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 3dm7_1_B DATA FIRST_RESID 12 DATA SEQUENCE AKAFLGLAKC EEEVDAIERE VELYRLNKXK PVYEKRDAYI DEIAEFWKIV DATA SEQUENCE LSQHVSFANY IRASDFKYXD TIDKIKVEWL ALESEXYDTR DFSITFHFHG DATA SEQUENCE IEGDFKEQQV TKVFQIKKXX XXXXDGILTS EPVPIEWPQS YDSINPDLXK DATA SEQUENCE DKRSPEGKKK YRQGXKTIFG WFRWTGLKPG KEFPHGDSLA SLFSEEIYPF DATA SEQUENCE CVKYYAEAQR D 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.543 177.584 -0.068 0.000 1.274 12 A CA 0.000 51.864 52.037 -0.289 0.000 0.836 12 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 13 K N 0.814 121.206 120.400 -0.014 0.000 2.366 13 K HA 0.235 4.799 4.320 0.407 0.000 0.198 13 K C 1.975 178.627 176.600 0.088 0.000 1.044 13 K CA 0.874 57.180 56.287 0.033 0.000 0.973 13 K CB 0.006 32.518 32.500 0.019 0.000 0.767 13 K HN 0.472 nan 8.250 nan 0.000 0.475 14 A N 0.976 123.883 122.820 0.145 0.000 1.874 14 A HA -0.058 4.506 4.320 0.407 0.000 0.214 14 A C 1.724 179.482 177.584 0.289 0.000 1.189 14 A CA 0.826 52.987 52.037 0.206 0.000 0.615 14 A CB -0.473 18.677 19.000 0.250 0.000 0.830 14 A HN 0.109 nan 8.150 nan 0.000 0.443 15 F N 0.023 119.977 119.950 0.007 0.000 2.161 15 F HA -0.137 4.634 4.527 0.407 0.000 0.300 15 F C 2.081 177.886 175.800 0.008 0.000 1.089 15 F CA 0.938 58.943 58.000 0.007 0.000 1.282 15 F CB -0.859 38.145 39.000 0.007 0.000 1.010 15 F HN 0.229 nan 8.300 nan 0.000 0.485 16 L N -0.478 120.873 121.223 0.213 0.000 2.093 16 L HA -0.049 4.535 4.340 0.407 0.000 0.208 16 L C 2.489 179.407 176.870 0.080 0.000 1.085 16 L CA 1.574 56.483 54.840 0.114 0.000 0.755 16 L CB -0.900 41.205 42.059 0.077 0.000 0.904 16 L HN 0.191 nan 8.230 nan 0.000 0.435 17 G N -0.117 108.731 108.800 0.081 0.000 2.402 17 G HA2 -0.207 3.997 3.960 0.407 0.000 0.216 17 G HA3 -0.207 3.997 3.960 0.407 0.000 0.216 17 G C 1.521 176.443 174.900 0.037 0.000 1.162 17 G CA 0.753 45.884 45.100 0.052 0.000 0.777 17 G HN 0.351 nan 8.290 nan 0.000 0.539 18 L N 0.705 121.949 121.223 0.035 0.000 2.083 18 L HA -0.076 4.508 4.340 0.407 0.000 0.209 18 L C 3.413 180.284 176.870 0.001 0.000 1.083 18 L CA 0.993 55.831 54.840 -0.002 0.000 0.752 18 L CB -0.478 41.548 42.059 -0.055 0.000 0.899 18 L HN 0.310 nan 8.230 nan 0.000 0.433 19 A N 0.311 123.144 122.820 0.021 0.000 1.908 19 A HA -0.226 4.338 4.320 0.407 0.000 0.218 19 A C 2.341 179.938 177.584 0.021 0.000 1.181 19 A CA 1.742 53.793 52.037 0.023 0.000 0.627 19 A CB -0.341 18.685 19.000 0.043 0.000 0.818 19 A HN 0.336 nan 8.150 nan 0.000 0.445 20 K N -0.912 119.503 120.400 0.024 0.000 2.097 20 K HA -0.117 4.447 4.320 0.407 0.000 0.205 20 K C 2.067 178.676 176.600 0.015 0.000 1.050 20 K CA 1.351 57.651 56.287 0.020 0.000 0.938 20 K CB -0.441 32.073 32.500 0.022 0.000 0.718 20 K HN 0.560 nan 8.250 nan 0.000 0.442 21 C N 1.507 120.814 119.300 0.011 0.000 2.429 21 C HA -0.045 4.659 4.460 0.407 0.000 0.277 21 C C 2.457 177.450 174.990 0.005 0.000 1.262 21 C CA 0.571 59.593 59.018 0.006 0.000 1.733 21 C CB -0.565 27.176 27.740 0.002 0.000 2.010 21 C HN 0.451 nan 8.230 nan 0.000 0.483 22 E N 0.967 121.169 120.200 0.004 0.000 2.110 22 E HA -0.169 4.426 4.350 0.407 0.000 0.193 22 E C 1.944 178.550 176.600 0.011 0.000 0.988 22 E CA 1.131 57.533 56.400 0.004 0.000 0.804 22 E CB -0.453 29.248 29.700 0.001 0.000 0.745 22 E HN 0.698 nan 8.360 nan 0.000 0.458 23 E N 0.600 120.808 120.200 0.013 0.000 2.106 23 E HA -0.183 4.411 4.350 0.407 0.000 0.192 23 E C 2.066 178.676 176.600 0.016 0.000 0.984 23 E CA 0.911 57.321 56.400 0.017 0.000 0.806 23 E CB -0.020 29.690 29.700 0.018 0.000 0.750 23 E HN 0.290 nan 8.360 nan 0.000 0.458 24 E N 0.473 120.680 120.200 0.013 0.000 2.106 24 E HA -0.144 4.450 4.350 0.407 0.000 0.192 24 E C 2.018 178.625 176.600 0.010 0.000 0.984 24 E CA 0.686 57.093 56.400 0.011 0.000 0.806 24 E CB 0.246 29.951 29.700 0.008 0.000 0.750 24 E HN 0.022 nan 8.360 nan 0.000 0.458 25 V N 1.856 121.775 119.914 0.010 0.000 2.295 25 V HA -0.253 4.111 4.120 0.407 0.000 0.246 25 V C 1.768 177.872 176.094 0.016 0.000 1.049 25 V CA 2.119 64.424 62.300 0.010 0.000 1.024 25 V CB -0.447 31.380 31.823 0.008 0.000 0.648 25 V HN 0.330 nan 8.190 nan 0.000 0.447 26 D N 0.350 120.761 120.400 0.020 0.000 2.144 26 D HA -0.114 4.770 4.640 0.407 0.000 0.199 26 D C 2.214 178.532 176.300 0.030 0.000 0.984 26 D CA 1.584 55.600 54.000 0.027 0.000 0.834 26 D CB -0.220 40.598 40.800 0.029 0.000 0.955 26 D HN 0.460 nan 8.370 nan 0.000 0.465 27 A N 0.845 123.680 122.820 0.025 0.000 1.898 27 A HA -0.110 4.454 4.320 0.407 0.000 0.216 27 A C 2.363 179.961 177.584 0.024 0.000 1.181 27 A CA 0.736 52.789 52.037 0.026 0.000 0.620 27 A CB -0.620 18.393 19.000 0.021 0.000 0.819 27 A HN 0.165 nan 8.150 nan 0.000 0.442 28 I N -0.466 120.114 120.570 0.016 0.000 2.315 28 I HA -0.184 4.230 4.170 0.407 0.000 0.248 28 I C 2.381 178.507 176.117 0.015 0.000 1.117 28 I CA 1.040 62.345 61.300 0.008 0.000 1.404 28 I CB -0.279 37.720 38.000 -0.002 0.000 1.071 28 I HN 0.282 nan 8.210 nan 0.000 0.419 29 E N 0.584 120.797 120.200 0.023 0.000 2.110 29 E HA -0.243 4.351 4.350 0.407 0.000 0.193 29 E C 2.159 178.786 176.600 0.044 0.000 0.988 29 E CA 1.018 57.437 56.400 0.031 0.000 0.804 29 E CB -0.310 29.411 29.700 0.035 0.000 0.745 29 E HN 0.437 nan 8.360 nan 0.000 0.458 30 R N 0.983 121.512 120.500 0.048 0.000 2.075 30 R HA -0.120 4.464 4.340 0.407 0.000 0.232 30 R C 2.239 178.578 176.300 0.065 0.000 1.126 30 R CA 1.507 57.645 56.100 0.062 0.000 0.963 30 R CB -0.069 30.269 30.300 0.064 0.000 0.858 30 R HN 0.133 nan 8.270 nan 0.000 0.435 31 E N -0.131 120.101 120.200 0.053 0.000 2.085 31 E HA -0.168 4.426 4.350 0.407 0.000 0.194 31 E C 1.795 178.442 176.600 0.078 0.000 0.994 31 E CA 1.565 58.000 56.400 0.057 0.000 0.801 31 E CB 0.117 29.834 29.700 0.028 0.000 0.743 31 E HN 0.218 nan 8.360 nan 0.000 0.453 32 V N 1.319 121.265 119.914 0.054 0.000 2.358 32 V HA -0.240 4.125 4.120 0.407 0.000 0.246 32 V C 2.084 178.251 176.094 0.121 0.000 1.047 32 V CA 2.174 64.519 62.300 0.074 0.000 1.035 32 V CB -0.512 31.331 31.823 0.033 0.000 0.658 32 V HN 0.300 nan 8.190 nan 0.000 0.452 33 E N 0.042 120.289 120.200 0.079 0.000 2.077 33 E HA -0.187 4.407 4.350 0.407 0.000 0.193 33 E C 2.243 178.872 176.600 0.048 0.000 0.989 33 E CA 1.211 57.642 56.400 0.052 0.000 0.800 33 E CB -0.203 29.526 29.700 0.049 0.000 0.746 33 E HN 0.488 nan 8.360 nan 0.000 0.452 34 L N 0.069 121.341 121.223 0.082 0.000 2.093 34 L HA -0.186 4.398 4.340 0.407 0.000 0.208 34 L C 2.512 179.433 176.870 0.085 0.000 1.085 34 L CA 0.956 55.844 54.840 0.080 0.000 0.755 34 L CB -0.377 41.739 42.059 0.096 0.000 0.904 34 L HN 0.201 nan 8.230 nan 0.000 0.435 35 Y N 0.874 121.172 120.300 -0.004 0.000 2.145 35 Y HA -0.297 4.497 4.550 0.407 0.000 0.286 35 Y C 2.888 178.771 175.900 -0.029 0.000 1.145 35 Y CA 1.757 59.851 58.100 -0.010 0.000 1.148 35 Y CB -0.237 38.218 38.460 -0.009 0.000 0.981 35 Y HN -0.001 nan 8.280 nan 0.000 0.507 36 R N 0.185 120.682 120.500 -0.004 0.000 2.073 36 R HA -0.159 4.425 4.340 0.407 0.000 0.234 36 R C 2.267 178.457 176.300 -0.185 0.000 1.134 36 R CA 1.911 57.937 56.100 -0.123 0.000 0.952 36 R CB -0.576 29.689 30.300 -0.057 0.000 0.850 36 R HN 0.473 nan 8.270 nan 0.000 0.433 37 L N 0.611 121.745 121.223 -0.148 0.000 2.012 37 L HA -0.228 4.356 4.340 0.407 0.000 0.210 37 L C 2.080 178.901 176.870 -0.081 0.000 1.073 37 L CA 1.949 56.698 54.840 -0.150 0.000 0.748 37 L CB -0.635 41.372 42.059 -0.087 0.000 0.891 37 L HN 0.353 nan 8.230 nan 0.000 0.431 38 N N -1.026 117.625 118.700 -0.081 0.000 2.244 38 N HA -0.093 4.891 4.740 0.407 0.000 0.183 38 N C 0.603 176.034 175.510 -0.131 0.000 1.016 38 N CA 0.685 53.692 53.050 -0.072 0.000 0.866 38 N CB 0.211 38.661 38.487 -0.061 0.000 0.980 38 N HN 0.174 nan 8.380 nan 0.000 0.430 42 P HA -0.083 nan 4.420 nan 0.000 0.218 42 P C 1.433 178.736 177.300 0.005 0.000 1.149 42 P CA 1.048 64.159 63.100 0.018 0.000 0.817 42 P CB 0.188 31.880 31.700 -0.013 0.000 0.785 43 V N -0.894 118.989 119.914 -0.053 0.000 2.307 43 V HA -0.234 4.130 4.120 0.407 0.000 0.245 43 V C 2.567 178.650 176.094 -0.019 0.000 1.045 43 V CA 1.730 63.975 62.300 -0.091 0.000 1.024 43 V CB -1.595 30.093 31.823 -0.225 0.000 0.651 43 V HN -0.056 nan 8.190 nan 0.000 0.449 44 Y N 1.000 121.326 120.300 0.044 0.000 2.224 44 Y HA -0.172 4.624 4.550 0.411 0.000 0.289 44 Y C 2.559 178.505 175.900 0.077 0.000 1.146 44 Y CA 1.274 59.422 58.100 0.080 0.000 1.182 44 Y CB -0.572 38.017 38.460 0.215 0.000 0.983 44 Y HN 0.394 nan 8.280 nan 0.000 0.524 45 E N 0.007 120.339 120.200 0.219 0.000 2.077 45 E HA -0.204 4.390 4.350 0.407 0.000 0.193 45 E C 2.048 178.662 176.600 0.022 0.000 0.989 45 E CA 1.322 57.788 56.400 0.110 0.000 0.800 45 E CB -0.161 29.581 29.700 0.070 0.000 0.746 45 E HN 0.470 nan 8.360 nan 0.000 0.452 46 K N 0.653 121.052 120.400 -0.001 0.000 2.057 46 K HA -0.108 4.456 4.320 0.407 0.000 0.206 46 K C 2.305 178.850 176.600 -0.092 0.000 1.050 46 K CA 0.733 56.964 56.287 -0.093 0.000 0.935 46 K CB -0.119 32.359 32.500 -0.037 0.000 0.715 46 K HN -0.025 nan 8.250 nan 0.000 0.439 47 R N 1.395 121.932 120.500 0.062 0.000 2.080 47 R HA -0.183 4.402 4.340 0.407 0.000 0.236 47 R C 1.313 177.632 176.300 0.032 0.000 1.137 47 R CA 2.121 58.297 56.100 0.126 0.000 0.943 47 R CB -0.195 30.171 30.300 0.111 0.000 0.846 47 R HN 0.126 nan 8.270 nan 0.000 0.431 48 D N 0.088 120.508 120.400 0.033 0.000 2.263 48 D HA -0.108 4.776 4.640 0.407 0.000 0.208 48 D C 1.551 177.811 176.300 -0.066 0.000 0.971 48 D CA 1.177 55.184 54.000 0.012 0.000 0.867 48 D CB -0.087 40.788 40.800 0.124 0.000 0.929 48 D HN 0.409 nan 8.370 nan 0.000 0.492 49 A N -0.081 122.659 122.820 -0.134 0.000 1.897 49 A HA -0.166 4.398 4.320 0.407 0.000 0.215 49 A C 1.804 179.255 177.584 -0.223 0.000 1.181 49 A CA 0.864 52.773 52.037 -0.213 0.000 0.620 49 A CB -0.770 18.029 19.000 -0.335 0.000 0.821 49 A HN 0.189 nan 8.150 nan 0.000 0.443 50 Y N -0.026 120.199 120.300 -0.126 0.000 2.263 50 Y HA -0.035 4.759 4.550 0.406 0.000 0.292 50 Y C 2.150 177.886 175.900 -0.274 0.000 1.130 50 Y CA 0.734 58.736 58.100 -0.164 0.000 1.179 50 Y CB -0.482 37.886 38.460 -0.154 0.000 0.998 50 Y HN 0.209 nan 8.280 nan 0.000 0.532 51 I N -0.046 120.381 120.570 -0.238 0.000 2.286 51 I HA -0.289 4.125 4.170 0.407 0.000 0.248 51 I C 1.365 177.261 176.117 -0.368 0.000 1.115 51 I CA 1.429 62.359 61.300 -0.617 0.000 1.392 51 I CB -0.335 37.198 38.000 -0.778 0.000 1.065 51 I HN 0.178 nan 8.210 nan 0.000 0.418 52 D N 0.797 121.098 120.400 -0.166 0.000 2.392 52 D HA -0.120 4.764 4.640 0.407 0.000 0.228 52 D C 1.695 177.957 176.300 -0.063 0.000 1.003 52 D CA 0.769 54.727 54.000 -0.070 0.000 0.917 52 D CB -0.046 40.728 40.800 -0.043 0.000 0.890 52 D HN 0.427 nan 8.370 nan 0.000 0.532 53 E N -0.098 120.050 120.200 -0.086 0.000 2.415 53 E HA 0.140 4.734 4.350 0.407 0.000 0.197 53 E C 0.822 177.394 176.600 -0.047 0.000 1.007 53 E CA -0.033 56.341 56.400 -0.044 0.000 0.890 53 E CB 1.124 30.818 29.700 -0.009 0.000 0.891 53 E HN 0.348 nan 8.360 nan 0.000 0.496 54 I N 1.836 122.343 120.570 -0.105 0.000 2.304 54 I HA 0.233 4.647 4.170 0.407 0.000 0.291 54 I C 0.257 176.378 176.117 0.007 0.000 1.018 54 I CA -0.789 60.471 61.300 -0.068 0.000 1.260 54 I CB 1.331 39.219 38.000 -0.187 0.000 1.390 54 I HN -0.169 nan 8.210 nan 0.000 0.475 55 A N 4.938 127.789 122.820 0.052 0.000 2.477 55 A HA 0.219 4.784 4.320 0.407 0.000 0.246 55 A C 0.862 178.517 177.584 0.119 0.000 1.078 55 A CA 0.002 52.085 52.037 0.077 0.000 0.770 55 A CB -0.108 18.930 19.000 0.064 0.000 1.011 55 A HN 0.931 nan 8.150 nan 0.000 0.494 56 E N 0.334 120.614 120.200 0.134 0.000 2.883 56 E HA -0.302 4.292 4.350 0.407 0.000 0.271 56 E C 0.317 177.008 176.600 0.152 0.000 1.049 56 E CA 0.850 57.343 56.400 0.155 0.000 0.817 56 E CB -1.860 27.919 29.700 0.131 0.000 1.407 56 E HN 0.821 nan 8.360 nan 0.000 0.434 57 F N -0.306 119.601 119.950 -0.072 0.000 2.043 57 F HA -0.227 4.543 4.527 0.406 0.000 0.297 57 F C 1.920 177.580 175.800 -0.234 0.000 1.121 57 F CA 2.393 60.201 58.000 -0.319 0.000 1.199 57 F CB -0.341 38.285 39.000 -0.622 0.000 0.968 57 F HN 0.174 nan 8.300 nan 0.000 0.478 58 W N 0.890 122.268 121.300 0.129 0.000 2.402 58 W HA -0.112 4.797 4.660 0.416 0.000 0.286 58 W C 2.632 179.138 176.519 -0.021 0.000 1.221 58 W CA 1.294 58.655 57.345 0.027 0.000 1.257 58 W CB -0.469 29.079 29.460 0.147 0.000 1.120 58 W HN -0.014 nan 8.180 nan 0.000 0.551 59 K N 0.973 121.511 120.400 0.231 0.000 2.063 59 K HA -0.207 4.357 4.320 0.407 0.000 0.208 59 K C 1.672 178.310 176.600 0.063 0.000 1.048 59 K CA 1.819 58.199 56.287 0.156 0.000 0.928 59 K CB -0.468 32.124 32.500 0.152 0.000 0.713 59 K HN 0.170 nan 8.250 nan 0.000 0.442 60 I N 0.692 121.277 120.570 0.025 0.000 2.252 60 I HA -0.233 4.181 4.170 0.407 0.000 0.245 60 I C 2.226 178.304 176.117 -0.066 0.000 1.102 60 I CA 0.728 62.022 61.300 -0.010 0.000 1.385 60 I CB -0.118 37.918 38.000 0.060 0.000 1.064 60 I HN -0.004 nan 8.210 nan 0.000 0.414 61 V N 1.213 121.035 119.914 -0.153 0.000 2.343 61 V HA -0.259 4.105 4.120 0.407 0.000 0.247 61 V C 2.367 178.379 176.094 -0.136 0.000 1.051 61 V CA 1.657 63.863 62.300 -0.157 0.000 1.036 61 V CB -0.517 31.151 31.823 -0.259 0.000 0.654 61 V HN 0.375 nan 8.190 nan 0.000 0.451 62 L N -0.276 120.891 121.223 -0.094 0.000 2.201 62 L HA -0.108 4.476 4.340 0.407 0.000 0.212 62 L C 2.398 179.246 176.870 -0.036 0.000 1.105 62 L CA 1.308 56.033 54.840 -0.192 0.000 0.775 62 L CB -0.486 41.465 42.059 -0.180 0.000 0.913 62 L HN 0.292 nan 8.230 nan 0.000 0.440 63 S N -1.114 114.561 115.700 -0.041 0.000 2.478 63 S HA -0.114 4.600 4.470 0.407 0.000 0.222 63 S C 1.807 176.376 174.600 -0.051 0.000 1.008 63 S CA 0.423 58.584 58.200 -0.064 0.000 0.928 63 S CB 0.158 63.309 63.200 -0.081 0.000 0.781 63 S HN 0.313 nan 8.310 nan 0.000 0.518 64 Q N 1.319 121.088 119.800 -0.053 0.000 2.269 64 Q HA 0.042 4.626 4.340 0.407 0.000 0.201 64 Q C 0.671 176.638 176.000 -0.055 0.000 0.946 64 Q CA 0.679 56.462 55.803 -0.033 0.000 0.877 64 Q CB -0.255 28.488 28.738 0.008 0.000 0.963 64 Q HN 0.530 nan 8.270 nan 0.000 0.472 65 H N 0.354 119.255 119.070 -0.282 0.000 3.001 65 H HA -0.045 4.758 4.556 0.413 0.000 0.334 65 H C 1.058 176.330 175.328 -0.093 0.000 1.034 65 H CA 0.636 56.458 56.048 -0.378 0.000 1.420 65 H CB 1.167 30.640 29.762 -0.481 0.000 1.405 65 H HN 0.142 nan 8.280 nan 0.000 0.593 66 V N 4.015 123.747 119.914 -0.303 0.000 2.358 66 V HA -0.206 4.158 4.120 0.407 0.000 0.246 66 V C 1.881 178.034 176.094 0.098 0.000 1.047 66 V CA 2.633 64.888 62.300 -0.075 0.000 1.035 66 V CB -0.296 31.460 31.823 -0.112 0.000 0.658 66 V HN 0.875 nan 8.190 nan 0.000 0.452 67 S N -1.843 114.042 115.700 0.309 0.000 2.505 67 S HA 0.034 4.748 4.470 0.407 0.000 0.216 67 S C 1.696 176.499 174.600 0.339 0.000 1.018 67 S CA 0.517 58.894 58.200 0.295 0.000 0.911 67 S CB -0.357 63.016 63.200 0.288 0.000 0.818 67 S HN 0.546 nan 8.310 nan 0.000 0.497 68 F N 3.765 123.848 119.950 0.222 0.000 2.091 68 F HA -0.087 4.682 4.527 0.402 0.000 0.299 68 F C 2.402 178.263 175.800 0.102 0.000 1.103 68 F CA 1.298 59.267 58.000 -0.051 0.000 1.228 68 F CB -0.886 37.886 39.000 -0.380 0.000 0.984 68 F HN 0.306 nan 8.300 nan 0.000 0.477 69 A N 0.306 123.087 122.820 -0.065 0.000 2.070 69 A HA -0.208 4.356 4.320 0.407 0.000 0.220 69 A C 1.900 179.463 177.584 -0.034 0.000 1.159 69 A CA 1.718 53.718 52.037 -0.062 0.000 0.656 69 A CB -0.884 18.142 19.000 0.044 0.000 0.800 69 A HN 0.590 nan 8.150 nan 0.000 0.453 70 N N -1.398 117.253 118.700 -0.083 0.000 2.459 70 N HA -0.087 4.897 4.740 0.407 0.000 0.181 70 N C 0.960 176.294 175.510 -0.293 0.000 1.046 70 N CA 1.038 53.981 53.050 -0.178 0.000 0.904 70 N CB -0.356 37.983 38.487 -0.248 0.000 0.964 70 N HN 0.685 nan 8.380 nan 0.000 0.444 71 Y N 1.069 121.241 120.300 -0.213 0.000 2.448 71 Y HA 0.204 4.991 4.550 0.396 0.000 0.289 71 Y C 1.537 177.364 175.900 -0.122 0.000 1.114 71 Y CA 0.033 58.023 58.100 -0.183 0.000 1.235 71 Y CB 0.177 38.510 38.460 -0.212 0.000 1.045 71 Y HN 0.003 nan 8.280 nan 0.000 0.554 72 I N -2.498 118.035 120.570 -0.062 0.000 3.217 72 I HA 0.560 4.974 4.170 0.407 0.000 0.308 72 I C -0.177 175.881 176.117 -0.098 0.000 1.091 72 I CA -1.499 59.785 61.300 -0.027 0.000 1.013 72 I CB 1.254 39.191 38.000 -0.105 0.000 1.250 72 I HN -0.363 nan 8.210 nan 0.000 0.496 73 R N 1.581 122.011 120.500 -0.116 0.000 2.459 73 R HA 0.410 4.994 4.340 0.407 0.000 0.281 73 R C 0.862 176.861 176.300 -0.502 0.000 1.050 73 R CA 0.015 55.989 56.100 -0.210 0.000 1.055 73 R CB 1.277 31.509 30.300 -0.114 0.000 1.045 73 R HN 0.930 nan 8.270 nan 0.000 0.495 74 A N 1.723 124.180 122.820 -0.605 0.000 1.948 74 A HA -0.239 4.325 4.320 0.407 0.000 0.220 74 A C 1.990 179.145 177.584 -0.715 0.000 1.177 74 A CA 2.397 53.822 52.037 -1.020 0.000 0.636 74 A CB -0.594 18.143 19.000 -0.437 0.000 0.815 74 A HN 0.817 nan 8.150 nan 0.000 0.449 75 S N -0.250 115.289 115.700 -0.267 0.000 2.469 75 S HA -0.148 4.567 4.470 0.407 0.000 0.238 75 S C 1.134 175.816 174.600 0.135 0.000 0.998 75 S CA 1.320 59.521 58.200 0.002 0.000 0.957 75 S CB -0.383 62.926 63.200 0.181 0.000 0.764 75 S HN 0.550 nan 8.310 nan 0.000 0.514 76 D N 0.845 121.282 120.400 0.062 0.000 2.234 76 D HA 0.093 4.977 4.640 0.407 0.000 0.205 76 D C 1.344 177.787 176.300 0.238 0.000 0.962 76 D CA 0.372 54.519 54.000 0.245 0.000 0.855 76 D CB -0.361 40.514 40.800 0.125 0.000 0.951 76 D HN 0.328 nan 8.370 nan 0.000 0.500 77 F N 2.375 122.367 119.950 0.070 0.000 2.087 77 F HA -0.241 4.529 4.527 0.404 0.000 0.299 77 F C 2.294 178.094 175.800 -0.000 0.000 1.100 77 F CA 0.971 59.005 58.000 0.057 0.000 1.226 77 F CB -1.153 37.871 39.000 0.040 0.000 0.983 77 F HN 0.134 nan 8.300 nan 0.000 0.479 78 K N -0.632 119.791 120.400 0.038 0.000 2.152 78 K HA -0.198 4.366 4.320 0.407 0.000 0.206 78 K C 0.488 176.952 176.600 -0.227 0.000 1.048 78 K CA 1.144 57.326 56.287 -0.175 0.000 0.933 78 K CB -0.753 31.499 32.500 -0.413 0.000 0.721 78 K HN 0.134 nan 8.250 nan 0.000 0.447 82 T N -0.736 114.038 114.554 0.367 0.000 3.129 82 T HA 0.278 4.872 4.350 0.407 0.000 0.251 82 T C 1.079 176.025 174.700 0.409 0.000 1.117 82 T CA -0.086 62.266 62.100 0.418 0.000 1.034 82 T CB -0.080 69.102 68.868 0.524 0.000 0.968 82 T HN 0.051 nan 8.240 nan 0.000 0.526 83 I N 3.631 124.419 120.570 0.363 0.000 2.505 83 I HA 0.151 4.566 4.170 0.407 0.000 0.287 83 I C 0.454 176.734 176.117 0.271 0.000 1.104 83 I CA -0.288 61.130 61.300 0.198 0.000 1.387 83 I CB 0.723 38.791 38.000 0.114 0.000 1.404 83 I HN 0.320 nan 8.210 nan 0.000 0.528 84 D N 4.806 125.365 120.400 0.264 0.000 2.431 84 D HA 0.143 5.027 4.640 0.407 0.000 0.213 84 D C 0.108 176.644 176.300 0.392 0.000 1.130 84 D CA -0.370 53.847 54.000 0.361 0.000 0.834 84 D CB 0.390 41.361 40.800 0.284 0.000 0.985 84 D HN 0.379 nan 8.370 nan 0.000 0.504 85 K N 0.489 120.984 120.400 0.158 0.000 2.580 85 K HA 0.435 4.999 4.320 0.407 0.000 0.258 85 K C -2.067 174.255 176.600 -0.464 0.000 0.936 85 K CA -0.589 55.687 56.287 -0.018 0.000 0.852 85 K CB 1.383 33.925 32.500 0.071 0.000 1.329 85 K HN 0.000 nan 8.250 nan 0.000 0.430 86 I N 3.182 123.277 120.570 -0.791 0.000 2.533 86 I HA 0.378 4.792 4.170 0.407 0.000 0.290 86 I C -1.172 174.613 176.117 -0.554 0.000 1.056 86 I CA -0.921 59.794 61.300 -0.976 0.000 1.057 86 I CB 2.209 39.280 38.000 -1.548 0.000 1.240 86 I HN 0.455 nan 8.210 nan 0.000 0.423 87 K N 5.549 125.574 120.400 -0.624 0.000 2.541 87 K HA 0.575 5.139 4.320 0.407 0.000 0.250 87 K C -1.837 174.259 176.600 -0.841 0.000 0.950 87 K CA -0.408 55.530 56.287 -0.583 0.000 0.805 87 K CB 1.798 34.113 32.500 -0.307 0.000 1.166 87 K HN 0.323 nan 8.250 nan 0.000 0.430 88 V N 4.085 123.182 119.914 -1.361 0.000 2.435 88 V HA 0.504 4.868 4.120 0.407 0.000 0.290 88 V C -0.516 174.993 176.094 -0.975 0.000 1.030 88 V CA -0.590 60.986 62.300 -1.206 0.000 0.881 88 V CB 1.582 32.479 31.823 -1.543 0.000 0.983 88 V HN 0.787 nan 8.190 nan 0.000 0.445 89 E N 3.734 123.501 120.200 -0.722 0.000 2.234 89 E HA 0.336 4.930 4.350 0.407 0.000 0.266 89 E C -1.383 174.974 176.600 -0.406 0.000 0.877 89 E CA -0.543 55.623 56.400 -0.390 0.000 0.758 89 E CB 2.049 31.631 29.700 -0.197 0.000 1.170 89 E HN 0.599 nan 8.360 nan 0.000 0.415 90 W N 5.055 126.352 121.300 -0.005 0.000 2.358 90 W HA 0.167 5.076 4.660 0.415 0.000 0.307 90 W C 0.884 177.396 176.519 -0.011 0.000 1.203 90 W CA -0.437 56.930 57.345 0.038 0.000 1.279 90 W CB 0.661 30.158 29.460 0.061 0.000 1.264 90 W HN 0.619 nan 8.180 nan 0.000 0.474 91 L N 3.436 124.665 121.223 0.010 0.000 2.191 91 L HA -0.194 4.390 4.340 0.407 0.000 0.212 91 L C 2.425 179.328 176.870 0.055 0.000 1.103 91 L CA 1.066 55.798 54.840 -0.180 0.000 0.769 91 L CB -0.897 40.686 42.059 -0.794 0.000 0.908 91 L HN 0.493 nan 8.230 nan 0.000 0.438 92 A N 0.360 123.296 122.820 0.194 0.000 2.076 92 A HA -0.128 4.436 4.320 0.407 0.000 0.220 92 A C 2.234 179.934 177.584 0.193 0.000 1.160 92 A CA 1.200 53.381 52.037 0.240 0.000 0.653 92 A CB -0.555 18.581 19.000 0.227 0.000 0.801 92 A HN 0.422 nan 8.150 nan 0.000 0.455 93 L N -0.845 120.484 121.223 0.176 0.000 2.376 93 L HA -0.074 4.511 4.340 0.407 0.000 0.219 93 L C 2.177 179.121 176.870 0.124 0.000 1.133 93 L CA 0.645 55.568 54.840 0.140 0.000 0.816 93 L CB -0.272 41.872 42.059 0.141 0.000 0.933 93 L HN 0.328 nan 8.230 nan 0.000 0.449 94 E N -0.812 119.473 120.200 0.142 0.000 2.190 94 E HA 0.082 4.676 4.350 0.407 0.000 0.191 94 E C 0.703 177.409 176.600 0.177 0.000 0.978 94 E CA 0.314 56.801 56.400 0.144 0.000 0.839 94 E CB 0.587 30.372 29.700 0.141 0.000 0.787 94 E HN 0.203 nan 8.360 nan 0.000 0.473 95 S N -0.040 115.804 115.700 0.239 0.000 2.547 95 S HA 0.198 4.912 4.470 0.407 0.000 0.270 95 S C -1.055 173.637 174.600 0.154 0.000 1.150 95 S CA -0.845 57.459 58.200 0.174 0.000 0.850 95 S CB 1.149 64.430 63.200 0.135 0.000 1.118 95 S HN 0.113 nan 8.310 nan 0.000 0.461 99 D N 0.951 121.525 120.400 0.290 0.000 2.372 99 D HA 0.076 4.960 4.640 0.407 0.000 0.243 99 D C 1.147 177.593 176.300 0.244 0.000 1.121 99 D CA 0.805 54.936 54.000 0.217 0.000 0.898 99 D CB 1.706 42.622 40.800 0.194 0.000 1.202 99 D HN 0.780 nan 8.370 nan 0.000 0.428 100 T N 1.261 115.941 114.554 0.210 0.000 3.025 100 T HA -0.097 4.497 4.350 0.407 0.000 0.270 100 T C 1.545 176.432 174.700 0.311 0.000 1.126 100 T CA 0.808 63.044 62.100 0.228 0.000 1.105 100 T CB -0.021 68.940 68.868 0.155 0.000 0.884 100 T HN 0.394 nan 8.240 nan 0.000 0.522 101 R N 0.952 121.631 120.500 0.299 0.000 2.317 101 R HA 0.166 4.750 4.340 0.407 0.000 0.208 101 R C -0.428 176.129 176.300 0.428 0.000 0.914 101 R CA -0.051 56.269 56.100 0.367 0.000 1.060 101 R CB 0.150 30.619 30.300 0.282 0.000 1.015 101 R HN 0.435 nan 8.270 nan 0.000 0.498 102 D N 0.999 121.592 120.400 0.322 0.000 2.304 102 D HA 0.200 5.084 4.640 0.407 0.000 0.250 102 D C -0.219 176.158 176.300 0.128 0.000 1.107 102 D CA 0.293 54.390 54.000 0.161 0.000 0.885 102 D CB 0.803 41.659 40.800 0.093 0.000 1.192 102 D HN -0.040 nan 8.370 nan 0.000 0.436 103 F N -1.559 118.316 119.950 -0.124 0.000 2.713 103 F HA 0.556 5.325 4.527 0.404 0.000 0.311 103 F C -0.849 174.806 175.800 -0.241 0.000 1.141 103 F CA -1.220 56.566 58.000 -0.357 0.000 0.939 103 F CB 0.929 39.509 39.000 -0.699 0.000 1.325 103 F HN 0.172 nan 8.300 nan 0.000 0.453 104 S N 2.080 117.689 115.700 -0.152 0.000 2.532 104 S HA 0.827 5.541 4.470 0.407 0.000 0.301 104 S C -1.195 173.356 174.600 -0.082 0.000 1.083 104 S CA -0.661 57.449 58.200 -0.150 0.000 1.025 104 S CB 1.874 64.955 63.200 -0.197 0.000 1.056 104 S HN 1.119 nan 8.310 nan 0.000 0.494 105 I N 1.894 122.432 120.570 -0.053 0.000 2.478 105 I HA 0.470 4.884 4.170 0.407 0.000 0.287 105 I C -1.186 174.756 176.117 -0.292 0.000 1.042 105 I CA -0.171 60.978 61.300 -0.252 0.000 1.067 105 I CB 1.910 39.799 38.000 -0.184 0.000 1.233 105 I HN 0.763 nan 8.210 nan 0.000 0.431 106 T N 7.500 121.784 114.554 -0.450 0.000 2.794 106 T HA 0.542 5.136 4.350 0.407 0.000 0.280 106 T C -0.818 173.583 174.700 -0.497 0.000 0.987 106 T CA -0.075 61.848 62.100 -0.295 0.000 0.993 106 T CB 0.609 69.352 68.868 -0.209 0.000 0.939 106 T HN 0.253 nan 8.240 nan 0.000 0.449 107 F N 1.717 121.548 119.950 -0.197 0.000 2.495 107 F HA 0.453 5.233 4.527 0.422 0.000 0.327 107 F C 0.304 175.897 175.800 -0.345 0.000 1.103 107 F CA -0.997 56.770 58.000 -0.389 0.000 0.949 107 F CB 1.515 40.200 39.000 -0.524 0.000 1.142 107 F HN 0.567 nan 8.300 nan 0.000 0.457 108 H N 2.900 121.810 119.070 -0.267 0.000 2.646 108 H HA 0.508 5.309 4.556 0.409 0.000 0.328 108 H C -1.644 173.588 175.328 -0.160 0.000 0.998 108 H CA -0.988 54.980 56.048 -0.134 0.000 1.225 108 H CB 0.630 30.367 29.762 -0.043 0.000 1.457 108 H HN 0.380 nan 8.280 nan 0.000 0.505 109 F N 4.000 123.687 119.950 -0.438 0.000 2.415 109 F HA 0.171 4.937 4.527 0.398 0.000 0.348 109 F C 1.333 176.901 175.800 -0.386 0.000 1.119 109 F CA -0.569 57.310 58.000 -0.202 0.000 1.069 109 F CB 1.146 40.105 39.000 -0.069 0.000 1.124 109 F HN 0.742 nan 8.300 nan 0.000 0.472 110 H N 2.199 121.282 119.070 0.023 0.000 2.462 110 H HA 0.253 5.053 4.556 0.406 0.000 0.292 110 H C 1.067 176.414 175.328 0.031 0.000 1.049 110 H CA 0.845 56.925 56.048 0.053 0.000 1.334 110 H CB -0.201 29.657 29.762 0.159 0.000 1.404 110 H HN 0.808 nan 8.280 nan 0.000 0.544 111 G N -0.386 108.433 108.800 0.031 0.000 2.757 111 G HA2 -0.180 4.024 3.960 0.407 0.000 0.638 111 G HA3 -0.180 4.024 3.960 0.407 0.000 0.638 111 G C -0.768 174.192 174.900 0.099 0.000 1.344 111 G CA -0.191 44.866 45.100 -0.073 0.000 0.855 111 G HN 0.339 nan 8.290 nan 0.000 0.537 112 I N 0.815 121.480 120.570 0.159 0.000 2.497 112 I HA 0.232 4.646 4.170 0.407 0.000 0.284 112 I C 0.404 176.569 176.117 0.081 0.000 1.060 112 I CA -0.668 60.725 61.300 0.154 0.000 1.071 112 I CB 1.712 39.855 38.000 0.238 0.000 1.216 112 I HN 0.600 nan 8.210 nan 0.000 0.442 113 E N 4.420 124.636 120.200 0.028 0.000 2.608 113 E HA 0.044 4.638 4.350 0.407 0.000 0.259 113 E C 1.157 177.776 176.600 0.032 0.000 0.951 113 E CA 1.107 57.514 56.400 0.012 0.000 0.945 113 E CB 0.315 30.022 29.700 0.012 0.000 0.916 113 E HN 0.972 nan 8.360 nan 0.000 0.477 114 G N 3.228 112.040 108.800 0.019 0.000 2.155 114 G HA2 -0.340 3.864 3.960 0.407 0.000 0.257 114 G HA3 -0.340 3.864 3.960 0.407 0.000 0.257 114 G C 0.436 175.361 174.900 0.041 0.000 0.983 114 G CA 0.748 45.863 45.100 0.025 0.000 0.676 114 G HN 0.721 nan 8.290 nan 0.000 0.528 115 D N -2.257 118.182 120.400 0.065 0.000 2.548 115 D HA 0.259 5.143 4.640 0.407 0.000 0.223 115 D C -0.063 176.313 176.300 0.128 0.000 1.346 115 D CA 0.056 54.114 54.000 0.096 0.000 1.318 115 D CB 0.143 41.034 40.800 0.152 0.000 1.669 115 D HN 0.266 nan 8.370 nan 0.000 0.416 116 F N 2.548 122.477 119.950 -0.034 0.000 2.460 116 F HA 0.440 5.210 4.527 0.405 0.000 0.341 116 F C -0.317 175.424 175.800 -0.099 0.000 1.130 116 F CA -1.172 56.755 58.000 -0.122 0.000 0.962 116 F CB 1.087 40.083 39.000 -0.007 0.000 1.171 116 F HN -0.246 nan 8.300 nan 0.000 0.436 117 K N 4.750 124.905 120.400 -0.409 0.000 2.382 117 K HA 0.043 4.607 4.320 0.407 0.000 0.275 117 K C 0.021 176.245 176.600 -0.626 0.000 1.009 117 K CA -0.192 55.844 56.287 -0.418 0.000 0.970 117 K CB 0.553 32.882 32.500 -0.285 0.000 0.934 117 K HN 0.843 nan 8.250 nan 0.000 0.479 118 E N 3.670 123.646 120.200 -0.374 0.000 2.324 118 E HA -0.039 4.556 4.350 0.407 0.000 0.271 118 E C -0.999 175.460 176.600 -0.235 0.000 1.028 118 E CA 0.039 56.254 56.400 -0.310 0.000 0.890 118 E CB 0.536 30.133 29.700 -0.172 0.000 1.004 118 E HN 0.615 nan 8.360 nan 0.000 0.431 119 Q N 3.093 122.753 119.800 -0.234 0.000 2.578 119 Q HA 0.234 4.818 4.340 0.407 0.000 0.284 119 Q C -1.556 174.464 176.000 0.033 0.000 0.960 119 Q CA -1.066 54.687 55.803 -0.083 0.000 0.809 119 Q CB 1.134 29.791 28.738 -0.134 0.000 1.462 119 Q HN 0.492 nan 8.270 nan 0.000 0.392 120 Q N 1.339 121.212 119.800 0.121 0.000 2.331 120 Q HA 0.635 5.219 4.340 0.407 0.000 0.267 120 Q C -1.779 174.291 176.000 0.116 0.000 1.006 120 Q CA -0.642 55.264 55.803 0.171 0.000 0.818 120 Q CB 2.191 31.052 28.738 0.206 0.000 1.276 120 Q HN 0.550 nan 8.270 nan 0.000 0.450 121 V N 2.899 122.904 119.914 0.153 0.000 2.709 121 V HA 0.518 4.882 4.120 0.407 0.000 0.308 121 V C -0.635 175.579 176.094 0.200 0.000 1.062 121 V CA -0.661 61.716 62.300 0.128 0.000 0.901 121 V CB 2.289 34.125 31.823 0.021 0.000 1.003 121 V HN 0.850 nan 8.190 nan 0.000 0.425 122 T N 4.505 119.130 114.554 0.119 0.000 2.809 122 T HA 0.460 5.054 4.350 0.407 0.000 0.284 122 T C -0.525 174.203 174.700 0.047 0.000 0.992 122 T CA -0.557 61.589 62.100 0.075 0.000 0.957 122 T CB 1.261 70.119 68.868 -0.017 0.000 0.942 122 T HN 0.640 nan 8.240 nan 0.000 0.439 123 K N 2.749 123.173 120.400 0.041 0.000 2.221 123 K HA 0.685 5.249 4.320 0.407 0.000 0.258 123 K C -1.128 175.269 176.600 -0.338 0.000 0.944 123 K CA -0.677 55.500 56.287 -0.182 0.000 0.823 123 K CB 1.172 33.496 32.500 -0.294 0.000 1.113 123 K HN 0.330 nan 8.250 nan 0.000 0.431 124 V N 4.998 124.610 119.914 -0.503 0.000 2.435 124 V HA 0.455 4.819 4.120 0.407 0.000 0.290 124 V C -0.911 174.724 176.094 -0.765 0.000 1.030 124 V CA -0.673 61.332 62.300 -0.491 0.000 0.881 124 V CB 0.856 32.495 31.823 -0.306 0.000 0.983 124 V HN 0.596 nan 8.190 nan 0.000 0.445 125 F N 3.867 123.494 119.950 -0.538 0.000 2.467 125 F HA 0.669 5.415 4.527 0.366 0.000 0.336 125 F C 0.252 175.823 175.800 -0.381 0.000 1.123 125 F CA -0.428 57.270 58.000 -0.503 0.000 0.964 125 F CB 1.851 40.313 39.000 -0.896 0.000 1.136 125 F HN 0.569 nan 8.300 nan 0.000 0.447 126 Q N 2.793 122.593 119.800 0.000 0.000 2.379 126 Q HA 0.564 5.148 4.340 0.407 0.000 0.278 126 Q C -1.516 174.560 176.000 0.127 0.000 1.068 126 Q CA -1.123 54.723 55.803 0.071 0.000 0.816 126 Q CB 2.533 31.338 28.738 0.111 0.000 1.387 126 Q HN 0.372 nan 8.270 nan 0.000 0.413 127 I N 1.850 122.511 120.570 0.152 0.000 2.634 127 I HA 0.239 4.653 4.170 0.407 0.000 0.284 127 I C 0.060 176.243 176.117 0.110 0.000 1.124 127 I CA 0.250 61.636 61.300 0.144 0.000 1.417 127 I CB 0.394 38.484 38.000 0.149 0.000 1.396 127 I HN 0.656 nan 8.210 nan 0.000 0.571 128 K N 5.748 126.204 120.400 0.094 0.000 2.422 128 K HA 0.575 5.139 4.320 0.407 0.000 0.251 128 K C -0.777 175.861 176.600 0.063 0.000 0.933 128 K CA -0.875 55.450 56.287 0.063 0.000 0.798 128 K CB 3.070 35.595 32.500 0.041 0.000 1.238 128 K HN 0.451 nan 8.250 nan 0.000 0.428 137 G N 0.559 109.409 108.800 0.084 0.000 2.662 137 G HA2 0.093 4.297 3.960 0.407 0.000 0.686 137 G HA3 0.093 4.297 3.960 0.407 0.000 0.686 137 G C -0.436 174.534 174.900 0.115 0.000 1.271 137 G CA -0.444 44.712 45.100 0.094 0.000 0.816 137 G HN 0.799 nan 8.290 nan 0.000 0.608 138 I N -1.915 118.731 120.570 0.126 0.000 2.828 138 I HA 0.862 5.276 4.170 0.407 0.000 0.302 138 I C -0.181 176.054 176.117 0.196 0.000 1.101 138 I CA -1.586 59.812 61.300 0.164 0.000 1.031 138 I CB 2.033 40.129 38.000 0.160 0.000 1.231 138 I HN 0.656 nan 8.210 nan 0.000 0.427 139 L N 3.909 125.293 121.223 0.268 0.000 2.380 139 L HA 0.554 5.138 4.340 0.407 0.000 0.273 139 L C 0.355 177.474 176.870 0.415 0.000 1.138 139 L CA 0.993 56.032 54.840 0.333 0.000 0.832 139 L CB 1.033 43.313 42.059 0.368 0.000 1.124 139 L HN 1.006 nan 8.230 nan 0.000 0.454 140 T N 0.700 115.439 114.554 0.309 0.000 2.865 140 T HA 0.831 5.425 4.350 0.407 0.000 0.294 140 T C -0.486 174.279 174.700 0.108 0.000 1.119 140 T CA -0.626 61.557 62.100 0.138 0.000 1.007 140 T CB 1.687 70.550 68.868 -0.010 0.000 1.225 140 T HN 0.627 nan 8.240 nan 0.000 0.515 141 S N -0.927 114.709 115.700 -0.106 0.000 2.688 141 S HA 0.595 5.310 4.470 0.407 0.000 0.275 141 S C -1.974 172.474 174.600 -0.253 0.000 1.175 141 S CA -0.761 57.277 58.200 -0.270 0.000 0.818 141 S CB 1.689 64.613 63.200 -0.460 0.000 1.157 141 S HN 0.848 nan 8.310 nan 0.000 0.482 142 E N 1.036 121.076 120.200 -0.266 0.000 2.288 142 E HA 0.480 5.074 4.350 0.407 0.000 0.268 142 E C -2.761 173.741 176.600 -0.163 0.000 0.885 142 E CA -2.350 53.941 56.400 -0.182 0.000 0.767 142 E CB 1.824 31.440 29.700 -0.140 0.000 1.220 142 E HN 0.302 nan 8.360 nan 0.000 0.427 143 P HA 0.002 nan 4.420 nan 0.000 0.269 143 P C -1.163 176.119 177.300 -0.029 0.000 1.209 143 P CA -0.093 62.984 63.100 -0.038 0.000 0.776 143 P CB 0.576 32.277 31.700 0.001 0.000 0.876 144 V N 4.608 124.534 119.914 0.020 0.000 2.709 144 V HA 0.473 4.837 4.120 0.407 0.000 0.308 144 V C -2.484 173.646 176.094 0.059 0.000 1.062 144 V CA -2.603 59.712 62.300 0.025 0.000 0.901 144 V CB 1.920 33.757 31.823 0.023 0.000 1.003 144 V HN 0.429 nan 8.190 nan 0.000 0.425 145 P HA 0.388 nan 4.420 nan 0.000 0.265 145 P C -0.907 176.393 177.300 -0.000 0.000 1.193 145 P CA 0.394 63.513 63.100 0.032 0.000 0.765 145 P CB 0.375 32.081 31.700 0.009 0.000 0.823 146 I N 0.632 121.224 120.570 0.037 0.000 2.743 146 I HA 0.153 4.567 4.170 0.407 0.000 0.292 146 I C -0.913 175.266 176.117 0.104 0.000 1.343 146 I CA -0.705 60.576 61.300 -0.031 0.000 1.038 146 I CB 1.892 39.741 38.000 -0.252 0.000 1.311 146 I HN 0.148 nan 8.210 nan 0.000 0.426 147 E N 6.248 126.455 120.200 0.011 0.000 2.129 147 E HA 0.090 4.684 4.350 0.407 0.000 0.283 147 E C -1.346 175.259 176.600 0.008 0.000 1.080 147 E CA -0.224 56.192 56.400 0.027 0.000 0.867 147 E CB 0.581 30.237 29.700 -0.074 0.000 1.056 147 E HN 0.302 nan 8.360 nan 0.000 0.404 148 W N 3.819 124.920 121.300 -0.332 0.000 2.112 148 W HA 0.140 5.021 4.660 0.368 0.000 0.349 148 W C -1.762 174.386 176.519 -0.618 0.000 1.289 148 W CA -1.661 55.266 57.345 -0.697 0.000 1.256 148 W CB -0.715 28.484 29.460 -0.436 0.000 1.148 148 W HN 0.373 nan 8.180 nan 0.000 0.590 149 P HA 0.026 nan 4.420 nan 0.000 0.271 149 P C 0.407 177.559 177.300 -0.246 0.000 1.218 149 P CA 0.089 62.826 63.100 -0.605 0.000 0.780 149 P CB 0.647 31.513 31.700 -1.390 0.000 0.901 150 Q N 0.669 120.410 119.800 -0.098 0.000 2.181 150 Q HA -0.130 4.454 4.340 0.407 0.000 0.205 150 Q C 1.660 177.678 176.000 0.030 0.000 0.980 150 Q CA 1.602 57.395 55.803 -0.017 0.000 0.862 150 Q CB -0.445 28.295 28.738 0.003 0.000 0.905 150 Q HN 0.467 nan 8.270 nan 0.000 0.429 151 S N -0.012 115.706 115.700 0.031 0.000 2.469 151 S HA -0.103 4.611 4.470 0.407 0.000 0.238 151 S C 0.873 175.664 174.600 0.318 0.000 0.998 151 S CA 0.768 59.053 58.200 0.141 0.000 0.957 151 S CB -0.072 63.229 63.200 0.169 0.000 0.764 151 S HN 0.372 nan 8.310 nan 0.000 0.514 152 Y N 1.624 121.925 120.300 0.001 0.000 2.468 152 Y HA 0.194 4.982 4.550 0.396 0.000 0.268 152 Y C 1.413 177.345 175.900 0.054 0.000 1.177 152 Y CA -1.405 56.728 58.100 0.056 0.000 1.265 152 Y CB -0.796 37.716 38.460 0.086 0.000 1.103 152 Y HN 0.108 nan 8.280 nan 0.000 0.522 153 D N 0.016 120.509 120.400 0.155 0.000 2.170 153 D HA -0.216 4.668 4.640 0.407 0.000 0.193 153 D C 2.212 178.527 176.300 0.024 0.000 1.004 153 D CA 2.183 56.214 54.000 0.052 0.000 0.860 153 D CB -0.211 40.607 40.800 0.030 0.000 0.931 153 D HN 0.329 nan 8.370 nan 0.000 0.448 154 S N -0.203 115.523 115.700 0.044 0.000 2.515 154 S HA -0.076 4.638 4.470 0.407 0.000 0.231 154 S C 1.747 176.354 174.600 0.012 0.000 0.987 154 S CA 0.454 58.667 58.200 0.021 0.000 0.936 154 S CB -0.534 62.682 63.200 0.026 0.000 0.766 154 S HN 0.554 nan 8.310 nan 0.000 0.528 155 I N -2.164 118.416 120.570 0.017 0.000 4.009 155 I HA 0.413 4.828 4.170 0.407 0.000 0.331 155 I C -0.006 176.098 176.117 -0.021 0.000 1.462 155 I CA -0.690 60.614 61.300 0.008 0.000 1.117 155 I CB -0.150 37.833 38.000 -0.028 0.000 1.091 155 I HN -0.008 nan 8.210 nan 0.000 0.410 156 N N 4.537 123.161 118.700 -0.126 0.000 2.401 156 N HA 0.187 5.171 4.740 0.407 0.000 0.255 156 N C -1.290 173.980 175.510 -0.401 0.000 1.110 156 N CA -1.679 51.065 53.050 -0.510 0.000 0.949 156 N CB 1.268 39.492 38.487 -0.439 0.000 1.110 156 N HN 0.121 nan 8.380 nan 0.000 0.490 157 P HA -0.101 nan 4.420 nan 0.000 0.219 157 P C 0.010 177.226 177.300 -0.140 0.000 1.146 157 P CA 1.119 64.142 63.100 -0.129 0.000 0.808 157 P CB 0.506 32.179 31.700 -0.045 0.000 0.779 158 D N -0.750 119.480 120.400 -0.283 0.000 2.349 158 D HA 0.129 5.014 4.640 0.407 0.000 0.215 158 D C 1.159 177.364 176.300 -0.157 0.000 1.016 158 D CA 0.431 54.312 54.000 -0.197 0.000 0.870 158 D CB 0.210 40.871 40.800 -0.231 0.000 0.917 158 D HN 0.279 nan 8.370 nan 0.000 0.524 162 D N 1.796 122.182 120.400 -0.023 0.000 2.441 162 D HA 0.231 5.115 4.640 0.407 0.000 0.231 162 D C -0.320 175.964 176.300 -0.027 0.000 1.073 162 D CA -0.134 53.850 54.000 -0.026 0.000 0.850 162 D CB 0.982 41.772 40.800 -0.017 0.000 1.062 162 D HN 0.007 nan 8.370 nan 0.000 0.524 163 K N 2.810 123.172 120.400 -0.064 0.000 2.506 163 K HA 0.288 4.852 4.320 0.407 0.000 0.204 163 K C 1.328 177.855 176.600 -0.122 0.000 1.045 163 K CA -0.236 55.986 56.287 -0.108 0.000 1.074 163 K CB 1.306 33.658 32.500 -0.247 0.000 0.842 163 K HN 0.187 nan 8.250 nan 0.000 0.514 164 R N 0.773 121.228 120.500 -0.075 0.000 2.121 164 R HA 0.073 4.658 4.340 0.407 0.000 0.206 164 R C 1.001 177.279 176.300 -0.037 0.000 1.094 164 R CA 0.394 56.456 56.100 -0.063 0.000 1.055 164 R CB 0.271 30.539 30.300 -0.054 0.000 0.964 164 R HN 0.100 nan 8.270 nan 0.000 0.473 165 S N 1.316 117.001 115.700 -0.025 0.000 2.572 165 S HA 0.052 4.766 4.470 0.407 0.000 0.267 165 S C -1.936 172.661 174.600 -0.006 0.000 1.361 165 S CA -1.031 57.161 58.200 -0.014 0.000 1.009 165 S CB 0.776 63.970 63.200 -0.009 0.000 0.888 165 S HN -0.142 nan 8.310 nan 0.000 0.553 166 P HA -0.053 nan 4.420 nan 0.000 0.218 166 P C 1.343 178.650 177.300 0.012 0.000 1.148 166 P CA 1.118 64.221 63.100 0.005 0.000 0.822 166 P CB 0.076 31.778 31.700 0.003 0.000 0.784 167 E N -0.653 119.552 120.200 0.009 0.000 2.072 167 E HA -0.047 4.548 4.350 0.407 0.000 0.190 167 E C 2.204 178.817 176.600 0.022 0.000 0.982 167 E CA 1.475 57.883 56.400 0.013 0.000 0.803 167 E CB -1.317 28.388 29.700 0.008 0.000 0.755 167 E HN 0.096 nan 8.360 nan 0.000 0.453 168 G N 0.574 109.384 108.800 0.018 0.000 2.422 168 G HA2 -0.266 3.938 3.960 0.407 0.000 0.218 168 G HA3 -0.266 3.938 3.960 0.407 0.000 0.218 168 G C 1.455 176.390 174.900 0.059 0.000 1.146 168 G CA 0.782 45.898 45.100 0.027 0.000 0.769 168 G HN 0.201 nan 8.290 nan 0.000 0.547 169 K N 0.305 120.734 120.400 0.048 0.000 2.103 169 K HA 0.011 4.575 4.320 0.407 0.000 0.204 169 K C 2.524 179.201 176.600 0.128 0.000 1.052 169 K CA 0.870 57.210 56.287 0.088 0.000 0.945 169 K CB -0.084 32.442 32.500 0.043 0.000 0.722 169 K HN 0.203 nan 8.250 nan 0.000 0.443 170 K N 1.124 121.569 120.400 0.074 0.000 2.026 170 K HA -0.139 4.425 4.320 0.407 0.000 0.208 170 K C 2.001 178.636 176.600 0.058 0.000 1.048 170 K CA 1.379 57.700 56.287 0.055 0.000 0.929 170 K CB -0.007 32.510 32.500 0.029 0.000 0.713 170 K HN 0.063 nan 8.250 nan 0.000 0.439 171 K N -0.161 120.277 120.400 0.063 0.000 2.097 171 K HA -0.191 4.373 4.320 0.407 0.000 0.206 171 K C 2.119 178.765 176.600 0.077 0.000 1.049 171 K CA 1.343 57.660 56.287 0.050 0.000 0.933 171 K CB -0.229 32.298 32.500 0.046 0.000 0.717 171 K HN 0.161 nan 8.250 nan 0.000 0.442 172 Y N 2.055 122.359 120.300 0.007 0.000 2.114 172 Y HA -0.212 4.599 4.550 0.436 0.000 0.284 172 Y C 2.126 178.056 175.900 0.050 0.000 1.143 172 Y CA 1.516 59.628 58.100 0.021 0.000 1.135 172 Y CB -0.048 38.419 38.460 0.012 0.000 0.980 172 Y HN -0.094 nan 8.280 nan 0.000 0.499 173 R N -0.066 120.461 120.500 0.044 0.000 2.096 173 R HA -0.204 4.380 4.340 0.407 0.000 0.235 173 R C 2.285 178.550 176.300 -0.059 0.000 1.127 173 R CA 1.858 57.939 56.100 -0.031 0.000 0.968 173 R CB -0.420 29.910 30.300 0.050 0.000 0.861 173 R HN 0.552 nan 8.270 nan 0.000 0.440 174 Q N 0.069 119.848 119.800 -0.036 0.000 2.061 174 Q HA -0.071 4.513 4.340 0.407 0.000 0.204 174 Q C 1.317 177.291 176.000 -0.044 0.000 0.984 174 Q CA 1.112 56.886 55.803 -0.049 0.000 0.846 174 Q CB -0.326 28.378 28.738 -0.056 0.000 0.902 174 Q HN 0.330 nan 8.270 nan 0.000 0.421 178 T N -1.149 113.543 114.554 0.230 0.000 2.816 178 T HA 0.222 4.816 4.350 0.407 0.000 0.282 178 T C 1.213 175.980 174.700 0.111 0.000 0.993 178 T CA -0.624 61.567 62.100 0.153 0.000 0.994 178 T CB 1.149 70.068 68.868 0.085 0.000 1.025 178 T HN 0.033 nan 8.240 nan 0.000 0.529 179 I N 0.097 120.585 120.570 -0.137 0.000 2.454 179 I HA 0.012 4.426 4.170 0.407 0.000 0.254 179 I C 1.590 177.458 176.117 -0.415 0.000 1.156 179 I CA 1.005 62.065 61.300 -0.400 0.000 1.433 179 I CB -0.800 36.920 38.000 -0.466 0.000 1.082 179 I HN 0.707 nan 8.210 nan 0.000 0.432 180 F N 0.391 120.176 119.950 -0.274 0.000 2.293 180 F HA 0.058 4.825 4.527 0.400 0.000 0.300 180 F C 2.528 178.200 175.800 -0.213 0.000 1.086 180 F CA 1.073 58.753 58.000 -0.534 0.000 1.375 180 F CB -1.410 36.501 39.000 -1.815 0.000 1.045 180 F HN 0.117 nan 8.300 nan 0.000 0.516 181 G N -1.200 107.629 108.800 0.048 0.000 2.421 181 G HA2 -0.286 3.919 3.960 0.407 0.000 0.217 181 G HA3 -0.286 3.919 3.960 0.407 0.000 0.217 181 G C 1.435 176.487 174.900 0.253 0.000 1.143 181 G CA 0.356 45.669 45.100 0.354 0.000 0.784 181 G HN 0.498 nan 8.290 nan 0.000 0.541 182 W N 1.118 122.193 121.300 -0.376 0.000 2.374 182 W HA 0.055 4.885 4.660 0.282 0.000 0.288 182 W C 1.708 178.057 176.519 -0.282 0.000 1.218 182 W CA 0.700 57.630 57.345 -0.691 0.000 1.245 182 W CB -0.339 28.206 29.460 -1.525 0.000 1.126 182 W HN 0.124 nan 8.180 nan 0.000 0.545 183 F N 0.260 120.115 119.950 -0.159 0.000 2.494 183 F HA -0.050 4.730 4.527 0.422 0.000 0.298 183 F C 2.522 178.240 175.800 -0.136 0.000 1.106 183 F CA 1.695 59.541 58.000 -0.258 0.000 1.452 183 F CB -0.584 38.365 39.000 -0.086 0.000 1.085 183 F HN -0.126 nan 8.300 nan 0.000 0.569 184 R N -1.127 119.461 120.500 0.147 0.000 2.312 184 R HA -0.013 4.571 4.340 0.407 0.000 0.205 184 R C 0.302 176.673 176.300 0.118 0.000 0.904 184 R CA -0.340 55.854 56.100 0.158 0.000 1.052 184 R CB -0.095 30.363 30.300 0.263 0.000 1.014 184 R HN 0.252 nan 8.270 nan 0.000 0.503 185 W N 1.142 122.384 121.300 -0.097 0.000 2.193 185 W HA -0.061 4.706 4.660 0.177 0.000 0.338 185 W C 0.937 177.402 176.519 -0.089 0.000 1.310 185 W CA 1.239 58.563 57.345 -0.034 0.000 1.243 185 W CB 1.021 30.483 29.460 0.003 0.000 1.165 185 W HN 0.064 nan 8.180 nan 0.000 0.566 186 T N 0.750 114.820 114.554 -0.807 0.000 3.010 186 T HA 0.243 4.837 4.350 0.407 0.000 0.252 186 T C 1.407 175.293 174.700 -1.357 0.000 0.963 186 T CA 0.572 62.203 62.100 -0.781 0.000 0.952 186 T CB -0.040 68.576 68.868 -0.420 0.000 1.182 186 T HN 1.415 nan 8.240 nan 0.000 0.495 187 G N 1.584 109.248 108.800 -1.893 0.000 2.157 187 G HA2 -0.198 4.006 3.960 0.407 0.000 0.248 187 G HA3 -0.198 4.006 3.960 0.407 0.000 0.248 187 G C 0.570 175.215 174.900 -0.426 0.000 0.979 187 G CA 0.416 44.807 45.100 -1.182 0.000 0.650 187 G HN 0.579 nan 8.290 nan 0.000 0.529 188 L N -0.823 120.166 121.223 -0.390 0.000 2.693 188 L HA 0.334 4.918 4.340 0.407 0.000 0.235 188 L C 0.647 177.440 176.870 -0.127 0.000 1.127 188 L CA 0.185 54.910 54.840 -0.192 0.000 0.914 188 L CB 0.247 42.205 42.059 -0.170 0.000 1.193 188 L HN -0.029 nan 8.230 nan 0.000 0.502 189 K N 0.793 121.109 120.400 -0.141 0.000 2.954 189 K HA 0.364 4.928 4.320 0.407 0.000 0.171 189 K C -2.551 174.038 176.600 -0.019 0.000 1.079 189 K CA -1.779 54.470 56.287 -0.063 0.000 0.908 189 K CB 0.755 33.224 32.500 -0.053 0.000 1.142 189 K HN -0.190 nan 8.250 nan 0.000 0.613 190 P HA -0.086 nan 4.420 nan 0.000 0.261 190 P C 0.935 178.265 177.300 0.051 0.000 1.165 190 P CA 1.261 64.391 63.100 0.049 0.000 0.759 190 P CB 0.444 32.175 31.700 0.051 0.000 0.772 191 G N 2.611 111.451 108.800 0.065 0.000 2.189 191 G HA2 -0.279 3.925 3.960 0.407 0.000 0.267 191 G HA3 -0.279 3.925 3.960 0.407 0.000 0.267 191 G C 0.855 175.795 174.900 0.066 0.000 0.975 191 G CA 0.150 45.282 45.100 0.053 0.000 0.644 191 G HN 0.532 nan 8.290 nan 0.000 0.537 192 K N 0.143 120.591 120.400 0.080 0.000 2.402 192 K HA 0.265 4.829 4.320 0.407 0.000 0.204 192 K C 0.833 177.518 176.600 0.142 0.000 1.056 192 K CA 0.399 56.750 56.287 0.107 0.000 1.069 192 K CB 0.973 33.522 32.500 0.082 0.000 0.888 192 K HN 0.684 nan 8.250 nan 0.000 0.546 193 E N -0.292 120.003 120.200 0.158 0.000 2.428 193 E HA 0.261 4.855 4.350 0.407 0.000 0.259 193 E C -0.891 175.912 176.600 0.338 0.000 0.930 193 E CA -1.206 55.346 56.400 0.253 0.000 0.823 193 E CB 1.023 30.871 29.700 0.247 0.000 1.403 193 E HN -0.109 nan 8.360 nan 0.000 0.415 194 F N 2.560 122.710 119.950 0.333 0.000 2.623 194 F HA 0.068 4.836 4.527 0.402 0.000 0.383 194 F C -2.105 173.851 175.800 0.260 0.000 1.077 194 F CA -1.161 57.010 58.000 0.285 0.000 1.268 194 F CB 0.372 39.593 39.000 0.368 0.000 1.053 194 F HN 0.074 nan 8.300 nan 0.000 0.571 195 P HA 0.014 nan 4.420 nan 0.000 0.267 195 P C -0.897 176.208 177.300 -0.325 0.000 1.205 195 P CA 0.516 63.334 63.100 -0.470 0.000 0.765 195 P CB 0.185 31.548 31.700 -0.562 0.000 0.828 196 H N 1.512 120.655 119.070 0.121 0.000 2.713 196 H HA -0.154 4.650 4.556 0.414 0.000 0.311 196 H C 1.592 176.976 175.328 0.094 0.000 1.175 196 H CA 0.907 57.056 56.048 0.169 0.000 1.143 196 H CB -2.005 27.898 29.762 0.236 0.000 1.434 196 H HN 0.712 nan 8.280 nan 0.000 0.418 197 G N 0.840 109.631 108.800 -0.016 0.000 2.462 197 G HA2 -0.275 3.929 3.960 0.407 0.000 0.220 197 G HA3 -0.275 3.929 3.960 0.407 0.000 0.220 197 G C 1.533 175.945 174.900 -0.814 0.000 1.121 197 G CA 1.014 45.790 45.100 -0.539 0.000 0.758 197 G HN 0.640 nan 8.290 nan 0.000 0.559 198 D N 0.769 120.748 120.400 -0.701 0.000 2.162 198 D HA -0.041 4.843 4.640 0.407 0.000 0.203 198 D C 2.315 178.535 176.300 -0.133 0.000 0.967 198 D CA 1.200 55.001 54.000 -0.333 0.000 0.840 198 D CB -0.687 40.201 40.800 0.148 0.000 0.972 198 D HN 0.258 nan 8.370 nan 0.000 0.482 199 S N 0.481 116.155 115.700 -0.044 0.000 2.383 199 S HA -0.081 4.634 4.470 0.407 0.000 0.227 199 S C 1.887 176.295 174.600 -0.320 0.000 1.026 199 S CA 0.531 58.695 58.200 -0.059 0.000 0.981 199 S CB -0.337 62.926 63.200 0.105 0.000 0.818 199 S HN 0.202 nan 8.310 nan 0.000 0.472 200 L N 2.063 122.976 121.223 -0.517 0.000 2.046 200 L HA 0.022 4.607 4.340 0.407 0.000 0.208 200 L C 2.331 178.979 176.870 -0.371 0.000 1.077 200 L CA 1.816 56.181 54.840 -0.791 0.000 0.747 200 L CB -1.094 40.450 42.059 -0.857 0.000 0.896 200 L HN 0.232 nan 8.230 nan 0.000 0.432 201 A N -1.297 121.413 122.820 -0.184 0.000 1.883 201 A HA -0.209 4.355 4.320 0.407 0.000 0.217 201 A C 2.376 179.940 177.584 -0.034 0.000 1.186 201 A CA 2.131 54.089 52.037 -0.133 0.000 0.624 201 A CB -1.059 17.381 19.000 -0.935 0.000 0.822 201 A HN 0.532 nan 8.150 nan 0.000 0.444 202 S N -0.613 115.042 115.700 -0.075 0.000 2.423 202 S HA -0.098 4.616 4.470 0.407 0.000 0.231 202 S C 1.769 176.305 174.600 -0.107 0.000 1.014 202 S CA 1.201 59.371 58.200 -0.049 0.000 0.965 202 S CB -0.356 62.854 63.200 0.017 0.000 0.785 202 S HN 0.418 nan 8.310 nan 0.000 0.495 203 L N 0.767 121.872 121.223 -0.198 0.000 2.017 203 L HA -0.006 4.579 4.340 0.407 0.000 0.208 203 L C 1.782 178.472 176.870 -0.301 0.000 1.073 203 L CA 1.736 56.411 54.840 -0.275 0.000 0.745 203 L CB -0.761 40.981 42.059 -0.529 0.000 0.894 203 L HN 0.194 nan 8.230 nan 0.000 0.432 204 F N -0.512 119.290 119.950 -0.247 0.000 2.113 204 F HA -0.204 4.558 4.527 0.391 0.000 0.297 204 F C 2.860 178.500 175.800 -0.267 0.000 1.103 204 F CA 1.638 59.490 58.000 -0.247 0.000 1.248 204 F CB -1.124 37.734 39.000 -0.236 0.000 0.999 204 F HN 0.276 nan 8.300 nan 0.000 0.475 205 S N -0.990 114.551 115.700 -0.266 0.000 2.436 205 S HA -0.080 4.634 4.470 0.407 0.000 0.228 205 S C 1.591 176.134 174.600 -0.096 0.000 1.014 205 S CA 1.119 59.038 58.200 -0.468 0.000 0.950 205 S CB -0.357 62.014 63.200 -1.381 0.000 0.784 205 S HN 0.506 nan 8.310 nan 0.000 0.504 206 E N 0.298 120.460 120.200 -0.065 0.000 2.389 206 E HA 0.168 4.763 4.350 0.407 0.000 0.199 206 E C 1.579 178.200 176.600 0.034 0.000 0.978 206 E CA 0.372 56.782 56.400 0.016 0.000 0.912 206 E CB 0.346 30.082 29.700 0.060 0.000 0.907 206 E HN 0.669 nan 8.360 nan 0.000 0.494 207 E N -0.038 120.214 120.200 0.088 0.000 3.249 207 E HA 0.142 4.736 4.350 0.407 0.000 0.184 207 E C 1.934 178.748 176.600 0.355 0.000 1.163 207 E CA -0.148 56.439 56.400 0.313 0.000 1.353 207 E CB 0.175 30.147 29.700 0.454 0.000 1.466 207 E HN -0.023 nan 8.360 nan 0.000 0.502 208 I N 1.149 121.838 120.570 0.198 0.000 2.118 208 I HA -0.310 4.105 4.170 0.407 0.000 0.241 208 I C 2.529 178.863 176.117 0.362 0.000 1.070 208 I CA 1.601 63.017 61.300 0.193 0.000 1.327 208 I CB -0.248 37.654 38.000 -0.162 0.000 1.034 208 I HN 0.180 nan 8.210 nan 0.000 0.405 209 Y N 1.779 122.163 120.300 0.140 0.000 2.243 209 Y HA -0.054 4.742 4.550 0.409 0.000 0.293 209 Y C -0.585 175.381 175.900 0.109 0.000 1.124 209 Y CA 1.136 59.329 58.100 0.155 0.000 1.159 209 Y CB -1.335 37.071 38.460 -0.089 0.000 1.008 209 Y HN 0.087 nan 8.280 nan 0.000 0.527 210 P HA -0.085 nan 4.420 nan 0.000 0.217 210 P C 0.367 177.509 177.300 -0.264 0.000 1.154 210 P CA 1.631 64.558 63.100 -0.288 0.000 0.841 210 P CB -0.024 31.305 31.700 -0.618 0.000 0.788 211 F N -1.414 118.649 119.950 0.188 0.000 2.750 211 F HA 0.162 4.934 4.527 0.407 0.000 0.297 211 F C 1.740 177.646 175.800 0.177 0.000 1.138 211 F CA -0.964 57.094 58.000 0.097 0.000 1.346 211 F CB -1.719 37.258 39.000 -0.039 0.000 0.965 211 F HN 0.076 nan 8.300 nan 0.000 0.514 212 C N -2.105 117.424 119.300 0.380 0.000 2.413 212 C HA -0.137 4.567 4.460 0.407 0.000 0.276 212 C C 2.396 177.528 174.990 0.236 0.000 1.248 212 C CA 0.767 59.992 59.018 0.345 0.000 1.742 212 C CB -1.461 26.391 27.740 0.187 0.000 2.017 212 C HN 0.332 nan 8.230 nan 0.000 0.481 213 V N 1.994 122.065 119.914 0.263 0.000 2.392 213 V HA -0.245 4.119 4.120 0.407 0.000 0.249 213 V C 2.888 179.083 176.094 0.169 0.000 1.059 213 V CA 2.464 64.920 62.300 0.260 0.000 1.051 213 V CB -0.800 31.124 31.823 0.167 0.000 0.658 213 V HN 0.616 nan 8.190 nan 0.000 0.455 214 K N -0.975 119.470 120.400 0.075 0.000 2.057 214 K HA -0.172 4.392 4.320 0.407 0.000 0.207 214 K C 2.169 178.711 176.600 -0.097 0.000 1.049 214 K CA 1.821 58.065 56.287 -0.072 0.000 0.931 214 K CB -0.363 32.002 32.500 -0.223 0.000 0.714 214 K HN 0.459 nan 8.250 nan 0.000 0.440 215 Y N -0.586 119.741 120.300 0.044 0.000 2.274 215 Y HA -0.235 4.562 4.550 0.411 0.000 0.290 215 Y C 2.270 178.142 175.900 -0.047 0.000 1.145 215 Y CA 1.112 59.206 58.100 -0.009 0.000 1.203 215 Y CB -0.564 37.899 38.460 0.005 0.000 0.984 215 Y HN 0.128 nan 8.280 nan 0.000 0.533 216 Y N 0.039 120.312 120.300 -0.044 0.000 2.200 216 Y HA -0.154 4.639 4.550 0.406 0.000 0.290 216 Y C 2.396 178.262 175.900 -0.057 0.000 1.137 216 Y CA 1.023 59.037 58.100 -0.144 0.000 1.163 216 Y CB -0.575 37.751 38.460 -0.222 0.000 0.988 216 Y HN 0.036 nan 8.280 nan 0.000 0.518 217 A N -0.023 122.793 122.820 -0.008 0.000 1.898 217 A HA -0.199 4.366 4.320 0.407 0.000 0.216 217 A C 2.200 179.712 177.584 -0.121 0.000 1.181 217 A CA 1.657 53.647 52.037 -0.079 0.000 0.620 217 A CB -0.855 18.139 19.000 -0.009 0.000 0.819 217 A HN 0.607 nan 8.150 nan 0.000 0.442 218 E N -0.057 120.092 120.200 -0.086 0.000 2.204 218 E HA -0.099 4.495 4.350 0.407 0.000 0.195 218 E C 1.898 178.444 176.600 -0.090 0.000 0.990 218 E CA 0.938 57.292 56.400 -0.077 0.000 0.821 218 E CB -0.206 29.464 29.700 -0.051 0.000 0.750 218 E HN 0.543 nan 8.360 nan 0.000 0.477 219 A N 0.465 123.208 122.820 -0.128 0.000 2.016 219 A HA -0.108 4.456 4.320 0.407 0.000 0.217 219 A C 2.049 179.517 177.584 -0.194 0.000 1.162 219 A CA 0.635 52.582 52.037 -0.151 0.000 0.662 219 A CB -0.129 18.764 19.000 -0.178 0.000 0.812 219 A HN 0.199 nan 8.150 nan 0.000 0.450 220 Q N 0.259 119.905 119.800 -0.258 0.000 2.079 220 Q HA -0.123 4.461 4.340 0.407 0.000 0.200 220 Q C 2.182 178.102 176.000 -0.134 0.000 0.974 220 Q CA 1.349 57.015 55.803 -0.228 0.000 0.840 220 Q CB -0.408 28.177 28.738 -0.254 0.000 0.898 220 Q HN 0.695 nan 8.270 nan 0.000 0.430 221 R N 0.956 121.390 120.500 -0.111 0.000 2.080 221 R HA -0.098 4.487 4.340 0.407 0.000 0.236 221 R C 0.576 176.836 176.300 -0.067 0.000 1.137 221 R CA 0.994 57.047 56.100 -0.078 0.000 0.943 221 R CB -0.505 29.755 30.300 -0.068 0.000 0.846 221 R HN 0.329 nan 8.270 nan 0.000 0.431 222 D N 0.000 120.359 120.400 -0.068 0.000 6.856 222 D HA 0.000 4.884 4.640 0.407 0.000 0.175 222 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 222 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683