0.445 114 E N 0.173 120.343 120.200 -0.050 0.000 2.051 114 E HA -0.213 4.183 4.350 0.076 0.000 0.192 114 E C 1.987 178.553 176.600 -0.056 0.000 0.991 114 E CA 1.773 58.139 56.400 -0.056 0.000 0.799 114 E CB -0.335 29.348 29.700 -0.028 0.000 0.748 114 E HN 0.702 nan 8.360 nan 0.000 0.449 115 E N -0.502 119.681 120.200 -0.029 0.000 2.077 115 E HA -0.180 4.216 4.350 0.076 0.000 0.193 115 E C 1.666 178.243 176.600 -0.039 0.000 0.989 115 E CA 1.455 57.843 56.400 -0.019 0.000 0.800 115 E CB -0.093 29.613 29.700 0.010 0.000 0.746 115 E HN 0.365 nan 8.360 nan 0.000 0.452 116 M N -0.637 118.924 119.600 -0.066 0.000 2.495 116 M HA 0.176 4.702 4.480 0.076 0.000 0.237 116 M C 0.978 177.160 176.300 -0.197 0.000 1.131 116 M CA 0.607 55.844 55.300 -0.106 0.000 1.032 116 M CB 0.906 33.465 32.600 -0.069 0.000 1.513 116 M HN 0.277 nan 8.290 nan 0.000 0.488 117 G N 2.073 110.757 108.800 -0.193 0.000 2.246 117 G HA2 -0.215 3.791 3.960 0.076 0.000 0.273 117 G HA3 -0.215 3.791 3.960 0.076 0.000 0.273 117 G C -0.053 174.678 174.900 -0.281 0.000 1.055 117 G CA 0.046 45.031 45.100 -0.191 0.000 0.851 117 G HN 0.355 nan 8.290 nan 0.000 0.500 118 R N -0.614 119.611 120.500 -0.459 0.000 3.076 118 R HA 0.750 5.136 4.340 0.076 0.000 0.239 118 R C 0.040 176.126 176.300 -0.357 0.000 1.392 118 R CA -0.767 54.991 56.100 -0.569 0.000 1.044 118 R CB 0.686 30.152 30.300 -1.389 0.000 1.389 118 R HN 0.431 nan 8.270 nan 0.000 0.498 119 E N 0.033 120.123 120.200 -0.183 0.000 2.277 119 E HA 0.484 4.880 4.350 0.076 0.000 0.266 119 E C -0.993 175.708 176.600 0.168 0.000 0.901 119 E CA -0.939 55.453 56.400 -0.013 0.000 0.782 119 E CB 2.827 32.533 29.700 0.011 0.000 1.228 119 E HN 0.025 nan 8.360 nan 0.000 0.424 120 V N 2.650 122.615 119.914 0.086 0.000 2.513 120 V HA 0.398 4.564 4.120 0.076 0.000 0.299 120 V C -0.970 175.126 176.094 0.003 0.000 1.035 120 V CA -0.542 61.832 62.300 0.123 0.000 0.889 120 V CB 0.894 32.748 31.823 0.052 0.000 0.988 120 V HN 0.530 nan 8.190 nan 0.000 0.440 121 F N 4.430 124.350 119.950 -0.049 0.000 2.458 121 F HA 0.575 5.146 4.527 0.074 0.000 0.336 121 F C -0.190 175.544 175.800 -0.110 0.000 1.114 121 F CA -0.627 57.325 58.000 -0.081 0.000 0.987 121 F CB 1.858 40.843 39.000 -0.025 0.000 1.130 121 F HN 0.300 nan 8.300 nan 0.000 0.458 122 L N 5.750 126.924 121.223 -0.082 0.000 2.265 122 L HA 0.482 4.868 4.340 0.076 0.000 0.289 122 L C -1.055 175.874 176.870 0.099 0.000 1.033 122 L CA -0.703 54.118 54.840 -0.031 0.000 0.814 122 L CB 0.882 42.862 42.059 -0.131 0.000 1.203 122 L HN 0.518 nan 8.230 nan 0.000 0.423 123 L N 5.606 126.880 121.223 0.085 0.000 2.315 123 L HA 0.388 4.774 4.340 0.076 0.000 0.283 123 L C 0.993 177.972 176.870 0.182 0.000 1.089 123 L CA 0.787 55.683 54.840 0.094 0.000 0.833 123 L CB 0.737 42.750 42.059 -0.077 0.000 1.170 123 L HN 0.942 nan 8.230 nan 0.000 0.442 124 T N 1.116 115.791 114.554 0.202 0.000 3.440 124 T HA 0.185 4.580 4.350 0.076 0.000 0.209 124 T C 0.501 175.320 174.700 0.198 0.000 0.906 124 T CA -0.062 62.162 62.100 0.205 0.000 1.757 124 T CB -0.339 68.633 68.868 0.173 0.000 1.568 124 T HN 0.575 nan 8.240 nan 0.000 0.454 125 E N 0.311 120.598 120.200 0.144 0.000 2.277 125 E HA 0.466 4.862 4.350 0.076 0.000 0.274 125 E C -0.737 175.948 176.600 0.142 0.000 1.022 125 E CA -0.513 55.963 56.400 0.127 0.000 0.853 125 E CB 0.994 30.735 29.700 0.067 0.000 1.086 125 E HN 0.416 nan 8.360 nan 0.000 0.397 126 M N 1.528 121.228 119.600 0.166 0.000 2.471 126 M HA 0.131 4.656 4.480 0.076 0.000 0.309 126 M C 1.164 177.560 176.300 0.159 0.000 1.186 126 M CA -0.355 55.076 55.300 0.219 0.000 1.008 126 M CB 1.651 34.493 32.600 0.402 0.000 1.551 126 M HN 0.639 nan 8.290 nan 0.000 0.477 127 S N -1.098 114.724 115.700 0.204 0.000 2.501 127 S HA 0.005 4.521 4.470 0.076 0.000 0.220 127 S C 0.586 175.266 174.600 0.132 0.000 0.997 127 S CA -0.106 58.173 58.200 0.132 0.000 0.919 127 S CB -0.469 62.796 63.200 0.110 0.000 0.778 127 S HN 0.768 nan 8.310 nan 0.000 0.523 128 H N 0.903 119.994 119.070 0.036 0.000 2.546 128 H HA 0.432 5.033 4.556 0.076 0.000 0.365 128 H C -2.352 172.984 175.328 0.014 0.000 1.220 128 H CA -1.935 54.129 56.048 0.026 0.000 1.386 128 H CB -0.379 29.405 29.762 0.036 0.000 1.510 128 H HN -0.090 nan 8.280 nan 0.000 0.591 129 P HA -0.119 nan 4.420 nan 0.000 0.216 129 P C 1.735 178.887 177.300 -0.246 0.000 1.153 129 P CA 2.412 65.434 63.100 -0.130 0.000 0.858 129 P CB -0.387 31.291 31.700 -0.036 0.000 0.789 130 G N -0.127 108.512 108.800 -0.268 0.000 2.479 130 G HA2 -0.239 3.767 3.960 0.076 0.000 0.220 130 G HA3 -0.239 3.767 3.960 0.076 0.000 0.220 130 G C 1.569 176.246 174.900 -0.371 0.000 1.115 130 G CA 0.740 45.705 45.100 -0.225 0.000 0.757 130 G HN 0.354 nan 8.290 nan 0.000 0.560 131 A N 0.788 123.169 122.820 -0.732 0.000 2.070 131 A HA -0.010 4.356 4.320 0.076 0.000 0.220 131 A C 2.089 179.549 177.584 -0.207 0.000 1.159 131 A CA 1.644 53.448 52.037 -0.388 0.000 0.656 131 A CB -0.260 18.537 19.000 -0.338 0.000 0.800 131 A HN 0.508 nan 8.150 nan 0.000 0.453 132 E N -0.621 119.445 120.200 -0.223 0.000 2.274 132 E HA -0.107 4.289 4.350 0.076 0.000 0.194 132 E C 1.890 178.356 176.600 -0.223 0.000 0.996 132 E CA 0.907 57.203 56.400 -0.174 0.000 0.840 132 E CB -0.242 29.366 29.700 -0.153 0.000 0.772 132 E HN 0.694 nan 8.360 nan 0.000 0.491 133 M N -0.539 118.867 119.600 -0.322 0.000 2.067 133 M HA -0.120 4.406 4.480 0.076 0.000 0.260 133 M C 1.196 177.020 176.300 -0.794 0.000 1.069 133 M CA 1.783 56.709 55.300 -0.623 0.000 1.117 133 M CB 0.007 32.117 32.600 -0.816 0.000 1.334 133 M HN 0.127 nan 8.290 nan 0.000 0.407 134 F N -1.871 118.027 119.950 -0.087 0.000 2.570 134 F HA 0.255 4.785 4.527 0.005 0.000 0.290 134 F C 1.811 177.562 175.800 -0.082 0.000 0.910 134 F CA -0.304 57.641 58.000 -0.091 0.000 1.119 134 F CB -0.308 38.611 39.000 -0.135 0.000 0.922 134 F HN -0.116 nan 8.300 nan 0.000 0.703 135 I N 0.452 121.075 120.570 0.089 0.000 2.202 135 I HA -0.289 3.927 4.170 0.076 0.000 0.242 135 I C 2.557 178.707 176.117 0.056 0.000 1.091 135 I CA 1.572 62.912 61.300 0.066 0.000 1.368 135 I CB -0.439 37.608 38.000 0.079 0.000 1.058 135 I HN 0.241 nan 8.210 nan 0.000 0.410 136 Q N 1.091 120.897 119.800 0.010 0.000 2.077 136 Q HA -0.216 4.169 4.340 0.076 0.000 0.206 136 Q C 2.194 178.200 176.000 0.010 0.000 0.989 136 Q CA 2.111 57.914 55.803 -0.001 0.000 0.853 136 Q CB -0.370 28.345 28.738 -0.039 0.000 0.907 136 Q HN 0.576 nan 8.270 nan 0.000 0.418 137 G N -0.657 108.149 108.800 0.010 0.000 2.498 137 G HA2 -0.112 3.894 3.960 0.076 0.000 0.219 137 G HA3 -0.112 3.894 3.960 0.076 0.000 0.219 137 G C 1.115 176.038 174.900 0.039 0.000 1.119 137 G CA 0.741 45.853 45.100 0.019 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.552 138 A N -0.021 122.834 122.820 0.059 0.000 2.288 138 A HA 0.700 5.066 4.320 0.076 0.000 0.216 138 A C 2.482 180.114 177.584 0.080 0.000 1.199 138 A CA 1.208 53.290 52.037 0.075 0.000 0.891 138 A CB -0.126 18.934 19.000 0.100 0.000 0.923 138 A HN 0.489 nan 8.150 nan 0.000 0.500 139 A N 1.080 123.944 122.820 0.073 0.000 1.892 139 A HA -0.262 4.104 4.320 0.076 0.000 0.218 139 A C 1.688 179.304 177.584 0.054 0.000 1.188 139 A CA 2.235 54.317 52.037 0.076 0.000 0.631 139 A CB -0.641 18.393 19.000 0.057 0.000 0.822 139 A HN 0.406 nan 8.150 nan 0.000 0.447 140 D N -0.965 119.452 120.400 0.028 0.000 2.123 140 D HA -0.141 4.544 4.640 0.076 0.000 0.196 140 D C 1.923 178.237 176.300 0.024 0.000 0.992 140 D CA 1.505 55.511 54.000 0.010 0.000 0.833 140 D CB -0.307 40.492 40.800 -0.003 0.000 0.954 140 D HN 0.730 nan 8.370 nan 0.000 0.455 141 E N -0.145 120.078 120.200 0.039 0.000 2.152 141 E HA -0.077 4.319 4.350 0.076 0.000 0.192 141 E C 2.187 178.827 176.600 0.068 0.000 0.983 141 E CA 0.303 56.731 56.400 0.047 0.000 0.818 141 E CB 0.036 29.765 29.700 0.048 0.000 0.758 141 E HN 0.247 nan 8.360 nan 0.000 0.467 142 I N 0.799 121.423 120.570 0.089 0.000 2.252 142 I HA -0.243 3.973 4.170 0.076 0.000 0.245 142 I C 2.517 178.713 176.117 0.133 0.000 1.102 142 I CA 0.961 62.334 61.300 0.120 0.000 1.385 142 I CB -0.265 37.829 38.000 0.157 0.000 1.064 142 I HN 0.150 nan 8.210 nan 0.000 0.414 143 A N 0.656 123.540 122.820 0.106 0.000 1.898 143 A HA -0.233 4.133 4.320 0.076 0.000 0.216 143 A C 2.418 180.046 177.584 0.072 0.000 1.181 143 A CA 1.625 53.716 52.037 0.090 0.000 0.620 143 A CB -0.604 18.380 19.000 -0.027 0.000 0.819 143 A HN 0.307 nan 8.150 nan 0.000 0.442 144 R N -0.916 119.609 120.500 0.042 0.000 2.096 144 R HA -0.119 4.267 4.340 0.076 0.000 0.235 144 R C 2.263 178.601 176.300 0.064 0.000 1.127 144 R CA 1.735 57.856 56.100 0.036 0.000 0.968 144 R CB -0.312 30.002 30.300 0.023 0.000 0.861 144 R HN 0.654 nan 8.270 nan 0.000 0.440 145 M N -0.432 119.214 119.600 0.078 0.000 2.117 145 M HA -0.088 4.438 4.480 0.076 0.000 0.262 145 M C 1.938 178.298 176.300 0.099 0.000 1.065 145 M CA 2.228 57.574 55.300 0.078 0.000 1.114 145 M CB -0.338 32.308 32.600 0.077 0.000 1.361 145 M HN 0.291 nan 8.290 nan 0.000 0.408 146 G N -0.161 108.734 108.800 0.157 0.000 2.446 146 G HA2 -0.181 3.825 3.960 0.076 0.000 0.217 146 G HA3 -0.181 3.825 3.960 0.076 0.000 0.217 146 G C 1.328 176.354 174.900 0.210 0.000 1.168 146 G CA 1.108 46.330 45.100 0.203 0.000 0.771 146 G HN 0.409 nan 8.290 nan 0.000 0.551 147 V N 1.135 121.177 119.914 0.215 0.000 2.343 147 V HA -0.180 3.986 4.120 0.076 0.000 0.247 147 V C 2.435 178.583 176.094 0.090 0.000 1.051 147 V CA 2.323 64.714 62.300 0.153 0.000 1.036 147 V CB -0.461 31.406 31.823 0.073 0.000 0.654 147 V HN 0.423 nan 8.190 nan 0.000 0.451 148 D N -0.256 120.186 120.400 0.070 0.000 2.178 148 D HA -0.110 4.575 4.640 0.076 0.000 0.202 148 D C 1.862 178.186 176.300 0.041 0.000 0.974 148 D CA 0.971 54.999 54.000 0.047 0.000 0.841 148 D CB -0.095 40.729 40.800 0.040 0.000 0.953 148 D HN 0.390 nan 8.370 nan 0.000 0.478 149 L N -1.170 120.081 121.223 0.047 0.000 2.554 149 L HA 0.209 4.595 4.340 0.076 0.000 0.226 149 L C 1.601 178.483 176.870 0.020 0.000 1.137 149 L CA 0.571 55.429 54.840 0.030 0.000 0.863 149 L CB -0.044 42.031 42.059 0.026 0.000 0.985 149 L HN 0.319 nan 8.230 nan 0.000 0.451 150 G N -0.149 108.671 108.800 0.033 0.000 2.141 150 G HA2 -0.239 3.767 3.960 0.076 0.000 0.231 150 G HA3 -0.239 3.767 3.960 0.076 0.000 0.231 150 G C 0.263 175.163 174.900 -0.001 0.000 0.984 150 G CA -0.023 45.090 45.100 0.021 0.000 0.660 150 G HN 0.072 nan 8.290 nan 0.000 0.525 151 V N 0.456 120.363 119.914 -0.012 0.000 2.673 151 V HA 0.216 4.382 4.120 0.076 0.000 0.303 151 V C 1.465 177.489 176.094 -0.115 0.000 1.046 151 V CA 1.428 63.638 62.300 -0.150 0.000 1.126 151 V CB 1.361 32.999 31.823 -0.308 0.000 0.934 151 V HN 0.439 nan 8.190 nan 0.000 0.487 152 K N 2.194 122.470 120.400 -0.205 0.000 2.391 152 K HA 0.247 4.613 4.320 0.076 0.000 0.197 152 K C 0.046 176.575 176.600 -0.117 0.000 1.087 152 K CA -0.044 56.208 56.287 -0.058 0.000 1.012 152 K CB 0.457 32.920 32.500 -0.062 0.000 0.925 152 K HN 0.601 nan 8.250 nan 0.000 0.547 153 N N 0.653 119.048 118.700 -0.508 0.000 2.342 153 N HA 0.297 5.083 4.740 0.076 0.000 0.293 153 N C -1.259 173.830 175.510 -0.702 0.000 1.026 153 N CA -0.280 52.379 53.050 -0.652 0.000 0.857 153 N CB 1.398 38.940 38.487 -1.574 0.000 1.256 153 N HN -0.067 nan 8.380 nan 0.000 0.484 154 Y N -0.506 119.745 120.300 -0.082 0.000 2.605 154 Y HA 0.557 5.150 4.550 0.072 0.000 0.343 154 Y C -0.158 175.839 175.900 0.162 0.000 1.036 154 Y CA -1.029 57.108 58.100 0.060 0.000 1.065 154 Y CB 1.861 40.334 38.460 0.022 0.000 1.288 154 Y HN 0.068 nan 8.280 nan 0.000 0.481 155 V N 1.273 121.371 119.914 0.306 0.000 2.531 155 V HA 0.881 5.046 4.120 0.076 0.000 0.301 155 V C -0.158 176.027 176.094 0.152 0.000 1.034 155 V CA -0.582 61.837 62.300 0.198 0.000 0.865 155 V CB 1.444 33.355 31.823 0.147 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.424 156 G N 4.181 113.044 108.800 0.105 0.000 2.619 156 G HA2 0.771 4.777 3.960 0.076 0.000 0.296 156 G HA3 0.771 4.777 3.960 0.076 0.000 0.296 156 G C -3.241 171.697 174.900 0.064 0.000 1.334 156 G CA -1.619 43.527 45.100 0.078 0.000 0.934 156 G HN 0.484 nan 8.290 nan 0.000 0.476 157 P HA 0.122 nan 4.420 nan 0.000 0.282 157 P C 0.888 178.216 177.300 0.046 0.000 1.274 157 P CA -0.081 63.050 63.100 0.053 0.000 0.770 157 P CB 1.750 33.479 31.700 0.049 0.000 0.867 158 S N 1.802 117.532 115.700 0.049 0.000 2.461 158 S HA -0.100 4.416 4.470 0.076 0.000 0.228 158 S C 1.560 176.186 174.600 0.045 0.000 1.005 158 S CA 1.332 59.563 58.200 0.052 0.000 0.942 158 S CB -1.510 61.714 63.200 0.041 0.000 0.776 158 S HN 0.539 nan 8.310 nan 0.000 0.514 159 T N -0.213 114.363 114.554 0.036 0.000 3.072 159 T HA 0.140 4.536 4.350 0.076 0.000 0.266 159 T C 0.823 175.534 174.700 0.018 0.000 1.127 159 T CA 0.163 62.279 62.100 0.026 0.000 1.107 159 T CB -0.369 68.515 68.868 0.026 0.000 0.910 159 T HN 0.394 nan 8.240 nan 0.000 0.513 160 R N 1.082 121.592 120.500 0.016 0.000 2.547 160 R HA 0.282 4.667 4.340 0.076 0.000 0.280 160 R C -2.483 173.814 176.300 -0.005 0.000 1.630 160 R CA -1.847 54.252 56.100 -0.000 0.000 1.470 160 R CB 1.426 31.716 30.300 -0.016 0.000 1.178 160 R HN 0.130 nan 8.270 nan 0.000 0.591 161 P HA -0.305 nan 4.420 nan 0.000 0.216 161 P C 1.359 178.601 177.300 -0.095 0.000 1.157 161 P CA 1.414 64.546 63.100 0.052 0.000 0.880 161 P CB 0.298 32.072 31.700 0.122 0.000 0.791 162 E N -0.209 119.942 120.200 -0.081 0.000 2.110 162 E HA -0.217 4.178 4.350 0.076 0.000 0.193 162 E C 1.813 178.310 176.600 -0.173 0.000 0.988 162 E CA 1.377 57.697 56.400 -0.134 0.000 0.804 162 E CB -0.814 28.843 29.700 -0.073 0.000 0.745 162 E HN 0.187 nan 8.360 nan 0.000 0.458 163 R N 0.287 120.713 120.500 -0.123 0.000 2.093 163 R HA 0.060 4.446 4.340 0.076 0.000 0.224 163 R C 2.513 178.726 176.300 -0.144 0.000 1.101 163 R CA 0.648 56.683 56.100 -0.109 0.000 0.979 163 R CB -1.040 29.224 30.300 -0.059 0.000 0.877 163 R HN 0.251 nan 8.270 nan 0.000 0.441 164 L N 0.949 122.078 121.223 -0.156 0.000 2.083 164 L HA -0.081 4.305 4.340 0.076 0.000 0.209 164 L C 2.376 179.029 176.870 -0.361 0.000 1.083 164 L CA 1.767 56.513 54.840 -0.156 0.000 0.752 164 L CB -0.726 41.313 42.059 -0.034 0.000 0.899 164 L HN 0.098 nan 8.230 nan 0.000 0.433 165 S N -0.898 114.362 115.700 -0.733 0.000 2.368 165 S HA -0.232 4.284 4.470 0.076 0.000 0.224 165 S C 2.278 176.604 174.600 -0.456 0.000 1.029 165 S CA 1.277 58.832 58.200 -1.076 0.000 0.988 165 S CB -0.326 62.098 63.200 -1.295 0.000 0.838 165 S HN 0.489 nan 8.310 nan 0.000 0.462 166 R N 0.922 121.239 120.500 -0.306 0.000 2.092 166 R HA 0.058 4.444 4.340 0.076 0.000 0.231 166 R C 2.165 178.372 176.300 -0.154 0.000 1.119 166 R CA 1.562 57.553 56.100 -0.183 0.000 0.970 166 R CB -1.216 29.004 30.300 -0.133 0.000 0.864 166 R HN 0.488 nan 8.270 nan 0.000 0.440 167 L N 0.634 121.763 121.223 -0.156 0.000 2.046 167 L HA -0.065 4.320 4.340 0.076 0.000 0.208 167 L C 2.269 179.038 176.870 -0.168 0.000 1.077 167 L CA 2.080 56.836 54.840 -0.141 0.000 0.747 167 L CB -0.744 41.253 42.059 -0.103 0.000 0.896 167 L HN 0.167 nan 8.230 nan 0.000 0.432 168 R N 0.334 120.748 120.500 -0.145 0.000 2.091 168 R HA -0.169 4.217 4.340 0.076 0.000 0.238 168 R C 2.048 178.293 176.300 -0.092 0.000 1.136 168 R CA 2.057 58.100 56.100 -0.094 0.000 0.959 168 R CB -0.624 29.673 30.300 -0.005 0.000 0.856 168 R HN 0.623 nan 8.270 nan 0.000 0.437 169 E N -0.052 120.089 120.200 -0.099 0.000 2.051 169 E HA -0.180 4.215 4.350 0.076 0.000 0.192 169 E C 2.114 178.664 176.600 -0.083 0.000 0.991 169 E CA 1.728 58.084 56.400 -0.073 0.000 0.799 169 E CB -0.268 29.388 29.700 -0.074 0.000 0.748 169 E HN 0.378 nan 8.360 nan 0.000 0.449 170 I N 1.633 122.138 120.570 -0.109 0.000 2.163 170 I HA -0.257 3.958 4.170 0.076 0.000 0.243 170 I C 2.672 178.702 176.117 -0.145 0.000 1.085 170 I CA 1.193 62.426 61.300 -0.111 0.000 1.347 170 I CB -0.428 37.502 38.000 -0.116 0.000 1.044 170 I HN 0.204 nan 8.210 nan 0.000 0.408 171 I N -1.094 119.333 120.570 -0.238 0.000 3.251 171 I HA 0.307 4.523 4.170 0.076 0.000 0.277 171 I C 1.041 177.081 176.117 -0.129 0.000 1.268 171 I CA 0.429 61.549 61.300 -0.300 0.000 1.449 171 I CB -0.809 36.772 38.000 -0.698 0.000 1.083 171 I HN 0.253 nan 8.210 nan 0.000 0.464 172 G N 1.634 110.383 108.800 -0.084 0.000 2.758 172 G HA2 -0.202 3.803 3.960 0.076 0.000 0.686 172 G HA3 -0.202 3.803 3.960 0.076 0.000 0.686 172 G C 0.067 174.965 174.900 -0.002 0.000 1.389 172 G CA -0.060 45.023 45.100 -0.028 0.000 0.845 172 G HN 0.287 nan 8.290 nan 0.000 0.572 173 Q N -0.107 119.704 119.800 0.018 0.000 2.226 173 Q HA -0.074 4.311 4.340 0.076 0.000 0.204 173 Q C 1.986 178.020 176.000 0.056 0.000 0.975 173 Q CA 1.999 57.825 55.803 0.038 0.000 0.866 173 Q CB -0.089 28.671 28.738 0.037 0.000 0.915 173 Q HN 0.694 nan 8.270 nan 0.000 0.440 174 D N 0.511 120.942 120.400 0.052 0.000 2.183 174 D HA -0.015 4.671 4.640 0.076 0.000 0.203 174 D C 0.449 176.811 176.300 0.104 0.000 0.969 174 D CA 0.354 54.395 54.000 0.068 0.000 0.842 174 D CB 0.024 40.853 40.800 0.049 0.000 0.957 174 D HN -0.022 nan 8.370 nan 0.000 0.484 175 S N 0.130 115.896 115.700 0.110 0.000 2.576 175 S HA 0.107 4.623 4.470 0.076 0.000 0.272 175 S C -0.075 174.668 174.600 0.238 0.000 1.352 175 S CA -0.445 57.865 58.200 0.183 0.000 1.021 175 S CB 0.497 63.808 63.200 0.184 0.000 0.887 175 S HN 0.077 nan 8.310 nan 0.000 0.542 176 F N 2.366 122.369 119.950 0.089 0.000 2.420 176 F HA 0.628 5.201 4.527 0.077 0.000 0.342 176 F C -0.678 175.211 175.800 0.149 0.000 1.113 176 F CA -1.186 56.859 58.000 0.075 0.000 1.059 176 F CB 0.841 39.840 39.000 -0.002 0.000 1.128 176 F HN 0.323 nan 8.300 nan 0.000 0.475 177 L N 8.570 129.579 121.223 -0.356 0.000 2.409 177 L HA 0.617 5.003 4.340 0.076 0.000 0.272 177 L C -1.170 175.516 176.870 -0.308 0.000 0.980 177 L CA -0.683 54.053 54.840 -0.173 0.000 0.826 177 L CB 1.435 43.468 42.059 -0.042 0.000 1.268 177 L HN 0.563 nan 8.230 nan 0.000 0.407 178 I N 0.993 121.502 120.570 -0.102 0.000 2.603 178 I HA 0.824 5.040 4.170 0.076 0.000 0.300 178 I C -0.619 175.500 176.117 0.003 0.000 1.017 178 I CA -0.542 60.710 61.300 -0.079 0.000 1.098 178 I CB 2.151 40.141 38.000 -0.017 0.000 1.279 178 I HN 0.620 nan 8.210 nan 0.000 0.437 179 S N 6.161 121.860 115.700 -0.002 0.000 2.733 179 S HA 0.647 5.163 4.470 0.076 0.000 0.294 179 S C -2.788 171.824 174.600 0.020 0.000 1.149 179 S CA -1.130 57.084 58.200 0.023 0.000 1.034 179 S CB 1.735 64.956 63.200 0.035 0.000 1.015 179 S HN 0.661 nan 8.310 nan 0.000 0.486 180 P HA 0.578 nan 4.420 nan 0.000 0.284 180 P C 0.536 177.855 177.300 0.033 0.000 1.287 180 P CA 0.099 63.214 63.100 0.025 0.000 0.824 180 P CB 1.142 32.858 31.700 0.026 0.000 1.180 181 G N -1.438 107.378 108.800 0.027 0.000 2.163 181 G HA2 -0.149 3.857 3.960 0.076 0.000 0.213 181 G HA3 -0.149 3.857 3.960 0.076 0.000 0.213 181 G C -0.251 174.658 174.900 0.014 0.000 0.991 181 G CA -0.189 44.928 45.100 0.028 0.000 0.653 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 V N 0.862 120.779 119.914 0.006 0.000 2.530 182 V HA 0.645 4.811 4.120 0.076 0.000 0.282 182 V C 1.563 177.645 176.094 -0.020 0.000 1.048 182 V CA 1.268 63.566 62.300 -0.004 0.000 0.997 182 V CB 0.505 32.325 31.823 -0.006 0.000 0.987 182 V HN 1.972 nan 8.190 nan 0.000 0.477 183 G N 4.911 113.697 108.800 -0.023 0.000 3.226 183 G HA2 -0.198 3.808 3.960 0.076 0.000 0.270 183 G HA3 -0.198 3.808 3.960 0.076 0.000 0.270 183 G C 1.143 176.021 174.900 -0.036 0.000 1.592 183 G CA 0.305 45.383 45.100 -0.037 0.000 1.055 183 G HN 1.332 nan 8.290 nan 0.000 0.582 184 A N -0.076 122.713 122.820 -0.051 0.000 1.948 184 A HA -0.035 4.331 4.320 0.076 0.000 0.220 184 A C 2.203 179.774 177.584 -0.021 0.000 1.177 184 A CA 2.596 54.605 52.037 -0.047 0.000 0.636 184 A CB -0.535 18.423 19.000 -0.071 0.000 0.815 184 A HN 0.759 nan 8.150 nan 0.000 0.449 185 Q N -2.185 117.610 119.800 -0.009 0.000 2.403 185 Q HA 0.276 4.661 4.340 0.076 0.000 0.203 185 Q C 1.195 177.199 176.000 0.007 0.000 0.932 185 Q CA 0.427 56.235 55.803 0.008 0.000 0.945 185 Q CB 0.240 28.993 28.738 0.024 0.000 1.045 185 Q HN 0.896 nan 8.270 nan 0.000 0.511 186 G N 0.095 108.895 108.800 -0.001 0.000 2.218 186 G HA2 -0.202 3.804 3.960 0.076 0.000 0.216 186 G HA3 -0.202 3.804 3.960 0.076 0.000 0.216 186 G C 0.370 175.272 174.900 0.003 0.000 0.994 186 G CA -0.479 44.621 45.100 0.000 0.000 0.637 186 G HN 0.495 nan 8.290 nan 0.000 0.505 187 G N 0.200 109.004 108.800 0.006 0.000 2.442 187 G HA2 0.455 4.461 3.960 0.076 0.000 0.249 187 G HA3 0.455 4.461 3.960 0.076 0.000 0.249 187 G C -0.455 174.447 174.900 0.003 0.000 1.263 187 G CA 0.655 45.761 45.100 0.011 0.000 0.846 187 G HN 0.430 nan 8.290 nan 0.000 0.555 188 D N 1.992 122.395 120.400 0.006 0.000 2.198 188 D HA 0.379 5.064 4.640 0.076 0.000 0.245 188 D C -1.304 174.992 176.300 -0.007 0.000 1.079 188 D CA -1.744 52.254 54.000 -0.004 0.000 0.854 188 D CB 2.084 42.882 40.800 -0.004 0.000 1.148 188 D HN 0.039 nan 8.370 nan 0.000 0.456 189 P HA -0.091 nan 4.420 nan 0.000 0.213 189 P C 1.331 178.615 177.300 -0.028 0.000 1.170 189 P CA 1.450 64.538 63.100 -0.020 0.000 0.902 189 P CB 0.042 31.727 31.700 -0.025 0.000 0.789 190 G N 0.105 108.885 108.800 -0.034 0.000 2.491 190 G HA2 -0.272 3.734 3.960 0.076 0.000 0.218 190 G HA3 -0.272 3.734 3.960 0.076 0.000 0.218 190 G C 1.514 176.370 174.900 -0.074 0.000 1.180 190 G CA 0.816 45.886 45.100 -0.050 0.000 0.774 190 G HN 0.207 nan 8.290 nan 0.000 0.562 191 E N 0.330 120.496 120.200 -0.057 0.000 2.118 191 E HA -0.107 4.288 4.350 0.076 0.000 0.195 191 E C 2.773 179.332 176.600 -0.068 0.000 0.992 191 E CA 1.473 57.833 56.400 -0.067 0.000 0.804 191 E CB -0.784 28.913 29.700 -0.004 0.000 0.741 191 E HN 0.372 nan 8.360 nan 0.000 0.458 192 T N 1.852 116.399 114.554 -0.012 0.000 2.746 192 T HA -0.079 4.317 4.350 0.076 0.000 0.267 192 T C 1.948 176.639 174.700 -0.016 0.000 1.039 192 T CA 0.715 62.835 62.100 0.034 0.000 1.142 192 T CB -0.173 68.713 68.868 0.029 0.000 0.866 192 T HN 0.122 nan 8.240 nan 0.000 0.444 193 L N 0.638 121.821 121.223 -0.066 0.000 2.622 193 L HA 0.069 4.454 4.340 0.076 0.000 0.233 193 L C 2.490 179.255 176.870 -0.175 0.000 1.156 193 L CA 0.555 55.345 54.840 -0.083 0.000 0.866 193 L CB -0.404 41.620 42.059 -0.059 0.000 0.980 193 L HN 0.184 nan 8.230 nan 0.000 0.448 194 R N -0.804 119.482 120.500 -0.356 0.000 2.189 194 R HA -0.048 4.337 4.340 0.076 0.000 0.218 194 R C 1.290 177.147 176.300 -0.737 0.000 1.074 194 R CA 1.168 56.882 56.100 -0.643 0.000 0.991 194 R CB 0.082 29.761 30.300 -1.035 0.000 0.883 194 R HN 0.287 nan 8.270 nan 0.000 0.457 195 F N -1.048 118.891 119.950 -0.019 0.000 2.640 195 F HA 0.372 4.948 4.527 0.081 0.000 0.285 195 F C 0.868 176.645 175.800 -0.039 0.000 1.031 195 F CA -0.694 57.291 58.000 -0.026 0.000 1.240 195 F CB -0.226 38.758 39.000 -0.026 0.000 1.011 195 F HN -0.194 nan 8.300 nan 0.000 0.656 196 A N 0.664 123.550 122.820 0.110 0.000 2.316 196 A HA 0.298 4.664 4.320 0.076 0.000 0.284 196 A C 0.844 178.399 177.584 -0.048 0.000 1.115 196 A CA -0.296 51.748 52.037 0.012 0.000 0.812 196 A CB 0.203 19.207 19.000 0.006 0.000 1.064 196 A HN 0.234 nan 8.150 nan 0.000 0.489 197 D N 0.416 120.730 120.400 -0.144 0.000 2.183 197 D HA 0.176 4.862 4.640 0.076 0.000 0.203 197 D C 0.670 176.928 176.300 -0.070 0.000 0.969 197 D CA 1.874 55.803 54.000 -0.119 0.000 0.842 197 D CB 0.247 40.879 40.800 -0.280 0.000 0.957 197 D HN 0.674 nan 8.370 nan 0.000 0.484 198 A N -0.094 122.647 122.820 -0.132 0.000 2.549 198 A HA 0.662 5.028 4.320 0.076 0.000 0.297 198 A C -1.270 176.295 177.584 -0.032 0.000 1.061 198 A CA -0.490 51.527 52.037 -0.033 0.000 0.690 198 A CB 1.912 20.933 19.000 0.036 0.000 1.287 198 A HN 0.041 nan 8.150 nan 0.000 0.402 199 A N 1.438 124.256 122.820 -0.004 0.000 2.305 199 A HA 0.739 5.105 4.320 0.076 0.000 0.322 199 A C -0.476 177.109 177.584 0.003 0.000 1.187 199 A CA -0.376 51.660 52.037 -0.002 0.000 0.825 199 A CB 0.194 19.193 19.000 -0.002 0.000 1.164 199 A HN 0.737 nan 8.150 nan 0.000 0.498 200 I N 2.482 123.052 120.570 0.001 0.000 2.331 200 I HA 0.398 4.614 4.170 0.076 0.000 0.292 200 I C -0.792 175.328 176.117 0.005 0.000 0.998 200 I CA -0.450 60.852 61.300 0.003 0.000 1.267 200 I CB 1.617 39.615 38.000 -0.004 0.000 1.386 200 I HN 0.282 nan 8.210 nan 0.000 0.476 201 V N 5.749 125.669 119.914 0.009 0.000 2.577 201 V HA 0.553 4.719 4.120 0.076 0.000 0.303 201 V C 0.486 176.589 176.094 0.015 0.000 1.042 201 V CA -0.315 61.982 62.300 -0.004 0.000 0.872 201 V CB 1.400 33.212 31.823 -0.019 0.000 0.998 201 V HN 0.956 nan 8.190 nan 0.000 0.423 202 G N 3.104 111.894 108.800 -0.017 0.000 2.508 202 G HA2 0.127 4.133 3.960 0.076 0.000 0.217 202 G HA3 0.127 4.133 3.960 0.076 0.000 0.217 202 G C 1.082 175.690 174.900 -0.487 0.000 2.004 202 G CA -0.133 44.968 45.100 0.002 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.574 120.604 120.500 -0.784 0.000 2.119 203 R HA -0.103 4.283 4.340 0.076 0.000 0.246 203 R C 2.841 178.844 176.300 -0.494 0.000 1.146 203 R CA 1.726 57.246 56.100 -0.965 0.000 0.962 203 R CB -0.483 29.519 30.300 -0.497 0.000 0.863 203 R HN 0.304 nan 8.270 nan 0.000 0.442 204 S N 0.237 115.771 115.700 -0.277 0.000 2.420 204 S HA -0.125 4.391 4.470 0.076 0.000 0.237 204 S C 1.775 176.293 174.600 -0.138 0.000 1.023 204 S CA 1.111 59.214 58.200 -0.162 0.000 0.991 204 S CB -0.089 63.046 63.200 -0.108 0.000 0.792 204 S HN 0.268 nan 8.310 nan 0.000 0.488 205 I N -0.413 120.068 120.570 -0.149 0.000 2.900 205 I HA -0.001 4.214 4.170 0.076 0.000 0.251 205 I C 2.059 178.179 176.117 0.006 0.000 1.102 205 I CA 0.459 61.724 61.300 -0.058 0.000 1.457 205 I CB -0.350 37.645 38.000 -0.008 0.000 1.285 205 I HN 0.358 nan 8.210 nan 0.000 0.459 206 Y N 0.994 121.296 120.300 0.003 0.000 2.571 206 Y HA 0.111 4.706 4.550 0.075 0.000 0.294 206 Y C 1.675 177.583 175.900 0.013 0.000 1.141 206 Y CA 0.795 58.902 58.100 0.012 0.000 1.308 206 Y CB -0.891 37.583 38.460 0.024 0.000 1.002 206 Y HN 0.068 nan 8.280 nan 0.000 0.551 207 L N 0.364 121.591 121.223 0.007 0.000 2.616 207 L HA 0.451 4.837 4.340 0.076 0.000 0.229 207 L C 1.350 178.228 176.870 0.013 0.000 1.110 207 L CA -0.113 54.751 54.840 0.041 0.000 0.884 207 L CB -0.242 41.781 42.059 -0.060 0.000 1.115 207 L HN 0.264 nan 8.230 nan 0.000 0.481 208 A N 0.168 122.984 122.820 -0.006 0.000 2.386 208 A HA 0.063 4.428 4.320 0.076 0.000 0.248 208 A C 0.577 178.170 177.584 0.014 0.000 1.082 208 A CA -0.197 51.836 52.037 -0.007 0.000 0.789 208 A CB 0.253 19.239 19.000 -0.023 0.000 1.025 208 A HN 0.238 nan 8.150 nan 0.000 0.490 209 D N 0.160 120.564 120.400 0.008 0.000 2.149 209 D HA -0.089 4.597 4.640 0.076 0.000 0.198 209 D C 0.421 176.731 176.300 0.017 0.000 0.990 209 D CA 1.765 55.774 54.000 0.014 0.000 0.839 209 D CB 0.086 40.891 40.800 0.008 0.000 0.948 209 D HN 0.453 nan 8.370 nan 0.000 0.460 210 N N -0.852 117.854 118.700 0.010 0.000 2.716 210 N HA 0.166 4.952 4.740 0.076 0.000 0.253 210 N C -2.298 173.217 175.510 0.007 0.000 1.170 210 N CA -1.910 51.148 53.050 0.013 0.000 0.807 210 N CB 1.425 39.918 38.487 0.009 0.000 1.183 210 N HN -0.254 nan 8.380 nan 0.000 0.524 211 P HA -0.130 nan 4.420 nan 0.000 0.216 211 P C 1.027 178.327 177.300 0.001 0.000 1.153 211 P CA 1.468 64.579 63.100 0.018 0.000 0.858 211 P CB 0.376 32.104 31.700 0.047 0.000 0.789 212 A N -0.133 122.709 122.820 0.036 0.000 1.883 212 A HA -0.151 4.215 4.320 0.076 0.000 0.217 212 A C 2.330 179.874 177.584 -0.066 0.000 1.186 212 A CA 2.247 54.332 52.037 0.079 0.000 0.624 212 A CB -1.614 17.489 19.000 0.172 0.000 0.822 212 A HN 0.210 nan 8.150 nan 0.000 0.444 213 A N -0.391 122.405 122.820 -0.041 0.000 1.930 213 A HA 0.236 4.601 4.320 0.076 0.000 0.217 213 A C 2.466 179.975 177.584 -0.126 0.000 1.175 213 A CA 1.862 53.853 52.037 -0.077 0.000 0.627 213 A CB -0.886 18.096 19.000 -0.031 0.000 0.815 213 A HN 1.000 nan 8.150 nan 0.000 0.443 214 A N 0.042 122.800 122.820 -0.103 0.000 1.877 214 A HA 0.168 4.534 4.320 0.076 0.000 0.216 214 A C 2.517 180.006 177.584 -0.158 0.000 1.186 214 A CA 2.057 54.031 52.037 -0.104 0.000 0.620 214 A CB -1.056 17.901 19.000 -0.072 0.000 0.822 214 A HN 1.018 nan 8.150 nan 0.000 0.443 215 A N -0.139 122.554 122.820 -0.212 0.000 1.902 215 A HA 0.150 4.516 4.320 0.076 0.000 0.217 215 A C 2.510 179.812 177.584 -0.470 0.000 1.181 215 A CA 2.163 54.025 52.037 -0.292 0.000 0.623 215 A CB -1.044 17.787 19.000 -0.282 0.000 0.818 215 A HN 1.082 nan 8.150 nan 0.000 0.443 216 A N -0.510 121.895 122.820 -0.691 0.000 1.933 216 A HA 0.118 4.484 4.320 0.076 0.000 0.218 216 A C 2.396 179.826 177.584 -0.258 0.000 1.175 216 A CA 1.933 53.605 52.037 -0.608 0.000 0.628 216 A CB -1.348 17.372 19.000 -0.467 0.000 0.814 216 A HN 0.725 nan 8.150 nan 0.000 0.444 217 G N 0.026 108.711 108.800 -0.193 0.000 2.418 217 G HA2 -0.178 3.828 3.960 0.076 0.000 0.217 217 G HA3 -0.178 3.828 3.960 0.076 0.000 0.217 217 G C 1.522 176.364 174.900 -0.097 0.000 1.158 217 G CA 1.114 46.147 45.100 -0.113 0.000 0.771 217 G HN 0.481 nan 8.290 nan 0.000 0.545 218 I N 0.531 121.034 120.570 -0.110 0.000 2.226 218 I HA -0.121 4.095 4.170 0.076 0.000 0.245 218 I C 2.631 178.707 176.117 -0.068 0.000 1.100 218 I CA 0.812 62.064 61.300 -0.080 0.000 1.374 218 I CB -0.174 37.780 38.000 -0.078 0.000 1.057 218 I HN 0.145 nan 8.210 nan 0.000 0.413 219 I N 0.467 120.983 120.570 -0.089 0.000 2.315 219 I HA -0.256 3.959 4.170 0.076 0.000 0.248 219 I C 2.540 178.638 176.117 -0.032 0.000 1.117 219 I CA 1.178 62.449 61.300 -0.049 0.000 1.404 219 I CB -0.303 37.671 38.000 -0.043 0.000 1.071 219 I HN 0.214 nan 8.210 nan 0.000 0.419 220 E N 1.231 121.404 120.200 -0.046 0.000 2.204 220 E HA -0.187 4.208 4.350 0.076 0.000 0.194 220 E C 2.162 178.747 176.600 -0.024 0.000 0.989 220 E CA 1.564 57.948 56.400 -0.027 0.000 0.824 220 E CB -0.125 29.556 29.700 -0.032 0.000 0.756 220 E HN 0.487 nan 8.360 nan 0.000 0.477 221 S N -0.067 115.613 115.700 -0.032 0.000 2.481 221 S HA -0.087 4.429 4.470 0.076 0.000 0.231 221 S C 1.611 176.196 174.600 -0.025 0.000 0.996 221 S CA 0.731 58.914 58.200 -0.028 0.000 0.942 221 S CB -0.561 62.620 63.200 -0.033 0.000 0.768 221 S HN 0.501 nan 8.310 nan 0.000 0.520 222 I N -2.658 117.899 120.570 -0.023 0.000 3.707 222 I HA 0.488 4.704 4.170 0.076 0.000 0.330 222 I C 1.330 177.440 176.117 -0.011 0.000 1.572 222 I CA -0.661 60.627 61.300 -0.020 0.000 1.104 222 I CB 0.238 38.226 38.000 -0.020 0.000 1.240 222 I HN -0.015 nan 8.210 nan 0.000 0.475 223 K N 1.804 122.199 120.400 -0.008 0.000 2.074 223 K HA -0.199 4.167 4.320 0.076 0.000 0.209 223 K C 1.079 177.679 176.600 -0.000 0.000 1.048 223 K CA 2.391 58.679 56.287 0.001 0.000 0.926 223 K CB 0.069 32.571 32.500 0.002 0.000 0.713 223 K HN 0.385 nan 8.250 nan 0.000 0.444 224 D N 0.400 120.796 120.400 -0.006 0.000 2.348 224 D HA -0.005 4.681 4.640 0.076 0.000 0.216 224 D C 0.641 176.935 176.300 -0.010 0.000 0.970 224 D CA 0.634 54.629 54.000 -0.008 0.000 0.889 224 D CB 0.086 40.878 40.800 -0.012 0.000 0.912 224 D HN 0.205 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.216 121.223 -0.012 0.000 2.949 225 L HA 0.000 4.386 4.340 0.076 0.000 0.249 225 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 225 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502