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 1pvr_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRLAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLSN SALGGIFGAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL XXXTGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.707 174.700 0.012 0.000 1.109 19 T CA 0.000 62.103 62.100 0.005 0.000 1.349 19 T CB 0.000 68.871 68.868 0.006 0.000 0.612 20 S N 0.331 116.035 115.700 0.007 0.000 2.422 20 S HA -0.261 4.209 4.470 0.000 0.000 0.241 20 S C 1.361 175.977 174.600 0.026 0.000 1.076 20 S CA 2.631 60.841 58.200 0.016 0.000 1.066 20 S CB -0.933 62.273 63.200 0.009 0.000 0.890 20 S HN 0.726 nan 8.310 nan 0.000 0.465 21 D N 0.463 120.876 120.400 0.021 0.000 2.077 21 D HA -0.041 4.599 4.640 0.000 0.000 0.196 21 D C 2.059 178.378 176.300 0.032 0.000 0.986 21 D CA 1.384 55.399 54.000 0.025 0.000 0.829 21 D CB -0.654 40.158 40.800 0.020 0.000 0.983 21 D HN 0.646 nan 8.370 nan 0.000 0.453 22 E N 0.104 120.322 120.200 0.030 0.000 2.049 22 E HA -0.173 4.177 4.350 0.000 0.000 0.198 22 E C 2.184 178.812 176.600 0.047 0.000 1.007 22 E CA 1.058 57.480 56.400 0.036 0.000 0.809 22 E CB -0.016 29.702 29.700 0.031 0.000 0.749 22 E HN -0.033 nan 8.360 nan 0.000 0.450 23 V N 1.074 121.019 119.914 0.051 0.000 2.324 23 V HA -0.293 3.827 4.120 0.000 0.000 0.250 23 V C 2.560 178.699 176.094 0.074 0.000 1.060 23 V CA 1.975 64.320 62.300 0.075 0.000 1.042 23 V CB -0.543 31.338 31.823 0.097 0.000 0.650 23 V HN 0.303 nan 8.190 nan 0.000 0.450 24 R N -0.155 120.381 120.500 0.060 0.000 2.120 24 R HA -0.189 4.151 4.340 0.000 0.000 0.234 24 R C 2.412 178.743 176.300 0.052 0.000 1.123 24 R CA 1.764 57.893 56.100 0.048 0.000 0.975 24 R CB -0.210 30.113 30.300 0.039 0.000 0.866 24 R HN 0.489 nan 8.270 nan 0.000 0.446 25 K N 0.338 120.771 120.400 0.055 0.000 2.031 25 K HA -0.091 4.229 4.320 0.000 0.000 0.205 25 K C 1.608 178.253 176.600 0.075 0.000 1.049 25 K CA 1.530 57.854 56.287 0.061 0.000 0.939 25 K CB -0.105 32.426 32.500 0.052 0.000 0.717 25 K HN 0.245 nan 8.250 nan 0.000 0.438 26 N N 0.621 119.365 118.700 0.072 0.000 2.061 26 N HA -0.194 4.546 4.740 0.000 0.000 0.193 26 N C 1.694 177.262 175.510 0.098 0.000 1.030 26 N CA 1.012 54.111 53.050 0.081 0.000 0.856 26 N CB -0.037 38.493 38.487 0.072 0.000 1.023 26 N HN 0.036 nan 8.380 nan 0.000 0.424 27 L N 0.516 121.788 121.223 0.082 0.000 2.093 27 L HA 0.015 4.355 4.340 0.000 0.000 0.208 27 L C 2.157 179.118 176.870 0.152 0.000 1.085 27 L CA 1.379 56.271 54.840 0.087 0.000 0.755 27 L CB -0.687 41.380 42.059 0.014 0.000 0.904 27 L HN 0.254 nan 8.230 nan 0.000 0.435 28 M N -1.009 118.669 119.600 0.129 0.000 2.229 28 M HA -0.192 4.288 4.480 0.000 0.000 0.264 28 M C 1.564 177.982 176.300 0.196 0.000 1.063 28 M CA 1.348 56.748 55.300 0.167 0.000 1.114 28 M CB -0.123 32.546 32.600 0.114 0.000 1.387 28 M HN 0.100 nan 8.290 nan 0.000 0.420 29 D N -0.482 120.011 120.400 0.155 0.000 2.219 29 D HA -0.149 4.491 4.640 0.000 0.000 0.205 29 D C 1.820 178.238 176.300 0.196 0.000 0.970 29 D CA 1.001 55.087 54.000 0.143 0.000 0.851 29 D CB -0.042 40.826 40.800 0.114 0.000 0.943 29 D HN 0.392 nan 8.370 nan 0.000 0.488 30 M N -0.995 118.759 119.600 0.258 0.000 2.160 30 M HA -0.087 4.393 4.480 0.000 0.000 0.264 30 M C 1.839 178.433 176.300 0.491 0.000 1.073 30 M CA 0.861 56.387 55.300 0.377 0.000 1.142 30 M CB -0.042 32.748 32.600 0.317 0.000 1.358 30 M HN -0.046 nan 8.290 nan 0.000 0.422 31 F N 0.959 121.077 119.950 0.279 0.000 2.202 31 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 31 F C 2.388 178.220 175.800 0.054 0.000 1.082 31 F CA 1.632 59.706 58.000 0.124 0.000 1.313 31 F CB -0.443 38.572 39.000 0.024 0.000 1.024 31 F HN 0.074 nan 8.300 nan 0.000 0.495 32 R N 0.088 120.570 120.500 -0.030 0.000 2.073 32 R HA -0.134 4.206 4.340 0.000 0.000 0.234 32 R C 0.414 176.630 176.300 -0.139 0.000 1.134 32 R CA 1.735 57.750 56.100 -0.141 0.000 0.952 32 R CB -0.345 29.955 30.300 0.000 0.000 0.850 32 R HN 0.193 nan 8.270 nan 0.000 0.433 33 D N 0.015 120.419 120.400 0.006 0.000 3.058 33 D HA 0.070 4.710 4.640 0.000 0.000 0.272 33 D C 0.675 177.065 176.300 0.150 0.000 1.350 33 D CA -0.091 53.926 54.000 0.028 0.000 0.863 33 D CB 0.489 41.307 40.800 0.030 0.000 1.064 33 D HN 0.121 nan 8.370 nan 0.000 0.488 34 R N 0.196 120.754 120.500 0.098 0.000 2.159 34 R HA -0.247 4.093 4.340 0.000 0.000 0.252 34 R C 1.603 178.180 176.300 0.462 0.000 1.144 34 R CA 1.663 57.919 56.100 0.260 0.000 0.961 34 R CB 0.142 30.237 30.300 -0.342 0.000 0.877 34 R HN 0.049 nan 8.270 nan 0.000 0.444 35 Q N -0.735 119.147 119.800 0.137 0.000 2.439 35 Q HA -0.029 4.311 4.340 0.000 0.000 0.211 35 Q C 1.660 177.672 176.000 0.019 0.000 0.978 35 Q CA 1.323 57.177 55.803 0.085 0.000 0.897 35 Q CB -0.090 28.648 28.738 0.000 0.000 0.956 35 Q HN 0.440 nan 8.270 nan 0.000 0.483 36 A N -0.903 121.856 122.820 -0.101 0.000 2.121 36 A HA -0.014 4.306 4.320 0.000 0.000 0.218 36 A C 0.112 177.335 177.584 -0.602 0.000 1.154 36 A CA 0.716 52.496 52.037 -0.427 0.000 0.679 36 A CB -0.162 18.427 19.000 -0.685 0.000 0.795 36 A HN 0.237 nan 8.150 nan 0.000 0.458 37 F N -1.351 118.688 119.950 0.149 0.000 2.575 37 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 37 F C 0.898 176.783 175.800 0.143 0.000 1.056 37 F CA -0.814 57.245 58.000 0.098 0.000 0.964 37 F CB 1.149 40.125 39.000 -0.039 0.000 1.258 37 F HN -0.086 nan 8.300 nan 0.000 0.484 38 S N 0.929 116.798 115.700 0.282 0.000 2.568 38 S HA 0.020 4.490 4.470 0.000 0.000 0.282 38 S C 1.278 176.017 174.600 0.233 0.000 1.338 38 S CA -0.198 58.125 58.200 0.206 0.000 1.045 38 S CB 0.473 63.792 63.200 0.198 0.000 0.873 38 S HN 0.798 nan 8.310 nan 0.000 0.516 39 E N 3.120 123.370 120.200 0.084 0.000 2.118 39 E HA -0.285 4.065 4.350 0.000 0.000 0.195 39 E C 1.301 177.919 176.600 0.031 0.000 0.992 39 E CA 2.011 58.431 56.400 0.033 0.000 0.804 39 E CB -0.769 28.813 29.700 -0.198 0.000 0.741 39 E HN 0.962 nan 8.360 nan 0.000 0.458 40 H N 0.710 119.873 119.070 0.156 0.000 2.389 40 H HA -0.014 4.542 4.556 0.000 0.000 0.299 40 H C 2.197 177.577 175.328 0.087 0.000 1.081 40 H CA 1.902 58.015 56.048 0.109 0.000 1.345 40 H CB -0.097 29.708 29.762 0.073 0.000 1.393 40 H HN 0.122 nan 8.280 nan 0.000 0.520 41 T N -0.210 114.445 114.554 0.168 0.000 2.720 41 T HA -0.217 4.133 4.350 0.000 0.000 0.268 41 T C 1.448 176.093 174.700 -0.092 0.000 1.037 41 T CA 1.470 63.569 62.100 -0.001 0.000 1.144 41 T CB -0.376 68.457 68.868 -0.059 0.000 0.864 41 T HN 0.458 nan 8.240 nan 0.000 0.444 42 W N 1.643 122.963 121.300 0.033 0.000 2.381 42 W HA -0.002 4.658 4.660 0.000 0.000 0.301 42 W C 2.529 179.056 176.519 0.013 0.000 1.205 42 W CA 0.903 58.255 57.345 0.011 0.000 1.285 42 W CB -0.109 29.376 29.460 0.040 0.000 1.133 42 W HN 0.176 nan 8.180 nan 0.000 0.521 43 K N -0.253 120.303 120.400 0.260 0.000 2.063 43 K HA -0.245 4.075 4.320 0.000 0.000 0.208 43 K C 1.820 178.485 176.600 0.108 0.000 1.048 43 K CA 1.708 58.098 56.287 0.172 0.000 0.928 43 K CB -0.305 32.298 32.500 0.172 0.000 0.713 43 K HN 0.021 nan 8.250 nan 0.000 0.442 44 M N 0.799 120.443 119.600 0.073 0.000 2.236 44 M HA -0.053 4.427 4.480 0.000 0.000 0.266 44 M C 2.161 178.437 176.300 -0.041 0.000 1.070 44 M CA 0.746 56.049 55.300 0.004 0.000 1.137 44 M CB -1.064 31.529 32.600 -0.010 0.000 1.378 44 M HN 0.257 nan 8.290 nan 0.000 0.426 45 L N 0.944 122.136 121.223 -0.051 0.000 1.989 45 L HA -0.175 4.165 4.340 0.000 0.000 0.211 45 L C 1.959 178.825 176.870 -0.008 0.000 1.071 45 L CA 1.916 56.708 54.840 -0.080 0.000 0.749 45 L CB -1.099 40.852 42.059 -0.181 0.000 0.890 45 L HN 0.153 nan 8.230 nan 0.000 0.431 46 L N -0.614 120.648 121.223 0.065 0.000 2.131 46 L HA -0.106 4.234 4.340 0.000 0.000 0.210 46 L C 2.816 179.689 176.870 0.005 0.000 1.092 46 L CA 1.862 56.734 54.840 0.054 0.000 0.759 46 L CB -1.788 40.331 42.059 0.100 0.000 0.903 46 L HN 0.428 nan 8.230 nan 0.000 0.435 47 S N -0.914 114.788 115.700 0.003 0.000 2.368 47 S HA -0.111 4.359 4.470 0.000 0.000 0.224 47 S C 2.055 176.629 174.600 -0.044 0.000 1.029 47 S CA 1.210 59.405 58.200 -0.009 0.000 0.988 47 S CB -0.055 63.145 63.200 0.001 0.000 0.838 47 S HN 0.185 nan 8.310 nan 0.000 0.462 48 V N 0.983 120.824 119.914 -0.123 0.000 2.307 48 V HA -0.191 3.929 4.120 0.000 0.000 0.245 48 V C 2.629 178.729 176.094 0.009 0.000 1.045 48 V CA 1.780 63.972 62.300 -0.180 0.000 1.024 48 V CB -1.111 30.571 31.823 -0.235 0.000 0.651 48 V HN 0.630 nan 8.190 nan 0.000 0.449 49 C N -0.397 118.897 119.300 -0.010 0.000 2.401 49 C HA -0.201 4.259 4.460 0.000 0.000 0.276 49 C C 2.956 177.856 174.990 -0.149 0.000 1.233 49 C CA 1.418 60.410 59.018 -0.044 0.000 1.753 49 C CB -1.147 26.521 27.740 -0.120 0.000 2.029 49 C HN 0.506 nan 8.230 nan 0.000 0.478 50 R N 0.505 120.944 120.500 -0.101 0.000 2.080 50 R HA -0.146 4.194 4.340 0.000 0.000 0.236 50 R C 2.593 178.885 176.300 -0.014 0.000 1.137 50 R CA 1.914 57.957 56.100 -0.094 0.000 0.943 50 R CB -0.554 29.725 30.300 -0.034 0.000 0.846 50 R HN 0.488 nan 8.270 nan 0.000 0.431 51 S N -0.187 115.578 115.700 0.109 0.000 2.351 51 S HA -0.212 4.258 4.470 0.000 0.000 0.220 51 S C 1.556 176.313 174.600 0.262 0.000 1.035 51 S CA 1.405 59.769 58.200 0.274 0.000 1.031 51 S CB -0.500 62.987 63.200 0.478 0.000 0.928 51 S HN 0.588 nan 8.310 nan 0.000 0.433 52 W N 2.019 123.249 121.300 -0.116 0.000 2.311 52 W HA -0.262 4.398 4.660 0.000 0.000 0.326 52 W C 2.359 178.794 176.519 -0.141 0.000 1.239 52 W CA 1.500 58.582 57.345 -0.438 0.000 1.258 52 W CB -0.929 28.331 29.460 -0.333 0.000 1.165 52 W HN 0.438 nan 8.180 nan 0.000 0.466 53 A N 1.236 123.899 122.820 -0.261 0.000 1.927 53 A HA -0.232 4.088 4.320 0.000 0.000 0.220 53 A C 2.123 179.537 177.584 -0.283 0.000 1.185 53 A CA 3.209 54.957 52.037 -0.482 0.000 0.639 53 A CB -1.452 17.120 19.000 -0.712 0.000 0.820 53 A HN 0.496 nan 8.150 nan 0.000 0.451 54 A N -1.631 121.108 122.820 -0.134 0.000 1.858 54 A HA -0.166 4.154 4.320 0.000 0.000 0.216 54 A C 2.019 179.574 177.584 -0.049 0.000 1.190 54 A CA 1.638 53.642 52.037 -0.056 0.000 0.617 54 A CB -1.071 17.956 19.000 0.046 0.000 0.827 54 A HN 0.886 nan 8.150 nan 0.000 0.443 55 W N 0.218 121.402 121.300 -0.193 0.000 2.338 55 W HA -0.260 4.400 4.660 0.000 0.000 0.304 55 W C 2.365 178.684 176.519 -0.333 0.000 1.212 55 W CA 1.964 59.153 57.345 -0.261 0.000 1.264 55 W CB -0.671 28.675 29.460 -0.189 0.000 1.142 55 W HN 0.378 nan 8.180 nan 0.000 0.512 56 C N 0.323 119.474 119.300 -0.248 0.000 2.413 56 C HA -0.203 4.257 4.460 0.000 0.000 0.276 56 C C 2.710 177.487 174.990 -0.355 0.000 1.248 56 C CA 1.710 60.480 59.018 -0.413 0.000 1.742 56 C CB -1.387 26.065 27.740 -0.480 0.000 2.017 56 C HN 0.423 nan 8.230 nan 0.000 0.481 57 K N 0.077 120.318 120.400 -0.263 0.000 2.148 57 K HA -0.135 4.185 4.320 0.000 0.000 0.204 57 K C 1.848 178.309 176.600 -0.231 0.000 1.050 57 K CA 0.989 57.157 56.287 -0.199 0.000 0.942 57 K CB -0.260 32.153 32.500 -0.145 0.000 0.724 57 K HN 0.312 nan 8.250 nan 0.000 0.446 58 L N 1.398 122.441 121.223 -0.301 0.000 2.141 58 L HA -0.094 4.246 4.340 0.000 0.000 0.209 58 L C 0.853 177.499 176.870 -0.373 0.000 1.094 58 L CA 1.614 56.267 54.840 -0.313 0.000 0.763 58 L CB -0.114 41.729 42.059 -0.360 0.000 0.908 58 L HN 0.219 nan 8.230 nan 0.000 0.437 59 N N -0.285 118.102 118.700 -0.521 0.000 2.234 59 N HA 0.033 4.773 4.740 0.000 0.000 0.227 59 N C -0.324 174.991 175.510 -0.325 0.000 1.151 59 N CA 0.062 52.822 53.050 -0.484 0.000 0.865 59 N CB -0.119 37.896 38.487 -0.786 0.000 1.066 59 N HN 0.341 nan 8.380 nan 0.000 0.515 60 N N 1.862 120.407 118.700 -0.259 0.000 2.671 60 N HA -0.179 4.561 4.740 0.000 0.000 0.261 60 N C -1.196 174.223 175.510 -0.152 0.000 1.053 60 N CA 0.517 53.466 53.050 -0.167 0.000 0.732 60 N CB -0.227 38.187 38.487 -0.122 0.000 0.887 60 N HN 0.167 nan 8.380 nan 0.000 0.546 61 R N 1.448 121.844 120.500 -0.173 0.000 2.750 61 R HA 0.285 4.625 4.340 0.000 0.000 0.281 61 R C -0.166 176.103 176.300 -0.052 0.000 0.972 61 R CA -0.782 55.254 56.100 -0.107 0.000 0.912 61 R CB 1.168 31.397 30.300 -0.119 0.000 1.187 61 R HN 0.253 nan 8.270 nan 0.000 0.464 62 K N 2.967 123.373 120.400 0.011 0.000 2.349 62 K HA 0.058 4.378 4.320 0.000 0.000 0.289 62 K C 1.068 177.739 176.600 0.119 0.000 1.064 62 K CA -0.337 55.981 56.287 0.052 0.000 0.947 62 K CB 0.443 32.958 32.500 0.024 0.000 1.007 62 K HN 0.705 nan 8.250 nan 0.000 0.478 63 W N 5.839 127.137 121.300 -0.003 0.000 2.699 63 W HA 0.037 4.697 4.660 -0.000 0.000 0.249 63 W C -0.928 175.934 176.519 0.572 0.000 1.280 63 W CA -0.242 57.145 57.345 0.071 0.000 1.345 63 W CB -0.173 29.185 29.460 -0.170 0.000 1.128 63 W HN 0.434 nan 8.180 nan 0.000 0.642 64 F N 2.032 121.748 119.950 -0.390 0.000 2.652 64 F HA 0.449 4.976 4.527 0.000 0.000 0.320 64 F C -2.680 172.936 175.800 -0.308 0.000 1.115 64 F CA -2.091 55.630 58.000 -0.465 0.000 1.053 64 F CB 0.549 38.807 39.000 -1.238 0.000 1.297 64 F HN -0.390 nan 8.300 nan 0.000 0.471 65 P HA 0.401 nan 4.420 nan 0.000 0.272 65 P C -1.089 176.176 177.300 -0.058 0.000 1.223 65 P CA -0.182 62.449 63.100 -0.782 0.000 0.784 65 P CB 0.850 32.199 31.700 -0.585 0.000 0.923 66 A N 2.122 125.117 122.820 0.291 0.000 2.340 66 A HA 0.297 4.617 4.320 0.000 0.000 0.268 66 A C 0.053 177.698 177.584 0.102 0.000 1.100 66 A CA -0.341 51.889 52.037 0.323 0.000 0.803 66 A CB 0.183 19.348 19.000 0.275 0.000 1.043 66 A HN 0.441 nan 8.150 nan 0.000 0.488 67 E N 2.515 122.832 120.200 0.195 0.000 2.156 67 E HA 0.230 4.580 4.350 0.000 0.000 0.279 67 E C -1.914 174.748 176.600 0.103 0.000 0.965 67 E CA -1.819 54.645 56.400 0.107 0.000 0.789 67 E CB 1.212 30.988 29.700 0.127 0.000 1.098 67 E HN 0.318 nan 8.360 nan 0.000 0.397 68 P HA -0.247 nan 4.420 nan 0.000 0.219 68 P C 1.098 178.433 177.300 0.058 0.000 1.161 68 P CA 1.443 64.543 63.100 0.001 0.000 0.909 68 P CB 0.421 32.113 31.700 -0.013 0.000 0.793 69 E N -0.582 119.668 120.200 0.083 0.000 2.097 69 E HA -0.201 4.149 4.350 0.000 0.000 0.196 69 E C 1.680 178.398 176.600 0.197 0.000 1.000 69 E CA 1.317 57.787 56.400 0.115 0.000 0.804 69 E CB -0.911 28.851 29.700 0.103 0.000 0.740 69 E HN 0.342 nan 8.360 nan 0.000 0.454 70 D N 0.012 120.578 120.400 0.276 0.000 2.144 70 D HA -0.085 4.555 4.640 0.000 0.000 0.200 70 D C 2.103 178.678 176.300 0.459 0.000 0.978 70 D CA 0.491 54.776 54.000 0.476 0.000 0.833 70 D CB -0.084 41.054 40.800 0.564 0.000 0.961 70 D HN 0.007 nan 8.370 nan 0.000 0.470 71 V N 0.741 120.839 119.914 0.305 0.000 2.427 71 V HA -0.170 3.950 4.120 0.000 0.000 0.248 71 V C 2.518 178.640 176.094 0.047 0.000 1.051 71 V CA 1.272 63.609 62.300 0.061 0.000 1.048 71 V CB -0.370 31.358 31.823 -0.158 0.000 0.666 71 V HN 0.125 nan 8.190 nan 0.000 0.456 72 R N 0.156 120.688 120.500 0.053 0.000 2.073 72 R HA -0.201 4.139 4.340 0.000 0.000 0.234 72 R C 2.057 178.379 176.300 0.036 0.000 1.134 72 R CA 2.131 58.250 56.100 0.031 0.000 0.952 72 R CB -0.343 29.986 30.300 0.048 0.000 0.850 72 R HN 0.478 nan 8.270 nan 0.000 0.433 73 D N -0.571 119.886 120.400 0.094 0.000 2.144 73 D HA -0.198 4.442 4.640 0.000 0.000 0.199 73 D C 1.545 177.787 176.300 -0.096 0.000 0.984 73 D CA 1.065 55.151 54.000 0.142 0.000 0.834 73 D CB -0.380 40.687 40.800 0.445 0.000 0.955 73 D HN 0.275 nan 8.370 nan 0.000 0.465 74 Y N 1.409 121.349 120.300 -0.600 0.000 2.145 74 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 74 Y C 2.117 177.873 175.900 -0.241 0.000 1.145 74 Y CA 1.227 58.852 58.100 -0.792 0.000 1.148 74 Y CB -0.501 37.682 38.460 -0.461 0.000 0.981 74 Y HN -0.075 nan 8.280 nan 0.000 0.507 75 L N -0.683 120.384 121.223 -0.260 0.000 2.017 75 L HA -0.262 4.078 4.340 0.000 0.000 0.208 75 L C 2.527 179.266 176.870 -0.218 0.000 1.073 75 L CA 1.497 56.166 54.840 -0.285 0.000 0.745 75 L CB -0.939 41.033 42.059 -0.145 0.000 0.894 75 L HN 0.245 nan 8.230 nan 0.000 0.432 76 L N -1.204 119.958 121.223 -0.103 0.000 2.079 76 L HA -0.284 4.056 4.340 0.000 0.000 0.210 76 L C 2.702 179.555 176.870 -0.029 0.000 1.081 76 L CA 1.437 56.251 54.840 -0.044 0.000 0.752 76 L CB -0.714 41.360 42.059 0.025 0.000 0.896 76 L HN 0.241 nan 8.230 nan 0.000 0.433 77 Y N 0.580 120.796 120.300 -0.141 0.000 2.145 77 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 77 Y C 2.292 178.089 175.900 -0.173 0.000 1.145 77 Y CA 1.454 59.505 58.100 -0.081 0.000 1.148 77 Y CB -0.276 38.159 38.460 -0.042 0.000 0.981 77 Y HN -0.016 nan 8.280 nan 0.000 0.507 78 L N 0.315 121.256 121.223 -0.469 0.000 1.989 78 L HA -0.296 4.044 4.340 0.000 0.000 0.211 78 L C 2.754 179.386 176.870 -0.397 0.000 1.071 78 L CA 2.113 56.611 54.840 -0.570 0.000 0.749 78 L CB -0.863 40.829 42.059 -0.611 0.000 0.890 78 L HN 0.351 nan 8.230 nan 0.000 0.431 79 Q N 0.140 119.773 119.800 -0.279 0.000 2.077 79 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 79 Q C 2.215 178.113 176.000 -0.169 0.000 0.989 79 Q CA 2.087 57.776 55.803 -0.189 0.000 0.853 79 Q CB -0.130 28.531 28.738 -0.130 0.000 0.907 79 Q HN 0.522 nan 8.270 nan 0.000 0.418 80 A N 0.896 123.618 122.820 -0.164 0.000 2.024 80 A HA -0.161 4.159 4.320 0.000 0.000 0.220 80 A C 1.935 179.416 177.584 -0.172 0.000 1.164 80 A CA 1.266 53.227 52.037 -0.126 0.000 0.643 80 A CB -0.436 18.526 19.000 -0.065 0.000 0.806 80 A HN 0.362 nan 8.150 nan 0.000 0.451 81 R N -1.316 119.012 120.500 -0.287 0.000 2.280 81 R HA 0.076 4.416 4.340 0.000 0.000 0.207 81 R C 1.191 177.386 176.300 -0.175 0.000 1.043 81 R CA 0.575 56.515 56.100 -0.268 0.000 1.006 81 R CB -0.272 29.793 30.300 -0.390 0.000 0.885 81 R HN 0.740 nan 8.270 nan 0.000 0.467 82 G N 1.367 110.072 108.800 -0.159 0.000 2.171 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 82 G C -0.007 174.822 174.900 -0.119 0.000 1.039 82 G CA -0.202 44.828 45.100 -0.116 0.000 0.759 82 G HN 0.135 nan 8.290 nan 0.000 0.501 83 L N -0.083 121.048 121.223 -0.154 0.000 2.439 83 L HA 0.736 5.076 4.340 0.000 0.000 0.259 83 L C 1.280 178.077 176.870 -0.122 0.000 1.129 83 L CA -0.554 54.199 54.840 -0.145 0.000 0.803 83 L CB 1.029 42.968 42.059 -0.201 0.000 1.161 83 L HN 0.340 nan 8.230 nan 0.000 0.462 84 A N 1.057 123.819 122.820 -0.097 0.000 2.407 84 A HA 0.248 4.568 4.320 0.000 0.000 0.248 84 A C 1.157 178.693 177.584 -0.079 0.000 1.082 84 A CA -0.454 51.538 52.037 -0.073 0.000 0.785 84 A CB 0.626 19.595 19.000 -0.051 0.000 1.020 84 A HN 0.587 nan 8.150 nan 0.000 0.489 85 V N 2.439 122.315 119.914 -0.064 0.000 2.324 85 V HA -0.242 3.878 4.120 0.000 0.000 0.250 85 V C 2.471 178.537 176.094 -0.048 0.000 1.060 85 V CA 2.313 64.577 62.300 -0.060 0.000 1.042 85 V CB -0.650 31.145 31.823 -0.046 0.000 0.650 85 V HN 0.889 nan 8.190 nan 0.000 0.450 86 K N -0.072 120.308 120.400 -0.033 0.000 2.097 86 K HA -0.164 4.156 4.320 0.000 0.000 0.206 86 K C 2.378 178.975 176.600 -0.005 0.000 1.049 86 K CA 1.908 58.186 56.287 -0.016 0.000 0.933 86 K CB -0.737 31.758 32.500 -0.008 0.000 0.717 86 K HN 0.671 nan 8.250 nan 0.000 0.442 87 T N 0.535 115.077 114.554 -0.021 0.000 2.770 87 T HA -0.081 4.269 4.350 0.000 0.000 0.263 87 T C 2.129 176.822 174.700 -0.010 0.000 1.039 87 T CA 0.868 62.971 62.100 0.005 0.000 1.142 87 T CB -0.186 68.663 68.868 -0.032 0.000 0.868 87 T HN 0.071 nan 8.240 nan 0.000 0.435 88 I N 1.524 122.022 120.570 -0.121 0.000 2.151 88 I HA -0.257 3.913 4.170 0.000 0.000 0.243 88 I C 3.013 179.107 176.117 -0.038 0.000 1.080 88 I CA 1.986 63.189 61.300 -0.162 0.000 1.339 88 I CB -0.444 37.453 38.000 -0.172 0.000 1.039 88 I HN 0.417 nan 8.210 nan 0.000 0.409 89 Q N -0.256 119.531 119.800 -0.022 0.000 2.181 89 Q HA -0.318 4.022 4.340 0.000 0.000 0.205 89 Q C 2.157 178.177 176.000 0.033 0.000 0.980 89 Q CA 1.729 57.531 55.803 -0.002 0.000 0.862 89 Q CB -0.281 28.450 28.738 -0.011 0.000 0.905 89 Q HN 0.487 nan 8.270 nan 0.000 0.429 90 Q N 0.271 120.114 119.800 0.073 0.000 2.119 90 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 90 Q C 1.653 177.708 176.000 0.091 0.000 0.972 90 Q CA 1.516 57.366 55.803 0.079 0.000 0.847 90 Q CB -0.057 28.741 28.738 0.099 0.000 0.903 90 Q HN 0.540 nan 8.270 nan 0.000 0.433 91 H N -0.390 118.682 119.070 0.003 0.000 2.353 91 H HA -0.101 4.455 4.556 0.000 0.000 0.300 91 H C 2.030 177.366 175.328 0.013 0.000 1.090 91 H CA 1.393 57.472 56.048 0.052 0.000 1.327 91 H CB 0.099 29.922 29.762 0.102 0.000 1.383 91 H HN 0.296 nan 8.280 nan 0.000 0.508 92 L N 0.336 121.615 121.223 0.093 0.000 2.093 92 L HA -0.072 4.268 4.340 0.000 0.000 0.208 92 L C 2.655 179.511 176.870 -0.023 0.000 1.085 92 L CA 1.048 55.888 54.840 -0.001 0.000 0.755 92 L CB -0.417 41.631 42.059 -0.019 0.000 0.904 92 L HN 0.257 nan 8.230 nan 0.000 0.435 93 G N -1.261 107.533 108.800 -0.010 0.000 2.404 93 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 93 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 93 G C 1.387 176.261 174.900 -0.043 0.000 1.174 93 G CA 0.169 45.254 45.100 -0.025 0.000 0.780 93 G HN 0.277 nan 8.290 nan 0.000 0.537 94 Q N 0.239 120.007 119.800 -0.054 0.000 2.020 94 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 94 Q C 2.827 178.800 176.000 -0.045 0.000 0.982 94 Q CA 0.752 56.507 55.803 -0.081 0.000 0.838 94 Q CB -0.741 27.936 28.738 -0.101 0.000 0.899 94 Q HN 0.482 nan 8.270 nan 0.000 0.423 95 L N 1.069 122.270 121.223 -0.036 0.000 2.043 95 L HA -0.251 4.090 4.340 0.000 0.000 0.212 95 L C 2.050 178.999 176.870 0.130 0.000 1.075 95 L CA 1.146 55.992 54.840 0.010 0.000 0.752 95 L CB -0.552 41.400 42.059 -0.178 0.000 0.891 95 L HN 0.251 nan 8.230 nan 0.000 0.432 96 N N -0.426 118.286 118.700 0.020 0.000 2.166 96 N HA -0.208 4.532 4.740 0.000 0.000 0.186 96 N C 1.812 177.353 175.510 0.053 0.000 1.019 96 N CA 1.313 54.378 53.050 0.026 0.000 0.856 96 N CB -0.187 38.288 38.487 -0.019 0.000 0.993 96 N HN 0.311 nan 8.380 nan 0.000 0.426 97 M N -0.139 119.459 119.600 -0.005 0.000 2.099 97 M HA -0.127 4.353 4.480 0.000 0.000 0.262 97 M C 1.844 178.114 176.300 -0.051 0.000 1.067 97 M CA 1.038 56.302 55.300 -0.060 0.000 1.124 97 M CB -0.147 32.358 32.600 -0.159 0.000 1.353 97 M HN 0.077 nan 8.290 nan 0.000 0.410 98 L N 0.319 121.517 121.223 -0.042 0.000 1.997 98 L HA -0.281 4.059 4.340 0.000 0.000 0.216 98 L C 2.078 178.924 176.870 -0.039 0.000 1.074 98 L CA 2.250 57.038 54.840 -0.088 0.000 0.763 98 L CB -1.103 40.898 42.059 -0.096 0.000 0.890 98 L HN 0.347 nan 8.230 nan 0.000 0.434 99 H N -1.268 117.871 119.070 0.115 0.000 2.270 99 H HA -0.114 4.442 4.556 0.000 0.000 0.299 99 H C 2.439 177.807 175.328 0.067 0.000 1.077 99 H CA 2.026 58.155 56.048 0.135 0.000 1.294 99 H CB -0.202 29.596 29.762 0.061 0.000 1.371 99 H HN 0.221 nan 8.280 nan 0.000 0.491 100 R N 0.708 121.294 120.500 0.143 0.000 2.096 100 R HA -0.121 4.219 4.340 0.000 0.000 0.240 100 R C 2.064 178.398 176.300 0.056 0.000 1.139 100 R CA 1.417 57.563 56.100 0.076 0.000 0.952 100 R CB 0.070 30.397 30.300 0.045 0.000 0.854 100 R HN 0.251 nan 8.270 nan 0.000 0.436 101 R N -0.379 120.139 120.500 0.031 0.000 2.237 101 R HA -0.002 4.338 4.340 0.000 0.000 0.219 101 R C 1.997 178.325 176.300 0.046 0.000 1.080 101 R CA 0.849 56.965 56.100 0.026 0.000 0.995 101 R CB -0.043 30.237 30.300 -0.032 0.000 0.875 101 R HN 0.179 nan 8.270 nan 0.000 0.462 102 S N -0.715 115.020 115.700 0.058 0.000 2.496 102 S HA 0.077 4.547 4.470 0.000 0.000 0.224 102 S C 1.169 175.817 174.600 0.081 0.000 0.996 102 S CA 0.817 59.067 58.200 0.084 0.000 0.927 102 S CB 0.530 63.827 63.200 0.161 0.000 0.774 102 S HN 0.639 nan 8.310 nan 0.000 0.524 103 G N 0.963 109.805 108.800 0.071 0.000 2.130 103 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 103 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 103 G C -0.141 174.790 174.900 0.051 0.000 0.999 103 G CA -0.139 44.994 45.100 0.055 0.000 0.686 103 G HN 0.396 nan 8.290 nan 0.000 0.515 104 L N -0.575 120.691 121.223 0.071 0.000 2.298 104 L HA 0.611 4.951 4.340 0.000 0.000 0.268 104 L C -2.024 174.889 176.870 0.070 0.000 1.010 104 L CA -2.532 52.346 54.840 0.063 0.000 0.812 104 L CB 1.622 43.724 42.059 0.071 0.000 1.331 104 L HN -0.158 nan 8.230 nan 0.000 0.450 105 P HA 0.216 nan 4.420 nan 0.000 0.275 105 P C -1.029 176.262 177.300 -0.014 0.000 1.227 105 P CA -0.268 62.833 63.100 0.003 0.000 0.781 105 P CB 0.546 32.230 31.700 -0.028 0.000 0.906 106 R N 4.506 124.988 120.500 -0.029 0.000 2.490 106 R HA 0.147 4.487 4.340 0.000 0.000 0.280 106 R C -1.506 174.699 176.300 -0.159 0.000 1.077 106 R CA -1.322 54.736 56.100 -0.070 0.000 1.065 106 R CB -0.061 30.220 30.300 -0.031 0.000 1.003 106 R HN 0.382 nan 8.270 nan 0.000 0.470 107 P HA -0.146 nan 4.420 nan 0.000 0.216 107 P C 1.048 178.269 177.300 -0.132 0.000 1.150 107 P CA 1.326 64.282 63.100 -0.239 0.000 0.837 107 P CB 0.226 31.747 31.700 -0.299 0.000 0.786 108 S N -0.950 114.687 115.700 -0.105 0.000 2.500 108 S HA -0.133 4.337 4.470 0.000 0.000 0.239 108 S C 1.175 175.742 174.600 -0.054 0.000 0.989 108 S CA 0.922 59.081 58.200 -0.068 0.000 0.951 108 S CB -1.065 62.104 63.200 -0.052 0.000 0.759 108 S HN 0.140 nan 8.310 nan 0.000 0.523 109 D N 1.407 121.771 120.400 -0.060 0.000 2.378 109 D HA 0.037 4.677 4.640 0.000 0.000 0.227 109 D C 0.505 176.780 176.300 -0.040 0.000 1.012 109 D CA 0.231 54.204 54.000 -0.044 0.000 0.905 109 D CB 0.045 40.820 40.800 -0.042 0.000 0.895 109 D HN 0.460 nan 8.370 nan 0.000 0.532 110 S N -0.862 114.811 115.700 -0.045 0.000 2.513 110 S HA 0.315 4.785 4.470 0.000 0.000 0.299 110 S C 0.969 175.553 174.600 -0.027 0.000 1.087 110 S CA -0.889 57.291 58.200 -0.034 0.000 1.012 110 S CB 2.089 65.266 63.200 -0.037 0.000 1.044 110 S HN -0.199 nan 8.310 nan 0.000 0.485 111 N N 1.918 120.607 118.700 -0.019 0.000 2.137 111 N HA -0.155 4.585 4.740 0.000 0.000 0.190 111 N C 1.996 177.499 175.510 -0.013 0.000 1.017 111 N CA 1.733 54.774 53.050 -0.014 0.000 0.859 111 N CB -0.941 37.541 38.487 -0.009 0.000 1.002 111 N HN 0.864 nan 8.380 nan 0.000 0.428 112 A N 0.799 123.613 122.820 -0.009 0.000 1.883 112 A HA -0.129 4.191 4.320 0.000 0.000 0.217 112 A C 2.533 180.111 177.584 -0.010 0.000 1.186 112 A CA 1.810 53.845 52.037 -0.002 0.000 0.624 112 A CB -0.741 18.265 19.000 0.009 0.000 0.822 112 A HN 0.140 nan 8.150 nan 0.000 0.444 113 V N -0.263 119.638 119.914 -0.023 0.000 2.346 113 V HA -0.166 3.954 4.120 0.000 0.000 0.244 113 V C 2.708 178.781 176.094 -0.035 0.000 1.037 113 V CA 2.043 64.321 62.300 -0.036 0.000 1.029 113 V CB -1.052 30.735 31.823 -0.059 0.000 0.663 113 V HN 0.546 nan 8.190 nan 0.000 0.454 114 S N 0.974 116.654 115.700 -0.032 0.000 2.353 114 S HA -0.178 4.292 4.470 0.000 0.000 0.222 114 S C 1.977 176.562 174.600 -0.024 0.000 1.035 114 S CA 1.806 59.988 58.200 -0.028 0.000 1.025 114 S CB -0.534 62.651 63.200 -0.024 0.000 0.902 114 S HN 0.464 nan 8.310 nan 0.000 0.440 115 L N 0.816 122.028 121.223 -0.019 0.000 2.083 115 L HA -0.045 4.295 4.340 0.000 0.000 0.209 115 L C 2.523 179.383 176.870 -0.018 0.000 1.083 115 L CA 0.791 55.621 54.840 -0.016 0.000 0.752 115 L CB -0.630 41.422 42.059 -0.011 0.000 0.899 115 L HN 0.207 nan 8.230 nan 0.000 0.433 116 V N -0.397 119.505 119.914 -0.019 0.000 2.427 116 V HA -0.294 3.826 4.120 0.000 0.000 0.248 116 V C 2.489 178.564 176.094 -0.032 0.000 1.051 116 V CA 1.562 63.849 62.300 -0.021 0.000 1.048 116 V CB 0.099 31.911 31.823 -0.018 0.000 0.666 116 V HN 0.351 nan 8.190 nan 0.000 0.456 117 M N 0.146 119.725 119.600 -0.036 0.000 2.065 117 M HA -0.162 4.318 4.480 0.000 0.000 0.259 117 M C 2.187 178.465 176.300 -0.036 0.000 1.069 117 M CA 1.957 57.233 55.300 -0.041 0.000 1.110 117 M CB -0.836 31.741 32.600 -0.039 0.000 1.328 117 M HN 0.183 nan 8.290 nan 0.000 0.405 118 R N -1.045 119.438 120.500 -0.029 0.000 2.096 118 R HA -0.196 4.144 4.340 0.000 0.000 0.240 118 R C 2.479 178.764 176.300 -0.025 0.000 1.139 118 R CA 1.903 57.987 56.100 -0.025 0.000 0.952 118 R CB -0.585 29.702 30.300 -0.021 0.000 0.854 118 R HN 0.445 nan 8.270 nan 0.000 0.436 119 R N 1.027 121.513 120.500 -0.024 0.000 2.081 119 R HA -0.106 4.234 4.340 0.000 0.000 0.235 119 R C 2.180 178.464 176.300 -0.028 0.000 1.131 119 R CA 1.336 57.423 56.100 -0.022 0.000 0.960 119 R CB -0.176 30.113 30.300 -0.018 0.000 0.856 119 R HN 0.215 nan 8.270 nan 0.000 0.436 120 I N 0.335 120.884 120.570 -0.035 0.000 2.163 120 I HA -0.280 3.890 4.170 0.000 0.000 0.240 120 I C 2.845 178.935 176.117 -0.044 0.000 1.081 120 I CA 1.240 62.513 61.300 -0.045 0.000 1.353 120 I CB -0.525 37.438 38.000 -0.062 0.000 1.054 120 I HN 0.278 nan 8.210 nan 0.000 0.407 121 R N 1.730 122.205 120.500 -0.041 0.000 2.103 121 R HA -0.249 4.091 4.340 0.000 0.000 0.234 121 R C 2.360 178.642 176.300 -0.031 0.000 1.132 121 R CA 2.037 58.115 56.100 -0.037 0.000 0.925 121 R CB -0.250 30.030 30.300 -0.032 0.000 0.842 121 R HN 0.197 nan 8.270 nan 0.000 0.430 122 K N 0.163 120.547 120.400 -0.027 0.000 2.032 122 K HA -0.232 4.088 4.320 0.000 0.000 0.218 122 K C 2.123 178.709 176.600 -0.023 0.000 1.054 122 K CA 2.475 58.749 56.287 -0.023 0.000 0.941 122 K CB -0.188 32.300 32.500 -0.020 0.000 0.720 122 K HN 0.414 nan 8.250 nan 0.000 0.449 123 E N 0.253 120.439 120.200 -0.024 0.000 2.058 123 E HA -0.210 4.140 4.350 0.000 0.000 0.194 123 E C 1.942 178.526 176.600 -0.026 0.000 0.997 123 E CA 1.250 57.636 56.400 -0.024 0.000 0.801 123 E CB -0.201 29.484 29.700 -0.024 0.000 0.746 123 E HN 0.283 nan 8.360 nan 0.000 0.450 124 N N 0.534 119.215 118.700 -0.032 0.000 2.043 124 N HA -0.159 4.581 4.740 0.000 0.000 0.193 124 N C 2.109 177.602 175.510 -0.028 0.000 1.037 124 N CA 1.630 54.660 53.050 -0.034 0.000 0.851 124 N CB -0.575 37.886 38.487 -0.043 0.000 1.027 124 N HN 0.202 nan 8.380 nan 0.000 0.422 125 V N -0.503 119.395 119.914 -0.026 0.000 2.407 125 V HA -0.102 4.018 4.120 0.000 0.000 0.248 125 V C 0.472 176.554 176.094 -0.019 0.000 1.055 125 V CA 1.828 64.115 62.300 -0.022 0.000 1.049 125 V CB -0.670 31.140 31.823 -0.021 0.000 0.662 125 V HN 0.029 nan 8.190 nan 0.000 0.455 126 D N 1.329 121.718 120.400 -0.019 0.000 2.395 126 D HA 0.433 5.073 4.640 0.000 0.000 0.250 126 D C 0.979 177.270 176.300 -0.016 0.000 1.203 126 D CA 1.063 55.053 54.000 -0.016 0.000 0.872 126 D CB 0.257 41.048 40.800 -0.015 0.000 0.941 126 D HN 0.698 nan 8.370 nan 0.000 0.504 127 A N -1.153 121.656 122.820 -0.017 0.000 2.674 127 A HA 0.610 4.930 4.320 0.000 0.000 0.274 127 A C 1.442 179.016 177.584 -0.016 0.000 1.065 127 A CA 0.344 52.371 52.037 -0.017 0.000 0.978 127 A CB 0.425 19.413 19.000 -0.020 0.000 1.242 127 A HN 0.235 nan 8.150 nan 0.000 0.583 128 G N -0.082 108.709 108.800 -0.015 0.000 4.240 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 128 G C 0.065 174.956 174.900 -0.014 0.000 1.712 128 G CA 0.018 45.110 45.100 -0.013 0.000 1.374 128 G HN 0.787 nan 8.290 nan 0.000 0.631 129 E N 1.525 121.715 120.200 -0.016 0.000 0.778 129 E HA -0.189 4.161 4.350 0.000 0.000 0.368 129 E C -0.237 176.356 176.600 -0.012 0.000 0.703 129 E CA 1.201 57.591 56.400 -0.017 0.000 1.393 129 E CB -0.033 29.652 29.700 -0.025 0.000 0.263 129 E HN 0.511 nan 8.360 nan 0.000 0.369 130 R N 1.068 121.565 120.500 -0.005 0.000 2.604 130 R HA 0.430 4.770 4.340 0.000 0.000 0.281 130 R C -0.690 175.618 176.300 0.014 0.000 1.020 130 R CA -0.373 55.728 56.100 0.000 0.000 0.899 130 R CB 1.876 32.176 30.300 0.000 0.000 1.205 130 R HN 0.470 nan 8.270 nan 0.000 0.450 131 A N 3.642 126.470 122.820 0.013 0.000 2.491 131 A HA 0.194 4.514 4.320 0.000 0.000 0.261 131 A C 0.237 177.856 177.584 0.059 0.000 1.101 131 A CA 0.142 52.198 52.037 0.031 0.000 0.772 131 A CB 0.056 19.067 19.000 0.018 0.000 1.043 131 A HN 0.559 nan 8.150 nan 0.000 0.501 132 K N 1.228 121.698 120.400 0.116 0.000 2.140 132 K HA 0.454 4.774 4.320 0.000 0.000 0.237 132 K C 0.174 176.848 176.600 0.123 0.000 1.045 132 K CA -0.379 56.008 56.287 0.167 0.000 0.896 132 K CB 0.377 33.086 32.500 0.348 0.000 1.122 132 K HN 0.900 nan 8.250 nan 0.000 0.503 133 Q N -0.961 118.782 119.800 -0.096 0.000 2.418 133 Q HA 0.568 4.908 4.340 0.000 0.000 0.282 133 Q C -1.543 173.917 176.000 -0.901 0.000 1.044 133 Q CA -1.148 54.482 55.803 -0.290 0.000 0.813 133 Q CB 1.667 30.404 28.738 -0.001 0.000 1.428 133 Q HN 0.608 nan 8.270 nan 0.000 0.402 134 A N 1.708 124.026 122.820 -0.837 0.000 2.531 134 A HA 0.268 4.588 4.320 0.000 0.000 0.236 134 A C -0.150 177.195 177.584 -0.398 0.000 1.062 134 A CA -0.409 51.152 52.037 -0.794 0.000 0.760 134 A CB 0.049 18.863 19.000 -0.309 0.000 0.995 134 A HN 0.672 nan 8.150 nan 0.000 0.501 135 L N 2.309 123.393 121.223 -0.232 0.000 2.499 135 L HA 0.387 4.727 4.340 0.000 0.000 0.273 135 L C 0.889 177.837 176.870 0.130 0.000 1.195 135 L CA 0.744 55.574 54.840 -0.017 0.000 0.882 135 L CB 0.032 42.100 42.059 0.014 0.000 1.133 135 L HN 0.862 nan 8.230 nan 0.000 0.483 136 A N 5.267 128.160 122.820 0.120 0.000 2.462 136 A HA 0.242 4.562 4.320 0.000 0.000 0.243 136 A C -0.578 177.167 177.584 0.268 0.000 1.076 136 A CA -0.084 52.027 52.037 0.124 0.000 0.773 136 A CB -0.308 18.729 19.000 0.062 0.000 1.010 136 A HN 0.688 nan 8.150 nan 0.000 0.493 137 F N 2.648 122.541 119.950 -0.094 0.000 2.434 137 F HA 0.385 4.912 4.527 0.000 0.000 0.367 137 F C 0.178 175.888 175.800 -0.150 0.000 1.093 137 F CA -0.472 57.315 58.000 -0.355 0.000 1.085 137 F CB 0.772 39.459 39.000 -0.523 0.000 1.322 137 F HN 0.747 nan 8.300 nan 0.000 0.452 138 E N 3.268 123.225 120.200 -0.404 0.000 2.284 138 E HA 0.311 4.661 4.350 0.000 0.000 0.255 138 E C 0.566 176.778 176.600 -0.647 0.000 1.052 138 E CA -0.968 55.251 56.400 -0.302 0.000 0.904 138 E CB 0.993 30.649 29.700 -0.074 0.000 1.217 138 E HN 0.513 nan 8.360 nan 0.000 0.438 139 R N 0.409 120.626 120.500 -0.471 0.000 2.139 139 R HA -0.147 4.193 4.340 0.000 0.000 0.243 139 R C 1.740 177.869 176.300 -0.285 0.000 1.145 139 R CA 2.512 58.350 56.100 -0.436 0.000 0.976 139 R CB -0.893 29.340 30.300 -0.111 0.000 0.866 139 R HN 0.587 nan 8.270 nan 0.000 0.449 140 T N 0.872 115.299 114.554 -0.212 0.000 2.737 140 T HA -0.085 4.265 4.350 0.000 0.000 0.265 140 T C 1.062 175.652 174.700 -0.182 0.000 1.038 140 T CA 1.465 63.482 62.100 -0.139 0.000 1.144 140 T CB -0.345 68.487 68.868 -0.061 0.000 0.866 140 T HN 0.348 nan 8.240 nan 0.000 0.434 141 D N 0.730 120.964 120.400 -0.276 0.000 2.104 141 D HA -0.090 4.550 4.640 0.000 0.000 0.194 141 D C 1.820 177.831 176.300 -0.482 0.000 0.994 141 D CA 0.940 54.731 54.000 -0.348 0.000 0.830 141 D CB -0.418 39.975 40.800 -0.678 0.000 0.959 141 D HN 0.279 nan 8.370 nan 0.000 0.452 142 F N 2.361 121.765 119.950 -0.909 0.000 2.075 142 F HA -0.174 4.353 4.527 0.000 0.000 0.297 142 F C 1.745 177.381 175.800 -0.274 0.000 1.113 142 F CA 1.379 59.024 58.000 -0.592 0.000 1.218 142 F CB -0.490 38.084 39.000 -0.710 0.000 0.984 142 F HN -0.220 nan 8.300 nan 0.000 0.472 143 D N -0.001 120.152 120.400 -0.412 0.000 2.133 143 D HA -0.212 4.428 4.640 0.000 0.000 0.195 143 D C 2.281 178.421 176.300 -0.267 0.000 0.997 143 D CA 1.619 55.386 54.000 -0.388 0.000 0.840 143 D CB -0.463 40.201 40.800 -0.227 0.000 0.947 143 D HN 0.494 nan 8.370 nan 0.000 0.452 144 Q N -0.032 119.662 119.800 -0.176 0.000 2.046 144 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 144 Q C 2.415 178.372 176.000 -0.073 0.000 0.975 144 Q CA 0.848 56.593 55.803 -0.097 0.000 0.836 144 Q CB -0.054 28.661 28.738 -0.040 0.000 0.896 144 Q HN 0.163 nan 8.270 nan 0.000 0.428 145 V N 1.215 121.107 119.914 -0.037 0.000 2.287 145 V HA -0.310 3.810 4.120 0.000 0.000 0.248 145 V C 2.380 178.452 176.094 -0.036 0.000 1.053 145 V CA 2.248 64.572 62.300 0.040 0.000 1.027 145 V CB -0.621 31.308 31.823 0.176 0.000 0.646 145 V HN 0.332 nan 8.190 nan 0.000 0.447 146 R N 0.834 121.230 120.500 -0.173 0.000 2.081 146 R HA -0.171 4.169 4.340 0.000 0.000 0.235 146 R C 2.581 178.793 176.300 -0.147 0.000 1.131 146 R CA 1.844 57.812 56.100 -0.220 0.000 0.960 146 R CB -0.480 29.505 30.300 -0.524 0.000 0.856 146 R HN 0.629 nan 8.270 nan 0.000 0.436 147 S N 0.075 115.684 115.700 -0.152 0.000 2.400 147 S HA -0.140 4.330 4.470 0.000 0.000 0.232 147 S C 1.903 176.465 174.600 -0.062 0.000 1.025 147 S CA 1.225 59.364 58.200 -0.102 0.000 0.993 147 S CB -0.259 62.883 63.200 -0.096 0.000 0.808 147 S HN 0.418 nan 8.310 nan 0.000 0.478 148 L N -0.451 120.742 121.223 -0.051 0.000 2.145 148 L HA 0.252 4.592 4.340 0.000 0.000 0.201 148 L C 2.820 179.684 176.870 -0.010 0.000 1.075 148 L CA 0.954 55.779 54.840 -0.026 0.000 0.773 148 L CB -0.275 41.773 42.059 -0.018 0.000 0.936 148 L HN 0.318 nan 8.230 nan 0.000 0.451 149 M N -0.827 118.772 119.600 -0.002 0.000 2.349 149 M HA -0.134 4.346 4.480 0.000 0.000 0.266 149 M C 1.909 178.220 176.300 0.018 0.000 1.076 149 M CA 1.030 56.341 55.300 0.019 0.000 1.126 149 M CB -0.140 32.484 32.600 0.040 0.000 1.392 149 M HN 0.150 nan 8.290 nan 0.000 0.440 150 E N 0.963 121.161 120.200 -0.003 0.000 2.108 150 E HA -0.249 4.101 4.350 0.000 0.000 0.203 150 E C 1.303 177.911 176.600 0.013 0.000 1.022 150 E CA 1.396 57.796 56.400 0.001 0.000 0.823 150 E CB -0.062 29.624 29.700 -0.024 0.000 0.744 150 E HN 0.546 nan 8.360 nan 0.000 0.456 151 N N 0.263 118.968 118.700 0.007 0.000 2.550 151 N HA -0.065 4.675 4.740 0.000 0.000 0.186 151 N C 0.462 175.984 175.510 0.020 0.000 1.110 151 N CA 0.199 53.255 53.050 0.010 0.000 0.912 151 N CB 0.168 38.657 38.487 0.003 0.000 0.968 151 N HN -0.079 nan 8.380 nan 0.000 0.448 152 S N 0.711 116.427 115.700 0.028 0.000 2.565 152 S HA 0.092 4.563 4.470 0.000 0.000 0.276 152 S C 0.465 175.092 174.600 0.045 0.000 1.326 152 S CA -0.490 57.731 58.200 0.036 0.000 1.045 152 S CB 0.994 64.219 63.200 0.042 0.000 0.918 152 S HN 0.034 nan 8.310 nan 0.000 0.505 153 D N 2.638 123.064 120.400 0.043 0.000 2.379 153 D HA 0.125 4.765 4.640 0.000 0.000 0.208 153 D C 0.389 176.725 176.300 0.059 0.000 1.065 153 D CA 0.144 54.173 54.000 0.047 0.000 0.848 153 D CB 0.175 40.995 40.800 0.034 0.000 0.949 153 D HN 0.466 nan 8.370 nan 0.000 0.509 154 R N 0.382 120.918 120.500 0.061 0.000 2.585 154 R HA 0.007 4.347 4.340 0.000 0.000 0.275 154 R C 1.354 177.716 176.300 0.103 0.000 1.018 154 R CA -0.258 55.884 56.100 0.071 0.000 1.072 154 R CB 0.807 31.145 30.300 0.063 0.000 0.953 154 R HN 0.062 nan 8.270 nan 0.000 0.419 155 C N 2.423 121.794 119.300 0.119 0.000 2.413 155 C HA -0.183 4.277 4.460 0.000 0.000 0.277 155 C C 2.586 177.710 174.990 0.223 0.000 1.228 155 C CA 1.167 60.300 59.018 0.190 0.000 1.731 155 C CB -0.666 27.182 27.740 0.179 0.000 2.042 155 C HN 0.850 nan 8.230 nan 0.000 0.468 156 Q N 0.088 119.978 119.800 0.149 0.000 1.998 156 Q HA -0.257 4.083 4.340 0.000 0.000 0.209 156 Q C 1.813 177.860 176.000 0.078 0.000 1.002 156 Q CA 2.581 58.443 55.803 0.098 0.000 0.858 156 Q CB -0.275 28.502 28.738 0.064 0.000 0.932 156 Q HN 0.674 nan 8.270 nan 0.000 0.416 157 D N 0.028 120.476 120.400 0.080 0.000 2.133 157 D HA -0.187 4.453 4.640 0.000 0.000 0.195 157 D C 1.906 178.265 176.300 0.098 0.000 0.997 157 D CA 1.162 55.207 54.000 0.074 0.000 0.840 157 D CB -0.373 40.468 40.800 0.067 0.000 0.947 157 D HN 0.305 nan 8.370 nan 0.000 0.452 158 I N 0.677 121.332 120.570 0.142 0.000 2.163 158 I HA -0.252 3.918 4.170 0.000 0.000 0.243 158 I C 2.632 178.875 176.117 0.209 0.000 1.085 158 I CA 1.072 62.489 61.300 0.196 0.000 1.347 158 I CB -0.170 37.980 38.000 0.249 0.000 1.044 158 I HN -0.073 nan 8.210 nan 0.000 0.408 159 R N 0.778 121.376 120.500 0.164 0.000 2.070 159 R HA -0.202 4.138 4.340 0.000 0.000 0.232 159 R C 2.200 178.437 176.300 -0.104 0.000 1.138 159 R CA 2.033 57.999 56.100 -0.223 0.000 0.936 159 R CB -0.286 29.676 30.300 -0.563 0.000 0.839 159 R HN 0.306 nan 8.270 nan 0.000 0.429 160 N N 0.978 119.642 118.700 -0.059 0.000 2.094 160 N HA -0.204 4.536 4.740 0.000 0.000 0.191 160 N C 1.587 177.119 175.510 0.038 0.000 1.023 160 N CA 1.088 54.118 53.050 -0.033 0.000 0.857 160 N CB -0.432 38.041 38.487 -0.023 0.000 1.013 160 N HN 0.185 nan 8.380 nan 0.000 0.426 161 L N 0.623 121.891 121.223 0.075 0.000 2.141 161 L HA 0.062 4.402 4.340 0.000 0.000 0.209 161 L C 1.947 178.910 176.870 0.155 0.000 1.094 161 L CA 1.274 56.187 54.840 0.121 0.000 0.763 161 L CB -0.976 41.154 42.059 0.119 0.000 0.908 161 L HN 0.143 nan 8.230 nan 0.000 0.437 162 A N -1.059 121.858 122.820 0.161 0.000 1.897 162 A HA -0.198 4.122 4.320 0.000 0.000 0.215 162 A C 2.208 179.916 177.584 0.207 0.000 1.181 162 A CA 1.427 53.594 52.037 0.217 0.000 0.620 162 A CB -1.038 18.109 19.000 0.245 0.000 0.821 162 A HN 0.488 nan 8.150 nan 0.000 0.443 163 F N 1.021 120.935 119.950 -0.059 0.000 2.046 163 F HA -0.199 4.328 4.527 0.000 0.000 0.297 163 F C 1.885 177.458 175.800 -0.378 0.000 1.123 163 F CA 1.978 59.689 58.000 -0.482 0.000 1.199 163 F CB -0.686 37.831 39.000 -0.805 0.000 0.972 163 F HN 0.138 nan 8.300 nan 0.000 0.474 164 L N 0.346 121.229 121.223 -0.568 0.000 2.081 164 L HA -0.203 4.137 4.340 0.000 0.000 0.212 164 L C 2.834 179.406 176.870 -0.497 0.000 1.080 164 L CA 1.436 55.831 54.840 -0.741 0.000 0.754 164 L CB -1.699 40.109 42.059 -0.419 0.000 0.893 164 L HN 0.426 nan 8.230 nan 0.000 0.433 165 G N 0.222 108.894 108.800 -0.214 0.000 2.459 165 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 165 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 165 G C 1.594 176.354 174.900 -0.235 0.000 1.183 165 G CA 0.920 45.895 45.100 -0.208 0.000 0.776 165 G HN 0.292 nan 8.290 nan 0.000 0.552 166 I N 1.270 121.740 120.570 -0.167 0.000 2.202 166 I HA -0.131 4.039 4.170 0.000 0.000 0.242 166 I C 3.312 179.273 176.117 -0.261 0.000 1.091 166 I CA 0.861 62.079 61.300 -0.137 0.000 1.368 166 I CB -0.209 37.790 38.000 -0.001 0.000 1.058 166 I HN 0.254 nan 8.210 nan 0.000 0.410 167 A N 0.374 122.912 122.820 -0.469 0.000 1.869 167 A HA -0.337 3.983 4.320 0.000 0.000 0.218 167 A C 2.307 179.733 177.584 -0.263 0.000 1.203 167 A CA 2.207 53.971 52.037 -0.455 0.000 0.638 167 A CB -1.272 17.280 19.000 -0.746 0.000 0.831 167 A HN 0.540 nan 8.150 nan 0.000 0.450 168 Y N 0.609 120.688 120.300 -0.367 0.000 2.163 168 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 168 Y C 2.263 178.021 175.900 -0.237 0.000 1.136 168 Y CA 1.947 59.892 58.100 -0.258 0.000 1.147 168 Y CB -0.644 37.613 38.460 -0.338 0.000 0.987 168 Y HN 0.516 nan 8.280 nan 0.000 0.509 169 N N -1.113 117.420 118.700 -0.278 0.000 2.039 169 N HA -0.211 4.529 4.740 0.000 0.000 0.193 169 N C 1.733 177.092 175.510 -0.251 0.000 1.044 169 N CA 2.479 55.380 53.050 -0.249 0.000 0.847 169 N CB -0.256 38.167 38.487 -0.106 0.000 1.030 169 N HN 0.514 nan 8.380 nan 0.000 0.422 170 T N -2.038 112.394 114.554 -0.203 0.000 3.043 170 T HA 0.074 4.424 4.350 0.000 0.000 0.263 170 T C 1.208 175.778 174.700 -0.217 0.000 1.094 170 T CA 0.706 62.700 62.100 -0.176 0.000 1.127 170 T CB -0.009 68.784 68.868 -0.126 0.000 0.905 170 T HN 0.251 nan 8.240 nan 0.000 0.490 171 L N -1.133 119.940 121.223 -0.251 0.000 5.081 171 L HA -0.134 4.206 4.340 0.000 0.000 0.423 171 L C 0.652 177.363 176.870 -0.265 0.000 1.019 171 L CA 0.372 55.053 54.840 -0.265 0.000 1.223 171 L CB -2.064 39.831 42.059 -0.274 0.000 1.940 171 L HN 0.417 nan 8.230 nan 0.000 0.675 172 L N -0.009 121.087 121.223 -0.211 0.000 2.489 172 L HA -0.019 4.321 4.340 0.000 0.000 0.285 172 L C 1.282 178.062 176.870 -0.150 0.000 1.259 172 L CA 0.468 55.207 54.840 -0.167 0.000 0.828 172 L CB 0.154 42.153 42.059 -0.100 0.000 1.094 172 L HN 0.161 nan 8.230 nan 0.000 0.524 173 R N 0.988 121.431 120.500 -0.096 0.000 2.536 173 R HA 0.263 4.603 4.340 0.000 0.000 0.279 173 R C 1.131 177.463 176.300 0.052 0.000 1.001 173 R CA -0.823 55.263 56.100 -0.024 0.000 1.027 173 R CB 0.909 31.233 30.300 0.039 0.000 1.096 173 R HN 0.540 nan 8.270 nan 0.000 0.502 174 L N 1.293 122.587 121.223 0.119 0.000 2.040 174 L HA -0.374 3.966 4.340 0.000 0.000 0.228 174 L C 2.329 179.248 176.870 0.081 0.000 1.092 174 L CA 2.213 57.138 54.840 0.142 0.000 0.805 174 L CB -0.691 41.448 42.059 0.133 0.000 0.905 174 L HN 0.843 nan 8.230 nan 0.000 0.443 175 A N -0.893 121.967 122.820 0.067 0.000 2.067 175 A HA -0.173 4.147 4.320 0.000 0.000 0.219 175 A C 2.044 179.655 177.584 0.045 0.000 1.158 175 A CA 1.562 53.631 52.037 0.052 0.000 0.661 175 A CB -0.345 18.703 19.000 0.081 0.000 0.801 175 A HN 0.523 nan 8.150 nan 0.000 0.452 176 E N -0.288 119.937 120.200 0.042 0.000 2.112 176 E HA -0.005 4.345 4.350 0.000 0.000 0.190 176 E C 1.726 178.362 176.600 0.060 0.000 0.979 176 E CA 0.816 57.237 56.400 0.035 0.000 0.814 176 E CB -0.166 29.534 29.700 -0.001 0.000 0.762 176 E HN 0.679 nan 8.360 nan 0.000 0.460 177 I N 1.068 121.678 120.570 0.068 0.000 2.202 177 I HA -0.231 3.939 4.170 0.000 0.000 0.242 177 I C 2.332 178.532 176.117 0.138 0.000 1.091 177 I CA 0.954 62.325 61.300 0.118 0.000 1.368 177 I CB -0.265 37.809 38.000 0.124 0.000 1.058 177 I HN 0.083 nan 8.210 nan 0.000 0.410 178 A N 0.424 123.274 122.820 0.050 0.000 2.225 178 A HA -0.124 4.196 4.320 0.000 0.000 0.215 178 A C 2.183 179.693 177.584 -0.124 0.000 1.164 178 A CA 1.197 53.214 52.037 -0.033 0.000 0.710 178 A CB -0.530 18.413 19.000 -0.095 0.000 0.780 178 A HN 0.393 nan 8.150 nan 0.000 0.473 179 R N -0.895 119.608 120.500 0.005 0.000 2.334 179 R HA 0.300 4.640 4.340 0.000 0.000 0.212 179 R C -0.287 176.183 176.300 0.282 0.000 0.897 179 R CA -0.242 55.904 56.100 0.077 0.000 1.056 179 R CB 0.167 30.529 30.300 0.104 0.000 1.046 179 R HN 0.433 nan 8.270 nan 0.000 0.513 180 I N 2.583 123.304 120.570 0.252 0.000 2.664 180 I HA -0.066 4.104 4.170 0.000 0.000 0.284 180 I C 0.482 176.801 176.117 0.337 0.000 1.154 180 I CA 0.669 62.129 61.300 0.266 0.000 1.402 180 I CB 0.142 38.291 38.000 0.249 0.000 1.395 180 I HN -0.054 nan 8.210 nan 0.000 0.545 181 R N 4.129 124.779 120.500 0.249 0.000 2.598 181 R HA 0.316 4.656 4.340 0.000 0.000 0.279 181 R C 1.066 177.418 176.300 0.088 0.000 0.984 181 R CA -0.713 55.474 56.100 0.146 0.000 0.999 181 R CB 1.878 32.191 30.300 0.023 0.000 1.114 181 R HN 0.433 nan 8.270 nan 0.000 0.493 182 V N 2.786 122.726 119.914 0.042 0.000 2.324 182 V HA -0.333 3.787 4.120 0.000 0.000 0.250 182 V C 1.778 177.880 176.094 0.014 0.000 1.060 182 V CA 2.254 64.567 62.300 0.020 0.000 1.042 182 V CB -0.574 31.241 31.823 -0.013 0.000 0.650 182 V HN 0.771 nan 8.190 nan 0.000 0.450 183 K N 0.171 120.570 120.400 -0.001 0.000 2.585 183 K HA -0.125 4.195 4.320 0.000 0.000 0.194 183 K C 0.974 177.580 176.600 0.009 0.000 1.037 183 K CA 1.545 57.828 56.287 -0.007 0.000 0.964 183 K CB -0.262 32.224 32.500 -0.023 0.000 0.787 183 K HN 0.369 nan 8.250 nan 0.000 0.488 184 D N 0.481 120.907 120.400 0.043 0.000 2.350 184 D HA 0.132 4.772 4.640 0.000 0.000 0.213 184 D C 0.143 176.495 176.300 0.087 0.000 1.031 184 D CA 0.190 54.238 54.000 0.081 0.000 0.861 184 D CB 0.176 41.056 40.800 0.133 0.000 0.926 184 D HN 0.241 nan 8.370 nan 0.000 0.520 185 I N 0.773 121.378 120.570 0.059 0.000 2.440 185 I HA 0.123 4.293 4.170 0.000 0.000 0.294 185 I C 0.728 176.868 176.117 0.037 0.000 0.995 185 I CA -0.054 61.279 61.300 0.055 0.000 1.306 185 I CB 1.472 39.499 38.000 0.046 0.000 1.407 185 I HN -0.208 nan 8.210 nan 0.000 0.501 186 S N 5.347 121.070 115.700 0.040 0.000 2.971 186 S HA 0.710 5.180 4.470 0.000 0.000 0.320 186 S C -0.659 173.957 174.600 0.027 0.000 1.111 186 S CA -1.178 57.038 58.200 0.027 0.000 0.870 186 S CB 1.838 65.056 63.200 0.030 0.000 1.331 186 S HN 0.450 nan 8.310 nan 0.000 0.635 187 R N 0.840 121.353 120.500 0.022 0.000 2.626 187 R HA 0.515 4.855 4.340 0.000 0.000 0.274 187 R C -0.913 175.399 176.300 0.019 0.000 1.031 187 R CA -0.463 55.649 56.100 0.021 0.000 0.898 187 R CB 1.921 32.231 30.300 0.017 0.000 1.222 187 R HN 0.938 nan 8.270 nan 0.000 0.455 188 T N -1.979 112.587 114.554 0.020 0.000 2.849 188 T HA 0.099 4.449 4.350 0.000 0.000 0.284 188 T C 0.801 175.510 174.700 0.015 0.000 1.004 188 T CA -0.524 61.587 62.100 0.018 0.000 1.021 188 T CB 0.810 69.689 68.868 0.018 0.000 1.013 188 T HN 0.347 nan 8.240 nan 0.000 0.527 189 D N 1.503 121.910 120.400 0.013 0.000 2.221 189 D HA -0.005 4.635 4.640 0.000 0.000 0.204 189 D C 2.199 178.506 176.300 0.012 0.000 0.982 189 D CA 1.477 55.484 54.000 0.011 0.000 0.857 189 D CB -0.706 40.099 40.800 0.009 0.000 0.934 189 D HN 0.850 nan 8.370 nan 0.000 0.475 190 G N -0.974 107.835 108.800 0.014 0.000 2.744 190 G HA2 0.187 4.147 3.960 0.000 0.000 0.211 190 G HA3 0.187 4.147 3.960 0.000 0.000 0.211 190 G C 1.220 176.130 174.900 0.017 0.000 1.143 190 G CA 0.704 45.813 45.100 0.015 0.000 0.788 190 G HN 0.466 nan 8.290 nan 0.000 0.534 191 G N -0.712 108.099 108.800 0.018 0.000 2.179 191 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 191 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 191 G C 0.469 175.384 174.900 0.026 0.000 0.990 191 G CA -0.181 44.931 45.100 0.020 0.000 0.646 191 G HN 0.597 nan 8.290 nan 0.000 0.517 192 R N 0.037 120.553 120.500 0.027 0.000 2.490 192 R HA 0.589 4.929 4.340 0.000 0.000 0.280 192 R C 0.832 177.151 176.300 0.032 0.000 1.077 192 R CA -0.219 55.900 56.100 0.032 0.000 1.065 192 R CB 0.574 30.892 30.300 0.030 0.000 1.003 192 R HN 0.324 nan 8.270 nan 0.000 0.470 193 M N 2.908 122.532 119.600 0.039 0.000 2.233 193 M HA 0.187 4.667 4.480 0.000 0.000 0.350 193 M C -0.678 175.646 176.300 0.040 0.000 1.176 193 M CA 0.277 55.602 55.300 0.041 0.000 1.150 193 M CB 0.627 33.257 32.600 0.051 0.000 1.530 193 M HN 0.323 nan 8.290 nan 0.000 0.459 194 L N 5.221 126.469 121.223 0.042 0.000 2.341 194 L HA 0.566 4.906 4.340 0.000 0.000 0.278 194 L C -0.958 175.948 176.870 0.061 0.000 1.005 194 L CA -0.561 54.306 54.840 0.045 0.000 0.818 194 L CB 1.685 43.771 42.059 0.045 0.000 1.259 194 L HN 0.647 nan 8.230 nan 0.000 0.418 195 I N 2.149 122.754 120.570 0.059 0.000 2.362 195 I HA 0.228 4.398 4.170 0.000 0.000 0.289 195 I C -0.467 175.698 176.117 0.079 0.000 0.994 195 I CA -0.669 60.677 61.300 0.077 0.000 1.158 195 I CB 1.577 39.616 38.000 0.066 0.000 1.315 195 I HN 0.556 nan 8.210 nan 0.000 0.451 196 H N 7.358 126.444 119.070 0.028 0.000 2.620 196 H HA 0.439 4.995 4.556 0.000 0.000 0.313 196 H C -0.880 174.465 175.328 0.028 0.000 1.075 196 H CA -0.337 55.724 56.048 0.022 0.000 1.397 196 H CB 0.773 30.547 29.762 0.021 0.000 1.446 196 H HN 0.331 nan 8.280 nan 0.000 0.493 197 I N 5.856 126.154 120.570 -0.453 0.000 2.355 197 I HA 0.198 4.368 4.170 0.000 0.000 0.288 197 I C 1.357 177.284 176.117 -0.316 0.000 0.999 197 I CA -0.186 60.965 61.300 -0.250 0.000 1.163 197 I CB 0.867 38.771 38.000 -0.160 0.000 1.316 197 I HN 0.928 nan 8.210 nan 0.000 0.454 198 G N 7.431 116.184 108.800 -0.079 0.000 2.547 198 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 198 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 198 G C 0.697 175.590 174.900 -0.011 0.000 1.254 198 G CA 0.081 45.187 45.100 0.010 0.000 0.817 198 G HN 0.632 nan 8.290 nan 0.000 0.551 199 R N -0.010 120.498 120.500 0.013 0.000 2.664 199 R HA 0.620 4.960 4.340 0.000 0.000 0.286 199 R C -0.770 175.530 176.300 0.001 0.000 0.967 199 R CA -0.046 56.060 56.100 0.010 0.000 0.933 199 R CB 1.837 32.156 30.300 0.030 0.000 1.146 199 R HN 0.366 nan 8.270 nan 0.000 0.468 200 T N -1.464 113.086 114.554 -0.007 0.000 2.812 200 T HA 0.240 4.590 4.350 0.000 0.000 0.294 200 T C 0.633 175.337 174.700 0.006 0.000 1.159 200 T CA -1.060 61.032 62.100 -0.013 0.000 1.008 200 T CB 1.621 70.455 68.868 -0.057 0.000 1.289 200 T HN 0.660 nan 8.240 nan 0.000 0.514 201 K N 0.139 120.546 120.400 0.011 0.000 2.059 201 K HA -0.157 4.163 4.320 0.000 0.000 0.212 201 K C 1.910 178.526 176.600 0.027 0.000 1.050 201 K CA 2.454 58.762 56.287 0.034 0.000 0.927 201 K CB -0.830 31.696 32.500 0.043 0.000 0.714 201 K HN 0.863 nan 8.250 nan 0.000 0.447 202 T N -1.615 112.940 114.554 0.002 0.000 3.086 202 T HA 0.201 4.551 4.350 0.000 0.000 0.250 202 T C 0.341 175.040 174.700 -0.002 0.000 1.074 202 T CA -0.363 61.740 62.100 0.006 0.000 0.988 202 T CB 0.099 68.969 68.868 0.004 0.000 0.988 202 T HN 0.136 nan 8.240 nan 0.000 0.530 203 L N -0.516 120.702 121.223 -0.008 0.000 2.751 203 L HA 0.627 4.967 4.340 0.000 0.000 0.261 203 L C -1.952 174.914 176.870 -0.007 0.000 0.927 203 L CA -0.840 53.995 54.840 -0.009 0.000 0.968 203 L CB 1.907 43.955 42.059 -0.019 0.000 1.432 203 L HN -0.121 nan 8.230 nan 0.000 0.439 204 V N 4.117 124.032 119.914 0.001 0.000 2.257 204 V HA 0.792 4.912 4.120 0.000 0.000 0.269 204 V C 0.128 176.227 176.094 0.008 0.000 1.040 204 V CA 0.430 62.734 62.300 0.007 0.000 0.813 204 V CB 0.714 32.542 31.823 0.008 0.000 1.065 204 V HN 0.958 nan 8.190 nan 0.000 0.457 205 S N 1.998 117.705 115.700 0.012 0.000 2.595 205 S HA 0.442 4.912 4.470 0.000 0.000 0.281 205 S C 0.750 175.373 174.600 0.039 0.000 1.117 205 S CA 0.146 58.357 58.200 0.019 0.000 0.873 205 S CB 2.170 65.377 63.200 0.013 0.000 1.108 205 S HN 0.684 nan 8.310 nan 0.000 0.477 206 T N -0.873 113.708 114.554 0.044 0.000 3.148 206 T HA 0.324 4.674 4.350 0.000 0.000 0.253 206 T C 1.611 176.367 174.700 0.094 0.000 1.134 206 T CA 0.486 62.626 62.100 0.065 0.000 1.051 206 T CB -0.350 68.542 68.868 0.040 0.000 0.959 206 T HN 0.862 nan 8.240 nan 0.000 0.525 207 A N 1.831 124.698 122.820 0.078 0.000 1.835 207 A HA 0.583 4.903 4.320 0.000 0.000 0.213 207 A C 1.707 179.381 177.584 0.150 0.000 1.210 207 A CA 0.767 52.859 52.037 0.092 0.000 0.605 207 A CB -1.232 17.796 19.000 0.047 0.000 0.860 207 A HN 1.423 nan 8.150 nan 0.000 0.447 208 G N -2.111 106.711 108.800 0.037 0.000 2.828 208 G HA2 0.147 4.107 3.960 0.000 0.000 0.463 208 G HA3 0.147 4.107 3.960 0.000 0.000 0.463 208 G C -0.228 174.569 174.900 -0.172 0.000 1.394 208 G CA -0.087 44.928 45.100 -0.142 0.000 0.862 208 G HN 1.738 nan 8.290 nan 0.000 0.540 209 V N -3.151 116.570 119.914 -0.323 0.000 3.046 209 V HA 0.924 5.044 4.120 0.000 0.000 0.316 209 V C -0.486 175.483 176.094 -0.208 0.000 1.104 209 V CA -1.209 60.978 62.300 -0.188 0.000 1.006 209 V CB 2.141 33.875 31.823 -0.149 0.000 1.058 209 V HN 0.835 nan 8.190 nan 0.000 0.440 210 E N 1.981 122.138 120.200 -0.070 0.000 2.145 210 E HA 0.414 4.764 4.350 0.000 0.000 0.262 210 E C -1.140 175.445 176.600 -0.025 0.000 0.883 210 E CA -0.660 55.734 56.400 -0.010 0.000 0.748 210 E CB 1.956 31.686 29.700 0.050 0.000 1.140 210 E HN 0.571 nan 8.360 nan 0.000 0.417 211 K N 1.475 121.859 120.400 -0.027 0.000 2.264 211 K HA 0.521 4.841 4.320 0.000 0.000 0.277 211 K C -0.055 176.541 176.600 -0.007 0.000 1.067 211 K CA -0.545 55.722 56.287 -0.033 0.000 0.900 211 K CB 1.594 34.063 32.500 -0.050 0.000 1.124 211 K HN 0.412 nan 8.250 nan 0.000 0.469 212 A N 4.502 127.317 122.820 -0.008 0.000 2.322 212 A HA 0.565 4.885 4.320 0.000 0.000 0.269 212 A C -0.123 177.463 177.584 0.004 0.000 1.094 212 A CA -0.568 51.473 52.037 0.006 0.000 0.807 212 A CB 0.413 19.418 19.000 0.007 0.000 1.047 212 A HN 0.695 nan 8.150 nan 0.000 0.487 213 L N 1.687 122.922 121.223 0.021 0.000 2.346 213 L HA 0.435 4.775 4.340 0.000 0.000 0.274 213 L C 0.916 177.811 176.870 0.041 0.000 1.007 213 L CA -0.723 54.135 54.840 0.030 0.000 0.818 213 L CB 2.001 44.088 42.059 0.047 0.000 1.284 213 L HN 0.940 nan 8.230 nan 0.000 0.424 214 S N 1.566 117.298 115.700 0.054 0.000 2.587 214 S HA 0.185 4.655 4.470 0.000 0.000 0.260 214 S C 1.178 175.819 174.600 0.068 0.000 1.353 214 S CA -0.511 57.728 58.200 0.064 0.000 0.995 214 S CB 0.664 63.918 63.200 0.089 0.000 0.912 214 S HN 0.588 nan 8.310 nan 0.000 0.568 215 L N 1.234 122.493 121.223 0.061 0.000 2.042 215 L HA -0.023 4.317 4.340 0.000 0.000 0.210 215 L C 2.882 179.794 176.870 0.069 0.000 1.076 215 L CA 1.668 56.541 54.840 0.056 0.000 0.749 215 L CB -1.335 40.752 42.059 0.045 0.000 0.893 215 L HN 0.994 nan 8.230 nan 0.000 0.432 216 G N -0.696 108.155 108.800 0.084 0.000 2.404 216 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 216 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 216 G C 1.547 176.528 174.900 0.134 0.000 1.174 216 G CA 0.842 46.001 45.100 0.098 0.000 0.780 216 G HN 0.208 nan 8.290 nan 0.000 0.537 217 V N 0.908 120.919 119.914 0.161 0.000 2.515 217 V HA -0.145 3.975 4.120 0.000 0.000 0.250 217 V C 3.071 179.245 176.094 0.133 0.000 1.058 217 V CA 2.133 64.539 62.300 0.177 0.000 1.064 217 V CB -0.845 31.064 31.823 0.143 0.000 0.675 217 V HN 0.344 nan 8.190 nan 0.000 0.461 218 T N -0.302 114.314 114.554 0.103 0.000 2.684 218 T HA -0.260 4.090 4.350 0.000 0.000 0.267 218 T C 2.034 176.787 174.700 0.088 0.000 1.036 218 T CA 1.924 64.075 62.100 0.085 0.000 1.148 218 T CB -0.198 68.709 68.868 0.065 0.000 0.863 218 T HN 0.359 nan 8.240 nan 0.000 0.436 219 K N 0.602 121.052 120.400 0.084 0.000 2.032 219 K HA 0.039 4.359 4.320 0.000 0.000 0.209 219 K C 2.175 178.835 176.600 0.101 0.000 1.048 219 K CA 1.017 57.350 56.287 0.078 0.000 0.927 219 K CB -0.443 32.096 32.500 0.066 0.000 0.712 219 K HN 0.242 nan 8.250 nan 0.000 0.441 220 L N 0.161 121.458 121.223 0.124 0.000 2.013 220 L HA -0.261 4.079 4.340 0.000 0.000 0.212 220 L C 2.195 179.178 176.870 0.188 0.000 1.073 220 L CA 1.297 56.231 54.840 0.156 0.000 0.753 220 L CB -0.630 41.541 42.059 0.186 0.000 0.890 220 L HN 0.069 nan 8.230 nan 0.000 0.432 221 V N -0.522 119.498 119.914 0.176 0.000 2.307 221 V HA -0.251 3.869 4.120 0.000 0.000 0.245 221 V C 2.313 178.516 176.094 0.181 0.000 1.045 221 V CA 1.690 64.110 62.300 0.200 0.000 1.024 221 V CB -0.542 31.373 31.823 0.152 0.000 0.651 221 V HN 0.418 nan 8.190 nan 0.000 0.449 222 E N 0.122 120.390 120.200 0.113 0.000 2.049 222 E HA -0.291 4.059 4.350 0.000 0.000 0.198 222 E C 2.473 179.109 176.600 0.061 0.000 1.007 222 E CA 1.716 58.154 56.400 0.064 0.000 0.809 222 E CB -0.278 29.450 29.700 0.047 0.000 0.749 222 E HN 0.398 nan 8.360 nan 0.000 0.450 223 R N 0.476 121.032 120.500 0.093 0.000 2.117 223 R HA -0.199 4.141 4.340 0.000 0.000 0.243 223 R C 2.253 178.627 176.300 0.122 0.000 1.143 223 R CA 1.788 57.944 56.100 0.092 0.000 0.968 223 R CB -0.373 29.991 30.300 0.107 0.000 0.863 223 R HN 0.501 nan 8.270 nan 0.000 0.444 224 W N 0.972 122.278 121.300 0.010 0.000 2.407 224 W HA -0.165 4.495 4.660 -0.000 0.000 0.305 224 W C 1.505 178.002 176.519 -0.037 0.000 1.196 224 W CA 0.851 58.195 57.345 -0.002 0.000 1.311 224 W CB -0.397 29.058 29.460 -0.008 0.000 1.135 224 W HN 0.060 nan 8.180 nan 0.000 0.514 225 I N 1.399 121.749 120.570 -0.366 0.000 2.091 225 I HA -0.411 3.759 4.170 0.000 0.000 0.239 225 I C 2.932 178.801 176.117 -0.412 0.000 1.061 225 I CA 2.059 63.058 61.300 -0.501 0.000 1.317 225 I CB -1.049 36.834 38.000 -0.195 0.000 1.031 225 I HN 0.023 nan 8.210 nan 0.000 0.401 226 S N 0.400 115.969 115.700 -0.218 0.000 2.392 226 S HA -0.265 4.205 4.470 0.000 0.000 0.225 226 S C 2.114 176.605 174.600 -0.183 0.000 1.041 226 S CA 2.272 60.378 58.200 -0.156 0.000 1.100 226 S CB -0.709 62.446 63.200 -0.075 0.000 1.029 226 S HN 0.314 nan 8.310 nan 0.000 0.424 227 V N 1.694 121.513 119.914 -0.159 0.000 2.720 227 V HA -0.076 4.044 4.120 0.000 0.000 0.256 227 V C 2.379 178.337 176.094 -0.227 0.000 1.082 227 V CA 2.370 64.592 62.300 -0.129 0.000 1.101 227 V CB -0.581 31.226 31.823 -0.027 0.000 0.693 227 V HN 0.849 nan 8.190 nan 0.000 0.479 228 S N -1.169 114.247 115.700 -0.473 0.000 2.475 228 S HA 0.272 4.742 4.470 0.000 0.000 0.224 228 S C 1.748 176.109 174.600 -0.398 0.000 1.042 228 S CA 0.810 58.645 58.200 -0.609 0.000 0.935 228 S CB 0.563 62.841 63.200 -1.536 0.000 0.801 228 S HN 1.465 nan 8.310 nan 0.000 0.509 229 G N 1.255 109.845 108.800 -0.350 0.000 2.148 229 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 229 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 229 G C 0.909 175.689 174.900 -0.199 0.000 0.981 229 G CA 0.703 45.671 45.100 -0.220 0.000 0.670 229 G HN 1.389 nan 8.290 nan 0.000 0.528 230 V N -2.174 117.577 119.914 -0.272 0.000 2.568 230 V HA 0.162 4.282 4.120 0.000 0.000 0.253 230 V C 2.827 178.851 176.094 -0.116 0.000 1.072 230 V CA 2.230 64.434 62.300 -0.160 0.000 1.084 230 V CB -1.092 30.647 31.823 -0.139 0.000 0.676 230 V HN 1.515 nan 8.190 nan 0.000 0.469 231 A N 0.164 122.900 122.820 -0.140 0.000 2.225 231 A HA -0.152 4.168 4.320 0.000 0.000 0.215 231 A C 1.614 179.152 177.584 -0.076 0.000 1.164 231 A CA 1.459 53.438 52.037 -0.096 0.000 0.710 231 A CB -0.876 18.065 19.000 -0.099 0.000 0.780 231 A HN 0.551 nan 8.150 nan 0.000 0.473 232 D N -0.074 120.278 120.400 -0.080 0.000 2.392 232 D HA 0.038 4.678 4.640 0.000 0.000 0.228 232 D C -0.294 175.975 176.300 -0.052 0.000 1.003 232 D CA 1.025 54.987 54.000 -0.063 0.000 0.917 232 D CB 0.060 40.822 40.800 -0.062 0.000 0.890 232 D HN 0.427 nan 8.370 nan 0.000 0.532 233 D N -1.741 118.627 120.400 -0.054 0.000 2.266 233 D HA 0.017 4.657 4.640 0.000 0.000 0.218 233 D C -2.077 174.190 176.300 -0.056 0.000 1.311 233 D CA -1.119 52.850 54.000 -0.052 0.000 0.918 233 D CB 1.183 41.952 40.800 -0.051 0.000 1.530 233 D HN -0.177 nan 8.370 nan 0.000 0.514 234 P HA -0.186 nan 4.420 nan 0.000 0.218 234 P C 0.516 177.781 177.300 -0.058 0.000 1.147 234 P CA 0.970 64.043 63.100 -0.046 0.000 0.827 234 P CB 0.316 31.992 31.700 -0.039 0.000 0.778 235 N N -0.464 118.190 118.700 -0.077 0.000 2.313 235 N HA 0.042 4.782 4.740 0.000 0.000 0.207 235 N C 0.145 175.541 175.510 -0.190 0.000 1.141 235 N CA 0.058 53.037 53.050 -0.118 0.000 0.830 235 N CB -0.266 38.158 38.487 -0.105 0.000 1.008 235 N HN 0.141 nan 8.380 nan 0.000 0.481 236 N N 0.432 119.050 118.700 -0.136 0.000 2.473 236 N HA 0.134 4.874 4.740 0.000 0.000 0.291 236 N C -0.674 174.792 175.510 -0.072 0.000 1.083 236 N CA -0.285 52.688 53.050 -0.129 0.000 0.951 236 N CB 0.552 39.011 38.487 -0.046 0.000 1.164 236 N HN -0.036 nan 8.380 nan 0.000 0.480 237 Y N 2.032 122.374 120.300 0.069 0.000 2.544 237 Y HA -0.040 4.510 4.550 0.000 0.000 0.330 237 Y C 1.524 177.498 175.900 0.123 0.000 1.136 237 Y CA -0.238 57.925 58.100 0.105 0.000 1.417 237 Y CB 0.442 38.976 38.460 0.123 0.000 1.229 237 Y HN 0.443 nan 8.280 nan 0.000 0.532 238 L N 3.449 124.843 121.223 0.284 0.000 2.051 238 L HA -0.155 4.185 4.340 0.000 0.000 0.214 238 L C -0.013 176.967 176.870 0.183 0.000 1.076 238 L CA 1.736 56.658 54.840 0.138 0.000 0.758 238 L CB -0.632 41.422 42.059 -0.009 0.000 0.890 238 L HN 0.407 nan 8.230 nan 0.000 0.433 239 F N -0.810 119.345 119.950 0.342 0.000 2.450 239 F HA 0.503 5.030 4.527 0.000 0.000 0.332 239 F C 0.622 176.550 175.800 0.214 0.000 1.093 239 F CA -0.479 57.633 58.000 0.186 0.000 1.003 239 F CB 1.034 39.967 39.000 -0.111 0.000 1.151 239 F HN 0.167 nan 8.300 nan 0.000 0.474 240 C N 0.242 119.799 119.300 0.429 0.000 3.336 240 C HA 0.795 5.255 4.460 0.000 0.000 0.339 240 C C -0.619 174.506 174.990 0.224 0.000 1.468 240 C CA -1.836 57.358 59.018 0.294 0.000 1.287 240 C CB 1.566 29.491 27.740 0.307 0.000 1.682 240 C HN 0.925 nan 8.230 nan 0.000 0.451 241 R N 0.579 121.172 120.500 0.155 0.000 2.738 241 R HA 0.638 4.978 4.340 0.000 0.000 0.268 241 R C -1.078 175.319 176.300 0.160 0.000 1.062 241 R CA -0.367 55.801 56.100 0.114 0.000 1.158 241 R CB 0.060 30.405 30.300 0.075 0.000 1.046 241 R HN 0.559 nan 8.270 nan 0.000 0.493 242 V N 2.063 122.053 119.914 0.127 0.000 2.488 242 V HA 0.289 4.409 4.120 0.000 0.000 0.293 242 V C -0.025 176.121 176.094 0.086 0.000 1.027 242 V CA -0.850 61.534 62.300 0.140 0.000 0.862 242 V CB 1.324 33.259 31.823 0.187 0.000 1.008 242 V HN 0.681 nan 8.190 nan 0.000 0.428 243 R N 2.643 123.186 120.500 0.072 0.000 2.649 243 R HA 0.263 4.603 4.340 0.000 0.000 0.270 243 R C 1.688 178.015 176.300 0.046 0.000 1.105 243 R CA -0.447 55.684 56.100 0.052 0.000 1.193 243 R CB 0.757 31.083 30.300 0.043 0.000 1.120 243 R HN 0.789 nan 8.270 nan 0.000 0.561 244 K N 1.047 121.468 120.400 0.036 0.000 2.189 244 K HA -0.267 4.053 4.320 0.000 0.000 0.207 244 K C 0.941 177.561 176.600 0.033 0.000 1.046 244 K CA 2.255 58.561 56.287 0.032 0.000 0.928 244 K CB -0.304 32.211 32.500 0.026 0.000 0.720 244 K HN 0.617 nan 8.250 nan 0.000 0.458 245 N N 0.351 119.070 118.700 0.033 0.000 2.398 245 N HA -0.004 4.736 4.740 0.000 0.000 0.188 245 N C 1.115 176.646 175.510 0.036 0.000 1.122 245 N CA 1.010 54.078 53.050 0.031 0.000 0.866 245 N CB 0.425 38.927 38.487 0.025 0.000 0.970 245 N HN 0.543 nan 8.380 nan 0.000 0.462 246 G N -0.531 108.298 108.800 0.048 0.000 2.195 246 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 246 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 246 G C -0.238 174.700 174.900 0.063 0.000 0.984 246 G CA 0.233 45.369 45.100 0.060 0.000 0.633 246 G HN 0.300 nan 8.290 nan 0.000 0.525 247 V N 2.042 121.987 119.914 0.050 0.000 2.470 247 V HA 0.566 4.686 4.120 0.000 0.000 0.276 247 V C 1.098 177.230 176.094 0.064 0.000 1.040 247 V CA 0.043 62.369 62.300 0.043 0.000 1.008 247 V CB 0.874 32.714 31.823 0.028 0.000 0.990 247 V HN 1.078 nan 8.190 nan 0.000 0.477 248 A N 4.680 127.539 122.820 0.064 0.000 2.401 248 A HA 0.671 4.991 4.320 0.000 0.000 0.259 248 A C 0.638 178.265 177.584 0.072 0.000 1.103 248 A CA 0.094 52.194 52.037 0.105 0.000 0.789 248 A CB 0.502 19.541 19.000 0.064 0.000 1.035 248 A HN 1.323 nan 8.150 nan 0.000 0.491 249 A N 4.725 127.607 122.820 0.104 0.000 2.969 249 A HA 0.614 4.934 4.320 0.000 0.000 0.328 249 A C -2.507 175.132 177.584 0.093 0.000 1.355 249 A CA -1.462 50.622 52.037 0.078 0.000 1.018 249 A CB -0.507 18.537 19.000 0.074 0.000 1.159 249 A HN 0.605 nan 8.150 nan 0.000 0.505 250 P HA 0.245 nan 4.420 nan 0.000 0.267 250 P C -0.082 177.263 177.300 0.075 0.000 1.200 250 P CA 0.368 63.512 63.100 0.074 0.000 0.772 250 P CB 0.971 32.678 31.700 0.012 0.000 0.855 251 S N 1.024 116.788 115.700 0.106 0.000 2.562 251 S HA 0.575 5.045 4.470 0.000 0.000 0.274 251 S C 0.043 174.680 174.600 0.060 0.000 1.160 251 S CA -0.234 58.023 58.200 0.094 0.000 0.933 251 S CB 0.866 64.146 63.200 0.134 0.000 1.100 251 S HN 0.334 nan 8.310 nan 0.000 0.468 252 A N 2.883 125.680 122.820 -0.038 0.000 2.308 252 A HA 0.272 4.592 4.320 0.000 0.000 0.217 252 A C 1.643 179.130 177.584 -0.160 0.000 1.216 252 A CA 1.038 52.956 52.037 -0.199 0.000 0.864 252 A CB -0.488 18.416 19.000 -0.160 0.000 0.902 252 A HN 1.123 nan 8.150 nan 0.000 0.499 253 T N -4.085 110.483 114.554 0.022 0.000 2.999 253 T HA 0.216 4.566 4.350 0.000 0.000 0.247 253 T C 0.804 175.644 174.700 0.233 0.000 1.012 253 T CA 0.780 62.936 62.100 0.094 0.000 1.048 253 T CB -0.193 68.707 68.868 0.053 0.000 1.020 253 T HN 0.435 nan 8.240 nan 0.000 0.478 254 S N 1.747 117.604 115.700 0.262 0.000 2.478 254 S HA 0.520 4.990 4.470 0.000 0.000 0.312 254 S C -0.581 174.158 174.600 0.233 0.000 1.094 254 S CA -0.805 57.529 58.200 0.222 0.000 1.081 254 S CB 1.268 64.541 63.200 0.121 0.000 1.007 254 S HN 0.570 nan 8.310 nan 0.000 0.475 255 Q N 2.484 122.275 119.800 -0.015 0.000 2.256 255 Q HA 0.521 4.861 4.340 0.000 0.000 0.232 255 Q C -0.508 175.426 176.000 -0.109 0.000 0.965 255 Q CA -1.039 54.576 55.803 -0.314 0.000 0.908 255 Q CB 0.526 28.826 28.738 -0.729 0.000 1.209 255 Q HN 0.615 nan 8.270 nan 0.000 0.489 256 L N 1.654 122.820 121.223 -0.097 0.000 2.410 256 L HA 0.133 4.473 4.340 0.000 0.000 0.273 256 L C -0.223 176.592 176.870 -0.091 0.000 1.152 256 L CA 0.502 55.306 54.840 -0.060 0.000 0.855 256 L CB 0.928 42.951 42.059 -0.061 0.000 1.129 256 L HN 0.827 nan 8.230 nan 0.000 0.463 257 S N 3.171 118.832 115.700 -0.064 0.000 2.572 257 S HA 0.108 4.578 4.470 0.000 0.000 0.279 257 S C 1.001 175.561 174.600 -0.067 0.000 1.341 257 S CA -0.266 57.905 58.200 -0.048 0.000 1.043 257 S CB 0.388 63.575 63.200 -0.021 0.000 0.887 257 S HN 0.730 nan 8.310 nan 0.000 0.516 258 N N 2.065 120.744 118.700 -0.035 0.000 2.223 258 N HA -0.089 4.651 4.740 0.000 0.000 0.185 258 N C 1.761 177.254 175.510 -0.028 0.000 1.016 258 N CA 1.373 54.406 53.050 -0.028 0.000 0.863 258 N CB -0.667 37.829 38.487 0.014 0.000 0.983 258 N HN 0.695 nan 8.380 nan 0.000 0.429 259 S N -0.475 115.214 115.700 -0.018 0.000 2.419 259 S HA 0.003 4.473 4.470 0.000 0.000 0.233 259 S C 1.784 176.363 174.600 -0.034 0.000 1.016 259 S CA 1.118 59.311 58.200 -0.012 0.000 0.974 259 S CB -0.119 63.079 63.200 -0.004 0.000 0.786 259 S HN 0.451 nan 8.310 nan 0.000 0.492 260 A N 1.096 123.873 122.820 -0.073 0.000 1.861 260 A HA 0.209 4.529 4.320 0.000 0.000 0.212 260 A C 2.078 179.537 177.584 -0.208 0.000 1.199 260 A CA 0.797 52.765 52.037 -0.115 0.000 0.613 260 A CB -0.756 18.171 19.000 -0.123 0.000 0.846 260 A HN 0.504 nan 8.150 nan 0.000 0.446 261 L N -0.335 120.710 121.223 -0.297 0.000 2.081 261 L HA -0.185 4.155 4.340 0.000 0.000 0.212 261 L C 2.724 179.445 176.870 -0.250 0.000 1.080 261 L CA 1.272 55.773 54.840 -0.566 0.000 0.754 261 L CB -0.676 41.083 42.059 -0.500 0.000 0.893 261 L HN 0.516 nan 8.230 nan 0.000 0.433 262 G N -0.825 107.979 108.800 0.008 0.000 2.421 262 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 262 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 262 G C 1.572 176.581 174.900 0.183 0.000 1.143 262 G CA 0.571 45.794 45.100 0.206 0.000 0.784 262 G HN 0.482 nan 8.290 nan 0.000 0.541 263 G N 1.101 109.933 108.800 0.054 0.000 2.448 263 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 263 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 263 G C 1.688 176.623 174.900 0.059 0.000 1.127 263 G CA 0.613 45.745 45.100 0.054 0.000 0.766 263 G HN 0.456 nan 8.290 nan 0.000 0.552 264 I N -0.484 120.066 120.570 -0.033 0.000 2.286 264 I HA -0.106 4.064 4.170 0.000 0.000 0.248 264 I C 2.328 178.480 176.117 0.058 0.000 1.115 264 I CA 0.725 61.982 61.300 -0.072 0.000 1.392 264 I CB -0.235 37.586 38.000 -0.299 0.000 1.065 264 I HN 0.052 nan 8.210 nan 0.000 0.418 265 F N 1.050 121.088 119.950 0.147 0.000 2.113 265 F HA -0.059 4.468 4.527 0.000 0.000 0.297 265 F C 2.573 178.579 175.800 0.343 0.000 1.103 265 F CA 1.658 59.788 58.000 0.217 0.000 1.248 265 F CB -1.137 37.966 39.000 0.171 0.000 0.999 265 F HN -0.009 nan 8.300 nan 0.000 0.475 266 G N -0.816 108.244 108.800 0.433 0.000 2.408 266 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 266 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 266 G C 1.847 176.918 174.900 0.285 0.000 1.150 266 G CA 0.770 46.056 45.100 0.310 0.000 0.776 266 G HN 0.455 nan 8.290 nan 0.000 0.542 267 A N 0.413 123.370 122.820 0.227 0.000 1.873 267 A HA 0.009 4.329 4.320 0.000 0.000 0.215 267 A C 2.523 180.238 177.584 0.219 0.000 1.186 267 A CA 2.364 54.503 52.037 0.171 0.000 0.616 267 A CB -0.952 18.111 19.000 0.105 0.000 0.823 267 A HN 0.266 nan 8.150 nan 0.000 0.442 268 T N -1.165 113.566 114.554 0.295 0.000 2.720 268 T HA -0.179 4.171 4.350 0.000 0.000 0.268 268 T C 1.889 176.887 174.700 0.498 0.000 1.037 268 T CA 1.458 63.783 62.100 0.375 0.000 1.144 268 T CB -0.496 68.637 68.868 0.442 0.000 0.864 268 T HN 0.640 nan 8.240 nan 0.000 0.444 269 H N 1.304 120.659 119.070 0.476 0.000 2.293 269 H HA -0.024 4.532 4.556 0.000 0.000 0.300 269 H C 2.674 178.069 175.328 0.112 0.000 1.082 269 H CA 1.822 57.944 56.048 0.123 0.000 1.308 269 H CB -0.086 29.589 29.762 -0.145 0.000 1.375 269 H HN 0.223 nan 8.280 nan 0.000 0.495 270 R N 0.296 120.905 120.500 0.180 0.000 2.103 270 R HA -0.172 4.168 4.340 0.000 0.000 0.242 270 R C 2.694 179.011 176.300 0.028 0.000 1.142 270 R CA 1.674 57.832 56.100 0.096 0.000 0.960 270 R CB -0.388 29.978 30.300 0.110 0.000 0.858 270 R HN 0.318 nan 8.270 nan 0.000 0.439 271 L N 0.759 122.015 121.223 0.055 0.000 2.013 271 L HA -0.197 4.143 4.340 0.000 0.000 0.212 271 L C 2.021 178.851 176.870 -0.067 0.000 1.073 271 L CA 1.886 56.738 54.840 0.020 0.000 0.753 271 L CB -0.227 41.873 42.059 0.069 0.000 0.890 271 L HN 0.270 nan 8.230 nan 0.000 0.432 272 I N -2.101 118.380 120.570 -0.150 0.000 2.584 272 I HA -0.173 3.997 4.170 0.000 0.000 0.255 272 I C 1.200 176.949 176.117 -0.614 0.000 1.145 272 I CA 0.934 61.990 61.300 -0.407 0.000 1.462 272 I CB -0.132 37.517 38.000 -0.584 0.000 1.102 272 I HN 0.282 nan 8.210 nan 0.000 0.433 273 Y N 0.742 120.878 120.300 -0.273 0.000 2.481 273 Y HA 0.458 5.008 4.550 0.000 0.000 0.247 273 Y C 1.190 176.992 175.900 -0.163 0.000 1.151 273 Y CA 0.174 58.106 58.100 -0.279 0.000 1.238 273 Y CB 0.308 38.451 38.460 -0.529 0.000 1.179 273 Y HN 0.179 nan 8.280 nan 0.000 0.524 274 G N 0.890 109.686 108.800 -0.007 0.000 2.685 274 G HA2 0.077 4.037 3.960 0.000 0.000 0.387 274 G HA3 0.077 4.037 3.960 0.000 0.000 0.387 274 G C -0.318 174.608 174.900 0.042 0.000 1.324 274 G CA -0.837 44.273 45.100 0.016 0.000 0.878 274 G HN 0.542 nan 8.290 nan 0.000 0.527 275 A N -0.024 122.819 122.820 0.039 0.000 2.386 275 A HA 0.634 4.954 4.320 0.000 0.000 0.248 275 A C 0.901 178.515 177.584 0.049 0.000 1.082 275 A CA 1.002 53.067 52.037 0.046 0.000 0.789 275 A CB 0.221 19.241 19.000 0.032 0.000 1.025 275 A HN 1.551 nan 8.150 nan 0.000 0.490 276 K N 1.947 122.378 120.400 0.052 0.000 2.118 276 K HA 0.246 4.567 4.320 0.000 0.000 0.264 276 K C -0.464 176.147 176.600 0.019 0.000 1.000 276 K CA -0.738 55.573 56.287 0.040 0.000 0.929 276 K CB 0.558 33.080 32.500 0.036 0.000 1.021 276 K HN 0.613 nan 8.250 nan 0.000 0.463 277 D N 1.287 121.693 120.400 0.011 0.000 2.535 277 D HA -0.152 4.488 4.640 0.000 0.000 0.223 277 D C 0.289 176.589 176.300 -0.000 0.000 1.264 277 D CA 0.852 54.853 54.000 0.002 0.000 0.883 277 D CB 0.501 41.298 40.800 -0.005 0.000 1.245 277 D HN 0.753 nan 8.370 nan 0.000 0.539 278 D N -1.491 118.908 120.400 -0.002 0.000 2.360 278 D HA -0.075 4.565 4.640 0.000 0.000 0.210 278 D C 1.645 177.940 176.300 -0.009 0.000 1.047 278 D CA 0.518 54.516 54.000 -0.004 0.000 0.854 278 D CB -0.488 40.311 40.800 -0.002 0.000 0.936 278 D HN 0.258 nan 8.370 nan 0.000 0.514 279 S N 0.740 116.433 115.700 -0.011 0.000 2.400 279 S HA -0.147 4.323 4.470 0.000 0.000 0.234 279 S C 2.191 176.779 174.600 -0.021 0.000 1.049 279 S CA 1.698 59.889 58.200 -0.015 0.000 1.039 279 S CB -1.250 61.941 63.200 -0.016 0.000 0.856 279 S HN 0.715 nan 8.310 nan 0.000 0.465 280 G N 0.457 109.242 108.800 -0.025 0.000 2.176 280 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 280 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 280 G C -0.008 174.862 174.900 -0.049 0.000 0.979 280 G CA 0.257 45.337 45.100 -0.033 0.000 0.641 280 G HN 0.689 nan 8.290 nan 0.000 0.530 281 Q N -0.223 119.549 119.800 -0.047 0.000 2.651 281 Q HA 0.514 4.854 4.340 0.000 0.000 0.224 281 Q C 0.847 176.787 176.000 -0.100 0.000 1.094 281 Q CA 0.166 55.931 55.803 -0.063 0.000 1.018 281 Q CB 0.589 29.303 28.738 -0.039 0.000 1.292 281 Q HN 0.427 nan 8.270 nan 0.000 0.588 282 R N -0.257 120.146 120.500 -0.161 0.000 2.720 282 R HA 0.214 4.554 4.340 0.000 0.000 0.272 282 R C -0.957 175.205 176.300 -0.229 0.000 0.991 282 R CA -0.609 55.304 56.100 -0.311 0.000 1.010 282 R CB 0.815 30.773 30.300 -0.570 0.000 1.141 282 R HN 0.633 nan 8.270 nan 0.000 0.494 283 Y N -0.526 119.738 120.300 -0.061 0.000 4.366 283 Y HA -0.221 4.329 4.550 0.000 0.000 0.236 283 Y C 0.845 176.669 175.900 -0.127 0.000 1.142 283 Y CA -0.091 57.960 58.100 -0.081 0.000 2.024 283 Y CB -2.212 36.215 38.460 -0.055 0.000 1.621 283 Y HN 0.598 nan 8.280 nan 0.000 0.694 284 L N -1.527 119.687 121.223 -0.015 0.000 2.395 284 L HA 0.289 4.629 4.340 0.000 0.000 0.218 284 L C 1.404 178.115 176.870 -0.266 0.000 1.130 284 L CA 1.038 55.826 54.840 -0.086 0.000 0.826 284 L CB -0.115 41.913 42.059 -0.051 0.000 0.941 284 L HN 0.381 nan 8.230 nan 0.000 0.451 285 A N -1.975 120.632 122.820 -0.355 0.000 2.569 285 A HA 0.520 4.840 4.320 0.000 0.000 0.290 285 A C -1.268 176.043 177.584 -0.455 0.000 1.136 285 A CA -0.657 50.854 52.037 -0.877 0.000 0.710 285 A CB 0.713 19.490 19.000 -0.371 0.000 1.303 285 A HN 0.008 nan 8.150 nan 0.000 0.413 286 W N 1.033 122.140 121.300 -0.321 0.000 2.123 286 W HA 0.453 5.113 4.660 -0.000 0.000 0.351 286 W C 0.842 177.337 176.519 -0.040 0.000 1.292 286 W CA 0.781 58.090 57.345 -0.059 0.000 1.263 286 W CB 0.482 30.078 29.460 0.226 0.000 1.165 286 W HN 1.060 nan 8.180 nan 0.000 0.590 287 S N -1.394 114.294 115.700 -0.021 0.000 2.643 287 S HA 0.505 4.975 4.470 0.000 0.000 0.270 287 S C 0.764 175.038 174.600 -0.542 0.000 1.166 287 S CA -0.296 57.854 58.200 -0.084 0.000 0.815 287 S CB 1.014 64.266 63.200 0.087 0.000 1.139 287 S HN 0.700 nan 8.310 nan 0.000 0.472 288 G N 0.671 109.375 108.800 -0.161 0.000 2.728 288 G HA2 -0.325 3.635 3.960 0.000 0.000 0.224 288 G HA3 -0.325 3.635 3.960 0.000 0.000 0.224 288 G C 0.980 175.788 174.900 -0.153 0.000 1.123 288 G CA 2.018 47.087 45.100 -0.051 0.000 0.755 288 G HN 0.895 nan 8.290 nan 0.000 0.622 289 H N -0.243 118.654 119.070 -0.287 0.000 2.539 289 H HA 0.319 4.875 4.556 0.000 0.000 0.269 289 H C 2.673 177.795 175.328 -0.344 0.000 0.980 289 H CA 0.503 56.407 56.048 -0.241 0.000 1.152 289 H CB 0.296 29.995 29.762 -0.105 0.000 1.407 289 H HN 0.320 nan 8.280 nan 0.000 0.564 290 S N -0.086 115.355 115.700 -0.432 0.000 2.402 290 S HA -0.206 4.264 4.470 0.000 0.000 0.233 290 S C 2.276 176.766 174.600 -0.182 0.000 1.030 290 S CA 1.058 59.064 58.200 -0.323 0.000 1.003 290 S CB -0.107 62.910 63.200 -0.305 0.000 0.813 290 S HN 0.592 nan 8.310 nan 0.000 0.477 291 A N 0.959 123.645 122.820 -0.223 0.000 2.081 291 A HA 0.159 4.479 4.320 0.000 0.000 0.214 291 A C 2.099 179.640 177.584 -0.072 0.000 1.158 291 A CA 0.387 52.460 52.037 0.060 0.000 0.724 291 A CB -0.180 18.885 19.000 0.110 0.000 0.826 291 A HN 0.326 nan 8.150 nan 0.000 0.463 292 R N -0.585 119.779 120.500 -0.226 0.000 2.055 292 R HA -0.042 4.298 4.340 0.000 0.000 0.228 292 R C 2.078 178.189 176.300 -0.314 0.000 1.143 292 R CA 1.482 57.435 56.100 -0.244 0.000 0.945 292 R CB -0.494 29.587 30.300 -0.365 0.000 0.841 292 R HN 0.311 nan 8.270 nan 0.000 0.429 293 V N 0.248 119.826 119.914 -0.560 0.000 2.231 293 V HA -0.266 3.854 4.120 0.000 0.000 0.248 293 V C 2.351 178.255 176.094 -0.317 0.000 1.054 293 V CA 2.283 64.103 62.300 -0.800 0.000 1.015 293 V CB -1.061 30.417 31.823 -0.576 0.000 0.638 293 V HN 0.654 nan 8.190 nan 0.000 0.444 294 G N -0.986 107.734 108.800 -0.133 0.000 2.418 294 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 294 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 294 G C 1.741 176.687 174.900 0.076 0.000 1.158 294 G CA 1.152 46.263 45.100 0.018 0.000 0.771 294 G HN 0.650 nan 8.290 nan 0.000 0.545 295 A N 1.252 124.083 122.820 0.020 0.000 1.855 295 A HA 0.314 4.634 4.320 0.000 0.000 0.215 295 A C 2.867 180.427 177.584 -0.040 0.000 1.191 295 A CA 2.232 54.202 52.037 -0.111 0.000 0.613 295 A CB -1.001 17.763 19.000 -0.393 0.000 0.829 295 A HN 0.847 nan 8.150 nan 0.000 0.442 296 A N 0.159 122.979 122.820 -0.001 0.000 1.884 296 A HA -0.278 4.042 4.320 0.000 0.000 0.219 296 A C 2.263 179.861 177.584 0.024 0.000 1.197 296 A CA 1.999 54.068 52.037 0.053 0.000 0.637 296 A CB -0.639 18.415 19.000 0.090 0.000 0.827 296 A HN 0.582 nan 8.150 nan 0.000 0.450 297 R N -0.718 119.790 120.500 0.014 0.000 2.080 297 R HA -0.147 4.193 4.340 0.000 0.000 0.236 297 R C 1.889 178.209 176.300 0.032 0.000 1.137 297 R CA 1.515 57.628 56.100 0.023 0.000 0.943 297 R CB -0.665 29.646 30.300 0.019 0.000 0.846 297 R HN 0.498 nan 8.270 nan 0.000 0.431 298 D N 0.579 121.010 120.400 0.052 0.000 2.116 298 D HA -0.198 4.442 4.640 0.000 0.000 0.193 298 D C 1.950 178.279 176.300 0.048 0.000 0.998 298 D CA 1.533 55.576 54.000 0.072 0.000 0.836 298 D CB -0.161 40.731 40.800 0.153 0.000 0.951 298 D HN 0.224 nan 8.370 nan 0.000 0.449 299 M N 0.249 119.867 119.600 0.030 0.000 2.117 299 M HA -0.141 4.339 4.480 0.000 0.000 0.262 299 M C 2.348 178.659 176.300 0.019 0.000 1.065 299 M CA 1.434 56.747 55.300 0.021 0.000 1.114 299 M CB -0.197 32.412 32.600 0.014 0.000 1.361 299 M HN -0.014 nan 8.290 nan 0.000 0.408 300 A N 0.346 123.175 122.820 0.015 0.000 1.883 300 A HA -0.196 4.124 4.320 0.000 0.000 0.217 300 A C 2.195 179.785 177.584 0.011 0.000 1.186 300 A CA 1.708 53.750 52.037 0.008 0.000 0.624 300 A CB -0.741 18.261 19.000 0.003 0.000 0.822 300 A HN 0.402 nan 8.150 nan 0.000 0.444 301 R N -0.820 119.690 120.500 0.017 0.000 2.083 301 R HA -0.142 4.198 4.340 0.000 0.000 0.237 301 R C 2.299 178.610 176.300 0.017 0.000 1.137 301 R CA 1.301 57.412 56.100 0.017 0.000 0.951 301 R CB -0.482 29.831 30.300 0.022 0.000 0.851 301 R HN 0.512 nan 8.270 nan 0.000 0.434 302 A N -0.177 122.656 122.820 0.022 0.000 2.225 302 A HA 0.018 4.338 4.320 0.000 0.000 0.215 302 A C 1.329 178.923 177.584 0.016 0.000 1.164 302 A CA 1.225 53.275 52.037 0.022 0.000 0.710 302 A CB -0.387 18.630 19.000 0.028 0.000 0.780 302 A HN 0.566 nan 8.150 nan 0.000 0.473 303 G N -1.746 107.062 108.800 0.013 0.000 2.137 303 G HA2 -0.181 3.779 3.960 0.000 0.000 0.237 303 G HA3 -0.181 3.779 3.960 0.000 0.000 0.237 303 G C 0.149 175.054 174.900 0.009 0.000 1.002 303 G CA 0.062 45.168 45.100 0.009 0.000 0.702 303 G HN 0.810 nan 8.290 nan 0.000 0.515 304 V N 1.223 121.144 119.914 0.011 0.000 2.843 304 V HA 0.491 4.611 4.120 0.000 0.000 0.305 304 V C 1.449 177.549 176.094 0.009 0.000 1.065 304 V CA 0.332 62.639 62.300 0.012 0.000 1.116 304 V CB 1.542 33.374 31.823 0.015 0.000 0.968 304 V HN 1.138 nan 8.190 nan 0.000 0.487 305 S N 3.429 119.135 115.700 0.010 0.000 2.548 305 S HA 0.232 4.702 4.470 0.000 0.000 0.277 305 S C 0.897 175.503 174.600 0.010 0.000 1.315 305 S CA -0.482 57.723 58.200 0.008 0.000 1.050 305 S CB 0.636 63.842 63.200 0.009 0.000 0.918 305 S HN 0.442 nan 8.310 nan 0.000 0.497 306 I N 4.000 124.571 120.570 0.001 0.000 2.194 306 I HA -0.022 4.148 4.170 0.000 0.000 0.246 306 I C -0.887 175.240 176.117 0.015 0.000 1.093 306 I CA 1.031 62.328 61.300 -0.005 0.000 1.355 306 I CB -1.275 36.712 38.000 -0.021 0.000 1.046 306 I HN 0.602 nan 8.210 nan 0.000 0.413 307 P HA -0.184 nan 4.420 nan 0.000 0.216 307 P C 1.596 178.921 177.300 0.041 0.000 1.150 307 P CA 1.542 64.658 63.100 0.027 0.000 0.837 307 P CB 0.011 31.721 31.700 0.018 0.000 0.786 308 E N -1.111 119.110 120.200 0.035 0.000 2.122 308 E HA -0.030 4.320 4.350 0.000 0.000 0.190 308 E C 2.051 178.688 176.600 0.062 0.000 0.977 308 E CA 0.412 56.836 56.400 0.039 0.000 0.820 308 E CB -0.292 29.424 29.700 0.025 0.000 0.770 308 E HN 0.186 nan 8.360 nan 0.000 0.462 309 I N 0.757 121.367 120.570 0.067 0.000 2.208 309 I HA -0.318 3.852 4.170 0.000 0.000 0.245 309 I C 2.458 178.713 176.117 0.231 0.000 1.097 309 I CA 1.162 62.526 61.300 0.106 0.000 1.363 309 I CB -0.247 37.785 38.000 0.053 0.000 1.051 309 I HN 0.207 nan 8.210 nan 0.000 0.413 310 M N -0.045 119.680 119.600 0.208 0.000 2.159 310 M HA -0.266 4.214 4.480 0.000 0.000 0.263 310 M C 2.371 178.838 176.300 0.279 0.000 1.063 310 M CA 1.852 57.368 55.300 0.361 0.000 1.110 310 M CB -0.349 32.377 32.600 0.209 0.000 1.374 310 M HN 0.173 nan 8.290 nan 0.000 0.411 311 Q N 0.483 120.364 119.800 0.135 0.000 2.167 311 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 311 Q C 1.840 177.845 176.000 0.008 0.000 0.970 311 Q CA 1.889 57.724 55.803 0.053 0.000 0.855 311 Q CB -0.150 28.606 28.738 0.030 0.000 0.911 311 Q HN 0.472 nan 8.270 nan 0.000 0.438 312 A N -0.083 122.763 122.820 0.042 0.000 1.858 312 A HA -0.045 4.275 4.320 0.000 0.000 0.216 312 A C 2.195 179.692 177.584 -0.145 0.000 1.190 312 A CA 1.531 53.556 52.037 -0.020 0.000 0.617 312 A CB -1.227 17.792 19.000 0.032 0.000 0.827 312 A HN 0.543 nan 8.150 nan 0.000 0.443 313 G N -2.416 106.262 108.800 -0.204 0.000 2.985 313 G HA2 0.367 4.327 3.960 0.000 0.000 0.209 313 G HA3 0.367 4.327 3.960 0.000 0.000 0.209 313 G C 1.170 175.422 174.900 -1.081 0.000 1.165 313 G CA 0.590 45.048 45.100 -1.070 0.000 0.776 313 G HN 1.678 nan 8.290 nan 0.000 0.541 314 G N -1.113 107.408 108.800 -0.465 0.000 2.168 314 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 314 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 314 G C 0.567 175.331 174.900 -0.226 0.000 0.977 314 G CA 0.073 44.985 45.100 -0.314 0.000 0.659 314 G HN 0.293 nan 8.290 nan 0.000 0.533 315 W N 0.048 121.342 121.300 -0.009 0.000 2.123 315 W HA 0.406 5.066 4.660 0.000 0.000 0.351 315 W C 1.586 178.100 176.519 -0.009 0.000 1.292 315 W CA 0.889 58.231 57.345 -0.006 0.000 1.263 315 W CB 0.222 29.678 29.460 -0.006 0.000 1.165 315 W HN 0.386 nan 8.180 nan 0.000 0.590 316 T N -2.222 112.464 114.554 0.220 0.000 2.975 316 T HA 0.068 4.418 4.350 0.000 0.000 0.257 316 T C 0.115 174.876 174.700 0.101 0.000 1.003 316 T CA 0.028 62.198 62.100 0.118 0.000 0.932 316 T CB 0.192 69.105 68.868 0.074 0.000 1.087 316 T HN 0.270 nan 8.240 nan 0.000 0.512 317 N N -0.543 118.231 118.700 0.122 0.000 3.002 317 N HA 0.572 5.312 4.740 0.000 0.000 0.331 317 N C 0.082 175.594 175.510 0.004 0.000 1.384 317 N CA -0.679 52.402 53.050 0.051 0.000 0.780 317 N CB 1.930 40.438 38.487 0.035 0.000 1.492 317 N HN -0.116 nan 8.380 nan 0.000 0.608 318 V N 1.187 121.066 119.914 -0.058 0.000 3.346 318 V HA 0.236 4.356 4.120 0.000 0.000 0.309 318 V C 0.286 176.266 176.094 -0.190 0.000 1.457 318 V CA -0.085 62.143 62.300 -0.120 0.000 1.069 318 V CB -0.329 31.448 31.823 -0.076 0.000 0.944 318 V HN 0.561 nan 8.190 nan 0.000 0.449 319 N N 0.436 119.020 118.700 -0.194 0.000 2.368 319 N HA 0.068 4.808 4.740 0.000 0.000 0.176 319 N C 1.537 176.850 175.510 -0.328 0.000 1.021 319 N CA 0.606 53.528 53.050 -0.214 0.000 0.888 319 N CB 0.042 38.445 38.487 -0.141 0.000 0.995 319 N HN 0.233 nan 8.380 nan 0.000 0.437 320 I N 0.825 121.122 120.570 -0.454 0.000 2.286 320 I HA -0.081 4.089 4.170 0.000 0.000 0.245 320 I C 1.975 177.569 176.117 -0.872 0.000 1.104 320 I CA 0.559 61.450 61.300 -0.681 0.000 1.397 320 I CB -1.002 36.611 38.000 -0.644 0.000 1.072 320 I HN -0.105 nan 8.210 nan 0.000 0.417 321 V N 0.814 120.214 119.914 -0.856 0.000 2.370 321 V HA -0.318 3.802 4.120 0.000 0.000 0.252 321 V C 2.600 178.483 176.094 -0.352 0.000 1.068 321 V CA 1.599 63.496 62.300 -0.673 0.000 1.061 321 V CB -0.731 30.723 31.823 -0.614 0.000 0.656 321 V HN 0.335 nan 8.190 nan 0.000 0.455 322 M N -0.234 119.183 119.600 -0.305 0.000 2.236 322 M HA -0.037 4.443 4.480 0.000 0.000 0.266 322 M C 2.169 178.370 176.300 -0.166 0.000 1.070 322 M CA 1.244 56.432 55.300 -0.187 0.000 1.137 322 M CB -1.514 30.994 32.600 -0.153 0.000 1.378 322 M HN 0.416 nan 8.290 nan 0.000 0.426 323 N N 0.882 119.433 118.700 -0.247 0.000 2.069 323 N HA -0.191 4.549 4.740 0.000 0.000 0.191 323 N C 1.549 176.998 175.510 -0.102 0.000 1.031 323 N CA 1.638 54.563 53.050 -0.207 0.000 0.852 323 N CB -0.292 38.011 38.487 -0.308 0.000 1.018 323 N HN 0.252 nan 8.380 nan 0.000 0.423 324 Y N 1.104 121.335 120.300 -0.115 0.000 2.315 324 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 324 Y C 2.187 178.046 175.900 -0.069 0.000 1.154 324 Y CA 0.744 58.790 58.100 -0.090 0.000 1.229 324 Y CB -0.561 37.836 38.460 -0.104 0.000 0.980 324 Y HN 0.194 nan 8.280 nan 0.000 0.540 325 I N -1.202 119.408 120.570 0.066 0.000 2.385 325 I HA -0.071 4.099 4.170 0.000 0.000 0.244 325 I C 1.110 177.234 176.117 0.011 0.000 1.089 325 I CA 0.205 61.522 61.300 0.028 0.000 1.410 325 I CB -0.710 37.291 38.000 0.003 0.000 1.117 325 I HN -0.255 nan 8.210 nan 0.000 0.429 326 R N 3.438 123.935 120.500 -0.005 0.000 2.853 326 R HA -0.170 4.170 4.340 0.000 0.000 0.146 326 R C -0.006 176.294 176.300 -0.001 0.000 0.365 326 R CA 0.472 56.567 56.100 -0.008 0.000 0.556 326 R CB -1.508 28.781 30.300 -0.018 0.000 1.560 326 R HN 0.690 nan 8.270 nan 0.000 0.521 327 N N -0.324 118.378 118.700 0.003 0.000 2.372 327 N HA 0.063 4.803 4.740 0.000 0.000 0.242 327 N C -0.053 175.460 175.510 0.004 0.000 1.124 327 N CA 0.176 53.229 53.050 0.005 0.000 0.824 327 N CB 0.415 38.908 38.487 0.010 0.000 1.468 327 N HN -0.001 nan 8.380 nan 0.000 0.470 333 G N 0.739 109.538 108.800 -0.000 0.000 2.153 333 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 333 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 333 G C 1.243 176.142 174.900 -0.001 0.000 0.994 333 G CA 1.093 46.193 45.100 -0.000 0.000 0.698 333 G HN 1.844 nan 8.290 nan 0.000 0.521 334 A N -0.638 122.181 122.820 -0.001 0.000 2.139 334 A HA 0.040 4.360 4.320 0.000 0.000 0.221 334 A C 2.428 180.011 177.584 -0.002 0.000 1.159 334 A CA 2.223 54.259 52.037 -0.001 0.000 0.662 334 A CB -0.301 18.698 19.000 -0.002 0.000 0.796 334 A HN 0.558 nan 8.150 nan 0.000 0.463 335 M N -0.578 119.021 119.600 -0.002 0.000 2.102 335 M HA -0.080 4.400 4.480 0.000 0.000 0.259 335 M C 2.427 178.726 176.300 -0.001 0.000 1.083 335 M CA 1.838 57.136 55.300 -0.002 0.000 1.141 335 M CB -1.513 31.085 32.600 -0.002 0.000 1.318 335 M HN 0.492 nan 8.290 nan 0.000 0.421 336 V N -0.660 119.254 119.914 -0.001 0.000 2.546 336 V HA -0.279 3.841 4.120 0.000 0.000 0.254 336 V C 2.247 178.341 176.094 -0.000 0.000 1.076 336 V CA 1.818 64.118 62.300 -0.001 0.000 1.087 336 V CB -1.100 30.723 31.823 -0.000 0.000 0.674 336 V HN 0.375 nan 8.190 nan 0.000 0.470 337 R N -0.007 120.493 120.500 -0.000 0.000 2.070 337 R HA 0.028 4.368 4.340 0.000 0.000 0.232 337 R C 2.433 178.733 176.300 -0.001 0.000 1.138 337 R CA 2.227 58.327 56.100 -0.000 0.000 0.936 337 R CB -0.609 29.691 30.300 -0.000 0.000 0.839 337 R HN 0.483 nan 8.270 nan 0.000 0.429 338 L N 0.176 121.399 121.223 -0.001 0.000 2.046 338 L HA -0.189 4.151 4.340 0.000 0.000 0.208 338 L C 2.099 178.969 176.870 -0.001 0.000 1.077 338 L CA 1.077 55.917 54.840 -0.001 0.000 0.747 338 L CB -0.187 41.871 42.059 -0.002 0.000 0.896 338 L HN 0.179 nan 8.230 nan 0.000 0.432 339 L N -0.847 120.375 121.223 -0.001 0.000 2.056 339 L HA -0.200 4.140 4.340 0.000 0.000 0.207 339 L C 2.406 179.276 176.870 -0.001 0.000 1.078 339 L CA 1.285 56.125 54.840 -0.001 0.000 0.749 339 L CB -0.413 41.645 42.059 -0.001 0.000 0.901 339 L HN 0.134 nan 8.230 nan 0.000 0.433 340 E N -0.490 119.709 120.200 -0.001 0.000 2.085 340 E HA -0.192 4.158 4.350 0.000 0.000 0.194 340 E C 0.664 177.264 176.600 -0.000 0.000 0.994 340 E CA 1.355 57.755 56.400 -0.000 0.000 0.801 340 E CB 0.104 29.804 29.700 -0.000 0.000 0.743 340 E HN 0.389 nan 8.360 nan 0.000 0.453 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683