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 1h5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLTPTFYDNS cPNVSNIVRD TIVNELRSDP RIAASILRLH FHDcFVNGcD DATA SEQUENCE ASILLDNTTS FRTEKDAFGN ANSARGFPVI DRMKAAVESA cPRTVScADL DATA SEQUENCE LTIAAQQSVT LAGGPSWRVP LGRRDSLQAF LDLANANLPA PFFTLPQLKD DATA SEQUENCE SFRNVGLNRS SDLVALSGGH TFGKNQcRFI MDRLYNFSNT GLPDPTLNTT DATA SEQUENCE YLQTLRGLcP LNGNLSALVD FDLRTPTIFD NKYYVNLEEQ KGLIQSDQEL DATA SEQUENCE FSSPNATDTI PLVRSFANST QTFFNAFVEA MDRMGNITPL TGTQGQIRLN DATA SEQUENCE cRVVNS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 L N 1.247 122.447 121.223 -0.038 0.000 2.439 2 L HA 0.602 5.582 4.340 1.067 0.000 0.269 2 L C 0.682 177.543 176.870 -0.014 0.000 1.179 2 L CA 0.127 54.930 54.840 -0.062 0.000 0.828 2 L CB 0.918 42.938 42.059 -0.064 0.000 1.106 2 L HN 0.622 nan 8.230 nan 0.000 0.467 3 T N 1.882 116.437 114.554 0.000 0.000 2.933 3 T HA 0.389 5.379 4.350 1.067 0.000 0.305 3 T C -2.246 172.485 174.700 0.053 0.000 1.092 3 T CA -1.566 60.558 62.100 0.041 0.000 1.008 3 T CB 2.049 70.957 68.868 0.067 0.000 1.102 3 T HN 0.231 nan 8.240 nan 0.000 0.469 4 P HA -0.004 nan 4.420 nan 0.000 0.222 4 P C 1.176 178.513 177.300 0.062 0.000 1.147 4 P CA 0.988 64.119 63.100 0.052 0.000 0.790 4 P CB 0.037 31.767 31.700 0.050 0.000 0.780 5 T N -5.621 108.967 114.554 0.055 0.000 3.188 5 T HA 0.079 5.069 4.350 1.067 0.000 0.250 5 T C 1.346 176.053 174.700 0.012 0.000 1.077 5 T CA -0.354 61.767 62.100 0.036 0.000 0.967 5 T CB -1.299 67.576 68.868 0.012 0.000 1.006 5 T HN -0.116 nan 8.240 nan 0.000 0.552 6 F N 2.072 121.927 119.950 -0.159 0.000 2.147 6 F HA -0.121 5.047 4.527 1.069 0.000 0.301 6 F C 0.894 176.449 175.800 -0.409 0.000 1.084 6 F CA 1.267 59.063 58.000 -0.340 0.000 1.268 6 F CB -0.167 38.504 39.000 -0.549 0.000 1.009 6 F HN 0.285 nan 8.300 nan 0.000 0.486 7 Y N -0.728 119.604 120.300 0.053 0.000 2.636 7 Y HA 0.161 5.351 4.550 1.067 0.000 0.260 7 Y C 1.446 177.320 175.900 -0.044 0.000 1.177 7 Y CA -0.647 57.438 58.100 -0.026 0.000 1.209 7 Y CB -0.663 37.835 38.460 0.064 0.000 1.166 7 Y HN -0.048 nan 8.280 nan 0.000 0.531 8 D N 0.014 120.443 120.400 0.048 0.000 2.263 8 D HA -0.139 5.141 4.640 1.067 0.000 0.208 8 D C 1.313 177.616 176.300 0.004 0.000 0.971 8 D CA 1.154 55.170 54.000 0.026 0.000 0.867 8 D CB 0.191 40.993 40.800 0.004 0.000 0.929 8 D HN 0.362 nan 8.370 nan 0.000 0.492 9 N N -0.742 117.944 118.700 -0.023 0.000 2.545 9 N HA -0.039 5.342 4.740 1.067 0.000 0.190 9 N C 1.753 177.256 175.510 -0.012 0.000 1.043 9 N CA 0.680 53.713 53.050 -0.029 0.000 0.879 9 N CB 0.093 38.545 38.487 -0.058 0.000 1.210 9 N HN 0.097 nan 8.380 nan 0.000 0.437 10 S N -1.037 114.661 115.700 -0.003 0.000 2.436 10 S HA 0.057 5.168 4.470 1.067 0.000 0.228 10 S C 1.173 175.807 174.600 0.057 0.000 1.014 10 S CA 0.058 58.276 58.200 0.031 0.000 0.950 10 S CB -0.028 63.202 63.200 0.050 0.000 0.784 10 S HN 0.290 nan 8.310 nan 0.000 0.504 11 c N 2.687 121.336 118.600 0.082 0.000 3.079 11 c HA 0.412 5.622 4.570 1.067 0.000 0.246 11 c C -1.915 172.195 174.090 0.034 0.000 1.025 11 c CA -1.137 55.208 56.329 0.026 0.000 1.081 11 c CB 0.804 43.281 42.510 -0.055 0.000 1.757 11 c HN 0.326 nan 8.230 nan 0.000 0.646 12 P HA -0.117 nan 4.420 nan 0.000 0.217 12 P C 0.594 177.896 177.300 0.003 0.000 1.148 12 P CA 1.702 64.816 63.100 0.023 0.000 0.828 12 P CB 0.163 31.869 31.700 0.010 0.000 0.783 13 N N -0.895 117.797 118.700 -0.014 0.000 2.314 13 N HA 0.010 5.390 4.740 1.067 0.000 0.200 13 N C 1.458 176.941 175.510 -0.046 0.000 1.135 13 N CA -0.107 52.927 53.050 -0.027 0.000 0.835 13 N CB -0.464 38.008 38.487 -0.026 0.000 0.989 13 N HN -0.062 nan 8.380 nan 0.000 0.478 14 V N -0.383 119.495 119.914 -0.060 0.000 2.287 14 V HA -0.258 4.502 4.120 1.067 0.000 0.248 14 V C 2.209 178.250 176.094 -0.087 0.000 1.053 14 V CA 2.122 64.361 62.300 -0.102 0.000 1.027 14 V CB -0.473 31.241 31.823 -0.182 0.000 0.646 14 V HN 0.402 nan 8.190 nan 0.000 0.447 15 S N 0.023 115.681 115.700 -0.069 0.000 2.382 15 S HA -0.204 4.906 4.470 1.067 0.000 0.228 15 S C 1.833 176.389 174.600 -0.074 0.000 1.027 15 S CA 1.890 60.042 58.200 -0.080 0.000 0.991 15 S CB -0.603 62.550 63.200 -0.077 0.000 0.823 15 S HN 0.793 nan 8.310 nan 0.000 0.469 16 N N 1.178 119.844 118.700 -0.057 0.000 2.188 16 N HA 0.015 5.395 4.740 1.067 0.000 0.184 16 N C 1.787 177.268 175.510 -0.048 0.000 1.018 16 N CA 1.343 54.364 53.050 -0.048 0.000 0.858 16 N CB -0.377 38.089 38.487 -0.036 0.000 0.989 16 N HN 0.475 nan 8.380 nan 0.000 0.426 17 I N 0.666 121.205 120.570 -0.052 0.000 2.315 17 I HA -0.183 4.627 4.170 1.067 0.000 0.248 17 I C 2.136 178.222 176.117 -0.053 0.000 1.117 17 I CA 0.672 61.942 61.300 -0.049 0.000 1.404 17 I CB -0.173 37.795 38.000 -0.054 0.000 1.071 17 I HN -0.112 nan 8.210 nan 0.000 0.419 18 V N 0.899 120.773 119.914 -0.066 0.000 2.307 18 V HA -0.272 4.488 4.120 1.067 0.000 0.245 18 V C 2.649 178.705 176.094 -0.064 0.000 1.045 18 V CA 1.923 64.181 62.300 -0.070 0.000 1.024 18 V CB -0.750 31.019 31.823 -0.091 0.000 0.651 18 V HN 0.416 nan 8.190 nan 0.000 0.449 19 R N 0.162 120.622 120.500 -0.067 0.000 2.080 19 R HA -0.209 4.772 4.340 1.067 0.000 0.236 19 R C 2.079 178.354 176.300 -0.042 0.000 1.137 19 R CA 2.261 58.325 56.100 -0.059 0.000 0.943 19 R CB -0.448 29.817 30.300 -0.059 0.000 0.846 19 R HN 0.483 nan 8.270 nan 0.000 0.431 20 D N -0.364 120.014 120.400 -0.037 0.000 2.123 20 D HA -0.137 5.143 4.640 1.067 0.000 0.196 20 D C 1.795 178.079 176.300 -0.025 0.000 0.992 20 D CA 1.860 55.844 54.000 -0.027 0.000 0.833 20 D CB -0.457 40.328 40.800 -0.025 0.000 0.954 20 D HN 0.310 nan 8.370 nan 0.000 0.455 21 T N 1.015 115.551 114.554 -0.030 0.000 2.708 21 T HA -0.085 4.905 4.350 1.067 0.000 0.266 21 T C 2.222 176.907 174.700 -0.025 0.000 1.037 21 T CA 0.683 62.767 62.100 -0.026 0.000 1.146 21 T CB -0.205 68.645 68.868 -0.030 0.000 0.865 21 T HN 0.184 nan 8.240 nan 0.000 0.435 22 I N 0.859 121.410 120.570 -0.031 0.000 2.315 22 I HA -0.134 4.676 4.170 1.067 0.000 0.248 22 I C 2.461 178.567 176.117 -0.018 0.000 1.117 22 I CA 0.792 62.075 61.300 -0.028 0.000 1.404 22 I CB -0.546 37.433 38.000 -0.035 0.000 1.071 22 I HN 0.089 nan 8.210 nan 0.000 0.419 23 V N 1.359 121.263 119.914 -0.017 0.000 2.287 23 V HA -0.282 4.478 4.120 1.067 0.000 0.248 23 V C 2.237 178.327 176.094 -0.006 0.000 1.053 23 V CA 1.937 64.232 62.300 -0.008 0.000 1.027 23 V CB -0.857 30.960 31.823 -0.009 0.000 0.646 23 V HN 0.465 nan 8.190 nan 0.000 0.447 24 N N 0.104 118.798 118.700 -0.009 0.000 2.058 24 N HA -0.199 5.181 4.740 1.067 0.000 0.191 24 N C 1.966 177.473 175.510 -0.006 0.000 1.037 24 N CA 1.679 54.725 53.050 -0.007 0.000 0.848 24 N CB -0.345 38.137 38.487 -0.008 0.000 1.021 24 N HN 0.510 nan 8.380 nan 0.000 0.422 25 E N 1.321 121.515 120.200 -0.010 0.000 2.110 25 E HA -0.024 4.966 4.350 1.067 0.000 0.193 25 E C 2.084 178.679 176.600 -0.008 0.000 0.988 25 E CA 0.635 57.028 56.400 -0.010 0.000 0.804 25 E CB -0.423 29.267 29.700 -0.017 0.000 0.745 25 E HN 0.307 nan 8.360 nan 0.000 0.458 26 L N 0.046 121.265 121.223 -0.006 0.000 2.187 26 L HA -0.179 4.802 4.340 1.067 0.000 0.213 26 L C 2.537 179.410 176.870 0.005 0.000 1.100 26 L CA 1.178 56.018 54.840 -0.000 0.000 0.765 26 L CB -0.268 41.796 42.059 0.008 0.000 0.904 26 L HN 0.121 nan 8.230 nan 0.000 0.437 27 R N -0.522 119.980 120.500 0.004 0.000 2.092 27 R HA -0.119 4.861 4.340 1.067 0.000 0.231 27 R C 2.426 178.729 176.300 0.005 0.000 1.119 27 R CA 1.744 57.848 56.100 0.006 0.000 0.970 27 R CB -0.271 30.032 30.300 0.005 0.000 0.864 27 R HN 0.474 nan 8.270 nan 0.000 0.440 28 S N -0.684 115.017 115.700 0.002 0.000 2.492 28 S HA -0.016 5.094 4.470 1.067 0.000 0.218 28 S C 0.239 174.840 174.600 0.001 0.000 1.016 28 S CA -0.012 58.190 58.200 0.002 0.000 0.916 28 S CB 0.455 63.656 63.200 0.002 0.000 0.791 28 S HN 0.107 nan 8.310 nan 0.000 0.513 29 D N 1.701 122.100 120.400 -0.003 0.000 2.330 29 D HA 0.336 5.617 4.640 1.067 0.000 0.249 29 D C -2.335 173.958 176.300 -0.011 0.000 1.306 29 D CA -1.992 52.004 54.000 -0.008 0.000 0.956 29 D CB 1.849 42.640 40.800 -0.014 0.000 1.261 29 D HN -0.047 nan 8.370 nan 0.000 0.544 30 P HA -0.072 nan 4.420 nan 0.000 0.234 30 P C 1.018 178.306 177.300 -0.020 0.000 1.167 30 P CA 0.299 63.400 63.100 0.002 0.000 0.763 30 P CB 0.367 32.077 31.700 0.017 0.000 0.835 31 R N -0.449 120.026 120.500 -0.042 0.000 2.290 31 R HA 0.090 5.070 4.340 1.067 0.000 0.197 31 R C 2.004 178.226 176.300 -0.131 0.000 0.913 31 R CA -0.131 55.916 56.100 -0.089 0.000 1.040 31 R CB -0.468 29.797 30.300 -0.059 0.000 0.992 31 R HN -0.040 nan 8.270 nan 0.000 0.500 32 I N 1.422 121.938 120.570 -0.091 0.000 2.335 32 I HA -0.210 4.600 4.170 1.067 0.000 0.251 32 I C 1.973 178.021 176.117 -0.115 0.000 1.129 32 I CA 1.465 62.708 61.300 -0.095 0.000 1.402 32 I CB -0.222 37.742 38.000 -0.061 0.000 1.069 32 I HN 0.242 nan 8.210 nan 0.000 0.424 33 A N 0.335 123.089 122.820 -0.110 0.000 1.877 33 A HA -0.113 4.847 4.320 1.067 0.000 0.216 33 A C 2.525 179.988 177.584 -0.202 0.000 1.186 33 A CA 1.950 53.945 52.037 -0.070 0.000 0.620 33 A CB -1.360 17.677 19.000 0.062 0.000 0.822 33 A HN 0.512 nan 8.150 nan 0.000 0.443 34 A N -0.491 121.967 122.820 -0.604 0.000 1.877 34 A HA -0.085 4.875 4.320 1.067 0.000 0.216 34 A C 2.448 179.841 177.584 -0.318 0.000 1.186 34 A CA 2.155 53.647 52.037 -0.910 0.000 0.620 34 A CB -0.963 17.362 19.000 -1.124 0.000 0.822 34 A HN 0.470 nan 8.150 nan 0.000 0.443 35 S N -0.096 115.463 115.700 -0.235 0.000 2.370 35 S HA -0.140 4.970 4.470 1.067 0.000 0.226 35 S C 1.800 176.317 174.600 -0.139 0.000 1.033 35 S CA 1.581 59.684 58.200 -0.162 0.000 1.011 35 S CB -0.509 62.598 63.200 -0.154 0.000 0.852 35 S HN 0.541 nan 8.310 nan 0.000 0.457 36 I N 0.928 121.431 120.570 -0.112 0.000 2.252 36 I HA -0.158 4.652 4.170 1.067 0.000 0.245 36 I C 2.305 178.428 176.117 0.010 0.000 1.102 36 I CA 0.722 61.980 61.300 -0.071 0.000 1.385 36 I CB -0.296 37.669 38.000 -0.059 0.000 1.064 36 I HN 0.238 nan 8.210 nan 0.000 0.414 37 L N 1.032 122.292 121.223 0.062 0.000 2.046 37 L HA -0.201 4.779 4.340 1.067 0.000 0.208 37 L C 2.593 179.572 176.870 0.183 0.000 1.077 37 L CA 1.811 56.759 54.840 0.180 0.000 0.747 37 L CB -0.706 41.539 42.059 0.311 0.000 0.896 37 L HN 0.089 nan 8.230 nan 0.000 0.432 38 R N -0.713 119.837 120.500 0.082 0.000 2.096 38 R HA -0.125 4.856 4.340 1.067 0.000 0.235 38 R C 2.283 178.554 176.300 -0.048 0.000 1.127 38 R CA 1.575 57.694 56.100 0.032 0.000 0.968 38 R CB -0.293 29.955 30.300 -0.087 0.000 0.861 38 R HN 0.463 nan 8.270 nan 0.000 0.440 39 L N -0.621 120.575 121.223 -0.045 0.000 2.046 39 L HA -0.217 4.763 4.340 1.067 0.000 0.208 39 L C 2.543 179.475 176.870 0.104 0.000 1.077 39 L CA 1.612 56.437 54.840 -0.025 0.000 0.747 39 L CB -0.622 41.382 42.059 -0.091 0.000 0.896 39 L HN 0.345 nan 8.230 nan 0.000 0.432 40 H N -0.191 118.912 119.070 0.055 0.000 2.353 40 H HA -0.255 4.942 4.556 1.069 0.000 0.300 40 H C 1.923 177.352 175.328 0.168 0.000 1.090 40 H CA 1.806 57.913 56.048 0.098 0.000 1.327 40 H CB -0.208 29.610 29.762 0.092 0.000 1.383 40 H HN 0.281 nan 8.280 nan 0.000 0.508 41 F N 0.721 120.636 119.950 -0.059 0.000 2.075 41 F HA -0.179 4.983 4.527 1.058 0.000 0.297 41 F C 2.141 177.945 175.800 0.008 0.000 1.113 41 F CA 2.186 60.118 58.000 -0.114 0.000 1.218 41 F CB -1.105 37.822 39.000 -0.121 0.000 0.984 41 F HN 0.348 nan 8.300 nan 0.000 0.472 42 H N -1.372 117.406 119.070 -0.488 0.000 2.521 42 H HA -0.120 5.073 4.556 1.063 0.000 0.286 42 H C 1.562 176.768 175.328 -0.203 0.000 1.034 42 H CA 0.721 56.457 56.048 -0.520 0.000 1.278 42 H CB 0.002 29.576 29.762 -0.314 0.000 1.386 42 H HN 0.369 nan 8.280 nan 0.000 0.567 43 D N 0.229 120.640 120.400 0.018 0.000 2.110 43 D HA -0.103 5.178 4.640 1.067 0.000 0.202 43 D C 2.159 178.454 176.300 -0.009 0.000 0.975 43 D CA 0.754 54.776 54.000 0.036 0.000 0.839 43 D CB -0.447 40.402 40.800 0.082 0.000 0.996 43 D HN 0.217 nan 8.370 nan 0.000 0.464 44 c N -0.075 118.493 118.600 -0.053 0.000 2.422 44 c HA -0.051 5.159 4.570 1.067 0.000 0.279 44 c C 2.285 176.385 174.090 0.016 0.000 1.305 44 c CA 0.139 56.445 56.329 -0.039 0.000 1.757 44 c CB -1.548 40.908 42.510 -0.089 0.000 1.962 44 c HN 0.274 nan 8.230 nan 0.000 0.499 45 F N 0.473 120.292 119.950 -0.219 0.000 2.802 45 F HA 0.154 5.322 4.527 1.069 0.000 0.300 45 F C 0.714 176.387 175.800 -0.211 0.000 1.168 45 F CA 0.632 58.492 58.000 -0.233 0.000 1.433 45 F CB -0.010 38.786 39.000 -0.339 0.000 1.115 45 F HN -0.044 nan 8.300 nan 0.000 0.582 46 V N 0.260 120.137 119.914 -0.063 0.000 2.398 46 V HA 0.229 4.990 4.120 1.067 0.000 0.282 46 V C 0.221 176.187 176.094 -0.212 0.000 1.014 46 V CA -1.020 61.208 62.300 -0.120 0.000 0.838 46 V CB 0.967 32.761 31.823 -0.048 0.000 1.018 46 V HN 0.272 nan 8.190 nan 0.000 0.432 47 N N 3.402 121.897 118.700 -0.343 0.000 2.753 47 N HA -0.157 5.223 4.740 1.067 0.000 0.251 47 N C 0.372 175.736 175.510 -0.243 0.000 1.097 47 N CA 2.051 54.835 53.050 -0.444 0.000 0.786 47 N CB -0.743 37.205 38.487 -0.898 0.000 1.137 47 N HN 1.864 nan 8.380 nan 0.000 0.566 48 G N -2.024 106.670 108.800 -0.177 0.000 2.710 48 G HA2 -0.218 4.383 3.960 1.067 0.000 0.668 48 G HA3 -0.218 4.383 3.960 1.067 0.000 0.668 48 G C -0.062 174.801 174.900 -0.061 0.000 1.320 48 G CA -0.409 44.621 45.100 -0.117 0.000 0.860 48 G HN 0.845 nan 8.290 nan 0.000 0.538 49 c N 1.349 119.930 118.600 -0.032 0.000 2.305 49 c HA 0.500 5.711 4.570 1.067 0.000 0.378 49 c C 0.859 174.972 174.090 0.038 0.000 1.047 49 c CA 0.121 56.461 56.329 0.018 0.000 1.385 49 c CB -1.209 41.341 42.510 0.066 0.000 1.825 49 c HN 0.783 nan 8.230 nan 0.000 0.508 50 D N 0.570 120.995 120.400 0.042 0.000 2.563 50 D HA 0.258 5.538 4.640 1.067 0.000 0.237 50 D C 1.090 177.432 176.300 0.070 0.000 1.282 50 D CA 0.238 54.268 54.000 0.050 0.000 0.816 50 D CB -0.224 40.605 40.800 0.049 0.000 1.066 50 D HN 0.586 nan 8.370 nan 0.000 0.501 51 A N 0.726 123.597 122.820 0.085 0.000 2.816 51 A HA -0.297 4.663 4.320 1.067 0.000 0.270 51 A C 1.900 179.536 177.584 0.088 0.000 1.413 51 A CA 1.464 53.558 52.037 0.095 0.000 0.866 51 A CB -2.591 16.458 19.000 0.081 0.000 1.032 51 A HN 0.784 nan 8.150 nan 0.000 0.642 52 S N -0.609 115.149 115.700 0.095 0.000 2.399 52 S HA -0.095 5.015 4.470 1.067 0.000 0.231 52 S C 1.726 176.367 174.600 0.069 0.000 1.022 52 S CA 1.260 59.511 58.200 0.085 0.000 0.983 52 S CB -0.520 62.814 63.200 0.223 0.000 0.803 52 S HN 1.266 nan 8.310 nan 0.000 0.480 53 I N 0.828 121.463 120.570 0.108 0.000 2.614 53 I HA -0.011 4.800 4.170 1.067 0.000 0.258 53 I C 1.713 177.906 176.117 0.127 0.000 1.189 53 I CA 0.977 62.355 61.300 0.129 0.000 1.462 53 I CB -0.056 38.059 38.000 0.192 0.000 1.092 53 I HN 0.313 nan 8.210 nan 0.000 0.442 54 L N 0.560 121.861 121.223 0.131 0.000 2.395 54 L HA 0.039 5.019 4.340 1.067 0.000 0.218 54 L C 0.805 177.675 176.870 0.002 0.000 1.130 54 L CA 0.024 54.930 54.840 0.110 0.000 0.826 54 L CB -0.344 41.806 42.059 0.152 0.000 0.941 54 L HN 0.138 nan 8.230 nan 0.000 0.451 55 L N 0.566 121.798 121.223 0.015 0.000 2.416 55 L HA 0.067 5.048 4.340 1.067 0.000 0.272 55 L C 0.115 176.992 176.870 0.012 0.000 1.161 55 L CA -0.009 54.855 54.840 0.041 0.000 0.845 55 L CB 0.355 42.471 42.059 0.095 0.000 1.119 55 L HN 0.048 nan 8.230 nan 0.000 0.464 56 D N 1.388 121.790 120.400 0.003 0.000 2.432 56 D HA 0.155 5.435 4.640 1.067 0.000 0.258 56 D C 0.074 176.363 176.300 -0.019 0.000 1.146 56 D CA -0.481 53.492 54.000 -0.046 0.000 1.015 56 D CB 0.612 41.368 40.800 -0.074 0.000 1.107 56 D HN 0.368 nan 8.370 nan 0.000 0.529 57 N N -0.063 118.594 118.700 -0.071 0.000 2.395 57 N HA 0.053 5.434 4.740 1.067 0.000 0.246 57 N C -0.067 175.290 175.510 -0.256 0.000 1.246 57 N CA 0.591 53.565 53.050 -0.128 0.000 0.879 57 N CB 0.481 38.905 38.487 -0.105 0.000 1.098 57 N HN 0.413 nan 8.380 nan 0.000 0.444 58 T N -3.396 110.893 114.554 -0.442 0.000 2.864 58 T HA 0.291 5.282 4.350 1.067 0.000 0.299 58 T C 1.109 175.579 174.700 -0.383 0.000 1.166 58 T CA -0.572 61.224 62.100 -0.506 0.000 1.007 58 T CB 0.977 69.304 68.868 -0.902 0.000 1.219 58 T HN 0.424 nan 8.240 nan 0.000 0.506 59 T N -1.208 113.182 114.554 -0.273 0.000 3.072 59 T HA 0.002 4.993 4.350 1.067 0.000 0.266 59 T C 1.813 176.415 174.700 -0.165 0.000 1.127 59 T CA 1.161 63.155 62.100 -0.177 0.000 1.107 59 T CB -0.640 68.156 68.868 -0.120 0.000 0.910 59 T HN 0.782 nan 8.240 nan 0.000 0.513 60 S N 0.676 116.231 115.700 -0.241 0.000 2.475 60 S HA 0.355 5.465 4.470 1.067 0.000 0.224 60 S C 0.241 174.821 174.600 -0.033 0.000 1.042 60 S CA -0.789 57.335 58.200 -0.127 0.000 0.935 60 S CB -0.436 62.714 63.200 -0.084 0.000 0.801 60 S HN 0.702 nan 8.310 nan 0.000 0.509 61 F N 0.314 120.217 119.950 -0.078 0.000 2.601 61 F HA 0.822 5.988 4.527 1.065 0.000 0.309 61 F C -0.629 175.115 175.800 -0.094 0.000 1.089 61 F CA -1.650 56.291 58.000 -0.099 0.000 0.940 61 F CB 0.917 39.825 39.000 -0.153 0.000 1.273 61 F HN -0.302 nan 8.300 nan 0.000 0.450 62 R N 1.027 121.646 120.500 0.199 0.000 2.531 62 R HA 0.373 5.353 4.340 1.067 0.000 0.273 62 R C -0.048 176.352 176.300 0.166 0.000 1.070 62 R CA -0.578 55.585 56.100 0.104 0.000 1.112 62 R CB 1.276 31.596 30.300 0.034 0.000 1.049 62 R HN 0.936 nan 8.270 nan 0.000 0.508 63 T N 0.019 114.619 114.554 0.077 0.000 2.910 63 T HA 0.064 5.054 4.350 1.067 0.000 0.293 63 T C 0.976 175.678 174.700 0.003 0.000 1.015 63 T CA -0.244 61.886 62.100 0.050 0.000 1.094 63 T CB 0.499 69.356 68.868 -0.018 0.000 0.968 63 T HN 0.473 nan 8.240 nan 0.000 0.521 64 E N 1.972 122.172 120.200 0.001 0.000 2.418 64 E HA -0.040 4.950 4.350 1.067 0.000 0.197 64 E C 1.789 178.389 176.600 -0.001 0.000 1.026 64 E CA 0.550 56.953 56.400 0.006 0.000 0.862 64 E CB 0.164 29.886 29.700 0.037 0.000 0.799 64 E HN 0.636 nan 8.360 nan 0.000 0.518 65 K N 0.639 121.019 120.400 -0.032 0.000 2.362 65 K HA -0.096 4.865 4.320 1.067 0.000 0.200 65 K C 0.655 177.246 176.600 -0.016 0.000 1.046 65 K CA 0.717 56.986 56.287 -0.031 0.000 0.952 65 K CB 0.205 32.603 32.500 -0.171 0.000 0.753 65 K HN 0.035 nan 8.250 nan 0.000 0.466 66 D N 0.427 120.797 120.400 -0.051 0.000 2.368 66 D HA 0.102 5.382 4.640 1.067 0.000 0.218 66 D C -0.048 176.145 176.300 -0.178 0.000 1.112 66 D CA 0.071 54.018 54.000 -0.088 0.000 0.834 66 D CB 0.342 41.087 40.800 -0.092 0.000 0.953 66 D HN 0.123 nan 8.370 nan 0.000 0.505 67 A N -0.246 122.495 122.820 -0.132 0.000 2.366 67 A HA 0.228 5.188 4.320 1.067 0.000 0.249 67 A C 0.788 178.272 177.584 -0.167 0.000 1.084 67 A CA -0.320 51.601 52.037 -0.194 0.000 0.794 67 A CB 0.159 19.119 19.000 -0.067 0.000 1.034 67 A HN -0.003 nan 8.150 nan 0.000 0.491 68 F N 1.175 121.169 119.950 0.073 0.000 2.216 68 F HA -0.039 5.153 4.527 1.109 0.000 0.300 68 F C 2.387 178.252 175.800 0.109 0.000 1.085 68 F CA 1.883 59.948 58.000 0.108 0.000 1.326 68 F CB -0.537 38.539 39.000 0.126 0.000 1.027 68 F HN 0.620 nan 8.300 nan 0.000 0.497 69 G N -1.192 107.718 108.800 0.183 0.000 2.777 69 G HA2 -0.097 4.503 3.960 1.067 0.000 0.211 69 G HA3 -0.097 4.503 3.960 1.067 0.000 0.211 69 G C 1.492 176.503 174.900 0.186 0.000 1.149 69 G CA 0.313 45.473 45.100 0.100 0.000 0.785 69 G HN 0.232 nan 8.290 nan 0.000 0.536 70 N N 0.500 119.295 118.700 0.158 0.000 2.510 70 N HA 0.140 5.521 4.740 1.067 0.000 0.186 70 N C 1.231 176.855 175.510 0.190 0.000 1.051 70 N CA 0.311 53.488 53.050 0.212 0.000 0.877 70 N CB 0.130 38.730 38.487 0.189 0.000 1.183 70 N HN 0.187 nan 8.380 nan 0.000 0.443 71 A N 1.797 124.697 122.820 0.133 0.000 2.546 71 A HA 0.066 5.026 4.320 1.067 0.000 0.243 71 A C 0.776 178.452 177.584 0.154 0.000 1.063 71 A CA 0.160 52.265 52.037 0.114 0.000 0.757 71 A CB -0.469 18.567 19.000 0.059 0.000 0.991 71 A HN 0.484 nan 8.150 nan 0.000 0.503 72 N N 0.416 119.196 118.700 0.134 0.000 2.721 72 N HA -0.192 5.188 4.740 1.067 0.000 0.249 72 N C 0.326 175.932 175.510 0.161 0.000 1.072 72 N CA 1.691 54.818 53.050 0.128 0.000 0.710 72 N CB -0.997 37.552 38.487 0.104 0.000 0.993 72 N HN 0.794 nan 8.380 nan 0.000 0.547 73 S N -2.188 113.621 115.700 0.182 0.000 4.428 73 S HA 0.519 5.629 4.470 1.067 0.000 0.199 73 S C -0.029 174.658 174.600 0.145 0.000 1.156 73 S CA 0.449 58.765 58.200 0.194 0.000 1.134 73 S CB -0.486 62.870 63.200 0.260 0.000 1.531 73 S HN 0.699 nan 8.310 nan 0.000 0.551 74 A N 3.313 126.235 122.820 0.170 0.000 2.540 74 A HA 0.560 5.520 4.320 1.067 0.000 0.239 74 A C 0.334 177.951 177.584 0.055 0.000 1.061 74 A CA 0.141 52.241 52.037 0.105 0.000 0.758 74 A CB -0.187 18.968 19.000 0.258 0.000 0.991 74 A HN 0.726 nan 8.150 nan 0.000 0.502 75 R N 0.580 120.962 120.500 -0.198 0.000 2.766 75 R HA 0.732 5.712 4.340 1.067 0.000 0.270 75 R C 0.420 176.449 176.300 -0.451 0.000 1.035 75 R CA -0.406 55.558 56.100 -0.228 0.000 0.911 75 R CB 0.634 30.897 30.300 -0.062 0.000 1.243 75 R HN 1.987 nan 8.270 nan 0.000 0.460 76 G N -0.259 108.368 108.800 -0.288 0.000 2.176 76 G HA2 -0.258 4.343 3.960 1.067 0.000 0.232 76 G HA3 -0.258 4.343 3.960 1.067 0.000 0.232 76 G C 0.212 174.986 174.900 -0.210 0.000 0.986 76 G CA 0.211 45.168 45.100 -0.238 0.000 0.643 76 G HN 0.454 nan 8.290 nan 0.000 0.522 77 F N 1.415 121.373 119.950 0.014 0.000 2.120 77 F HA 0.034 5.198 4.527 1.061 0.000 0.300 77 F C 0.645 176.451 175.800 0.010 0.000 1.095 77 F CA 2.004 60.013 58.000 0.015 0.000 1.249 77 F CB -1.496 37.516 39.000 0.020 0.000 0.995 77 F HN 0.255 nan 8.300 nan 0.000 0.480 78 P HA -0.099 nan 4.420 nan 0.000 0.219 78 P C 1.901 179.232 177.300 0.053 0.000 1.150 78 P CA 1.142 64.300 63.100 0.096 0.000 0.814 78 P CB 0.015 31.759 31.700 0.073 0.000 0.787 79 V N -0.116 119.813 119.914 0.026 0.000 2.407 79 V HA -0.205 4.555 4.120 1.067 0.000 0.248 79 V C 2.274 178.370 176.094 0.004 0.000 1.055 79 V CA 1.458 63.759 62.300 0.001 0.000 1.049 79 V CB -1.058 30.749 31.823 -0.026 0.000 0.662 79 V HN 0.055 nan 8.190 nan 0.000 0.455 80 I N 0.228 120.808 120.570 0.017 0.000 2.315 80 I HA -0.172 4.639 4.170 1.067 0.000 0.248 80 I C 2.291 178.429 176.117 0.035 0.000 1.117 80 I CA 1.488 62.803 61.300 0.025 0.000 1.404 80 I CB -1.292 36.743 38.000 0.059 0.000 1.071 80 I HN 0.352 nan 8.210 nan 0.000 0.419 81 D N 0.500 120.932 120.400 0.054 0.000 2.144 81 D HA -0.204 5.076 4.640 1.067 0.000 0.199 81 D C 2.268 178.580 176.300 0.021 0.000 0.984 81 D CA 0.996 55.021 54.000 0.042 0.000 0.834 81 D CB -0.162 40.668 40.800 0.050 0.000 0.955 81 D HN 0.322 nan 8.370 nan 0.000 0.465 82 R N 0.612 121.121 120.500 0.015 0.000 2.073 82 R HA -0.108 4.872 4.340 1.067 0.000 0.234 82 R C 2.593 178.889 176.300 -0.007 0.000 1.134 82 R CA 1.456 57.558 56.100 0.004 0.000 0.952 82 R CB -0.132 30.169 30.300 0.002 0.000 0.850 82 R HN 0.219 nan 8.270 nan 0.000 0.433 83 M N -0.312 119.281 119.600 -0.012 0.000 2.229 83 M HA -0.023 5.097 4.480 1.067 0.000 0.264 83 M C 2.014 178.298 176.300 -0.028 0.000 1.063 83 M CA 1.654 56.939 55.300 -0.025 0.000 1.114 83 M CB -0.283 32.297 32.600 -0.034 0.000 1.387 83 M HN -0.147 nan 8.290 nan 0.000 0.420 84 K N 1.597 121.987 120.400 -0.016 0.000 2.057 84 K HA 0.004 4.965 4.320 1.067 0.000 0.207 84 K C 2.038 178.628 176.600 -0.017 0.000 1.049 84 K CA 2.103 58.380 56.287 -0.017 0.000 0.931 84 K CB -0.746 31.755 32.500 0.002 0.000 0.714 84 K HN 0.428 nan 8.250 nan 0.000 0.440 85 A N 0.558 123.372 122.820 -0.009 0.000 1.902 85 A HA -0.029 4.932 4.320 1.067 0.000 0.217 85 A C 2.402 179.977 177.584 -0.015 0.000 1.181 85 A CA 2.070 54.102 52.037 -0.008 0.000 0.623 85 A CB -1.121 17.878 19.000 -0.003 0.000 0.818 85 A HN 0.451 nan 8.150 nan 0.000 0.443 86 A N -0.671 122.137 122.820 -0.019 0.000 1.933 86 A HA 0.014 4.974 4.320 1.067 0.000 0.218 86 A C 2.202 179.766 177.584 -0.033 0.000 1.175 86 A CA 1.803 53.826 52.037 -0.024 0.000 0.628 86 A CB -0.793 18.191 19.000 -0.026 0.000 0.814 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 V N -0.023 119.865 119.914 -0.043 0.000 2.453 87 V HA -0.145 4.616 4.120 1.067 0.000 0.247 87 V C 2.490 178.554 176.094 -0.051 0.000 1.048 87 V CA 1.808 64.072 62.300 -0.061 0.000 1.049 87 V CB -0.621 31.149 31.823 -0.088 0.000 0.672 87 V HN 0.469 nan 8.190 nan 0.000 0.457 88 E N 0.034 120.212 120.200 -0.036 0.000 2.110 88 E HA -0.179 4.811 4.350 1.067 0.000 0.193 88 E C 2.501 179.089 176.600 -0.019 0.000 0.988 88 E CA 1.556 57.942 56.400 -0.024 0.000 0.804 88 E CB -0.392 29.300 29.700 -0.013 0.000 0.745 88 E HN 0.538 nan 8.360 nan 0.000 0.458 89 S N 0.165 115.854 115.700 -0.019 0.000 2.368 89 S HA -0.101 5.010 4.470 1.067 0.000 0.224 89 S C 2.010 176.599 174.600 -0.017 0.000 1.029 89 S CA 1.309 59.500 58.200 -0.015 0.000 0.988 89 S CB -0.011 63.180 63.200 -0.014 0.000 0.838 89 S HN 0.295 nan 8.310 nan 0.000 0.462 90 A N -0.470 122.336 122.820 -0.024 0.000 1.929 90 A HA 0.135 5.096 4.320 1.067 0.000 0.216 90 A C 1.125 178.694 177.584 -0.025 0.000 1.176 90 A CA 1.019 53.041 52.037 -0.025 0.000 0.628 90 A CB -0.392 18.588 19.000 -0.033 0.000 0.816 90 A HN 0.621 nan 8.150 nan 0.000 0.444 91 c N -0.081 118.501 118.600 -0.031 0.000 3.287 91 c HA 0.412 5.622 4.570 1.067 0.000 0.260 91 c C -2.923 171.156 174.090 -0.018 0.000 1.133 91 c CA -1.605 54.709 56.329 -0.025 0.000 1.402 91 c CB 0.311 42.796 42.510 -0.042 0.000 1.832 91 c HN 0.240 nan 8.230 nan 0.000 0.509 92 P HA 0.089 nan 4.420 nan 0.000 0.262 92 P C 0.337 177.643 177.300 0.011 0.000 1.182 92 P CA 0.734 63.834 63.100 0.000 0.000 0.761 92 P CB 0.253 31.954 31.700 0.002 0.000 0.795 93 R N 0.648 121.157 120.500 0.015 0.000 3.405 93 R HA -0.186 4.794 4.340 1.067 0.000 0.258 93 R C 0.426 176.759 176.300 0.056 0.000 1.030 93 R CA 0.955 57.074 56.100 0.032 0.000 0.691 93 R CB -2.719 27.601 30.300 0.032 0.000 1.093 93 R HN 0.520 nan 8.270 nan 0.000 0.448 94 T N -1.486 113.098 114.554 0.051 0.000 3.114 94 T HA 0.130 5.120 4.350 1.067 0.000 0.240 94 T C 0.691 175.490 174.700 0.164 0.000 0.983 94 T CA 0.408 62.573 62.100 0.109 0.000 1.151 94 T CB 0.614 69.525 68.868 0.071 0.000 0.974 94 T HN 0.045 nan 8.240 nan 0.000 0.442 95 V N 4.317 124.203 119.914 -0.046 0.000 2.406 95 V HA 0.429 5.189 4.120 1.067 0.000 0.272 95 V C 0.498 176.590 176.094 -0.002 0.000 1.043 95 V CA -1.047 61.142 62.300 -0.185 0.000 0.915 95 V CB 0.888 32.428 31.823 -0.471 0.000 0.988 95 V HN 0.578 nan 8.190 nan 0.000 0.466 96 S N 3.428 119.197 115.700 0.115 0.000 2.593 96 S HA 0.061 5.171 4.470 1.067 0.000 0.269 96 S C 1.208 175.834 174.600 0.043 0.000 1.334 96 S CA -0.445 57.806 58.200 0.085 0.000 1.015 96 S CB 0.867 64.127 63.200 0.099 0.000 0.912 96 S HN 0.725 nan 8.310 nan 0.000 0.541 97 c N 1.448 120.074 118.600 0.043 0.000 2.435 97 c HA 0.049 5.260 4.570 1.067 0.000 0.279 97 c C 3.120 177.242 174.090 0.052 0.000 1.321 97 c CA 0.853 57.206 56.329 0.041 0.000 1.752 97 c CB -2.084 40.457 42.510 0.052 0.000 1.959 97 c HN 1.011 nan 8.230 nan 0.000 0.500 98 A N 0.791 123.648 122.820 0.061 0.000 1.902 98 A HA -0.211 4.749 4.320 1.067 0.000 0.217 98 A C 1.815 179.439 177.584 0.066 0.000 1.181 98 A CA 2.200 54.282 52.037 0.074 0.000 0.623 98 A CB -0.565 18.471 19.000 0.060 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 D N -0.689 119.744 120.400 0.057 0.000 2.123 99 D HA -0.083 5.198 4.640 1.067 0.000 0.200 99 D C 1.854 178.158 176.300 0.005 0.000 0.976 99 D CA 0.964 55.000 54.000 0.060 0.000 0.831 99 D CB -0.341 40.570 40.800 0.184 0.000 0.974 99 D HN 0.306 nan 8.370 nan 0.000 0.469 100 L N 0.527 121.743 121.223 -0.013 0.000 2.012 100 L HA -0.147 4.833 4.340 1.067 0.000 0.210 100 L C 2.074 178.910 176.870 -0.058 0.000 1.073 100 L CA 1.320 56.129 54.840 -0.052 0.000 0.748 100 L CB -0.548 41.485 42.059 -0.043 0.000 0.891 100 L HN 0.038 nan 8.230 nan 0.000 0.431 101 L N -1.268 119.942 121.223 -0.021 0.000 2.141 101 L HA -0.139 4.842 4.340 1.067 0.000 0.209 101 L C 2.261 179.035 176.870 -0.160 0.000 1.094 101 L CA 2.227 57.054 54.840 -0.021 0.000 0.763 101 L CB -0.995 41.114 42.059 0.084 0.000 0.908 101 L HN 0.328 nan 8.230 nan 0.000 0.437 102 T N -0.190 114.230 114.554 -0.223 0.000 2.737 102 T HA -0.106 4.884 4.350 1.067 0.000 0.265 102 T C 1.977 176.438 174.700 -0.399 0.000 1.038 102 T CA 1.918 63.691 62.100 -0.545 0.000 1.144 102 T CB -0.258 68.467 68.868 -0.238 0.000 0.866 102 T HN 0.316 nan 8.240 nan 0.000 0.434 103 I N 1.508 121.935 120.570 -0.239 0.000 2.226 103 I HA -0.163 4.647 4.170 1.067 0.000 0.245 103 I C 2.962 178.940 176.117 -0.233 0.000 1.100 103 I CA 1.055 62.215 61.300 -0.233 0.000 1.374 103 I CB -0.537 37.370 38.000 -0.154 0.000 1.057 103 I HN 0.185 nan 8.210 nan 0.000 0.413 104 A N 0.902 123.614 122.820 -0.180 0.000 1.940 104 A HA -0.192 4.768 4.320 1.067 0.000 0.219 104 A C 2.554 180.053 177.584 -0.141 0.000 1.176 104 A CA 1.992 53.947 52.037 -0.137 0.000 0.631 104 A CB -0.797 18.148 19.000 -0.093 0.000 0.814 104 A HN 0.445 nan 8.150 nan 0.000 0.446 105 A N -1.084 121.628 122.820 -0.180 0.000 1.898 105 A HA -0.199 4.762 4.320 1.067 0.000 0.216 105 A C 2.225 179.730 177.584 -0.132 0.000 1.181 105 A CA 1.781 53.752 52.037 -0.110 0.000 0.620 105 A CB -0.517 18.395 19.000 -0.148 0.000 0.819 105 A HN 0.561 nan 8.150 nan 0.000 0.442 106 Q N -0.662 118.956 119.800 -0.304 0.000 2.046 106 Q HA -0.208 4.773 4.340 1.067 0.000 0.200 106 Q C 2.025 177.771 176.000 -0.423 0.000 0.975 106 Q CA 1.758 57.227 55.803 -0.557 0.000 0.836 106 Q CB -0.330 27.804 28.738 -1.007 0.000 0.896 106 Q HN 0.647 nan 8.270 nan 0.000 0.428 107 Q N 0.035 119.649 119.800 -0.309 0.000 2.124 107 Q HA -0.057 4.923 4.340 1.067 0.000 0.202 107 Q C 2.220 178.142 176.000 -0.130 0.000 0.977 107 Q CA 1.340 57.018 55.803 -0.209 0.000 0.850 107 Q CB -0.223 28.418 28.738 -0.162 0.000 0.901 107 Q HN 0.299 nan 8.270 nan 0.000 0.429 108 S N 0.353 115.998 115.700 -0.092 0.000 2.368 108 S HA -0.094 5.016 4.470 1.067 0.000 0.225 108 S C 2.187 176.799 174.600 0.020 0.000 1.030 108 S CA 1.063 59.260 58.200 -0.004 0.000 0.999 108 S CB -0.176 63.045 63.200 0.035 0.000 0.844 108 S HN 0.140 nan 8.310 nan 0.000 0.459 109 V N 1.702 121.563 119.914 -0.089 0.000 2.295 109 V HA -0.180 4.580 4.120 1.067 0.000 0.246 109 V C 2.520 178.416 176.094 -0.331 0.000 1.049 109 V CA 2.124 64.209 62.300 -0.359 0.000 1.024 109 V CB -1.297 30.240 31.823 -0.478 0.000 0.648 109 V HN 0.512 nan 8.190 nan 0.000 0.447 110 T N 0.406 114.834 114.554 -0.210 0.000 2.708 110 T HA -0.133 4.857 4.350 1.067 0.000 0.266 110 T C 1.893 176.554 174.700 -0.065 0.000 1.037 110 T CA 1.471 63.487 62.100 -0.139 0.000 1.146 110 T CB -0.325 68.469 68.868 -0.123 0.000 0.865 110 T HN 0.287 nan 8.240 nan 0.000 0.435 111 L N 0.719 121.917 121.223 -0.041 0.000 2.191 111 L HA -0.040 4.940 4.340 1.067 0.000 0.212 111 L C 2.683 179.587 176.870 0.056 0.000 1.103 111 L CA 0.930 55.774 54.840 0.007 0.000 0.769 111 L CB -0.487 41.578 42.059 0.009 0.000 0.908 111 L HN 0.240 nan 8.230 nan 0.000 0.438 112 A N -0.735 122.136 122.820 0.086 0.000 2.238 112 A HA 0.313 5.273 4.320 1.067 0.000 0.208 112 A C 1.665 179.334 177.584 0.141 0.000 1.177 112 A CA 0.759 52.901 52.037 0.175 0.000 0.804 112 A CB -0.342 18.869 19.000 0.351 0.000 0.823 112 A HN 0.525 nan 8.150 nan 0.000 0.482 113 G N -2.296 106.554 108.800 0.084 0.000 2.179 113 G HA2 -0.019 4.581 3.960 1.067 0.000 0.220 113 G HA3 -0.019 4.581 3.960 1.067 0.000 0.220 113 G C 0.737 175.723 174.900 0.143 0.000 0.990 113 G CA 0.180 45.354 45.100 0.124 0.000 0.646 113 G HN 1.262 nan 8.290 nan 0.000 0.517 114 G N 0.251 109.011 108.800 -0.067 0.000 2.535 114 G HA2 0.702 5.302 3.960 1.067 0.000 0.282 114 G HA3 0.702 5.302 3.960 1.067 0.000 0.282 114 G C -1.626 172.976 174.900 -0.496 0.000 1.350 114 G CA -0.391 44.434 45.100 -0.458 0.000 1.039 114 G HN 0.290 nan 8.290 nan 0.000 0.509 115 P HA 0.186 nan 4.420 nan 0.000 0.272 115 P C -0.600 176.744 177.300 0.072 0.000 1.230 115 P CA -0.018 62.912 63.100 -0.284 0.000 0.788 115 P CB 1.446 32.909 31.700 -0.394 0.000 0.949 116 S N 1.607 117.408 115.700 0.167 0.000 2.478 116 S HA 0.733 5.843 4.470 1.067 0.000 0.312 116 S C -1.392 173.399 174.600 0.318 0.000 1.094 116 S CA -0.602 57.700 58.200 0.171 0.000 1.081 116 S CB -0.021 63.212 63.200 0.055 0.000 1.007 116 S HN 0.613 nan 8.310 nan 0.000 0.475 117 W N 3.561 124.814 121.300 -0.079 0.000 3.066 117 W HA 0.621 5.920 4.660 1.065 0.000 0.330 117 W C -1.730 174.759 176.519 -0.049 0.000 1.253 117 W CA -1.111 56.200 57.345 -0.057 0.000 1.187 117 W CB 0.637 30.058 29.460 -0.064 0.000 1.434 117 W HN 0.468 nan 8.180 nan 0.000 0.572 118 R N 2.696 123.189 120.500 -0.012 0.000 2.207 118 R HA 0.445 5.426 4.340 1.067 0.000 0.334 118 R C 0.072 176.329 176.300 -0.072 0.000 1.013 118 R CA -0.806 55.217 56.100 -0.128 0.000 0.858 118 R CB 1.409 31.702 30.300 -0.012 0.000 1.094 118 R HN 0.536 nan 8.270 nan 0.000 0.457 119 V N 1.442 121.210 119.914 -0.244 0.000 2.775 119 V HA 0.330 5.091 4.120 1.067 0.000 0.299 119 V C -2.222 173.884 176.094 0.021 0.000 1.062 119 V CA -2.200 60.069 62.300 -0.051 0.000 1.063 119 V CB 0.559 32.295 31.823 -0.145 0.000 0.994 119 V HN 0.535 nan 8.190 nan 0.000 0.483 120 P HA 0.420 nan 4.420 nan 0.000 0.269 120 P C -0.672 176.625 177.300 -0.004 0.000 1.209 120 P CA 0.132 63.253 63.100 0.034 0.000 0.776 120 P CB 0.507 32.230 31.700 0.037 0.000 0.876 121 L N 1.006 122.203 121.223 -0.043 0.000 2.303 121 L HA 0.760 5.740 4.340 1.067 0.000 0.256 121 L C 1.071 177.662 176.870 -0.465 0.000 1.034 121 L CA -0.533 54.225 54.840 -0.137 0.000 0.832 121 L CB 1.976 44.034 42.059 -0.001 0.000 1.403 121 L HN 0.625 nan 8.230 nan 0.000 0.419 122 G N 0.175 108.458 108.800 -0.862 0.000 2.273 122 G HA2 -0.132 4.469 3.960 1.067 0.000 0.162 122 G HA3 -0.132 4.469 3.960 1.067 0.000 0.162 122 G C 0.051 174.554 174.900 -0.662 0.000 1.006 122 G CA -0.678 43.537 45.100 -1.474 0.000 0.704 122 G HN 0.444 nan 8.290 nan 0.000 0.487 123 R N 0.304 120.598 120.500 -0.343 0.000 2.641 123 R HA 0.675 5.655 4.340 1.067 0.000 0.269 123 R C 0.554 176.795 176.300 -0.098 0.000 1.074 123 R CA 0.125 56.132 56.100 -0.155 0.000 1.133 123 R CB 0.603 30.868 30.300 -0.058 0.000 1.029 123 R HN 0.259 nan 8.270 nan 0.000 0.488 124 R N 0.313 120.785 120.500 -0.046 0.000 2.919 124 R HA 0.268 5.248 4.340 1.067 0.000 0.260 124 R C -0.985 175.327 176.300 0.020 0.000 1.067 124 R CA -0.996 55.104 56.100 -0.001 0.000 1.003 124 R CB 1.304 31.606 30.300 0.004 0.000 1.192 124 R HN 0.513 nan 8.270 nan 0.000 0.488 125 D N 0.907 121.328 120.400 0.035 0.000 2.255 125 D HA 0.085 5.366 4.640 1.067 0.000 0.249 125 D C 0.073 176.395 176.300 0.037 0.000 1.078 125 D CA -0.027 53.997 54.000 0.040 0.000 0.896 125 D CB 1.519 42.346 40.800 0.044 0.000 1.194 125 D HN 0.484 nan 8.370 nan 0.000 0.429 126 S N 1.107 116.832 115.700 0.043 0.000 2.576 126 S HA 0.110 5.221 4.470 1.067 0.000 0.272 126 S C 1.008 175.605 174.600 -0.005 0.000 1.352 126 S CA -0.422 57.803 58.200 0.042 0.000 1.021 126 S CB 0.624 63.878 63.200 0.090 0.000 0.887 126 S HN 0.452 nan 8.310 nan 0.000 0.542 127 L N 0.985 122.191 121.223 -0.030 0.000 2.640 127 L HA 0.289 5.270 4.340 1.067 0.000 0.230 127 L C 0.813 177.580 176.870 -0.172 0.000 1.123 127 L CA -0.164 54.649 54.840 -0.046 0.000 0.900 127 L CB -0.671 41.383 42.059 -0.008 0.000 1.146 127 L HN 0.847 nan 8.230 nan 0.000 0.484 128 Q N -1.059 118.485 119.800 -0.426 0.000 2.687 128 Q HA 0.720 5.701 4.340 1.067 0.000 0.295 128 Q C -1.681 173.534 176.000 -1.309 0.000 0.920 128 Q CA -0.916 54.222 55.803 -1.107 0.000 0.766 128 Q CB 2.071 30.229 28.738 -0.967 0.000 1.467 128 Q HN -0.087 nan 8.270 nan 0.000 0.415 129 A N 0.631 122.385 122.820 -1.778 0.000 2.330 129 A HA 0.837 5.797 4.320 1.067 0.000 0.329 129 A C -1.384 175.579 177.584 -1.034 0.000 1.135 129 A CA -0.689 50.758 52.037 -0.983 0.000 0.817 129 A CB 0.708 19.436 19.000 -0.454 0.000 1.269 129 A HN 0.524 nan 8.150 nan 0.000 0.469 130 F N 2.044 121.892 119.950 -0.170 0.000 2.564 130 F HA 0.270 5.435 4.527 1.064 0.000 0.361 130 F C 0.819 176.586 175.800 -0.054 0.000 1.161 130 F CA -0.481 57.458 58.000 -0.101 0.000 1.198 130 F CB 1.134 40.079 39.000 -0.091 0.000 1.424 130 F HN 0.499 nan 8.300 nan 0.000 0.517 131 L N 1.080 122.344 121.223 0.069 0.000 2.017 131 L HA -0.120 4.860 4.340 1.067 0.000 0.208 131 L C 1.844 178.749 176.870 0.059 0.000 1.073 131 L CA 2.130 56.996 54.840 0.042 0.000 0.745 131 L CB -0.367 41.698 42.059 0.010 0.000 0.894 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 D N -0.550 119.899 120.400 0.082 0.000 2.117 132 D HA -0.193 5.087 4.640 1.067 0.000 0.197 132 D C 2.209 178.567 176.300 0.098 0.000 0.987 132 D CA 1.439 55.494 54.000 0.092 0.000 0.829 132 D CB -0.165 40.690 40.800 0.092 0.000 0.961 132 D HN 0.308 nan 8.370 nan 0.000 0.460 133 L N 0.872 122.159 121.223 0.107 0.000 2.131 133 L HA -0.054 4.926 4.340 1.067 0.000 0.210 133 L C 2.137 179.033 176.870 0.044 0.000 1.092 133 L CA 1.391 56.268 54.840 0.061 0.000 0.759 133 L CB -0.611 41.462 42.059 0.022 0.000 0.903 133 L HN -0.060 nan 8.230 nan 0.000 0.435 134 A N -0.668 122.183 122.820 0.053 0.000 1.898 134 A HA -0.184 4.777 4.320 1.067 0.000 0.216 134 A C 2.060 179.663 177.584 0.031 0.000 1.181 134 A CA 1.665 53.705 52.037 0.006 0.000 0.620 134 A CB -0.665 18.332 19.000 -0.005 0.000 0.819 134 A HN 0.552 nan 8.150 nan 0.000 0.442 135 N N 0.335 119.090 118.700 0.093 0.000 2.244 135 N HA -0.064 5.316 4.740 1.067 0.000 0.183 135 N C 1.725 177.354 175.510 0.198 0.000 1.016 135 N CA 1.425 54.601 53.050 0.210 0.000 0.866 135 N CB -0.380 38.289 38.487 0.303 0.000 0.980 135 N HN 0.500 nan 8.380 nan 0.000 0.430 136 A N 0.627 123.532 122.820 0.142 0.000 1.935 136 A HA 0.050 5.010 4.320 1.067 0.000 0.214 136 A C 1.910 179.576 177.584 0.137 0.000 1.178 136 A CA 0.874 52.994 52.037 0.137 0.000 0.640 136 A CB -0.100 18.960 19.000 0.098 0.000 0.825 136 A HN 0.156 nan 8.150 nan 0.000 0.447 137 N N -0.237 118.518 118.700 0.092 0.000 2.395 137 N HA 0.140 5.520 4.740 1.067 0.000 0.175 137 N C 0.188 175.787 175.510 0.147 0.000 1.029 137 N CA 0.234 53.347 53.050 0.104 0.000 0.897 137 N CB -0.226 38.279 38.487 0.030 0.000 0.991 137 N HN 0.382 nan 8.380 nan 0.000 0.441 138 L N 3.233 124.463 121.223 0.011 0.000 2.360 138 L HA 0.228 5.208 4.340 1.067 0.000 0.276 138 L C -1.829 174.974 176.870 -0.110 0.000 1.121 138 L CA -1.466 53.282 54.840 -0.153 0.000 0.845 138 L CB 0.407 42.223 42.059 -0.406 0.000 1.143 138 L HN -0.012 nan 8.230 nan 0.000 0.452 139 P HA 0.241 nan 4.420 nan 0.000 0.274 139 P C -1.058 175.750 177.300 -0.820 0.000 1.237 139 P CA -0.443 62.392 63.100 -0.443 0.000 0.793 139 P CB 1.384 33.086 31.700 0.002 0.000 0.977 140 A N 2.328 124.108 122.820 -1.733 0.000 2.356 140 A HA 0.582 5.543 4.320 1.067 0.000 0.323 140 A C -1.723 175.280 177.584 -0.968 0.000 1.119 140 A CA -1.712 49.548 52.037 -1.295 0.000 0.790 140 A CB 0.845 18.791 19.000 -1.755 0.000 1.273 140 A HN 0.353 nan 8.150 nan 0.000 0.452 141 P HA -0.135 nan 4.420 nan 0.000 0.221 141 P C 0.723 178.041 177.300 0.030 0.000 1.145 141 P CA 1.302 64.305 63.100 -0.160 0.000 0.795 141 P CB -0.151 31.509 31.700 -0.065 0.000 0.775 142 F N -3.594 116.455 119.950 0.166 0.000 2.765 142 F HA 0.367 4.984 4.527 0.149 0.000 0.302 142 F C 0.625 176.652 175.800 0.377 0.000 1.111 142 F CA -1.546 56.611 58.000 0.263 0.000 1.359 142 F CB -1.277 37.856 39.000 0.221 0.000 1.097 142 F HN -0.364 nan 8.300 nan 0.000 0.577 143 F N 2.761 122.708 119.950 -0.006 0.000 2.518 143 F HA 0.246 5.423 4.527 1.082 0.000 0.359 143 F C 1.392 177.273 175.800 0.135 0.000 1.118 143 F CA -1.293 56.752 58.000 0.074 0.000 1.287 143 F CB 0.470 39.472 39.000 0.002 0.000 1.132 143 F HN 0.081 nan 8.300 nan 0.000 0.587 144 T N 0.937 115.639 114.554 0.247 0.000 2.788 144 T HA 0.236 5.227 4.350 1.067 0.000 0.280 144 T C 1.152 175.942 174.700 0.151 0.000 0.984 144 T CA -0.789 61.417 62.100 0.177 0.000 0.972 144 T CB 0.814 69.744 68.868 0.102 0.000 1.039 144 T HN 0.467 nan 8.240 nan 0.000 0.530 145 L N 1.362 122.655 121.223 0.116 0.000 2.046 145 L HA 0.159 5.139 4.340 1.067 0.000 0.208 145 L C -0.897 176.012 176.870 0.064 0.000 1.077 145 L CA 1.579 56.471 54.840 0.087 0.000 0.747 145 L CB -1.685 40.410 42.059 0.060 0.000 0.896 145 L HN 0.524 nan 8.230 nan 0.000 0.432 146 P HA -0.176 nan 4.420 nan 0.000 0.216 146 P C 1.460 178.770 177.300 0.017 0.000 1.150 146 P CA 1.459 64.574 63.100 0.024 0.000 0.837 146 P CB -0.013 31.693 31.700 0.010 0.000 0.786 147 Q N -1.035 118.757 119.800 -0.013 0.000 2.123 147 Q HA -0.062 4.919 4.340 1.067 0.000 0.199 147 Q C 2.134 178.192 176.000 0.096 0.000 0.966 147 Q CA 0.998 56.728 55.803 -0.122 0.000 0.845 147 Q CB -0.565 27.898 28.738 -0.457 0.000 0.907 147 Q HN 0.290 nan 8.270 nan 0.000 0.439 148 L N 0.598 121.958 121.223 0.228 0.000 2.027 148 L HA -0.208 4.772 4.340 1.067 0.000 0.206 148 L C 2.272 179.280 176.870 0.230 0.000 1.074 148 L CA 1.306 56.337 54.840 0.318 0.000 0.745 148 L CB -0.310 41.850 42.059 0.170 0.000 0.898 148 L HN 0.129 nan 8.230 nan 0.000 0.433 149 K N -0.183 120.285 120.400 0.114 0.000 2.057 149 K HA -0.180 4.781 4.320 1.067 0.000 0.207 149 K C 1.740 178.442 176.600 0.171 0.000 1.049 149 K CA 1.534 57.880 56.287 0.098 0.000 0.931 149 K CB -0.204 32.325 32.500 0.049 0.000 0.714 149 K HN 0.240 nan 8.250 nan 0.000 0.440 150 D N 0.405 120.887 120.400 0.137 0.000 2.123 150 D HA -0.145 5.135 4.640 1.067 0.000 0.196 150 D C 2.117 178.532 176.300 0.191 0.000 0.992 150 D CA 1.720 55.790 54.000 0.118 0.000 0.833 150 D CB -0.299 40.530 40.800 0.048 0.000 0.954 150 D HN 0.203 nan 8.370 nan 0.000 0.455 151 S N -0.167 115.722 115.700 0.316 0.000 2.368 151 S HA -0.160 4.950 4.470 1.067 0.000 0.225 151 S C 2.068 176.917 174.600 0.415 0.000 1.030 151 S CA 0.644 59.095 58.200 0.418 0.000 0.999 151 S CB -0.734 62.852 63.200 0.644 0.000 0.844 151 S HN 0.080 nan 8.310 nan 0.000 0.459 152 F N 2.356 122.453 119.950 0.245 0.000 2.146 152 F HA 0.205 5.366 4.527 1.057 0.000 0.298 152 F C 2.768 178.566 175.800 -0.004 0.000 1.096 152 F CA 0.823 58.926 58.000 0.172 0.000 1.275 152 F CB -0.519 38.620 39.000 0.231 0.000 1.008 152 F HN 0.110 nan 8.300 nan 0.000 0.480 153 R N -0.165 120.463 120.500 0.214 0.000 2.096 153 R HA -0.208 4.772 4.340 1.067 0.000 0.235 153 R C 1.911 178.214 176.300 0.005 0.000 1.127 153 R CA 1.492 57.645 56.100 0.087 0.000 0.968 153 R CB -0.759 29.591 30.300 0.083 0.000 0.861 153 R HN 0.236 nan 8.270 nan 0.000 0.440 154 N N 0.706 119.410 118.700 0.007 0.000 2.205 154 N HA -0.141 5.239 4.740 1.067 0.000 0.186 154 N C 1.442 176.872 175.510 -0.133 0.000 1.015 154 N CA 1.524 54.550 53.050 -0.040 0.000 0.862 154 N CB 0.156 38.642 38.487 -0.001 0.000 0.986 154 N HN 0.182 nan 8.380 nan 0.000 0.429 155 V N -4.608 115.153 119.914 -0.255 0.000 3.647 155 V HA 0.563 5.324 4.120 1.067 0.000 0.279 155 V C 1.215 177.133 176.094 -0.294 0.000 1.314 155 V CA 0.477 62.549 62.300 -0.380 0.000 1.125 155 V CB -0.103 31.245 31.823 -0.791 0.000 0.907 155 V HN 0.305 nan 8.190 nan 0.000 0.434 156 G N 0.693 109.383 108.800 -0.183 0.000 2.192 156 G HA2 -0.161 4.439 3.960 1.067 0.000 0.193 156 G HA3 -0.161 4.439 3.960 1.067 0.000 0.193 156 G C -0.129 174.732 174.900 -0.065 0.000 0.999 156 G CA -0.048 44.983 45.100 -0.114 0.000 0.659 156 G HN 0.489 nan 8.290 nan 0.000 0.503 157 L N 1.768 122.964 121.223 -0.045 0.000 2.314 157 L HA 0.403 5.383 4.340 1.067 0.000 0.275 157 L C 0.994 177.946 176.870 0.137 0.000 1.068 157 L CA -0.895 53.988 54.840 0.072 0.000 0.894 157 L CB 0.807 42.961 42.059 0.158 0.000 1.275 157 L HN -0.029 nan 8.230 nan 0.000 0.432 158 N N 1.679 120.430 118.700 0.084 0.000 2.409 158 N HA 0.002 5.383 4.740 1.067 0.000 0.179 158 N C 0.476 176.036 175.510 0.082 0.000 1.032 158 N CA 0.572 53.668 53.050 0.077 0.000 0.898 158 N CB 0.210 38.723 38.487 0.043 0.000 0.971 158 N HN 0.476 nan 8.380 nan 0.000 0.441 159 R N 0.431 120.985 120.500 0.090 0.000 2.438 159 R HA 0.223 5.204 4.340 1.067 0.000 0.287 159 R C 1.074 177.421 176.300 0.078 0.000 1.077 159 R CA -0.120 56.026 56.100 0.077 0.000 1.034 159 R CB 0.664 31.009 30.300 0.074 0.000 0.993 159 R HN -0.034 nan 8.270 nan 0.000 0.459 160 S N 0.916 116.644 115.700 0.046 0.000 2.419 160 S HA -0.169 4.942 4.470 1.067 0.000 0.233 160 S C 1.855 176.485 174.600 0.049 0.000 1.016 160 S CA 1.454 59.667 58.200 0.022 0.000 0.974 160 S CB -0.047 63.154 63.200 0.001 0.000 0.786 160 S HN 0.699 nan 8.310 nan 0.000 0.492 161 S N 1.277 117.028 115.700 0.084 0.000 2.402 161 S HA -0.144 4.966 4.470 1.067 0.000 0.229 161 S C 1.470 176.194 174.600 0.207 0.000 1.021 161 S CA 1.133 59.431 58.200 0.164 0.000 0.974 161 S CB -0.404 62.896 63.200 0.167 0.000 0.800 161 S HN 0.417 nan 8.310 nan 0.000 0.484 162 D N 1.161 121.661 120.400 0.167 0.000 2.084 162 D HA -0.099 5.182 4.640 1.067 0.000 0.194 162 D C 1.935 178.380 176.300 0.243 0.000 0.990 162 D CA 1.122 55.255 54.000 0.223 0.000 0.826 162 D CB -0.577 40.399 40.800 0.293 0.000 0.971 162 D HN 0.378 nan 8.370 nan 0.000 0.453 163 L N 0.844 122.088 121.223 0.034 0.000 2.017 163 L HA -0.141 4.839 4.340 1.067 0.000 0.208 163 L C 2.284 179.112 176.870 -0.070 0.000 1.073 163 L CA 1.398 56.008 54.840 -0.383 0.000 0.745 163 L CB -0.510 41.211 42.059 -0.563 0.000 0.894 163 L HN -0.130 nan 8.230 nan 0.000 0.432 164 V N 0.047 120.024 119.914 0.105 0.000 2.358 164 V HA -0.223 4.537 4.120 1.067 0.000 0.246 164 V C 2.768 179.201 176.094 0.565 0.000 1.047 164 V CA 1.542 64.022 62.300 0.300 0.000 1.035 164 V CB -1.420 30.538 31.823 0.224 0.000 0.658 164 V HN 0.597 nan 8.190 nan 0.000 0.452 165 A N -0.180 122.991 122.820 0.586 0.000 1.873 165 A HA -0.086 4.875 4.320 1.067 0.000 0.215 165 A C 2.190 180.108 177.584 0.558 0.000 1.186 165 A CA 1.530 53.934 52.037 0.611 0.000 0.616 165 A CB -0.529 18.682 19.000 0.352 0.000 0.823 165 A HN 0.482 nan 8.150 nan 0.000 0.442 166 L N -0.199 121.214 121.223 0.315 0.000 2.201 166 L HA -0.112 4.868 4.340 1.067 0.000 0.212 166 L C 2.526 179.418 176.870 0.037 0.000 1.105 166 L CA 1.100 56.062 54.840 0.202 0.000 0.775 166 L CB -0.272 41.874 42.059 0.145 0.000 0.913 166 L HN 0.281 nan 8.230 nan 0.000 0.440 167 S N 0.065 115.740 115.700 -0.041 0.000 2.474 167 S HA -0.085 5.025 4.470 1.067 0.000 0.235 167 S C 1.948 176.087 174.600 -0.768 0.000 0.997 167 S CA 0.912 58.884 58.200 -0.379 0.000 0.949 167 S CB -0.303 62.814 63.200 -0.137 0.000 0.766 167 S HN 0.617 nan 8.310 nan 0.000 0.517 168 G N 1.092 109.678 108.800 -0.357 0.000 2.625 168 G HA2 0.002 4.602 3.960 1.067 0.000 0.214 168 G HA3 0.002 4.602 3.960 1.067 0.000 0.214 168 G C 1.247 175.803 174.900 -0.574 0.000 1.132 168 G CA 0.578 45.303 45.100 -0.625 0.000 0.782 168 G HN 0.549 nan 8.290 nan 0.000 0.538 169 G N -0.477 108.143 108.800 -0.300 0.000 2.535 169 G HA2 -0.123 4.477 3.960 1.067 0.000 0.218 169 G HA3 -0.123 4.477 3.960 1.067 0.000 0.218 169 G C 1.097 175.930 174.900 -0.111 0.000 1.122 169 G CA 0.250 45.319 45.100 -0.052 0.000 0.769 169 G HN 0.682 nan 8.290 nan 0.000 0.549 170 H N -0.578 118.128 119.070 -0.607 0.000 2.592 170 H HA 0.131 5.325 4.556 1.063 0.000 0.291 170 H C 1.980 177.151 175.328 -0.261 0.000 1.052 170 H CA 0.213 55.890 56.048 -0.618 0.000 1.175 170 H CB 0.512 29.812 29.762 -0.770 0.000 1.378 170 H HN 0.249 nan 8.280 nan 0.000 0.576 171 T N 0.749 115.152 114.554 -0.253 0.000 3.148 171 T HA -0.011 4.979 4.350 1.067 0.000 0.253 171 T C -0.206 174.536 174.700 0.070 0.000 1.134 171 T CA 0.122 62.105 62.100 -0.194 0.000 1.051 171 T CB -0.080 68.437 68.868 -0.586 0.000 0.959 171 T HN 0.336 nan 8.240 nan 0.000 0.525 172 F N -1.633 118.314 119.950 -0.004 0.000 2.745 172 F HA 0.710 5.876 4.527 1.066 0.000 0.316 172 F C -0.033 175.847 175.800 0.134 0.000 1.155 172 F CA -1.759 56.293 58.000 0.086 0.000 0.937 172 F CB 0.805 39.863 39.000 0.097 0.000 1.361 172 F HN 0.136 nan 8.300 nan 0.000 0.472 173 G N 1.436 110.314 108.800 0.129 0.000 2.655 173 G HA2 0.220 4.820 3.960 1.067 0.000 0.680 173 G HA3 0.220 4.820 3.960 1.067 0.000 0.680 173 G C -1.754 173.297 174.900 0.252 0.000 1.302 173 G CA -0.800 44.329 45.100 0.048 0.000 0.872 173 G HN 0.785 nan 8.290 nan 0.000 0.540 174 K N 0.002 120.527 120.400 0.209 0.000 2.281 174 K HA 0.689 5.649 4.320 1.067 0.000 0.242 174 K C -0.262 176.408 176.600 0.116 0.000 0.971 174 K CA -0.999 55.366 56.287 0.129 0.000 0.834 174 K CB 2.108 34.643 32.500 0.058 0.000 1.181 174 K HN 0.793 nan 8.250 nan 0.000 0.435 175 N N 0.638 119.258 118.700 -0.134 0.000 2.310 175 N HA 0.100 5.480 4.740 1.067 0.000 0.292 175 N C -1.371 174.120 175.510 -0.033 0.000 1.049 175 N CA -0.378 52.571 53.050 -0.168 0.000 0.849 175 N CB 1.456 39.470 38.487 -0.789 0.000 1.532 175 N HN 0.300 nan 8.380 nan 0.000 0.479 176 Q N 1.786 121.660 119.800 0.124 0.000 2.352 176 Q HA 0.173 5.154 4.340 1.067 0.000 0.260 176 Q C 0.661 176.618 176.000 -0.071 0.000 0.976 176 Q CA -0.478 55.318 55.803 -0.012 0.000 0.881 176 Q CB 1.010 29.674 28.738 -0.123 0.000 1.235 176 Q HN 0.747 nan 8.270 nan 0.000 0.419 177 c N 1.681 120.228 118.600 -0.087 0.000 2.403 177 c HA -0.206 5.005 4.570 1.067 0.000 0.277 177 c C 2.463 176.501 174.090 -0.087 0.000 1.248 177 c CA 1.283 57.572 56.329 -0.068 0.000 1.762 177 c CB -1.168 41.316 42.510 -0.044 0.000 2.014 177 c HN 0.955 nan 8.230 nan 0.000 0.486 178 R N 0.278 120.650 120.500 -0.214 0.000 2.117 178 R HA -0.182 4.799 4.340 1.067 0.000 0.243 178 R C 1.552 177.737 176.300 -0.191 0.000 1.143 178 R CA 2.108 58.043 56.100 -0.274 0.000 0.968 178 R CB -0.952 29.059 30.300 -0.482 0.000 0.863 178 R HN 0.408 nan 8.270 nan 0.000 0.444 179 F N 1.512 121.504 119.950 0.070 0.000 2.748 179 F HA 0.185 5.276 4.527 0.940 0.000 0.299 179 F C 1.857 177.714 175.800 0.095 0.000 1.154 179 F CA 0.044 58.106 58.000 0.103 0.000 1.446 179 F CB 0.022 39.074 39.000 0.087 0.000 1.112 179 F HN 0.151 nan 8.300 nan 0.000 0.584 180 I N -5.050 115.626 120.570 0.177 0.000 4.338 180 I HA 0.109 4.919 4.170 1.067 0.000 0.329 180 I C 1.546 177.709 176.117 0.077 0.000 1.378 180 I CA 0.025 61.390 61.300 0.108 0.000 1.170 180 I CB -0.055 37.947 38.000 0.003 0.000 1.206 180 I HN -0.201 nan 8.210 nan 0.000 0.432 181 M N 2.647 122.313 119.600 0.110 0.000 2.149 181 M HA -0.171 4.950 4.480 1.067 0.000 0.261 181 M C 1.967 178.381 176.300 0.191 0.000 1.064 181 M CA 2.059 57.459 55.300 0.166 0.000 1.102 181 M CB -1.148 31.548 32.600 0.160 0.000 1.369 181 M HN 0.576 nan 8.290 nan 0.000 0.408 182 D N 0.044 120.560 120.400 0.193 0.000 2.117 182 D HA -0.193 5.087 4.640 1.067 0.000 0.198 182 D C 1.909 178.381 176.300 0.286 0.000 0.982 182 D CA 1.267 55.410 54.000 0.239 0.000 0.828 182 D CB -0.725 40.222 40.800 0.245 0.000 0.967 182 D HN 0.378 nan 8.370 nan 0.000 0.464 183 R N 0.073 120.709 120.500 0.227 0.000 2.120 183 R HA 0.040 5.020 4.340 1.067 0.000 0.234 183 R C 2.625 178.846 176.300 -0.131 0.000 1.123 183 R CA 0.824 56.927 56.100 0.005 0.000 0.975 183 R CB -0.261 29.974 30.300 -0.109 0.000 0.866 183 R HN 0.309 nan 8.270 nan 0.000 0.446 184 L N -1.419 119.673 121.223 -0.218 0.000 2.209 184 L HA -0.046 4.934 4.340 1.067 0.000 0.207 184 L C 1.264 177.696 176.870 -0.731 0.000 1.094 184 L CA 1.124 55.619 54.840 -0.575 0.000 0.790 184 L CB -0.048 41.477 42.059 -0.891 0.000 0.932 184 L HN 0.169 nan 8.230 nan 0.000 0.447 185 Y N -2.450 117.873 120.300 0.039 0.000 2.494 185 Y HA 0.244 5.431 4.550 1.061 0.000 0.271 185 Y C 0.541 176.477 175.900 0.059 0.000 1.113 185 Y CA -0.741 57.381 58.100 0.037 0.000 1.240 185 Y CB 0.507 38.980 38.460 0.021 0.000 1.268 185 Y HN 0.039 nan 8.280 nan 0.000 0.510 186 N N 0.218 119.051 118.700 0.221 0.000 2.827 186 N HA 0.099 5.480 4.740 1.067 0.000 0.240 186 N C -2.032 173.592 175.510 0.191 0.000 1.352 186 N CA -0.300 52.853 53.050 0.172 0.000 0.760 186 N CB -0.039 38.524 38.487 0.127 0.000 1.426 186 N HN 0.011 nan 8.380 nan 0.000 0.561 187 F N 3.121 123.095 119.950 0.040 0.000 2.411 187 F HA 0.398 5.561 4.527 1.059 0.000 0.350 187 F C 1.278 177.099 175.800 0.036 0.000 1.114 187 F CA 0.043 58.066 58.000 0.039 0.000 1.135 187 F CB 1.053 40.073 39.000 0.032 0.000 1.120 187 F HN 0.521 nan 8.300 nan 0.000 0.495 188 S N 5.609 120.980 115.700 -0.547 0.000 3.614 188 S HA -0.298 4.812 4.470 1.067 0.000 0.360 188 S C 0.421 174.932 174.600 -0.148 0.000 1.023 188 S CA 0.939 58.899 58.200 -0.400 0.000 1.114 188 S CB -1.780 61.150 63.200 -0.450 0.000 0.907 188 S HN 1.010 nan 8.310 nan 0.000 0.470 189 N N -1.077 117.571 118.700 -0.087 0.000 2.708 189 N HA -0.210 5.170 4.740 1.067 0.000 0.249 189 N C 0.722 176.231 175.510 -0.002 0.000 1.097 189 N CA 1.591 54.622 53.050 -0.033 0.000 0.710 189 N CB -2.086 36.374 38.487 -0.044 0.000 1.032 189 N HN 0.999 nan 8.380 nan 0.000 0.551 190 T N -4.588 109.982 114.554 0.027 0.000 3.044 190 T HA 0.341 5.331 4.350 1.067 0.000 0.250 190 T C 1.513 176.248 174.700 0.058 0.000 1.081 190 T CA 1.110 63.239 62.100 0.049 0.000 1.040 190 T CB 0.565 69.484 68.868 0.084 0.000 0.962 190 T HN 0.608 nan 8.240 nan 0.000 0.506 191 G N 1.211 110.051 108.800 0.067 0.000 2.168 191 G HA2 -0.208 4.393 3.960 1.067 0.000 0.263 191 G HA3 -0.208 4.393 3.960 1.067 0.000 0.263 191 G C -0.116 174.836 174.900 0.087 0.000 0.977 191 G CA 0.567 45.709 45.100 0.071 0.000 0.659 191 G HN 0.646 nan 8.290 nan 0.000 0.533 192 L N 0.763 122.046 121.223 0.100 0.000 2.333 192 L HA 0.595 5.575 4.340 1.067 0.000 0.263 192 L C -1.917 175.017 176.870 0.105 0.000 1.014 192 L CA -2.681 52.213 54.840 0.090 0.000 0.820 192 L CB 2.417 44.520 42.059 0.073 0.000 1.352 192 L HN -0.130 nan 8.230 nan 0.000 0.421 193 P HA -0.012 nan 4.420 nan 0.000 0.273 193 P C -1.106 176.171 177.300 -0.039 0.000 1.250 193 P CA -0.303 62.787 63.100 -0.018 0.000 0.793 193 P CB 0.624 32.267 31.700 -0.095 0.000 1.011 194 D N 1.766 122.034 120.400 -0.220 0.000 2.412 194 D HA 0.007 5.288 4.640 1.067 0.000 0.257 194 D C -1.049 175.105 176.300 -0.244 0.000 1.217 194 D CA -1.896 51.799 54.000 -0.509 0.000 0.897 194 D CB 0.285 40.472 40.800 -1.020 0.000 1.132 194 D HN 0.186 nan 8.370 nan 0.000 0.493 195 P HA -0.130 nan 4.420 nan 0.000 0.225 195 P C 0.885 178.148 177.300 -0.062 0.000 1.148 195 P CA 0.973 64.037 63.100 -0.059 0.000 0.779 195 P CB -0.094 31.602 31.700 -0.005 0.000 0.780 196 T N -3.506 110.987 114.554 -0.101 0.000 3.129 196 T HA 0.143 5.133 4.350 1.067 0.000 0.251 196 T C 0.579 175.247 174.700 -0.053 0.000 1.117 196 T CA -0.351 61.717 62.100 -0.054 0.000 1.034 196 T CB -0.587 68.257 68.868 -0.041 0.000 0.968 196 T HN -0.084 nan 8.240 nan 0.000 0.526 197 L N 3.034 124.204 121.223 -0.088 0.000 2.264 197 L HA 0.431 5.411 4.340 1.067 0.000 0.289 197 L C -0.029 176.833 176.870 -0.014 0.000 1.044 197 L CA -0.971 53.837 54.840 -0.054 0.000 0.807 197 L CB 0.816 42.805 42.059 -0.117 0.000 1.192 197 L HN 0.160 nan 8.230 nan 0.000 0.425 198 N N 2.490 121.212 118.700 0.036 0.000 2.294 198 N HA -0.138 5.242 4.740 1.067 0.000 0.263 198 N C 0.922 176.456 175.510 0.039 0.000 1.281 198 N CA 0.932 54.005 53.050 0.039 0.000 0.846 198 N CB 1.035 39.550 38.487 0.047 0.000 1.061 198 N HN 0.895 nan 8.380 nan 0.000 0.478 199 T N 0.630 115.192 114.554 0.013 0.000 2.881 199 T HA -0.119 4.871 4.350 1.067 0.000 0.270 199 T C 1.664 176.373 174.700 0.015 0.000 1.068 199 T CA 1.633 63.733 62.100 0.001 0.000 1.131 199 T CB -0.278 68.588 68.868 -0.004 0.000 0.871 199 T HN 0.510 nan 8.240 nan 0.000 0.479 200 T N 0.588 115.164 114.554 0.036 0.000 2.812 200 T HA 0.010 5.001 4.350 1.067 0.000 0.264 200 T C 1.455 176.215 174.700 0.101 0.000 1.042 200 T CA 0.955 63.083 62.100 0.047 0.000 1.140 200 T CB -0.519 68.369 68.868 0.034 0.000 0.870 200 T HN 0.428 nan 8.240 nan 0.000 0.445 201 Y N 1.854 122.124 120.300 -0.051 0.000 2.293 201 Y HA 0.030 5.221 4.550 1.068 0.000 0.291 201 Y C 2.044 177.904 175.900 -0.067 0.000 1.137 201 Y CA 0.023 58.089 58.100 -0.057 0.000 1.202 201 Y CB -0.747 37.673 38.460 -0.066 0.000 0.990 201 Y HN 0.103 nan 8.280 nan 0.000 0.537 202 L N 0.374 121.569 121.223 -0.046 0.000 2.012 202 L HA -0.252 4.728 4.340 1.067 0.000 0.210 202 L C 2.101 178.881 176.870 -0.151 0.000 1.073 202 L CA 1.972 56.714 54.840 -0.162 0.000 0.748 202 L CB -0.930 41.060 42.059 -0.115 0.000 0.891 202 L HN 0.109 nan 8.230 nan 0.000 0.431 203 Q N -0.524 119.235 119.800 -0.068 0.000 2.061 203 Q HA -0.158 4.823 4.340 1.067 0.000 0.204 203 Q C 2.263 178.235 176.000 -0.046 0.000 0.984 203 Q CA 2.424 58.202 55.803 -0.042 0.000 0.846 203 Q CB -1.106 27.628 28.738 -0.006 0.000 0.902 203 Q HN 0.564 nan 8.270 nan 0.000 0.421 204 T N 1.115 115.648 114.554 -0.034 0.000 2.684 204 T HA -0.111 4.879 4.350 1.067 0.000 0.267 204 T C 1.857 176.495 174.700 -0.104 0.000 1.036 204 T CA 1.177 63.261 62.100 -0.026 0.000 1.148 204 T CB -0.337 68.573 68.868 0.070 0.000 0.863 204 T HN 0.174 nan 8.240 nan 0.000 0.436 205 L N 0.223 121.298 121.223 -0.246 0.000 2.131 205 L HA -0.056 4.924 4.340 1.067 0.000 0.210 205 L C 2.859 179.633 176.870 -0.160 0.000 1.092 205 L CA 1.263 55.935 54.840 -0.281 0.000 0.759 205 L CB -0.475 41.304 42.059 -0.467 0.000 0.903 205 L HN 0.160 nan 8.230 nan 0.000 0.435 206 R N -0.167 120.250 120.500 -0.137 0.000 2.115 206 R HA -0.084 4.896 4.340 1.067 0.000 0.230 206 R C 2.330 178.659 176.300 0.049 0.000 1.111 206 R CA 1.094 57.179 56.100 -0.026 0.000 0.976 206 R CB -0.464 29.822 30.300 -0.023 0.000 0.870 206 R HN 0.414 nan 8.270 nan 0.000 0.445 207 G N 0.386 109.188 108.800 0.003 0.000 2.448 207 G HA2 -0.150 4.450 3.960 1.067 0.000 0.218 207 G HA3 -0.150 4.450 3.960 1.067 0.000 0.218 207 G C 1.339 176.243 174.900 0.007 0.000 1.135 207 G CA 0.189 45.297 45.100 0.013 0.000 0.784 207 G HN 0.134 nan 8.290 nan 0.000 0.543 208 L N -0.377 120.839 121.223 -0.013 0.000 2.209 208 L HA 0.168 5.148 4.340 1.067 0.000 0.207 208 L C 0.531 177.398 176.870 -0.006 0.000 1.094 208 L CA 0.192 55.022 54.840 -0.017 0.000 0.790 208 L CB 0.282 42.317 42.059 -0.040 0.000 0.932 208 L HN 0.114 nan 8.230 nan 0.000 0.447 209 c N 1.037 119.644 118.600 0.013 0.000 3.169 209 c HA 0.341 5.552 4.570 1.067 0.000 0.232 209 c C -2.103 172.077 174.090 0.149 0.000 1.316 209 c CA -1.583 54.776 56.329 0.051 0.000 1.545 209 c CB -0.278 42.252 42.510 0.033 0.000 1.785 209 c HN 0.106 nan 8.230 nan 0.000 0.454 210 P HA 0.071 nan 4.420 nan 0.000 0.269 210 P C -0.073 177.187 177.300 -0.067 0.000 1.215 210 P CA 0.105 63.247 63.100 0.070 0.000 0.780 210 P CB 1.126 32.832 31.700 0.010 0.000 0.898 211 L N 2.790 123.793 121.223 -0.366 0.000 2.490 211 L HA -0.042 4.938 4.340 1.067 0.000 0.274 211 L C 1.136 177.870 176.870 -0.227 0.000 1.201 211 L CA 0.718 55.248 54.840 -0.515 0.000 0.869 211 L CB -0.775 40.824 42.059 -0.767 0.000 1.123 211 L HN 0.637 nan 8.230 nan 0.000 0.484 212 N N 0.955 119.559 118.700 -0.159 0.000 2.828 212 N HA -0.173 5.207 4.740 1.067 0.000 0.248 212 N C 0.398 175.869 175.510 -0.066 0.000 1.044 212 N CA 0.300 53.293 53.050 -0.096 0.000 0.851 212 N CB -0.865 37.566 38.487 -0.094 0.000 1.136 212 N HN 0.809 nan 8.380 nan 0.000 0.572 213 G N 0.570 109.334 108.800 -0.059 0.000 2.510 213 G HA2 0.196 4.796 3.960 1.067 0.000 0.280 213 G HA3 0.196 4.796 3.960 1.067 0.000 0.280 213 G C -0.198 174.684 174.900 -0.030 0.000 1.386 213 G CA -0.395 44.683 45.100 -0.036 0.000 1.047 213 G HN 0.296 nan 8.290 nan 0.000 0.527 214 N N 0.074 118.760 118.700 -0.024 0.000 2.406 214 N HA 0.054 5.434 4.740 1.067 0.000 0.265 214 N C 1.388 176.878 175.510 -0.034 0.000 1.203 214 N CA -0.431 52.603 53.050 -0.026 0.000 0.945 214 N CB 0.244 38.719 38.487 -0.020 0.000 1.165 214 N HN 0.322 nan 8.380 nan 0.000 0.485 215 L N 2.328 123.524 121.223 -0.045 0.000 2.362 215 L HA -0.070 4.910 4.340 1.067 0.000 0.219 215 L C 1.761 178.573 176.870 -0.097 0.000 1.134 215 L CA 0.593 55.389 54.840 -0.072 0.000 0.807 215 L CB -0.081 41.927 42.059 -0.084 0.000 0.927 215 L HN 0.531 nan 8.230 nan 0.000 0.447 216 S N -0.167 115.493 115.700 -0.066 0.000 2.593 216 S HA 0.229 5.339 4.470 1.067 0.000 0.217 216 S C 1.045 175.623 174.600 -0.036 0.000 0.966 216 S CA -0.077 58.090 58.200 -0.055 0.000 0.914 216 S CB -0.045 63.138 63.200 -0.029 0.000 0.776 216 S HN 0.358 nan 8.310 nan 0.000 0.523 217 A N 1.693 124.492 122.820 -0.035 0.000 2.498 217 A HA 0.411 5.372 4.320 1.067 0.000 0.239 217 A C -0.010 177.558 177.584 -0.027 0.000 1.068 217 A CA 0.085 52.108 52.037 -0.024 0.000 0.766 217 A CB -0.009 18.977 19.000 -0.023 0.000 1.003 217 A HN 0.465 nan 8.150 nan 0.000 0.497 218 L N 2.632 123.844 121.223 -0.017 0.000 2.309 218 L HA 0.589 5.569 4.340 1.067 0.000 0.282 218 L C -0.453 176.398 176.870 -0.031 0.000 1.036 218 L CA -0.708 54.120 54.840 -0.019 0.000 0.806 218 L CB 1.476 43.535 42.059 0.001 0.000 1.220 218 L HN 0.430 nan 8.230 nan 0.000 0.429 219 V N 0.805 120.682 119.914 -0.063 0.000 2.823 219 V HA 0.306 5.066 4.120 1.067 0.000 0.312 219 V C -0.626 175.415 176.094 -0.089 0.000 1.072 219 V CA -0.961 61.297 62.300 -0.071 0.000 0.937 219 V CB 2.438 34.198 31.823 -0.105 0.000 1.013 219 V HN 0.621 nan 8.190 nan 0.000 0.430 220 D N 1.754 122.141 120.400 -0.020 0.000 2.389 220 D HA 0.170 5.450 4.640 1.067 0.000 0.247 220 D C 0.572 176.891 176.300 0.031 0.000 1.128 220 D CA 0.128 54.151 54.000 0.038 0.000 0.884 220 D CB 1.229 42.080 40.800 0.085 0.000 1.194 220 D HN 0.407 nan 8.370 nan 0.000 0.441 221 F N 0.565 120.558 119.950 0.072 0.000 2.186 221 F HA -0.147 5.012 4.527 1.053 0.000 0.299 221 F C 1.366 177.238 175.800 0.120 0.000 1.090 221 F CA 0.963 59.011 58.000 0.080 0.000 1.307 221 F CB 0.234 39.269 39.000 0.059 0.000 1.019 221 F HN 0.202 nan 8.300 nan 0.000 0.489 222 D N 0.143 120.719 120.400 0.293 0.000 2.453 222 D HA 0.143 5.423 4.640 1.067 0.000 0.238 222 D C 0.949 177.303 176.300 0.091 0.000 1.088 222 D CA -0.237 53.864 54.000 0.168 0.000 0.854 222 D CB 0.838 41.729 40.800 0.152 0.000 1.076 222 D HN 0.236 nan 8.370 nan 0.000 0.533 223 L N 1.936 123.174 121.223 0.025 0.000 2.362 223 L HA 0.116 5.096 4.340 1.067 0.000 0.219 223 L C 1.722 178.575 176.870 -0.028 0.000 1.134 223 L CA 0.416 55.253 54.840 -0.005 0.000 0.807 223 L CB 0.072 42.065 42.059 -0.111 0.000 0.927 223 L HN 0.135 nan 8.230 nan 0.000 0.447 224 R N 0.908 121.383 120.500 -0.043 0.000 2.052 224 R HA 0.045 5.025 4.340 1.067 0.000 0.224 224 R C 0.482 176.782 176.300 0.000 0.000 1.149 224 R CA 1.549 57.626 56.100 -0.038 0.000 0.962 224 R CB -0.164 30.100 30.300 -0.060 0.000 0.856 224 R HN 0.547 nan 8.270 nan 0.000 0.433 225 T N -1.860 112.706 114.554 0.021 0.000 3.226 225 T HA 0.309 5.299 4.350 1.067 0.000 0.378 225 T C -2.487 172.266 174.700 0.090 0.000 1.380 225 T CA -1.855 60.274 62.100 0.048 0.000 1.396 225 T CB 1.643 70.535 68.868 0.041 0.000 1.044 225 T HN -0.160 nan 8.240 nan 0.000 0.586 226 P HA -0.156 nan 4.420 nan 0.000 0.217 226 P C 1.467 178.886 177.300 0.199 0.000 1.148 226 P CA 1.564 64.748 63.100 0.141 0.000 0.834 226 P CB 0.074 31.836 31.700 0.103 0.000 0.783 227 T N -6.094 108.574 114.554 0.190 0.000 3.043 227 T HA 0.295 5.285 4.350 1.067 0.000 0.272 227 T C 0.428 175.317 174.700 0.316 0.000 0.990 227 T CA -0.225 62.028 62.100 0.255 0.000 0.897 227 T CB -0.374 68.590 68.868 0.160 0.000 1.111 227 T HN -0.095 nan 8.240 nan 0.000 0.529 228 I N 1.784 122.485 120.570 0.218 0.000 2.359 228 I HA 0.434 5.245 4.170 1.067 0.000 0.294 228 I C -0.708 175.448 176.117 0.065 0.000 0.987 228 I CA -1.306 60.093 61.300 0.164 0.000 1.225 228 I CB 1.480 39.548 38.000 0.113 0.000 1.366 228 I HN 0.102 nan 8.210 nan 0.000 0.466 229 F N 7.438 127.310 119.950 -0.131 0.000 2.439 229 F HA 0.220 5.387 4.527 1.065 0.000 0.356 229 F C -0.121 175.683 175.800 0.007 0.000 1.161 229 F CA -0.086 57.713 58.000 -0.334 0.000 1.151 229 F CB -0.188 38.477 39.000 -0.558 0.000 1.222 229 F HN 0.554 nan 8.300 nan 0.000 0.558 230 D N 2.478 122.774 120.400 -0.173 0.000 2.752 230 D HA 0.137 5.417 4.640 1.067 0.000 0.313 230 D C -0.198 176.137 176.300 0.058 0.000 1.225 230 D CA -0.755 53.332 54.000 0.145 0.000 0.976 230 D CB 0.144 40.997 40.800 0.088 0.000 1.443 230 D HN 0.245 nan 8.370 nan 0.000 0.515 231 N N -0.332 118.426 118.700 0.097 0.000 2.370 231 N HA -0.060 5.321 4.740 1.067 0.000 0.198 231 N C 0.540 176.035 175.510 -0.025 0.000 1.156 231 N CA -0.053 52.980 53.050 -0.029 0.000 0.839 231 N CB 0.031 38.541 38.487 0.038 0.000 0.989 231 N HN 0.185 nan 8.380 nan 0.000 0.468 232 K N 0.508 120.873 120.400 -0.058 0.000 2.211 232 K HA -0.175 4.785 4.320 1.067 0.000 0.204 232 K C 1.383 177.913 176.600 -0.117 0.000 1.047 232 K CA 0.656 56.901 56.287 -0.071 0.000 0.935 232 K CB -0.795 31.671 32.500 -0.058 0.000 0.728 232 K HN 0.416 nan 8.250 nan 0.000 0.452 233 Y N 0.802 120.906 120.300 -0.326 0.000 2.151 233 Y HA -0.329 4.859 4.550 1.063 0.000 0.284 233 Y C 1.801 177.400 175.900 -0.503 0.000 1.166 233 Y CA 1.702 59.533 58.100 -0.448 0.000 1.163 233 Y CB -0.418 37.638 38.460 -0.674 0.000 0.974 233 Y HN 0.029 nan 8.280 nan 0.000 0.511 234 Y N -1.383 118.774 120.300 -0.238 0.000 2.337 234 Y HA -0.114 5.077 4.550 1.069 0.000 0.293 234 Y C 2.484 178.188 175.900 -0.327 0.000 1.123 234 Y CA 1.184 59.106 58.100 -0.298 0.000 1.201 234 Y CB -0.747 37.626 38.460 -0.146 0.000 1.011 234 Y HN -0.030 nan 8.280 nan 0.000 0.545 235 V N 0.528 120.361 119.914 -0.135 0.000 2.407 235 V HA -0.284 4.477 4.120 1.067 0.000 0.248 235 V C 1.843 177.777 176.094 -0.268 0.000 1.055 235 V CA 1.838 64.032 62.300 -0.176 0.000 1.049 235 V CB -0.544 31.203 31.823 -0.126 0.000 0.662 235 V HN 0.468 nan 8.190 nan 0.000 0.455 236 N N 0.598 119.116 118.700 -0.304 0.000 2.084 236 N HA -0.120 5.260 4.740 1.067 0.000 0.190 236 N C 1.834 177.114 175.510 -0.384 0.000 1.030 236 N CA 1.426 54.275 53.050 -0.336 0.000 0.849 236 N CB -0.539 37.746 38.487 -0.336 0.000 1.012 236 N HN 0.387 nan 8.380 nan 0.000 0.423 237 L N 1.364 122.298 121.223 -0.482 0.000 2.042 237 L HA -0.158 4.822 4.340 1.067 0.000 0.210 237 L C 2.024 178.448 176.870 -0.744 0.000 1.076 237 L CA 1.309 55.853 54.840 -0.494 0.000 0.749 237 L CB -0.561 41.217 42.059 -0.468 0.000 0.893 237 L HN 0.229 nan 8.230 nan 0.000 0.432 238 E N 0.214 119.888 120.200 -0.876 0.000 2.265 238 E HA -0.199 4.792 4.350 1.067 0.000 0.196 238 E C 1.255 177.528 176.600 -0.544 0.000 0.996 238 E CA 0.953 56.684 56.400 -1.115 0.000 0.832 238 E CB -0.001 29.333 29.700 -0.610 0.000 0.756 238 E HN 0.599 nan 8.360 nan 0.000 0.491 239 E N 0.365 120.348 120.200 -0.361 0.000 2.465 239 E HA 0.011 5.001 4.350 1.067 0.000 0.195 239 E C -0.352 176.160 176.600 -0.147 0.000 1.028 239 E CA -0.103 56.176 56.400 -0.202 0.000 0.899 239 E CB 0.571 30.157 29.700 -0.190 0.000 1.032 239 E HN 0.068 nan 8.360 nan 0.000 0.468 240 Q N -0.179 119.530 119.800 -0.152 0.000 2.494 240 Q HA -0.213 4.767 4.340 1.067 0.000 0.272 240 Q C 0.015 175.988 176.000 -0.044 0.000 1.145 240 Q CA 0.946 56.716 55.803 -0.054 0.000 0.943 240 Q CB -2.126 26.613 28.738 0.003 0.000 1.338 240 Q HN 0.373 nan 8.270 nan 0.000 0.492 241 K N -0.204 120.120 120.400 -0.127 0.000 2.514 241 K HA 0.268 5.229 4.320 1.067 0.000 0.207 241 K C 0.874 177.445 176.600 -0.047 0.000 1.035 241 K CA 0.372 56.583 56.287 -0.127 0.000 1.113 241 K CB 0.902 33.132 32.500 -0.450 0.000 0.846 241 K HN 0.264 nan 8.250 nan 0.000 0.491 242 G N 1.081 109.847 108.800 -0.057 0.000 2.398 242 G HA2 0.038 4.638 3.960 1.067 0.000 0.246 242 G HA3 0.038 4.638 3.960 1.067 0.000 0.246 242 G C 0.712 175.684 174.900 0.121 0.000 1.289 242 G CA -0.417 44.659 45.100 -0.040 0.000 0.869 242 G HN 0.120 nan 8.290 nan 0.000 0.543 243 L N 3.225 124.556 121.223 0.179 0.000 2.007 243 L HA 0.203 5.183 4.340 1.067 0.000 0.205 243 L C 1.595 178.500 176.870 0.058 0.000 1.073 243 L CA 1.297 56.205 54.840 0.114 0.000 0.744 243 L CB -0.468 41.592 42.059 0.002 0.000 0.898 243 L HN 0.657 nan 8.230 nan 0.000 0.435 244 I N -3.280 117.376 120.570 0.143 0.000 2.783 244 I HA 0.206 5.016 4.170 1.067 0.000 0.312 244 I C 1.286 177.501 176.117 0.164 0.000 0.988 244 I CA -0.572 60.819 61.300 0.152 0.000 1.182 244 I CB 0.928 39.051 38.000 0.205 0.000 1.368 244 I HN 0.299 nan 8.210 nan 0.000 0.511 245 Q N 2.266 122.172 119.800 0.178 0.000 2.077 245 Q HA -0.217 4.763 4.340 1.067 0.000 0.206 245 Q C 1.978 178.096 176.000 0.197 0.000 0.989 245 Q CA 3.213 59.132 55.803 0.193 0.000 0.853 245 Q CB -0.083 28.853 28.738 0.329 0.000 0.907 245 Q HN 0.955 nan 8.270 nan 0.000 0.418 246 S N 0.117 115.942 115.700 0.208 0.000 2.440 246 S HA -0.169 4.942 4.470 1.067 0.000 0.238 246 S C 1.217 175.939 174.600 0.203 0.000 1.010 246 S CA 1.272 59.590 58.200 0.196 0.000 0.972 246 S CB -0.217 63.083 63.200 0.166 0.000 0.774 246 S HN 0.409 nan 8.310 nan 0.000 0.501 247 D N 1.420 121.965 120.400 0.242 0.000 2.106 247 D HA -0.034 5.246 4.640 1.067 0.000 0.203 247 D C 2.147 178.520 176.300 0.121 0.000 0.977 247 D CA 1.226 55.377 54.000 0.252 0.000 0.844 247 D CB -0.625 40.354 40.800 0.298 0.000 1.002 247 D HN 0.351 nan 8.370 nan 0.000 0.461 248 Q N 0.895 120.752 119.800 0.095 0.000 2.226 248 Q HA -0.122 4.858 4.340 1.067 0.000 0.204 248 Q C 1.659 177.730 176.000 0.118 0.000 0.975 248 Q CA 1.070 56.917 55.803 0.074 0.000 0.866 248 Q CB -0.090 28.676 28.738 0.047 0.000 0.915 248 Q HN 0.201 nan 8.270 nan 0.000 0.440 249 E N -0.211 120.062 120.200 0.123 0.000 2.265 249 E HA -0.147 4.844 4.350 1.067 0.000 0.196 249 E C 1.780 178.444 176.600 0.106 0.000 0.996 249 E CA 0.730 57.201 56.400 0.118 0.000 0.832 249 E CB -0.082 29.701 29.700 0.138 0.000 0.756 249 E HN 0.464 nan 8.360 nan 0.000 0.491 250 L N -0.762 120.537 121.223 0.126 0.000 2.201 250 L HA -0.110 4.870 4.340 1.067 0.000 0.212 250 L C 2.162 179.127 176.870 0.158 0.000 1.105 250 L CA 0.823 55.738 54.840 0.126 0.000 0.775 250 L CB -0.217 41.939 42.059 0.161 0.000 0.913 250 L HN 0.057 nan 8.230 nan 0.000 0.440 251 F N -1.086 118.863 119.950 -0.002 0.000 2.602 251 F HA 0.087 5.253 4.527 1.064 0.000 0.284 251 F C 2.131 177.922 175.800 -0.015 0.000 1.111 251 F CA 0.418 58.407 58.000 -0.018 0.000 1.405 251 F CB 0.409 39.386 39.000 -0.038 0.000 1.121 251 F HN -0.180 nan 8.300 nan 0.000 0.603 252 S N -0.981 114.749 115.700 0.050 0.000 2.523 252 S HA 0.110 5.220 4.470 1.067 0.000 0.217 252 S C 0.690 175.276 174.600 -0.023 0.000 0.996 252 S CA 0.060 58.244 58.200 -0.027 0.000 0.921 252 S CB -0.075 63.166 63.200 0.069 0.000 0.829 252 S HN 0.219 nan 8.310 nan 0.000 0.495 253 S N 2.521 118.223 115.700 0.004 0.000 2.572 253 S HA 0.155 5.266 4.470 1.067 0.000 0.279 253 S C -1.904 172.687 174.600 -0.014 0.000 1.341 253 S CA -1.117 57.094 58.200 0.018 0.000 1.043 253 S CB 0.721 63.945 63.200 0.040 0.000 0.887 253 S HN -0.018 nan 8.310 nan 0.000 0.516 254 P HA -0.015 nan 4.420 nan 0.000 0.225 254 P C 0.677 177.966 177.300 -0.018 0.000 1.148 254 P CA 0.770 63.862 63.100 -0.013 0.000 0.779 254 P CB -0.010 31.692 31.700 0.003 0.000 0.780 255 N N -0.570 118.126 118.700 -0.008 0.000 2.235 255 N HA 0.090 5.470 4.740 1.067 0.000 0.209 255 N C 0.695 176.194 175.510 -0.019 0.000 1.122 255 N CA -0.072 52.973 53.050 -0.009 0.000 0.845 255 N CB 0.151 38.641 38.487 0.006 0.000 1.004 255 N HN -0.067 nan 8.380 nan 0.000 0.499 256 A N -0.097 122.701 122.820 -0.036 0.000 2.327 256 A HA 0.114 5.074 4.320 1.067 0.000 0.228 256 A C 1.626 179.166 177.584 -0.072 0.000 1.275 256 A CA 0.057 52.064 52.037 -0.050 0.000 0.875 256 A CB -0.397 18.563 19.000 -0.068 0.000 0.925 256 A HN 0.198 nan 8.150 nan 0.000 0.493 257 T N 1.291 115.808 114.554 -0.062 0.000 2.759 257 T HA -0.164 4.826 4.350 1.067 0.000 0.269 257 T C 1.650 176.314 174.700 -0.058 0.000 1.042 257 T CA 1.847 63.908 62.100 -0.065 0.000 1.140 257 T CB -0.255 68.584 68.868 -0.048 0.000 0.864 257 T HN 0.876 nan 8.240 nan 0.000 0.455 258 D N 0.904 121.276 120.400 -0.046 0.000 2.305 258 D HA -0.047 5.234 4.640 1.067 0.000 0.206 258 D C 2.070 178.338 176.300 -0.052 0.000 0.974 258 D CA 1.280 55.254 54.000 -0.043 0.000 0.871 258 D CB -0.799 39.984 40.800 -0.028 0.000 0.947 258 D HN 0.530 nan 8.370 nan 0.000 0.516 259 T N -1.378 113.148 114.554 -0.046 0.000 3.035 259 T HA 0.156 5.147 4.350 1.067 0.000 0.259 259 T C 2.321 176.997 174.700 -0.040 0.000 1.078 259 T CA -0.037 62.039 62.100 -0.040 0.000 1.132 259 T CB -0.480 68.386 68.868 -0.004 0.000 0.900 259 T HN 0.078 nan 8.240 nan 0.000 0.480 260 I N 2.679 123.218 120.570 -0.053 0.000 2.163 260 I HA -0.083 4.728 4.170 1.067 0.000 0.243 260 I C -0.241 175.861 176.117 -0.024 0.000 1.085 260 I CA 1.349 62.625 61.300 -0.040 0.000 1.347 260 I CB -0.956 36.931 38.000 -0.189 0.000 1.044 260 I HN 0.244 nan 8.210 nan 0.000 0.408 261 P HA -0.145 nan 4.420 nan 0.000 0.220 261 P C 1.897 179.082 177.300 -0.191 0.000 1.148 261 P CA 1.499 64.542 63.100 -0.095 0.000 0.803 261 P CB 0.020 31.669 31.700 -0.085 0.000 0.782 262 L N -0.855 120.207 121.223 -0.269 0.000 2.072 262 L HA -0.092 4.888 4.340 1.067 0.000 0.205 262 L C 2.778 179.181 176.870 -0.777 0.000 1.079 262 L CA 1.021 55.498 54.840 -0.604 0.000 0.752 262 L CB -1.060 40.693 42.059 -0.511 0.000 0.906 262 L HN -0.188 nan 8.230 nan 0.000 0.436 263 V N 0.054 119.781 119.914 -0.312 0.000 2.287 263 V HA -0.304 4.456 4.120 1.067 0.000 0.248 263 V C 2.642 178.664 176.094 -0.121 0.000 1.053 263 V CA 1.844 64.085 62.300 -0.097 0.000 1.027 263 V CB -0.621 31.321 31.823 0.199 0.000 0.646 263 V HN 0.413 nan 8.190 nan 0.000 0.447 264 R N 0.686 121.150 120.500 -0.060 0.000 2.081 264 R HA -0.148 4.832 4.340 1.067 0.000 0.235 264 R C 2.635 178.886 176.300 -0.082 0.000 1.131 264 R CA 1.741 57.822 56.100 -0.033 0.000 0.960 264 R CB -0.636 29.676 30.300 0.020 0.000 0.856 264 R HN 0.706 nan 8.270 nan 0.000 0.436 265 S N 0.514 116.117 115.700 -0.162 0.000 2.382 265 S HA -0.122 4.988 4.470 1.067 0.000 0.228 265 S C 1.780 176.410 174.600 0.050 0.000 1.027 265 S CA 1.006 59.149 58.200 -0.095 0.000 0.991 265 S CB -0.350 62.757 63.200 -0.155 0.000 0.823 265 S HN 0.146 nan 8.310 nan 0.000 0.469 266 F N 2.296 122.104 119.950 -0.237 0.000 2.367 266 F HA 0.428 5.594 4.527 1.065 0.000 0.298 266 F C 2.778 178.401 175.800 -0.294 0.000 1.094 266 F CA -0.442 57.329 58.000 -0.381 0.000 1.409 266 F CB -1.389 36.972 39.000 -1.065 0.000 1.064 266 F HN 0.366 nan 8.300 nan 0.000 0.528 267 A N 0.130 122.938 122.820 -0.020 0.000 2.016 267 A HA -0.127 4.833 4.320 1.067 0.000 0.217 267 A C 1.987 179.568 177.584 -0.005 0.000 1.162 267 A CA 1.358 53.404 52.037 0.014 0.000 0.662 267 A CB -0.909 18.089 19.000 -0.003 0.000 0.812 267 A HN 0.430 nan 8.150 nan 0.000 0.450 268 N N -0.985 117.714 118.700 -0.002 0.000 2.300 268 N HA 0.003 5.384 4.740 1.067 0.000 0.179 268 N C 0.226 175.734 175.510 -0.003 0.000 1.016 268 N CA 0.758 53.805 53.050 -0.006 0.000 0.876 268 N CB 0.136 38.621 38.487 -0.005 0.000 0.979 268 N HN 0.302 nan 8.380 nan 0.000 0.432 269 S N -0.811 114.900 115.700 0.017 0.000 2.672 269 S HA 0.224 5.334 4.470 1.067 0.000 0.291 269 S C 0.581 175.170 174.600 -0.019 0.000 1.145 269 S CA -0.725 57.473 58.200 -0.002 0.000 1.013 269 S CB 1.496 64.704 63.200 0.014 0.000 1.017 269 S HN -0.032 nan 8.310 nan 0.000 0.487 270 T N 3.837 118.324 114.554 -0.113 0.000 2.746 270 T HA -0.150 4.840 4.350 1.067 0.000 0.267 270 T C 1.807 176.296 174.700 -0.351 0.000 1.039 270 T CA 1.773 63.700 62.100 -0.288 0.000 1.142 270 T CB -0.282 68.312 68.868 -0.457 0.000 0.866 270 T HN 0.771 nan 8.240 nan 0.000 0.444 271 Q N 0.311 119.988 119.800 -0.206 0.000 2.061 271 Q HA -0.157 4.823 4.340 1.067 0.000 0.204 271 Q C 2.250 178.231 176.000 -0.032 0.000 0.984 271 Q CA 1.776 57.515 55.803 -0.107 0.000 0.846 271 Q CB -0.271 28.435 28.738 -0.052 0.000 0.902 271 Q HN 0.436 nan 8.270 nan 0.000 0.421 272 T N 0.904 115.464 114.554 0.009 0.000 2.720 272 T HA -0.165 4.825 4.350 1.067 0.000 0.268 272 T C 1.290 175.991 174.700 0.000 0.000 1.037 272 T CA 1.374 63.519 62.100 0.075 0.000 1.144 272 T CB -0.462 68.509 68.868 0.171 0.000 0.864 272 T HN 0.370 nan 8.240 nan 0.000 0.444 273 F N 1.682 121.491 119.950 -0.235 0.000 2.075 273 F HA -0.008 5.158 4.527 1.066 0.000 0.297 273 F C 1.780 177.491 175.800 -0.149 0.000 1.113 273 F CA 0.690 58.355 58.000 -0.558 0.000 1.218 273 F CB -0.851 37.952 39.000 -0.328 0.000 0.984 273 F HN 0.052 nan 8.300 nan 0.000 0.472 274 F N 1.424 121.051 119.950 -0.538 0.000 2.126 274 F HA -0.233 4.934 4.527 1.067 0.000 0.299 274 F C 2.397 177.968 175.800 -0.381 0.000 1.096 274 F CA 1.411 59.096 58.000 -0.526 0.000 1.255 274 F CB -1.675 37.172 39.000 -0.256 0.000 0.997 274 F HN 0.086 nan 8.300 nan 0.000 0.479 275 N N 0.234 118.892 118.700 -0.069 0.000 2.084 275 N HA -0.135 5.245 4.740 1.067 0.000 0.190 275 N C 2.067 177.475 175.510 -0.170 0.000 1.030 275 N CA 1.537 54.521 53.050 -0.110 0.000 0.849 275 N CB -0.764 37.695 38.487 -0.046 0.000 1.012 275 N HN 0.239 nan 8.380 nan 0.000 0.423 276 A N 0.171 122.882 122.820 -0.181 0.000 1.930 276 A HA -0.097 4.864 4.320 1.067 0.000 0.217 276 A C 2.101 179.573 177.584 -0.187 0.000 1.175 276 A CA 0.797 52.744 52.037 -0.150 0.000 0.627 276 A CB -0.824 18.058 19.000 -0.197 0.000 0.815 276 A HN 0.281 nan 8.150 nan 0.000 0.443 277 F N 0.518 120.193 119.950 -0.458 0.000 2.146 277 F HA -0.119 5.046 4.527 1.064 0.000 0.298 277 F C 2.243 177.745 175.800 -0.496 0.000 1.096 277 F CA 1.806 59.544 58.000 -0.436 0.000 1.275 277 F CB -0.206 38.392 39.000 -0.671 0.000 1.008 277 F HN 0.028 nan 8.300 nan 0.000 0.480 278 V N 0.267 119.802 119.914 -0.631 0.000 2.343 278 V HA -0.296 4.464 4.120 1.067 0.000 0.247 278 V C 2.358 178.061 176.094 -0.652 0.000 1.051 278 V CA 2.229 63.907 62.300 -1.038 0.000 1.036 278 V CB -0.717 30.473 31.823 -1.056 0.000 0.654 278 V HN 0.399 nan 8.190 nan 0.000 0.451 279 E N 0.224 120.188 120.200 -0.392 0.000 2.051 279 E HA -0.230 4.761 4.350 1.067 0.000 0.192 279 E C 2.229 178.717 176.600 -0.187 0.000 0.991 279 E CA 1.469 57.733 56.400 -0.225 0.000 0.799 279 E CB -0.247 29.377 29.700 -0.127 0.000 0.748 279 E HN 0.564 nan 8.360 nan 0.000 0.449 280 A N 0.693 123.389 122.820 -0.206 0.000 1.930 280 A HA -0.145 4.816 4.320 1.067 0.000 0.217 280 A C 2.167 179.635 177.584 -0.193 0.000 1.175 280 A CA 1.242 53.196 52.037 -0.138 0.000 0.627 280 A CB -0.347 18.605 19.000 -0.081 0.000 0.815 280 A HN 0.272 nan 8.150 nan 0.000 0.443 281 M N 0.011 119.375 119.600 -0.394 0.000 2.117 281 M HA -0.141 4.980 4.480 1.067 0.000 0.262 281 M C 1.325 177.605 176.300 -0.033 0.000 1.065 281 M CA 1.542 56.673 55.300 -0.280 0.000 1.114 281 M CB -1.307 31.039 32.600 -0.423 0.000 1.361 281 M HN 0.336 nan 8.290 nan 0.000 0.408 282 D N -0.491 119.875 120.400 -0.056 0.000 2.178 282 D HA -0.082 5.199 4.640 1.067 0.000 0.202 282 D C 2.168 178.481 176.300 0.022 0.000 0.974 282 D CA 0.890 54.917 54.000 0.045 0.000 0.841 282 D CB -0.161 40.655 40.800 0.027 0.000 0.953 282 D HN 0.327 nan 8.370 nan 0.000 0.478 283 R N -0.080 120.411 120.500 -0.016 0.000 2.075 283 R HA 0.017 4.997 4.340 1.067 0.000 0.232 283 R C 2.330 178.631 176.300 0.001 0.000 1.126 283 R CA 0.812 56.909 56.100 -0.006 0.000 0.963 283 R CB -0.223 30.075 30.300 -0.004 0.000 0.858 283 R HN 0.186 nan 8.270 nan 0.000 0.435 284 M N -0.083 119.524 119.600 0.012 0.000 2.175 284 M HA -0.054 5.066 4.480 1.067 0.000 0.264 284 M C 1.797 178.109 176.300 0.019 0.000 1.063 284 M CA 1.998 57.310 55.300 0.020 0.000 1.119 284 M CB -0.108 32.531 32.600 0.065 0.000 1.377 284 M HN 0.239 nan 8.290 nan 0.000 0.415 285 G N -0.079 108.770 108.800 0.082 0.000 2.679 285 G HA2 -0.200 4.400 3.960 1.067 0.000 0.212 285 G HA3 -0.200 4.400 3.960 1.067 0.000 0.212 285 G C 1.039 175.978 174.900 0.064 0.000 1.137 285 G CA 0.614 45.798 45.100 0.139 0.000 0.787 285 G HN 0.688 nan 8.290 nan 0.000 0.534 286 N N -0.215 118.498 118.700 0.022 0.000 2.230 286 N HA 0.168 5.548 4.740 1.067 0.000 0.202 286 N C 0.088 175.579 175.510 -0.033 0.000 1.119 286 N CA -0.385 52.662 53.050 -0.005 0.000 0.851 286 N CB 0.110 38.594 38.487 -0.005 0.000 0.990 286 N HN 0.139 nan 8.380 nan 0.000 0.497 287 I N 2.327 122.868 120.570 -0.050 0.000 2.505 287 I HA -0.073 4.737 4.170 1.067 0.000 0.287 287 I C 0.619 176.684 176.117 -0.086 0.000 1.104 287 I CA 0.045 61.291 61.300 -0.090 0.000 1.387 287 I CB 0.559 38.475 38.000 -0.140 0.000 1.404 287 I HN 0.237 nan 8.210 nan 0.000 0.528 288 T N 4.562 119.063 114.554 -0.088 0.000 3.213 288 T HA -0.126 4.864 4.350 1.067 0.000 0.427 288 T C -1.977 172.681 174.700 -0.070 0.000 0.772 288 T CA -0.690 61.360 62.100 -0.084 0.000 2.150 288 T CB -1.825 66.977 68.868 -0.111 0.000 1.655 288 T HN 0.473 nan 8.240 nan 0.000 0.584 289 P HA 0.500 nan 4.420 nan 0.000 0.277 289 P C 0.251 177.525 177.300 -0.043 0.000 1.240 289 P CA -0.917 62.155 63.100 -0.045 0.000 0.798 289 P CB 1.019 32.691 31.700 -0.047 0.000 0.979 290 L N 1.998 123.201 121.223 -0.034 0.000 2.312 290 L HA 0.448 5.429 4.340 1.067 0.000 0.281 290 L C 1.181 178.026 176.870 -0.042 0.000 1.070 290 L CA -0.001 54.824 54.840 -0.026 0.000 0.805 290 L CB 1.250 43.305 42.059 -0.006 0.000 1.174 290 L HN 0.572 nan 8.230 nan 0.000 0.434 291 T N -1.122 113.409 114.554 -0.038 0.000 2.804 291 T HA 0.757 5.747 4.350 1.067 0.000 0.290 291 T C 0.499 175.190 174.700 -0.016 0.000 1.099 291 T CA -0.065 62.003 62.100 -0.053 0.000 1.011 291 T CB 1.711 70.541 68.868 -0.063 0.000 1.291 291 T HN 0.861 nan 8.240 nan 0.000 0.523 292 G N 1.280 110.081 108.800 0.002 0.000 2.620 292 G HA2 -0.359 4.241 3.960 1.067 0.000 0.315 292 G HA3 -0.359 4.241 3.960 1.067 0.000 0.315 292 G C 1.001 175.927 174.900 0.044 0.000 1.179 292 G CA 1.997 47.119 45.100 0.036 0.000 0.971 292 G HN 2.087 nan 8.290 nan 0.000 0.544 293 T N -0.909 113.664 114.554 0.032 0.000 3.054 293 T HA 0.467 5.458 4.350 1.067 0.000 0.255 293 T C 0.832 175.548 174.700 0.026 0.000 1.035 293 T CA 0.990 63.110 62.100 0.034 0.000 0.941 293 T CB 0.269 69.155 68.868 0.029 0.000 1.026 293 T HN 0.743 nan 8.240 nan 0.000 0.533 294 Q N 1.528 121.340 119.800 0.019 0.000 2.332 294 Q HA 0.496 5.476 4.340 1.067 0.000 0.263 294 Q C 1.114 177.125 176.000 0.019 0.000 0.979 294 Q CA 0.379 56.192 55.803 0.016 0.000 0.885 294 Q CB 0.687 29.429 28.738 0.007 0.000 1.218 294 Q HN 0.585 nan 8.270 nan 0.000 0.405 295 G N 1.768 110.582 108.800 0.023 0.000 2.645 295 G HA2 -0.285 4.316 3.960 1.067 0.000 0.246 295 G HA3 -0.285 4.316 3.960 1.067 0.000 0.246 295 G C -0.697 174.222 174.900 0.033 0.000 1.322 295 G CA -0.158 44.959 45.100 0.027 0.000 0.898 295 G HN 0.647 nan 8.290 nan 0.000 0.573 296 Q N -1.504 118.318 119.800 0.037 0.000 2.882 296 Q HA 0.729 5.709 4.340 1.067 0.000 0.315 296 Q C -0.710 175.322 176.000 0.053 0.000 1.004 296 Q CA -1.160 54.669 55.803 0.044 0.000 0.777 296 Q CB 1.800 30.562 28.738 0.040 0.000 1.506 296 Q HN 0.451 nan 8.270 nan 0.000 0.489 297 I N 1.899 122.505 120.570 0.060 0.000 2.347 297 I HA 0.286 5.096 4.170 1.067 0.000 0.283 297 I C -0.126 176.022 176.117 0.052 0.000 1.058 297 I CA -0.298 61.044 61.300 0.070 0.000 1.202 297 I CB 0.546 38.600 38.000 0.090 0.000 1.386 297 I HN 0.540 nan 8.210 nan 0.000 0.475 298 R N 4.773 125.301 120.500 0.047 0.000 2.522 298 R HA 0.129 5.109 4.340 1.067 0.000 0.284 298 R C 0.818 177.138 176.300 0.033 0.000 1.032 298 R CA 0.039 56.163 56.100 0.039 0.000 1.049 298 R CB 0.816 31.140 30.300 0.041 0.000 0.956 298 R HN 0.584 nan 8.270 nan 0.000 0.422 299 L N 2.272 123.511 121.223 0.028 0.000 2.202 299 L HA 0.038 5.019 4.340 1.067 0.000 0.205 299 L C 0.809 177.690 176.870 0.018 0.000 1.083 299 L CA 0.468 55.320 54.840 0.020 0.000 0.790 299 L CB -0.196 41.874 42.059 0.018 0.000 0.942 299 L HN 0.563 nan 8.230 nan 0.000 0.452 300 N N -0.694 118.019 118.700 0.022 0.000 2.483 300 N HA 0.121 5.501 4.740 1.067 0.000 0.267 300 N C 0.458 175.986 175.510 0.030 0.000 0.998 300 N CA -0.428 52.635 53.050 0.022 0.000 0.918 300 N CB 1.409 39.906 38.487 0.017 0.000 1.215 300 N HN -0.020 nan 8.380 nan 0.000 0.500 301 c N 2.445 121.067 118.600 0.037 0.000 2.409 301 c HA -0.025 5.185 4.570 1.067 0.000 0.288 301 c C 2.125 176.243 174.090 0.047 0.000 1.395 301 c CA 0.520 56.878 56.329 0.049 0.000 1.792 301 c CB -0.918 41.631 42.510 0.064 0.000 1.847 301 c HN 0.688 nan 8.230 nan 0.000 0.534 302 R N 0.232 120.752 120.500 0.033 0.000 2.240 302 R HA 0.110 5.090 4.340 1.067 0.000 0.203 302 R C 0.489 176.805 176.300 0.028 0.000 1.011 302 R CA 0.637 56.747 56.100 0.017 0.000 1.007 302 R CB 0.106 30.404 30.300 -0.003 0.000 0.911 302 R HN 0.565 nan 8.270 nan 0.000 0.468 303 V N -3.359 116.575 119.914 0.035 0.000 3.049 303 V HA 0.454 5.214 4.120 1.067 0.000 0.309 303 V C -0.047 176.079 176.094 0.054 0.000 1.148 303 V CA -1.287 61.039 62.300 0.044 0.000 0.990 303 V CB 2.147 33.979 31.823 0.015 0.000 1.039 303 V HN -0.298 nan 8.190 nan 0.000 0.430 304 V N 3.162 123.121 119.914 0.075 0.000 2.715 304 V HA 0.237 4.998 4.120 1.067 0.000 0.299 304 V C 0.678 176.798 176.094 0.043 0.000 1.054 304 V CA -0.267 62.072 62.300 0.066 0.000 1.077 304 V CB 0.575 32.453 31.823 0.091 0.000 0.972 304 V HN 1.001 nan 8.190 nan 0.000 0.484 305 N N 2.421 121.143 118.700 0.036 0.000 2.441 305 N HA 0.198 5.579 4.740 1.067 0.000 0.251 305 N C 0.093 175.617 175.510 0.024 0.000 1.242 305 N CA 0.080 53.146 53.050 0.027 0.000 0.898 305 N CB 0.863 39.367 38.487 0.027 0.000 1.100 305 N HN 0.941 nan 8.380 nan 0.000 0.443 306 S N 0.000 115.710 115.700 0.017 0.000 2.498 306 S HA 0.000 5.110 4.470 1.067 0.000 0.327 306 S CA 0.000 58.207 58.200 0.012 0.000 1.107 306 S CB 0.000 63.203 63.200 0.006 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517