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 2iw8_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEHVDQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.621 174.600 0.035 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.224 63.200 0.040 0.000 0.593 1 M N 2.565 122.160 119.600 -0.009 0.000 2.495 1 M HA 0.320 4.800 4.480 0.000 0.000 0.237 1 M C 1.865 178.177 176.300 0.020 0.000 1.131 1 M CA 0.681 55.974 55.300 -0.011 0.000 1.032 1 M CB -0.852 31.597 32.600 -0.251 0.000 1.513 1 M HN 0.695 nan 8.290 nan 0.000 0.488 2 E N 1.140 121.332 120.200 -0.013 0.000 2.219 2 E HA -0.236 4.114 4.350 0.000 0.000 0.198 2 E C 0.843 177.401 176.600 -0.070 0.000 0.998 2 E CA 1.294 57.673 56.400 -0.035 0.000 0.818 2 E CB 0.028 29.707 29.700 -0.035 0.000 0.741 2 E HN 0.404 nan 8.360 nan 0.000 0.477 3 N N -0.404 118.219 118.700 -0.128 0.000 2.467 3 N HA 0.030 4.770 4.740 0.000 0.000 0.184 3 N C -0.691 174.567 175.510 -0.420 0.000 1.106 3 N CA 0.390 53.266 53.050 -0.290 0.000 0.892 3 N CB 0.082 38.325 38.487 -0.406 0.000 0.969 3 N HN 0.067 nan 8.380 nan 0.000 0.454 4 F N 0.675 120.569 119.950 -0.093 0.000 2.427 4 F HA 0.320 4.847 4.527 0.000 0.000 0.346 4 F C 0.596 176.339 175.800 -0.095 0.000 1.120 4 F CA -1.016 56.927 58.000 -0.095 0.000 1.033 4 F CB 1.455 40.380 39.000 -0.125 0.000 1.126 4 F HN -0.239 nan 8.300 nan 0.000 0.462 5 Q N 3.979 123.836 119.800 0.096 0.000 2.372 5 Q HA 0.308 4.648 4.340 0.000 0.000 0.259 5 Q C -0.909 175.110 176.000 0.032 0.000 0.993 5 Q CA -0.604 55.218 55.803 0.031 0.000 0.854 5 Q CB 0.903 29.642 28.738 0.002 0.000 1.231 5 Q HN 0.480 nan 8.270 nan 0.000 0.462 6 K N 2.436 122.832 120.400 -0.008 0.000 2.401 6 K HA 0.092 4.412 4.320 0.000 0.000 0.278 6 K C 0.003 176.606 176.600 0.005 0.000 1.018 6 K CA -0.109 56.166 56.287 -0.021 0.000 0.981 6 K CB 1.003 33.432 32.500 -0.119 0.000 0.933 6 K HN 0.533 nan 8.250 nan 0.000 0.477 7 V N 2.245 122.177 119.914 0.030 0.000 2.806 7 V HA -0.001 4.119 4.120 0.000 0.000 0.239 7 V C -0.075 176.050 176.094 0.052 0.000 1.113 7 V CA 0.874 63.189 62.300 0.026 0.000 1.137 7 V CB 0.091 31.917 31.823 0.004 0.000 0.865 7 V HN 0.983 nan 8.190 nan 0.000 0.482 8 E N -0.698 119.559 120.200 0.096 0.000 2.389 8 E HA 0.270 4.620 4.350 0.000 0.000 0.281 8 E C -1.113 175.609 176.600 0.205 0.000 1.072 8 E CA -0.844 55.632 56.400 0.126 0.000 0.845 8 E CB 1.405 31.150 29.700 0.075 0.000 1.239 8 E HN -0.005 nan 8.360 nan 0.000 0.434 9 K N 2.416 122.930 120.400 0.191 0.000 2.322 9 K HA 0.223 4.543 4.320 0.000 0.000 0.283 9 K C 0.226 176.809 176.600 -0.029 0.000 1.042 9 K CA -0.145 56.167 56.287 0.043 0.000 0.958 9 K CB 0.605 33.093 32.500 -0.020 0.000 0.984 9 K HN 0.629 nan 8.250 nan 0.000 0.473 10 I N 2.072 122.586 120.570 -0.093 0.000 2.429 10 I HA 0.112 4.282 4.170 0.000 0.000 0.247 10 I C 1.202 177.262 176.117 -0.094 0.000 1.099 10 I CA 0.602 61.870 61.300 -0.054 0.000 1.422 10 I CB 0.182 38.170 38.000 -0.020 0.000 1.112 10 I HN 0.853 nan 8.210 nan 0.000 0.430 11 G N 0.432 109.133 108.800 -0.164 0.000 2.315 11 G HA2 0.236 4.196 3.960 0.000 0.000 0.294 11 G HA3 0.236 4.196 3.960 0.000 0.000 0.294 11 G C -1.726 173.063 174.900 -0.185 0.000 1.300 11 G CA -0.745 44.266 45.100 -0.148 0.000 0.843 11 G HN 0.082 nan 8.290 nan 0.000 0.527 12 E N -0.189 119.926 120.200 -0.142 0.000 2.191 12 E HA 0.540 4.890 4.350 0.000 0.000 0.263 12 E C 0.571 177.102 176.600 -0.114 0.000 0.881 12 E CA -0.515 55.802 56.400 -0.138 0.000 0.757 12 E CB 2.142 31.780 29.700 -0.104 0.000 1.147 12 E HN 0.705 nan 8.360 nan 0.000 0.414 13 G N 0.695 109.416 108.800 -0.131 0.000 2.783 13 G HA2 -0.032 3.928 3.960 0.000 0.000 0.182 13 G HA3 -0.032 3.928 3.960 0.000 0.000 0.182 13 G C 1.066 175.936 174.900 -0.049 0.000 1.516 13 G CA 0.415 45.453 45.100 -0.103 0.000 1.079 13 G HN 0.520 nan 8.290 nan 0.000 0.573 14 T N -2.079 112.477 114.554 0.003 0.000 2.995 14 T HA 0.106 4.456 4.350 0.000 0.000 0.269 14 T C 0.424 175.236 174.700 0.185 0.000 1.091 14 T CA 1.551 63.701 62.100 0.084 0.000 1.128 14 T CB -0.430 68.495 68.868 0.096 0.000 0.891 14 T HN 0.823 nan 8.240 nan 0.000 0.492 15 Y N -2.024 118.256 120.300 -0.034 0.000 2.609 15 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 15 Y C 0.235 176.118 175.900 -0.030 0.000 1.129 15 Y CA -1.386 56.698 58.100 -0.027 0.000 1.040 15 Y CB 0.945 39.394 38.460 -0.019 0.000 1.310 15 Y HN 0.397 nan 8.280 nan 0.000 0.460 16 G N 0.290 109.032 108.800 -0.098 0.000 2.697 16 G HA2 0.104 4.064 3.960 0.000 0.000 0.240 16 G HA3 0.104 4.064 3.960 0.000 0.000 0.240 16 G C -1.685 173.113 174.900 -0.170 0.000 1.346 16 G CA -0.279 44.713 45.100 -0.179 0.000 0.887 16 G HN 1.428 nan 8.290 nan 0.000 0.569 17 V N -0.824 118.987 119.914 -0.171 0.000 2.760 17 V HA 0.626 4.746 4.120 0.000 0.000 0.309 17 V C 0.235 176.149 176.094 -0.300 0.000 1.077 17 V CA -0.749 61.396 62.300 -0.259 0.000 0.910 17 V CB 1.864 33.511 31.823 -0.293 0.000 1.008 17 V HN 1.040 nan 8.190 nan 0.000 0.424 18 V N 4.398 124.094 119.914 -0.362 0.000 2.398 18 V HA 0.543 4.663 4.120 0.000 0.000 0.286 18 V C -0.987 174.892 176.094 -0.358 0.000 1.026 18 V CA -0.565 61.596 62.300 -0.231 0.000 0.868 18 V CB 1.293 33.024 31.823 -0.154 0.000 0.982 18 V HN 0.760 nan 8.190 nan 0.000 0.443 19 Y N 2.304 122.624 120.300 0.034 0.000 2.509 19 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 19 Y C 0.292 176.220 175.900 0.046 0.000 1.038 19 Y CA -0.965 57.157 58.100 0.037 0.000 1.089 19 Y CB 1.598 40.080 38.460 0.037 0.000 1.241 19 Y HN 0.447 nan 8.280 nan 0.000 0.468 20 K N 1.783 122.301 120.400 0.196 0.000 2.258 20 K HA 0.780 5.100 4.320 0.000 0.000 0.284 20 K C -1.111 175.529 176.600 0.067 0.000 1.051 20 K CA -0.194 56.140 56.287 0.078 0.000 0.923 20 K CB 0.468 32.958 32.500 -0.016 0.000 1.046 20 K HN 0.837 nan 8.250 nan 0.000 0.474 21 A N 4.082 126.927 122.820 0.042 0.000 2.566 21 A HA 0.644 4.964 4.320 0.000 0.000 0.292 21 A C -1.452 176.188 177.584 0.093 0.000 1.112 21 A CA -1.112 50.968 52.037 0.071 0.000 0.707 21 A CB 1.254 20.306 19.000 0.088 0.000 1.302 21 A HN 0.907 nan 8.150 nan 0.000 0.409 22 R N 1.320 121.889 120.500 0.115 0.000 2.621 22 R HA 0.468 4.808 4.340 0.000 0.000 0.292 22 R C -0.955 175.393 176.300 0.080 0.000 0.969 22 R CA -0.837 55.318 56.100 0.092 0.000 0.887 22 R CB 1.267 31.576 30.300 0.015 0.000 1.180 22 R HN 0.589 nan 8.270 nan 0.000 0.450 23 N N 2.752 121.457 118.700 0.009 0.000 2.434 23 N HA -0.034 4.706 4.740 0.000 0.000 0.268 23 N C 0.119 175.522 175.510 -0.177 0.000 1.256 23 N CA 0.262 53.150 53.050 -0.270 0.000 0.914 23 N CB 0.929 39.270 38.487 -0.245 0.000 1.088 23 N HN 0.648 nan 8.380 nan 0.000 0.478 24 K N 3.315 123.594 120.400 -0.201 0.000 2.211 24 K HA -0.056 4.264 4.320 0.000 0.000 0.203 24 K C 1.594 178.124 176.600 -0.116 0.000 1.050 24 K CA 0.899 57.111 56.287 -0.126 0.000 0.945 24 K CB 0.301 32.732 32.500 -0.115 0.000 0.732 24 K HN 0.511 nan 8.250 nan 0.000 0.451 25 L N 0.493 121.625 121.223 -0.151 0.000 2.127 25 L HA -0.092 4.248 4.340 0.000 0.000 0.203 25 L C 2.568 179.383 176.870 -0.091 0.000 1.080 25 L CA 1.397 56.167 54.840 -0.117 0.000 0.768 25 L CB -0.382 41.599 42.059 -0.131 0.000 0.924 25 L HN 0.312 nan 8.230 nan 0.000 0.444 26 T N -4.772 109.723 114.554 -0.099 0.000 3.037 26 T HA 0.218 4.568 4.350 0.000 0.000 0.252 26 T C 1.519 176.192 174.700 -0.044 0.000 1.073 26 T CA 0.555 62.617 62.100 -0.064 0.000 1.091 26 T CB 0.718 69.552 68.868 -0.057 0.000 0.935 26 T HN 0.408 nan 8.240 nan 0.000 0.488 27 G N 1.493 110.263 108.800 -0.050 0.000 2.179 27 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 27 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 27 G C -0.115 174.778 174.900 -0.012 0.000 0.977 27 G CA 0.294 45.376 45.100 -0.030 0.000 0.641 27 G HN 0.887 nan 8.290 nan 0.000 0.533 28 E N 0.595 120.793 120.200 -0.003 0.000 2.376 28 E HA 0.386 4.736 4.350 0.000 0.000 0.266 28 E C 0.278 176.912 176.600 0.055 0.000 1.009 28 E CA -0.409 56.010 56.400 0.032 0.000 0.902 28 E CB 0.659 30.389 29.700 0.049 0.000 0.972 28 E HN 0.150 nan 8.360 nan 0.000 0.439 29 V N 6.011 125.952 119.914 0.046 0.000 2.432 29 V HA 0.243 4.363 4.120 0.000 0.000 0.275 29 V C 0.262 176.407 176.094 0.085 0.000 1.043 29 V CA -0.363 61.944 62.300 0.011 0.000 0.925 29 V CB 0.886 32.655 31.823 -0.090 0.000 0.985 29 V HN 0.560 nan 8.190 nan 0.000 0.466 30 V N 2.222 122.197 119.914 0.102 0.000 3.074 30 V HA 1.007 5.127 4.120 0.000 0.000 0.314 30 V C -0.038 176.165 176.094 0.181 0.000 1.117 30 V CA -1.099 61.305 62.300 0.173 0.000 1.014 30 V CB 2.009 33.929 31.823 0.163 0.000 1.057 30 V HN 0.965 nan 8.190 nan 0.000 0.438 31 A N 2.956 125.927 122.820 0.252 0.000 2.249 31 A HA 0.792 5.112 4.320 0.000 0.000 0.314 31 A C -0.552 177.161 177.584 0.215 0.000 1.290 31 A CA -0.511 51.670 52.037 0.241 0.000 0.893 31 A CB 0.127 19.249 19.000 0.204 0.000 1.165 31 A HN 0.917 nan 8.150 nan 0.000 0.530 32 L N 2.517 123.842 121.223 0.169 0.000 2.275 32 L HA 0.383 4.723 4.340 0.000 0.000 0.288 32 L C 0.396 177.415 176.870 0.249 0.000 1.046 32 L CA -0.381 54.555 54.840 0.160 0.000 0.805 32 L CB 1.536 43.641 42.059 0.078 0.000 1.193 32 L HN 0.716 nan 8.230 nan 0.000 0.426 33 K N 4.713 125.258 120.400 0.241 0.000 2.264 33 K HA 0.210 4.530 4.320 0.000 0.000 0.277 33 K C -0.435 176.213 176.600 0.081 0.000 1.067 33 K CA -0.537 55.833 56.287 0.138 0.000 0.900 33 K CB 0.682 33.261 32.500 0.131 0.000 1.124 33 K HN 0.318 nan 8.250 nan 0.000 0.469 34 K N 5.463 125.902 120.400 0.065 0.000 2.234 34 K HA 0.274 4.594 4.320 0.000 0.000 0.282 34 K C -0.915 175.572 176.600 -0.188 0.000 1.039 34 K CA -0.396 55.773 56.287 -0.197 0.000 0.928 34 K CB 0.583 33.092 32.500 0.015 0.000 1.039 34 K HN 0.579 nan 8.250 nan 0.000 0.470 35 I N 4.041 124.456 120.570 -0.259 0.000 2.466 35 I HA 0.280 4.450 4.170 0.000 0.000 0.289 35 I C -0.299 175.768 176.117 -0.084 0.000 1.026 35 I CA -1.000 60.247 61.300 -0.088 0.000 1.078 35 I CB 1.908 39.920 38.000 0.019 0.000 1.249 35 I HN 0.435 nan 8.210 nan 0.000 0.429 36 R N 5.604 126.095 120.500 -0.016 0.000 2.370 36 R HA 0.390 4.730 4.340 0.000 0.000 0.309 36 R C -0.925 175.381 176.300 0.009 0.000 1.059 36 R CA 0.060 56.156 56.100 -0.008 0.000 0.981 36 R CB 0.264 30.572 30.300 0.013 0.000 0.972 36 R HN 0.502 nan 8.270 nan 0.000 0.437 37 L N 3.302 124.528 121.223 0.004 0.000 2.276 37 L HA 0.226 4.566 4.340 0.000 0.000 0.286 37 L C -0.041 176.840 176.870 0.019 0.000 1.061 37 L CA -0.310 54.541 54.840 0.018 0.000 0.807 37 L CB 1.266 43.346 42.059 0.035 0.000 1.177 37 L HN 0.497 nan 8.230 nan 0.000 0.429 38 D N 2.918 123.328 120.400 0.016 0.000 2.619 38 D HA 0.092 4.732 4.640 0.000 0.000 0.224 38 D C 0.395 176.704 176.300 0.016 0.000 1.133 38 D CA 0.015 54.024 54.000 0.014 0.000 1.017 38 D CB 0.366 41.172 40.800 0.010 0.000 1.077 38 D HN 0.499 nan 8.370 nan 0.000 0.503 39 T N 0.365 114.930 114.554 0.019 0.000 2.791 39 T HA -0.032 4.318 4.350 0.000 0.000 0.323 39 T C 1.187 175.896 174.700 0.014 0.000 1.082 39 T CA -0.080 62.031 62.100 0.018 0.000 1.084 39 T CB 0.831 69.711 68.868 0.020 0.000 0.992 39 T HN 0.318 nan 8.240 nan 0.000 0.547 40 E N -1.586 118.621 120.200 0.012 0.000 3.904 40 E HA -0.254 4.096 4.350 0.000 0.000 0.316 40 E C 1.087 177.692 176.600 0.009 0.000 0.643 40 E CA 2.195 58.601 56.400 0.010 0.000 1.129 40 E CB -2.004 27.702 29.700 0.010 0.000 1.635 40 E HN 0.886 nan 8.360 nan 0.000 0.424 41 T N -3.687 110.873 114.554 0.009 0.000 2.964 41 T HA 0.260 4.610 4.350 0.000 0.000 0.161 41 T C 0.968 175.671 174.700 0.006 0.000 0.859 41 T CA -0.141 61.963 62.100 0.007 0.000 1.015 41 T CB 0.134 69.006 68.868 0.007 0.000 2.138 41 T HN -0.085 nan 8.240 nan 0.000 0.367 42 E N 1.330 121.533 120.200 0.005 0.000 2.498 42 E HA 0.395 4.745 4.350 0.000 0.000 0.203 42 E C 1.251 177.852 176.600 0.001 0.000 1.013 42 E CA 0.600 57.001 56.400 0.002 0.000 0.927 42 E CB 0.477 30.176 29.700 -0.002 0.000 1.012 42 E HN 0.855 nan 8.360 nan 0.000 0.482 43 G N 1.024 109.828 108.800 0.007 0.000 2.553 43 G HA2 -0.314 3.646 3.960 0.000 0.000 0.242 43 G HA3 -0.314 3.646 3.960 0.000 0.000 0.242 43 G C -0.004 174.900 174.900 0.007 0.000 1.277 43 G CA -0.209 44.898 45.100 0.012 0.000 0.910 43 G HN 0.077 nan 8.290 nan 0.000 0.576 44 V N 3.900 123.819 119.914 0.009 0.000 2.479 44 V HA 0.386 4.506 4.120 0.000 0.000 0.281 44 V C -0.949 175.122 176.094 -0.037 0.000 1.031 44 V CA -0.183 62.112 62.300 -0.007 0.000 1.038 44 V CB 0.781 32.602 31.823 -0.004 0.000 0.981 44 V HN 0.726 nan 8.190 nan 0.000 0.478 45 P HA 0.117 nan 4.420 nan 0.000 0.271 45 P C 0.976 178.185 177.300 -0.152 0.000 1.216 45 P CA -0.132 62.901 63.100 -0.112 0.000 0.776 45 P CB 0.986 32.591 31.700 -0.157 0.000 0.881 46 S N 1.464 117.086 115.700 -0.130 0.000 2.420 46 S HA -0.214 4.256 4.470 0.000 0.000 0.237 46 S C 1.674 176.169 174.600 -0.176 0.000 1.023 46 S CA 2.005 60.135 58.200 -0.117 0.000 0.991 46 S CB -1.826 61.326 63.200 -0.080 0.000 0.792 46 S HN 0.666 nan 8.310 nan 0.000 0.488 47 T N 0.172 114.534 114.554 -0.319 0.000 2.777 47 T HA 0.170 4.520 4.350 0.000 0.000 0.266 47 T C 2.028 176.455 174.700 -0.455 0.000 1.040 47 T CA 1.075 62.886 62.100 -0.482 0.000 1.141 47 T CB -0.933 67.401 68.868 -0.888 0.000 0.868 47 T HN 0.587 nan 8.240 nan 0.000 0.444 48 A N 1.531 124.072 122.820 -0.465 0.000 1.898 48 A HA 0.177 4.497 4.320 0.000 0.000 0.216 48 A C 2.412 179.979 177.584 -0.029 0.000 1.181 48 A CA 1.126 53.128 52.037 -0.058 0.000 0.620 48 A CB -0.867 18.161 19.000 0.046 0.000 0.819 48 A HN 0.552 nan 8.150 nan 0.000 0.442 49 I N -0.741 119.786 120.570 -0.073 0.000 2.151 49 I HA -0.342 3.828 4.170 0.000 0.000 0.243 49 I C 2.873 178.973 176.117 -0.028 0.000 1.080 49 I CA 1.747 63.019 61.300 -0.046 0.000 1.339 49 I CB -0.324 37.647 38.000 -0.048 0.000 1.039 49 I HN 0.322 nan 8.210 nan 0.000 0.409 50 R N 0.304 120.783 120.500 -0.034 0.000 2.062 50 R HA -0.204 4.136 4.340 0.000 0.000 0.231 50 R C 2.298 178.619 176.300 0.035 0.000 1.136 50 R CA 1.724 57.820 56.100 -0.007 0.000 0.948 50 R CB -0.404 29.886 30.300 -0.017 0.000 0.845 50 R HN 0.399 nan 8.270 nan 0.000 0.430 51 E N 0.919 121.163 120.200 0.074 0.000 2.118 51 E HA -0.209 4.141 4.350 0.000 0.000 0.195 51 E C 1.806 178.460 176.600 0.090 0.000 0.992 51 E CA 1.319 57.809 56.400 0.151 0.000 0.804 51 E CB -0.020 29.852 29.700 0.285 0.000 0.741 51 E HN 0.318 nan 8.360 nan 0.000 0.458 52 I N 0.794 121.398 120.570 0.056 0.000 2.277 52 I HA -0.209 3.961 4.170 0.000 0.000 0.243 52 I C 2.739 178.844 176.117 -0.020 0.000 1.094 52 I CA 1.023 62.326 61.300 0.006 0.000 1.393 52 I CB -0.341 37.649 38.000 -0.017 0.000 1.078 52 I HN 0.198 nan 8.210 nan 0.000 0.417 53 S N 1.566 117.257 115.700 -0.014 0.000 2.370 53 S HA -0.155 4.315 4.470 0.000 0.000 0.226 53 S C 1.990 176.576 174.600 -0.023 0.000 1.033 53 S CA 1.145 59.334 58.200 -0.018 0.000 1.011 53 S CB -0.892 62.300 63.200 -0.014 0.000 0.852 53 S HN 0.394 nan 8.310 nan 0.000 0.457 54 L N -0.223 120.987 121.223 -0.021 0.000 2.131 54 L HA 0.107 4.447 4.340 0.000 0.000 0.206 54 L C 2.425 179.240 176.870 -0.092 0.000 1.087 54 L CA 0.463 55.284 54.840 -0.032 0.000 0.767 54 L CB -0.465 41.599 42.059 0.008 0.000 0.917 54 L HN 0.279 nan 8.230 nan 0.000 0.441 55 L N -0.010 121.137 121.223 -0.127 0.000 2.291 55 L HA -0.108 4.232 4.340 0.000 0.000 0.214 55 L C 2.349 179.153 176.870 -0.110 0.000 1.120 55 L CA 1.508 56.237 54.840 -0.186 0.000 0.799 55 L CB -0.712 41.257 42.059 -0.151 0.000 0.925 55 L HN 0.128 nan 8.230 nan 0.000 0.446 56 K N -0.564 119.791 120.400 -0.074 0.000 2.097 56 K HA -0.150 4.170 4.320 0.000 0.000 0.205 56 K C 1.828 178.408 176.600 -0.033 0.000 1.050 56 K CA 1.304 57.559 56.287 -0.053 0.000 0.938 56 K CB 0.052 32.528 32.500 -0.040 0.000 0.718 56 K HN 0.409 nan 8.250 nan 0.000 0.442 57 E N 0.278 120.461 120.200 -0.028 0.000 2.216 57 E HA -0.048 4.302 4.350 0.000 0.000 0.192 57 E C 0.193 176.797 176.600 0.005 0.000 0.988 57 E CA 0.424 56.823 56.400 -0.001 0.000 0.834 57 E CB 0.209 29.913 29.700 0.007 0.000 0.772 57 E HN 0.183 nan 8.360 nan 0.000 0.479 58 L N 2.508 123.715 121.223 -0.027 0.000 2.512 58 L HA 0.168 4.508 4.340 0.000 0.000 0.247 58 L C -0.022 176.844 176.870 -0.006 0.000 1.204 58 L CA -0.234 54.616 54.840 0.016 0.000 1.153 58 L CB -0.204 41.805 42.059 -0.083 0.000 1.415 58 L HN 0.042 nan 8.230 nan 0.000 0.406 59 N N 1.602 120.312 118.700 0.017 0.000 2.469 59 N HA 0.137 4.877 4.740 0.000 0.000 0.239 59 N C -0.957 174.377 175.510 -0.293 0.000 1.053 59 N CA -0.339 52.658 53.050 -0.088 0.000 0.937 59 N CB 0.426 38.885 38.487 -0.047 0.000 1.163 59 N HN 0.426 nan 8.380 nan 0.000 0.509 60 H N 3.221 122.007 119.070 -0.474 0.000 2.894 60 H HA 0.311 4.867 4.556 0.000 0.000 0.367 60 H C -1.891 173.232 175.328 -0.343 0.000 1.144 60 H CA -1.476 54.171 56.048 -0.668 0.000 1.180 60 H CB 1.895 31.013 29.762 -1.074 0.000 1.758 60 H HN 0.325 nan 8.280 nan 0.000 0.541 61 P HA -0.142 nan 4.420 nan 0.000 0.218 61 P C -0.232 176.959 177.300 -0.182 0.000 1.146 61 P CA 1.394 64.273 63.100 -0.369 0.000 0.813 61 P CB 0.243 31.691 31.700 -0.420 0.000 0.778 62 N N -0.972 117.702 118.700 -0.042 0.000 2.279 62 N HA 0.236 4.976 4.740 0.000 0.000 0.226 62 N C 0.018 175.573 175.510 0.075 0.000 1.126 62 N CA -0.116 52.964 53.050 0.049 0.000 0.846 62 N CB 0.149 38.682 38.487 0.076 0.000 1.050 62 N HN 0.170 nan 8.380 nan 0.000 0.502 63 I N 0.371 120.980 120.570 0.066 0.000 2.498 63 I HA 0.201 4.371 4.170 0.000 0.000 0.290 63 I C -0.049 176.104 176.117 0.059 0.000 1.032 63 I CA -1.216 60.146 61.300 0.104 0.000 1.073 63 I CB 2.269 40.319 38.000 0.084 0.000 1.251 63 I HN -0.186 nan 8.210 nan 0.000 0.426 64 V N 6.220 126.198 119.914 0.107 0.000 2.720 64 V HA -0.088 4.032 4.120 0.000 0.000 0.307 64 V C 0.348 176.520 176.094 0.129 0.000 1.071 64 V CA 0.481 62.836 62.300 0.091 0.000 1.199 64 V CB 0.731 32.584 31.823 0.049 0.000 0.900 64 V HN 0.779 nan 8.190 nan 0.000 0.494 65 K N 6.088 126.572 120.400 0.140 0.000 2.262 65 K HA 0.405 4.725 4.320 0.000 0.000 0.282 65 K C -0.733 175.957 176.600 0.150 0.000 1.066 65 K CA -0.697 55.649 56.287 0.099 0.000 0.901 65 K CB 1.050 33.572 32.500 0.036 0.000 1.089 65 K HN 0.654 nan 8.250 nan 0.000 0.476 66 L N 6.517 127.746 121.223 0.010 0.000 2.315 66 L HA 0.177 4.517 4.340 0.000 0.000 0.283 66 L C 0.061 176.817 176.870 -0.191 0.000 1.089 66 L CA 0.342 55.010 54.840 -0.286 0.000 0.833 66 L CB 0.559 42.405 42.059 -0.355 0.000 1.170 66 L HN 0.887 nan 8.230 nan 0.000 0.442 67 L N 2.882 123.987 121.223 -0.197 0.000 2.253 67 L HA 0.337 4.677 4.340 0.000 0.000 0.205 67 L C 0.067 176.886 176.870 -0.085 0.000 1.078 67 L CA 0.305 55.093 54.840 -0.086 0.000 0.805 67 L CB -0.025 42.023 42.059 -0.019 0.000 0.963 67 L HN 0.639 nan 8.230 nan 0.000 0.459 68 D N -1.851 118.465 120.400 -0.139 0.000 2.648 68 D HA 0.357 4.997 4.640 0.000 0.000 0.244 68 D C -1.514 174.716 176.300 -0.117 0.000 1.244 68 D CA -0.203 53.748 54.000 -0.083 0.000 0.772 68 D CB 2.644 43.442 40.800 -0.004 0.000 1.379 68 D HN -0.339 nan 8.370 nan 0.000 0.428 69 V N 2.748 122.628 119.914 -0.057 0.000 2.443 69 V HA 0.516 4.636 4.120 0.000 0.000 0.293 69 V C -0.032 176.083 176.094 0.035 0.000 1.021 69 V CA -0.585 61.690 62.300 -0.042 0.000 0.848 69 V CB 1.364 33.150 31.823 -0.060 0.000 0.998 69 V HN 0.432 nan 8.190 nan 0.000 0.424 70 I N 4.126 124.741 120.570 0.076 0.000 2.330 70 I HA 0.388 4.558 4.170 0.000 0.000 0.289 70 I C 0.062 176.308 176.117 0.216 0.000 1.001 70 I CA -0.203 61.182 61.300 0.143 0.000 1.193 70 I CB 0.978 39.054 38.000 0.127 0.000 1.345 70 I HN 0.692 nan 8.210 nan 0.000 0.461 71 H N 5.511 124.631 119.070 0.083 0.000 2.328 71 H HA 0.320 4.876 4.556 0.000 0.000 0.230 71 H C -0.302 175.065 175.328 0.064 0.000 1.481 71 H CA -0.588 55.499 56.048 0.064 0.000 1.306 71 H CB 0.394 30.178 29.762 0.038 0.000 1.531 71 H HN 0.586 nan 8.280 nan 0.000 0.533 72 T N 0.445 115.153 114.554 0.256 0.000 2.748 72 T HA -0.107 4.243 4.350 0.000 0.000 0.304 72 T C 1.444 176.215 174.700 0.119 0.000 1.041 72 T CA -0.320 61.873 62.100 0.155 0.000 1.033 72 T CB 1.267 70.237 68.868 0.171 0.000 0.995 72 T HN 0.666 nan 8.240 nan 0.000 0.536 73 E N 0.621 120.855 120.200 0.058 0.000 2.153 73 E HA -0.190 4.160 4.350 0.000 0.000 0.194 73 E C 1.509 178.142 176.600 0.055 0.000 0.988 73 E CA 1.599 58.020 56.400 0.035 0.000 0.811 73 E CB 0.006 29.718 29.700 0.019 0.000 0.746 73 E HN 0.730 nan 8.360 nan 0.000 0.466 74 N N -0.933 117.806 118.700 0.064 0.000 2.545 74 N HA 0.076 4.816 4.740 0.000 0.000 0.190 74 N C 0.050 175.583 175.510 0.038 0.000 1.043 74 N CA 0.033 53.114 53.050 0.050 0.000 0.879 74 N CB 0.372 38.888 38.487 0.048 0.000 1.210 74 N HN -0.190 nan 8.380 nan 0.000 0.437 75 K N -0.497 119.929 120.400 0.044 0.000 2.395 75 K HA 0.519 4.840 4.320 0.000 0.000 0.247 75 K C -1.933 174.647 176.600 -0.033 0.000 0.973 75 K CA -0.825 55.432 56.287 -0.051 0.000 0.828 75 K CB 2.335 34.745 32.500 -0.150 0.000 1.272 75 K HN -0.094 nan 8.250 nan 0.000 0.439 76 L N 2.266 123.395 121.223 -0.158 0.000 2.341 76 L HA 0.471 4.811 4.340 0.000 0.000 0.278 76 L C -1.765 174.960 176.870 -0.242 0.000 1.005 76 L CA -0.357 54.417 54.840 -0.109 0.000 0.818 76 L CB 1.033 43.032 42.059 -0.101 0.000 1.259 76 L HN 0.526 nan 8.230 nan 0.000 0.418 77 Y N 4.897 125.187 120.300 -0.018 0.000 2.328 77 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 77 Y C -0.466 175.379 175.900 -0.092 0.000 0.960 77 Y CA -0.612 57.461 58.100 -0.046 0.000 1.134 77 Y CB 1.604 40.020 38.460 -0.073 0.000 1.166 77 Y HN 0.323 nan 8.280 nan 0.000 0.464 78 L N 4.950 126.202 121.223 0.048 0.000 2.264 78 L HA 0.501 4.841 4.340 0.000 0.000 0.289 78 L C -0.681 176.081 176.870 -0.179 0.000 1.044 78 L CA -1.055 53.709 54.840 -0.128 0.000 0.807 78 L CB 0.895 42.876 42.059 -0.131 0.000 1.192 78 L HN 0.311 nan 8.230 nan 0.000 0.425 79 V N 3.979 123.712 119.914 -0.301 0.000 2.348 79 V HA 0.348 4.468 4.120 0.000 0.000 0.270 79 V C -0.122 175.789 176.094 -0.306 0.000 1.037 79 V CA -0.217 61.940 62.300 -0.239 0.000 0.872 79 V CB 0.515 32.224 31.823 -0.189 0.000 1.002 79 V HN 0.388 nan 8.190 nan 0.000 0.464 80 F N 2.287 122.231 119.950 -0.010 0.000 2.483 80 F HA 0.450 4.977 4.527 0.000 0.000 0.329 80 F C 0.882 176.705 175.800 0.039 0.000 1.064 80 F CA -1.009 56.998 58.000 0.011 0.000 0.986 80 F CB 1.261 40.267 39.000 0.010 0.000 1.218 80 F HN 0.629 nan 8.300 nan 0.000 0.484 81 E N 1.411 121.760 120.200 0.247 0.000 2.452 81 E HA -0.077 4.273 4.350 0.000 0.000 0.261 81 E C -0.623 176.091 176.600 0.191 0.000 0.987 81 E CA -0.290 56.215 56.400 0.175 0.000 0.926 81 E CB 0.533 30.299 29.700 0.110 0.000 0.934 81 E HN 0.609 nan 8.360 nan 0.000 0.452 82 H N 3.328 122.446 119.070 0.080 0.000 2.690 82 H HA 0.226 4.782 4.556 0.000 0.000 0.314 82 H C -0.884 174.455 175.328 0.020 0.000 1.069 82 H CA -0.649 55.429 56.048 0.050 0.000 1.436 82 H CB 0.881 30.674 29.762 0.051 0.000 1.462 82 H HN 0.356 nan 8.280 nan 0.000 0.511 83 V N 5.430 125.053 119.914 -0.485 0.000 2.612 83 V HA 0.008 4.128 4.120 0.000 0.000 0.301 83 V C 1.120 176.873 176.094 -0.568 0.000 1.046 83 V CA -0.788 61.280 62.300 -0.386 0.000 0.946 83 V CB 1.761 33.441 31.823 -0.239 0.000 1.003 83 V HN 0.842 nan 8.190 nan 0.000 0.459 84 D N 1.830 122.073 120.400 -0.261 0.000 2.104 84 D HA -0.087 4.553 4.640 0.000 0.000 0.194 84 D C 0.772 177.013 176.300 -0.098 0.000 0.994 84 D CA 1.635 55.562 54.000 -0.121 0.000 0.830 84 D CB 0.395 41.173 40.800 -0.037 0.000 0.959 84 D HN 0.870 nan 8.370 nan 0.000 0.452 85 Q N 0.049 119.779 119.800 -0.117 0.000 2.687 85 Q HA 0.306 4.646 4.340 0.000 0.000 0.295 85 Q C -2.003 173.945 176.000 -0.086 0.000 0.920 85 Q CA -1.009 54.754 55.803 -0.068 0.000 0.766 85 Q CB 1.311 30.053 28.738 0.005 0.000 1.467 85 Q HN -0.109 nan 8.270 nan 0.000 0.415 86 D N 0.285 120.655 120.400 -0.050 0.000 2.294 86 D HA 0.215 4.855 4.640 0.000 0.000 0.250 86 D C 0.622 176.922 176.300 0.000 0.000 1.058 86 D CA -0.815 53.150 54.000 -0.058 0.000 0.950 86 D CB 1.046 41.811 40.800 -0.058 0.000 1.158 86 D HN 0.497 nan 8.370 nan 0.000 0.453 87 L N 0.675 121.885 121.223 -0.021 0.000 2.079 87 L HA -0.145 4.195 4.340 0.000 0.000 0.210 87 L C 2.132 179.096 176.870 0.157 0.000 1.081 87 L CA 1.835 56.719 54.840 0.073 0.000 0.752 87 L CB -0.754 41.308 42.059 0.006 0.000 0.896 87 L HN 0.665 nan 8.230 nan 0.000 0.433 88 K N -0.107 120.344 120.400 0.085 0.000 2.020 88 K HA -0.302 4.018 4.320 0.000 0.000 0.212 88 K C 2.318 178.978 176.600 0.100 0.000 1.050 88 K CA 2.202 58.542 56.287 0.089 0.000 0.929 88 K CB -0.276 32.257 32.500 0.055 0.000 0.714 88 K HN 0.378 nan 8.250 nan 0.000 0.443 89 K N -0.320 120.139 120.400 0.099 0.000 2.057 89 K HA -0.170 4.150 4.320 0.000 0.000 0.206 89 K C 2.184 178.874 176.600 0.148 0.000 1.050 89 K CA 1.268 57.615 56.287 0.100 0.000 0.935 89 K CB -0.300 32.251 32.500 0.086 0.000 0.715 89 K HN 0.142 nan 8.250 nan 0.000 0.439 90 F N 1.832 121.809 119.950 0.045 0.000 2.095 90 F HA -0.202 4.325 4.527 0.000 0.000 0.298 90 F C 2.058 177.904 175.800 0.077 0.000 1.104 90 F CA 1.727 59.770 58.000 0.072 0.000 1.232 90 F CB -0.289 38.771 39.000 0.100 0.000 0.987 90 F HN -0.005 nan 8.300 nan 0.000 0.475 91 M N -0.123 119.490 119.600 0.022 0.000 2.108 91 M HA -0.230 4.250 4.480 0.000 0.000 0.261 91 M C 1.722 177.968 176.300 -0.090 0.000 1.066 91 M CA 1.944 57.198 55.300 -0.077 0.000 1.107 91 M CB -0.579 32.054 32.600 0.056 0.000 1.356 91 M HN 0.033 nan 8.290 nan 0.000 0.406 92 D N 0.468 120.854 120.400 -0.022 0.000 2.144 92 D HA -0.063 4.577 4.640 0.000 0.000 0.200 92 D C 1.838 178.114 176.300 -0.040 0.000 0.978 92 D CA 1.481 55.473 54.000 -0.013 0.000 0.833 92 D CB -0.164 40.649 40.800 0.022 0.000 0.961 92 D HN 0.338 nan 8.370 nan 0.000 0.470 93 A N -0.215 122.573 122.820 -0.053 0.000 2.206 93 A HA 0.031 4.351 4.320 0.000 0.000 0.211 93 A C 1.999 179.509 177.584 -0.123 0.000 1.158 93 A CA 0.730 52.736 52.037 -0.052 0.000 0.761 93 A CB 0.071 19.077 19.000 0.010 0.000 0.801 93 A HN 0.066 nan 8.150 nan 0.000 0.473 94 S N -0.949 114.618 115.700 -0.220 0.000 2.539 94 S HA 0.341 4.811 4.470 0.000 0.000 0.221 94 S C 1.965 176.478 174.600 -0.145 0.000 0.987 94 S CA 0.353 58.405 58.200 -0.245 0.000 0.929 94 S CB 0.202 63.133 63.200 -0.449 0.000 0.832 94 S HN 0.725 nan 8.310 nan 0.000 0.492 95 A N 1.907 124.666 122.820 -0.102 0.000 1.971 95 A HA -0.160 4.160 4.320 0.000 0.000 0.222 95 A C 1.780 179.330 177.584 -0.057 0.000 1.182 95 A CA 1.625 53.622 52.037 -0.065 0.000 0.649 95 A CB -0.591 18.384 19.000 -0.040 0.000 0.818 95 A HN 0.529 nan 8.150 nan 0.000 0.458 96 L N -1.427 119.763 121.223 -0.055 0.000 2.515 96 L HA 0.026 4.366 4.340 0.000 0.000 0.223 96 L C 2.505 179.343 176.870 -0.053 0.000 1.079 96 L CA 1.076 55.888 54.840 -0.046 0.000 0.857 96 L CB -0.187 41.851 42.059 -0.034 0.000 1.050 96 L HN 0.559 nan 8.230 nan 0.000 0.476 97 T N -2.923 111.590 114.554 -0.069 0.000 3.031 97 T HA 0.362 4.712 4.350 0.000 0.000 0.254 97 T C 1.099 175.755 174.700 -0.074 0.000 1.060 97 T CA 0.398 62.455 62.100 -0.073 0.000 1.135 97 T CB 0.171 68.987 68.868 -0.087 0.000 0.896 97 T HN 0.349 nan 8.240 nan 0.000 0.472 98 G N 1.266 110.014 108.800 -0.087 0.000 2.722 98 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 98 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 98 G C -0.692 174.160 174.900 -0.081 0.000 1.282 98 G CA -0.650 44.404 45.100 -0.075 0.000 0.817 98 G HN 0.653 nan 8.290 nan 0.000 0.605 99 I N 2.898 123.435 120.570 -0.056 0.000 2.325 99 I HA 0.274 4.444 4.170 0.000 0.000 0.291 99 I C -1.593 174.543 176.117 0.032 0.000 1.019 99 I CA -1.913 59.385 61.300 -0.004 0.000 1.302 99 I CB 1.362 39.404 38.000 0.069 0.000 1.401 99 I HN 0.254 nan 8.210 nan 0.000 0.485 100 P HA -0.072 nan 4.420 nan 0.000 0.266 100 P C 0.797 178.117 177.300 0.034 0.000 1.186 100 P CA -0.195 62.916 63.100 0.020 0.000 0.767 100 P CB 0.728 32.434 31.700 0.011 0.000 0.820 101 L N 4.980 126.226 121.223 0.038 0.000 2.017 101 L HA -0.078 4.262 4.340 0.000 0.000 0.208 101 L C -0.751 176.138 176.870 0.031 0.000 1.073 101 L CA 2.583 57.465 54.840 0.069 0.000 0.745 101 L CB -2.294 39.812 42.059 0.080 0.000 0.894 101 L HN 0.345 nan 8.230 nan 0.000 0.432 102 P HA -0.226 nan 4.420 nan 0.000 0.216 102 P C 1.875 179.133 177.300 -0.070 0.000 1.154 102 P CA 1.275 64.342 63.100 -0.055 0.000 0.865 102 P CB -0.026 31.643 31.700 -0.051 0.000 0.789 103 L N -0.936 120.235 121.223 -0.087 0.000 2.056 103 L HA -0.116 4.224 4.340 0.000 0.000 0.207 103 L C 2.221 178.953 176.870 -0.232 0.000 1.078 103 L CA 1.649 56.351 54.840 -0.229 0.000 0.749 103 L CB -1.130 40.789 42.059 -0.234 0.000 0.901 103 L HN -0.104 nan 8.230 nan 0.000 0.433 104 I N -0.680 119.890 120.570 -0.001 0.000 2.208 104 I HA -0.341 3.829 4.170 0.000 0.000 0.245 104 I C 2.544 178.802 176.117 0.234 0.000 1.097 104 I CA 1.509 62.918 61.300 0.183 0.000 1.363 104 I CB -0.441 37.737 38.000 0.297 0.000 1.051 104 I HN 0.309 nan 8.210 nan 0.000 0.413 105 K N 0.683 121.183 120.400 0.166 0.000 2.002 105 K HA -0.215 4.105 4.320 0.000 0.000 0.209 105 K C 2.415 179.142 176.600 0.212 0.000 1.048 105 K CA 1.842 58.217 56.287 0.146 0.000 0.930 105 K CB -0.144 32.250 32.500 -0.177 0.000 0.714 105 K HN 0.159 nan 8.250 nan 0.000 0.438 106 S N -0.360 115.392 115.700 0.087 0.000 2.359 106 S HA -0.199 4.271 4.470 0.000 0.000 0.223 106 S C 2.013 176.769 174.600 0.261 0.000 1.039 106 S CA 1.272 59.543 58.200 0.118 0.000 1.042 106 S CB -0.467 62.733 63.200 -0.001 0.000 0.915 106 S HN 0.384 nan 8.310 nan 0.000 0.439 107 Y N 1.114 121.474 120.300 0.100 0.000 2.128 107 Y HA -0.020 4.530 4.550 0.000 0.000 0.284 107 Y C 2.431 178.370 175.900 0.066 0.000 1.154 107 Y CA 0.796 58.936 58.100 0.067 0.000 1.149 107 Y CB -1.421 37.083 38.460 0.073 0.000 0.976 107 Y HN 0.325 nan 8.280 nan 0.000 0.505 108 L N -0.788 120.605 121.223 0.284 0.000 2.083 108 L HA -0.219 4.121 4.340 0.000 0.000 0.209 108 L C 2.259 179.195 176.870 0.110 0.000 1.083 108 L CA 1.462 56.405 54.840 0.173 0.000 0.752 108 L CB -0.996 41.119 42.059 0.094 0.000 0.899 108 L HN 0.132 nan 8.230 nan 0.000 0.433 109 F N 0.081 119.960 119.950 -0.118 0.000 2.084 109 F HA -0.218 4.309 4.527 0.000 0.000 0.296 109 F C 2.477 178.120 175.800 -0.262 0.000 1.111 109 F CA 1.911 59.593 58.000 -0.530 0.000 1.224 109 F CB -0.517 38.132 39.000 -0.586 0.000 0.991 109 F HN 0.171 nan 8.300 nan 0.000 0.471 110 Q N 0.318 120.035 119.800 -0.137 0.000 2.077 110 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 110 Q C 2.391 178.301 176.000 -0.150 0.000 0.989 110 Q CA 2.240 57.949 55.803 -0.156 0.000 0.853 110 Q CB -0.546 28.199 28.738 0.010 0.000 0.907 110 Q HN 0.482 nan 8.270 nan 0.000 0.418 111 L N 0.239 121.404 121.223 -0.096 0.000 2.079 111 L HA -0.218 4.122 4.340 0.000 0.000 0.210 111 L C 2.293 179.083 176.870 -0.134 0.000 1.081 111 L CA 0.926 55.705 54.840 -0.102 0.000 0.752 111 L CB -0.330 41.690 42.059 -0.066 0.000 0.896 111 L HN 0.268 nan 8.230 nan 0.000 0.433 112 L N -1.078 120.048 121.223 -0.162 0.000 2.156 112 L HA -0.181 4.159 4.340 0.000 0.000 0.208 112 L C 2.680 179.413 176.870 -0.228 0.000 1.095 112 L CA 0.882 55.621 54.840 -0.169 0.000 0.770 112 L CB -0.396 41.576 42.059 -0.144 0.000 0.914 112 L HN 0.322 nan 8.230 nan 0.000 0.439 113 Q N -0.193 119.415 119.800 -0.321 0.000 2.030 113 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 113 Q C 2.316 178.149 176.000 -0.278 0.000 0.986 113 Q CA 1.692 57.338 55.803 -0.262 0.000 0.843 113 Q CB -0.482 28.134 28.738 -0.202 0.000 0.904 113 Q HN 0.611 nan 8.270 nan 0.000 0.420 114 G N 0.720 109.384 108.800 -0.228 0.000 2.408 114 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 114 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 114 G C 1.369 176.164 174.900 -0.174 0.000 1.150 114 G CA 0.429 45.375 45.100 -0.256 0.000 0.776 114 G HN 0.153 nan 8.290 nan 0.000 0.542 115 L N 1.197 122.306 121.223 -0.189 0.000 2.044 115 L HA 0.225 4.565 4.340 0.000 0.000 0.205 115 L C 3.198 179.858 176.870 -0.350 0.000 1.075 115 L CA 1.867 56.525 54.840 -0.304 0.000 0.747 115 L CB -0.743 41.132 42.059 -0.308 0.000 0.903 115 L HN 0.241 nan 8.230 nan 0.000 0.435 116 A N -1.044 121.670 122.820 -0.177 0.000 1.927 116 A HA -0.330 3.990 4.320 0.000 0.000 0.220 116 A C 2.299 179.905 177.584 0.035 0.000 1.185 116 A CA 2.265 54.280 52.037 -0.035 0.000 0.639 116 A CB -1.229 17.763 19.000 -0.013 0.000 0.820 116 A HN 0.480 nan 8.150 nan 0.000 0.451 117 F N 0.166 120.001 119.950 -0.190 0.000 2.075 117 F HA -0.239 4.288 4.527 0.000 0.000 0.297 117 F C 2.667 178.498 175.800 0.051 0.000 1.113 117 F CA 1.728 59.652 58.000 -0.128 0.000 1.218 117 F CB -0.606 38.074 39.000 -0.534 0.000 0.984 117 F HN 0.331 nan 8.300 nan 0.000 0.472 118 C N -0.090 119.310 119.300 0.166 0.000 2.393 118 C HA -0.264 4.196 4.460 0.000 0.000 0.276 118 C C 2.732 177.909 174.990 0.311 0.000 1.215 118 C CA 1.465 60.618 59.018 0.224 0.000 1.743 118 C CB -1.583 26.301 27.740 0.241 0.000 2.044 118 C HN 0.509 nan 8.230 nan 0.000 0.464 119 H N 0.928 120.127 119.070 0.215 0.000 2.423 119 H HA -0.051 4.505 4.556 0.000 0.000 0.297 119 H C 2.508 177.958 175.328 0.202 0.000 1.075 119 H CA 1.858 58.076 56.048 0.283 0.000 1.342 119 H CB -0.693 29.201 29.762 0.219 0.000 1.395 119 H HN 0.642 nan 8.280 nan 0.000 0.530 120 S N -0.234 115.580 115.700 0.190 0.000 2.489 120 S HA -0.077 4.393 4.470 0.000 0.000 0.228 120 S C 0.980 175.441 174.600 -0.232 0.000 0.995 120 S CA 0.433 58.623 58.200 -0.017 0.000 0.934 120 S CB -0.222 62.924 63.200 -0.090 0.000 0.771 120 S HN 0.432 nan 8.310 nan 0.000 0.522 121 H N 1.967 120.929 119.070 -0.179 0.000 2.507 121 H HA 0.386 4.942 4.556 0.000 0.000 0.294 121 H C 0.336 175.537 175.328 -0.212 0.000 1.064 121 H CA 0.027 55.944 56.048 -0.220 0.000 1.138 121 H CB 0.033 29.631 29.762 -0.274 0.000 1.515 121 H HN 0.501 nan 8.280 nan 0.000 0.547 122 R N -1.676 118.678 120.500 -0.244 0.000 3.416 122 R HA -0.144 4.196 4.340 0.000 0.000 0.263 122 R C -1.620 174.367 176.300 -0.523 0.000 1.053 122 R CA 0.534 56.135 56.100 -0.832 0.000 0.705 122 R CB -3.209 26.575 30.300 -0.861 0.000 1.124 122 R HN 0.107 nan 8.270 nan 0.000 0.444 123 V N 1.178 121.139 119.914 0.077 0.000 2.487 123 V HA 0.492 4.612 4.120 0.000 0.000 0.298 123 V C 0.502 176.936 176.094 0.567 0.000 1.028 123 V CA -0.899 61.576 62.300 0.291 0.000 0.860 123 V CB 1.901 33.883 31.823 0.265 0.000 0.991 123 V HN 0.308 nan 8.190 nan 0.000 0.427 124 L N 3.999 125.515 121.223 0.488 0.000 2.289 124 L HA 0.473 4.813 4.340 0.000 0.000 0.285 124 L C 1.341 178.395 176.870 0.308 0.000 1.049 124 L CA -0.593 54.486 54.840 0.397 0.000 0.804 124 L CB 1.136 43.349 42.059 0.256 0.000 1.195 124 L HN 0.767 nan 8.230 nan 0.000 0.428 125 H N 4.547 123.727 119.070 0.183 0.000 2.329 125 H HA 0.052 4.608 4.556 0.000 0.000 0.306 125 H C 0.614 175.929 175.328 -0.022 0.000 1.062 125 H CA 1.180 57.207 56.048 -0.035 0.000 1.364 125 H CB 0.559 30.196 29.762 -0.209 0.000 1.409 125 H HN 0.611 nan 8.280 nan 0.000 0.519 126 R N 0.046 120.689 120.500 0.238 0.000 3.872 126 R HA -0.178 4.162 4.340 0.000 0.000 0.341 126 R C -0.717 175.660 176.300 0.128 0.000 1.172 126 R CA 0.992 57.185 56.100 0.155 0.000 0.901 126 R CB -1.774 28.596 30.300 0.117 0.000 1.422 126 R HN 0.397 nan 8.270 nan 0.000 0.523 127 D N -0.097 120.469 120.400 0.276 0.000 3.285 127 D HA 0.161 4.801 4.640 0.000 0.000 0.314 127 D C -0.598 175.765 176.300 0.106 0.000 1.601 127 D CA -0.226 53.868 54.000 0.156 0.000 0.772 127 D CB 0.351 41.183 40.800 0.054 0.000 1.312 127 D HN 0.139 nan 8.370 nan 0.000 0.550 128 L N 2.000 123.211 121.223 -0.019 0.000 2.477 128 L HA 0.282 4.622 4.340 0.000 0.000 0.272 128 L C 0.575 177.248 176.870 -0.329 0.000 1.157 128 L CA 0.531 55.221 54.840 -0.250 0.000 0.889 128 L CB 0.227 42.136 42.059 -0.250 0.000 1.158 128 L HN 0.114 nan 8.230 nan 0.000 0.473 129 K N 2.596 122.751 120.400 -0.408 0.000 2.579 129 K HA 0.462 4.782 4.320 0.000 0.000 0.284 129 K C -2.760 173.619 176.600 -0.369 0.000 0.990 129 K CA -1.647 54.230 56.287 -0.684 0.000 0.880 129 K CB 1.663 33.781 32.500 -0.636 0.000 1.488 129 K HN -0.119 nan 8.250 nan 0.000 0.425 130 P HA -0.137 nan 4.420 nan 0.000 0.221 130 P C 0.550 177.796 177.300 -0.090 0.000 1.145 130 P CA 1.154 64.190 63.100 -0.107 0.000 0.795 130 P CB 0.194 31.901 31.700 0.011 0.000 0.775 131 Q N -1.319 118.419 119.800 -0.102 0.000 2.311 131 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 131 Q C 1.221 177.156 176.000 -0.108 0.000 0.954 131 Q CA 0.920 56.672 55.803 -0.085 0.000 0.885 131 Q CB -0.589 28.104 28.738 -0.075 0.000 0.963 131 Q HN 0.217 nan 8.270 nan 0.000 0.471 132 N N -0.562 118.058 118.700 -0.134 0.000 2.322 132 N HA 0.145 4.885 4.740 0.000 0.000 0.194 132 N C -0.862 174.552 175.510 -0.159 0.000 1.126 132 N CA 0.243 53.215 53.050 -0.130 0.000 0.845 132 N CB 0.575 38.999 38.487 -0.105 0.000 0.976 132 N HN 0.160 nan 8.380 nan 0.000 0.475 133 L N 1.103 122.227 121.223 -0.165 0.000 2.343 133 L HA 0.491 4.831 4.340 0.000 0.000 0.278 133 L C -0.699 176.061 176.870 -0.182 0.000 0.996 133 L CA -0.498 54.233 54.840 -0.182 0.000 0.831 133 L CB 1.787 43.731 42.059 -0.192 0.000 1.232 133 L HN -0.232 nan 8.230 nan 0.000 0.413 134 L N 4.991 126.099 121.223 -0.192 0.000 2.334 134 L HA 0.678 5.018 4.340 0.000 0.000 0.276 134 L C -0.483 176.244 176.870 -0.240 0.000 1.014 134 L CA -0.832 53.891 54.840 -0.195 0.000 0.815 134 L CB 2.187 44.140 42.059 -0.177 0.000 1.268 134 L HN 0.530 nan 8.230 nan 0.000 0.428 135 I N -0.173 120.251 120.570 -0.243 0.000 2.689 135 I HA 0.635 4.805 4.170 0.000 0.000 0.299 135 I C -0.762 175.248 176.117 -0.178 0.000 1.059 135 I CA -0.544 60.590 61.300 -0.276 0.000 1.055 135 I CB 2.039 39.791 38.000 -0.414 0.000 1.243 135 I HN 0.581 nan 8.210 nan 0.000 0.425 136 N N 1.211 119.834 118.700 -0.129 0.000 2.525 136 N HA 0.411 5.151 4.740 0.000 0.000 0.288 136 N C 0.570 176.049 175.510 -0.052 0.000 1.242 136 N CA -0.244 52.758 53.050 -0.080 0.000 0.905 136 N CB 0.766 39.217 38.487 -0.060 0.000 1.258 136 N HN 0.755 nan 8.380 nan 0.000 0.551 137 T N -3.666 110.870 114.554 -0.030 0.000 3.118 137 T HA 0.065 4.415 4.350 0.000 0.000 0.260 137 T C 0.425 175.118 174.700 -0.011 0.000 1.139 137 T CA 0.716 62.804 62.100 -0.020 0.000 1.085 137 T CB -0.332 68.530 68.868 -0.010 0.000 0.934 137 T HN 0.619 nan 8.240 nan 0.000 0.518 138 E N 0.483 120.678 120.200 -0.008 0.000 2.501 138 E HA 0.332 4.682 4.350 0.000 0.000 0.201 138 E C 1.354 177.959 176.600 0.009 0.000 1.016 138 E CA 0.211 56.610 56.400 -0.002 0.000 0.920 138 E CB 0.491 30.188 29.700 -0.005 0.000 1.023 138 E HN 0.668 nan 8.360 nan 0.000 0.474 139 G N 1.325 110.139 108.800 0.024 0.000 2.201 139 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 139 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 139 G C 0.390 175.371 174.900 0.135 0.000 0.994 139 G CA -0.072 45.068 45.100 0.067 0.000 0.644 139 G HN 0.416 nan 8.290 nan 0.000 0.508 140 A N -0.109 122.744 122.820 0.055 0.000 2.302 140 A HA 0.843 5.163 4.320 0.000 0.000 0.285 140 A C -0.091 177.440 177.584 -0.089 0.000 1.105 140 A CA 0.018 52.062 52.037 0.012 0.000 0.816 140 A CB 0.964 19.944 19.000 -0.034 0.000 1.067 140 A HN 1.293 nan 8.150 nan 0.000 0.489 141 I N 0.406 120.886 120.570 -0.149 0.000 2.647 141 I HA 0.549 4.719 4.170 0.000 0.000 0.295 141 I C -0.922 175.089 176.117 -0.177 0.000 1.078 141 I CA -0.630 60.486 61.300 -0.306 0.000 1.048 141 I CB 1.819 39.478 38.000 -0.569 0.000 1.239 141 I HN 0.712 nan 8.210 nan 0.000 0.421 142 K N 7.179 127.478 120.400 -0.169 0.000 2.422 142 K HA 0.528 4.848 4.320 0.000 0.000 0.251 142 K C -1.400 175.148 176.600 -0.085 0.000 0.933 142 K CA -0.745 55.486 56.287 -0.094 0.000 0.798 142 K CB 2.445 34.904 32.500 -0.068 0.000 1.238 142 K HN 0.502 nan 8.250 nan 0.000 0.428 143 L N 2.746 123.955 121.223 -0.022 0.000 2.418 143 L HA 0.305 4.645 4.340 0.000 0.000 0.274 143 L C 0.299 177.247 176.870 0.131 0.000 1.135 143 L CA -0.086 54.739 54.840 -0.025 0.000 0.870 143 L CB 0.526 42.596 42.059 0.019 0.000 1.154 143 L HN 0.779 nan 8.230 nan 0.000 0.462 144 A N 2.456 125.287 122.820 0.020 0.000 2.468 144 A HA 0.438 4.758 4.320 0.000 0.000 0.270 144 A C -0.130 177.503 177.584 0.082 0.000 1.217 144 A CA -0.476 51.594 52.037 0.056 0.000 0.908 144 A CB 0.670 19.611 19.000 -0.098 0.000 1.423 144 A HN 0.727 nan 8.150 nan 0.000 0.459 145 D N -1.365 119.028 120.400 -0.012 0.000 2.980 145 D HA -0.166 4.474 4.640 0.000 0.000 0.218 145 D C -0.568 175.689 176.300 -0.071 0.000 1.225 145 D CA 0.575 54.556 54.000 -0.031 0.000 0.804 145 D CB -0.959 39.800 40.800 -0.068 0.000 0.906 145 D HN 0.398 nan 8.370 nan 0.000 0.396 146 F N 0.015 119.925 119.950 -0.067 0.000 2.695 146 F HA 0.238 4.765 4.527 0.000 0.000 0.301 146 F C 2.333 178.108 175.800 -0.041 0.000 1.182 146 F CA 0.440 58.359 58.000 -0.135 0.000 1.412 146 F CB 0.124 39.122 39.000 -0.004 0.000 1.056 146 F HN 0.347 nan 8.300 nan 0.000 0.522 147 G N -0.491 108.395 108.800 0.143 0.000 2.498 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 147 G C 1.365 176.308 174.900 0.073 0.000 1.119 147 G CA 0.570 45.833 45.100 0.271 0.000 0.766 147 G HN 0.391 nan 8.290 nan 0.000 0.552 148 L N 0.201 121.397 121.223 -0.045 0.000 2.858 148 L HA 0.598 4.939 4.340 0.000 0.000 0.251 148 L C 1.488 178.318 176.870 -0.066 0.000 1.149 148 L CA -0.073 54.733 54.840 -0.057 0.000 0.955 148 L CB 0.365 42.392 42.059 -0.055 0.000 1.289 148 L HN 0.154 nan 8.230 nan 0.000 0.542 149 A N 0.635 123.406 122.820 -0.082 0.000 2.425 149 A HA 0.541 4.861 4.320 0.000 0.000 0.242 149 A C 0.309 177.918 177.584 0.041 0.000 1.077 149 A CA -0.015 52.026 52.037 0.006 0.000 0.781 149 A CB 0.206 19.301 19.000 0.158 0.000 1.020 149 A HN 0.472 nan 8.150 nan 0.000 0.494 150 R N -0.155 120.373 120.500 0.047 0.000 2.781 150 R HA 0.714 5.054 4.340 0.000 0.000 0.269 150 R C -0.880 175.421 176.300 0.002 0.000 1.025 150 R CA -0.091 56.001 56.100 -0.014 0.000 0.914 150 R CB 1.380 31.610 30.300 -0.117 0.000 1.236 150 R HN 1.018 nan 8.270 nan 0.000 0.465 151 A N 2.300 125.085 122.820 -0.058 0.000 2.279 151 A HA 0.505 4.825 4.320 0.000 0.000 0.306 151 A C -0.448 177.061 177.584 -0.125 0.000 1.300 151 A CA -0.772 51.209 52.037 -0.093 0.000 0.925 151 A CB -0.487 18.459 19.000 -0.092 0.000 1.152 151 A HN 0.569 nan 8.150 nan 0.000 0.544 152 F N 1.997 121.878 119.950 -0.116 0.000 2.368 152 F HA 0.814 5.341 4.527 0.000 0.000 0.315 152 F C 0.616 176.440 175.800 0.039 0.000 1.145 152 F CA -0.604 57.351 58.000 -0.075 0.000 1.095 152 F CB 0.611 39.608 39.000 -0.004 0.000 1.286 152 F HN 0.556 nan 8.300 nan 0.000 0.530 153 G N -0.213 108.812 108.800 0.374 0.000 2.537 153 G HA2 0.585 4.545 3.960 0.000 0.000 0.323 153 G HA3 0.585 4.545 3.960 0.000 0.000 0.323 153 G C -1.927 173.138 174.900 0.275 0.000 1.207 153 G CA -1.050 44.164 45.100 0.191 0.000 0.976 153 G HN 0.682 nan 8.290 nan 0.000 0.487 154 V N 2.662 122.656 119.914 0.134 0.000 2.350 154 V HA 0.390 4.510 4.120 0.000 0.000 0.285 154 V C -1.469 174.645 176.094 0.033 0.000 1.014 154 V CA -0.977 61.388 62.300 0.108 0.000 0.831 154 V CB 0.949 32.826 31.823 0.089 0.000 1.000 154 V HN 0.793 nan 8.190 nan 0.000 0.433 155 P HA 0.438 nan 4.420 nan 0.000 0.276 155 P C -0.178 177.103 177.300 -0.032 0.000 1.252 155 P CA -0.306 62.770 63.100 -0.041 0.000 0.802 155 P CB 1.238 32.854 31.700 -0.140 0.000 1.035 156 V N -0.199 119.677 119.914 -0.063 0.000 3.139 156 V HA 0.273 4.393 4.120 0.000 0.000 0.307 156 V C 0.571 176.502 176.094 -0.273 0.000 1.095 156 V CA -0.288 61.971 62.300 -0.068 0.000 1.160 156 V CB -0.128 31.628 31.823 -0.112 0.000 1.003 156 V HN 0.884 nan 8.190 nan 0.000 0.489 157 R N 1.672 121.914 120.500 -0.430 0.000 3.006 157 R HA 0.630 4.970 4.340 0.000 0.000 0.235 157 R C -0.274 175.669 176.300 -0.594 0.000 1.362 157 R CA -0.647 55.294 56.100 -0.265 0.000 1.067 157 R CB 0.310 30.533 30.300 -0.127 0.000 1.396 157 R HN 0.617 nan 8.270 nan 0.000 0.504 158 T N 1.413 115.793 114.554 -0.289 0.000 2.902 158 T HA 0.133 4.483 4.350 0.000 0.000 0.301 158 T C -0.815 173.667 174.700 -0.364 0.000 1.012 158 T CA 0.473 62.364 62.100 -0.348 0.000 1.151 158 T CB -0.158 68.571 68.868 -0.232 0.000 0.946 158 T HN 0.246 nan 8.240 nan 0.000 0.542 162 E N 2.743 122.943 120.200 0.001 0.000 1.972 162 E HA 0.281 4.631 4.350 0.000 0.000 0.292 162 E C -0.184 176.368 176.600 -0.080 0.000 1.193 162 E CA -0.032 56.328 56.400 -0.068 0.000 1.228 162 E CB 0.638 30.349 29.700 0.019 0.000 1.167 162 E HN 0.315 nan 8.360 nan 0.000 0.479 163 V N -2.234 117.579 119.914 -0.169 0.000 2.962 163 V HA 0.690 4.810 4.120 0.000 0.000 0.313 163 V C -0.209 175.810 176.094 -0.125 0.000 1.099 163 V CA -1.534 60.696 62.300 -0.116 0.000 0.971 163 V CB 1.854 33.618 31.823 -0.098 0.000 1.028 163 V HN 0.127 nan 8.190 nan 0.000 0.430 164 V N 0.394 120.284 119.914 -0.041 0.000 3.565 164 V HA -0.169 3.951 4.120 0.000 0.000 0.508 164 V C 0.603 176.717 176.094 0.035 0.000 0.682 164 V CA 0.799 63.114 62.300 0.024 0.000 2.059 164 V CB -2.033 29.822 31.823 0.053 0.000 2.484 164 V HN 1.418 nan 8.190 nan 0.000 0.510 165 T N 5.861 120.464 114.554 0.082 0.000 2.934 165 T HA 0.141 4.491 4.350 0.000 0.000 0.321 165 T C 1.109 175.891 174.700 0.137 0.000 1.080 165 T CA 0.425 62.576 62.100 0.086 0.000 1.132 165 T CB 0.549 69.487 68.868 0.118 0.000 1.039 165 T HN 0.936 nan 8.240 nan 0.000 0.543 166 L N 2.156 123.414 121.223 0.057 0.000 1.963 166 L HA -0.106 4.234 4.340 0.000 0.000 0.220 166 L C 1.994 179.003 176.870 0.232 0.000 1.076 166 L CA 1.990 56.898 54.840 0.113 0.000 0.772 166 L CB -0.955 41.176 42.059 0.120 0.000 0.892 166 L HN 0.794 nan 8.230 nan 0.000 0.435 167 W N -0.998 120.235 121.300 -0.111 0.000 2.316 167 W HA -0.242 4.418 4.660 0.000 0.000 0.279 167 W C 2.004 178.257 176.519 -0.445 0.000 1.208 167 W CA 1.246 58.374 57.345 -0.361 0.000 1.182 167 W CB -1.176 27.872 29.460 -0.687 0.000 1.134 167 W HN 0.355 nan 8.180 nan 0.000 0.560 168 Y N -1.952 118.599 120.300 0.418 0.000 2.527 168 Y HA 0.287 4.837 4.550 0.000 0.000 0.247 168 Y C 1.160 177.290 175.900 0.383 0.000 1.138 168 Y CA -1.042 57.299 58.100 0.402 0.000 1.228 168 Y CB -0.465 38.155 38.460 0.267 0.000 1.252 168 Y HN -0.360 nan 8.280 nan 0.000 0.531 169 R N 2.161 122.836 120.500 0.292 0.000 2.421 169 R HA 0.431 4.771 4.340 0.000 0.000 0.305 169 R C 0.381 176.537 176.300 -0.240 0.000 1.039 169 R CA -0.047 56.077 56.100 0.040 0.000 1.003 169 R CB 0.275 30.549 30.300 -0.044 0.000 0.959 169 R HN 0.252 nan 8.270 nan 0.000 0.427 170 A N 6.311 128.833 122.820 -0.497 0.000 2.448 170 A HA 0.156 4.476 4.320 0.000 0.000 0.239 170 A C -1.594 175.485 177.584 -0.841 0.000 1.080 170 A CA -1.173 50.146 52.037 -1.196 0.000 0.779 170 A CB 0.021 18.688 19.000 -0.555 0.000 1.026 170 A HN 0.655 nan 8.150 nan 0.000 0.499 171 P HA -0.181 nan 4.420 nan 0.000 0.216 171 P C 1.265 178.430 177.300 -0.226 0.000 1.150 171 P CA 1.585 64.419 63.100 -0.443 0.000 0.837 171 P CB 0.038 31.589 31.700 -0.248 0.000 0.786 172 E N 0.192 120.280 120.200 -0.187 0.000 2.268 172 E HA -0.129 4.221 4.350 0.000 0.000 0.195 172 E C 1.870 178.433 176.600 -0.063 0.000 0.995 172 E CA 1.038 57.399 56.400 -0.065 0.000 0.836 172 E CB -1.108 28.596 29.700 0.006 0.000 0.763 172 E HN 0.289 nan 8.360 nan 0.000 0.491 173 I N 1.066 121.538 120.570 -0.163 0.000 2.162 173 I HA -0.220 3.950 4.170 0.000 0.000 0.238 173 I C 2.636 178.711 176.117 -0.069 0.000 1.076 173 I CA 0.769 61.959 61.300 -0.183 0.000 1.353 173 I CB -0.343 37.442 38.000 -0.358 0.000 1.063 173 I HN -0.014 nan 8.210 nan 0.000 0.408 174 L N 0.366 121.514 121.223 -0.125 0.000 2.351 174 L HA -0.197 4.143 4.340 0.000 0.000 0.220 174 L C 1.930 178.791 176.870 -0.016 0.000 1.127 174 L CA 1.155 55.949 54.840 -0.076 0.000 0.786 174 L CB -0.329 41.640 42.059 -0.150 0.000 0.914 174 L HN 0.328 nan 8.230 nan 0.000 0.443 175 L N -1.062 120.156 121.223 -0.008 0.000 2.693 175 L HA 0.267 4.607 4.340 0.000 0.000 0.235 175 L C 1.327 178.204 176.870 0.012 0.000 1.127 175 L CA 0.158 54.999 54.840 0.001 0.000 0.914 175 L CB 0.183 42.241 42.059 -0.002 0.000 1.193 175 L HN 0.298 nan 8.230 nan 0.000 0.502 176 G N 0.114 108.954 108.800 0.066 0.000 2.249 176 G HA2 -0.291 3.669 3.960 0.000 0.000 0.273 176 G HA3 -0.291 3.669 3.960 0.000 0.000 0.273 176 G C 0.360 175.257 174.900 -0.005 0.000 1.036 176 G CA 0.074 45.178 45.100 0.006 0.000 0.824 176 G HN 0.342 nan 8.290 nan 0.000 0.504 177 C N -0.240 119.081 119.300 0.035 0.000 2.634 177 C HA 0.189 4.649 4.460 0.000 0.000 0.417 177 C C 2.340 177.316 174.990 -0.023 0.000 1.334 177 C CA 0.700 59.727 59.018 0.014 0.000 1.829 177 C CB 0.701 28.474 27.740 0.055 0.000 2.665 177 C HN 0.771 nan 8.230 nan 0.000 0.614 178 K N 1.558 121.869 120.400 -0.147 0.000 2.000 178 K HA -0.171 4.149 4.320 0.000 0.000 0.218 178 K C -0.154 176.186 176.600 -0.432 0.000 1.053 178 K CA 1.911 57.968 56.287 -0.384 0.000 0.946 178 K CB -0.126 31.993 32.500 -0.635 0.000 0.723 178 K HN 0.722 nan 8.250 nan 0.000 0.446 179 Y N -0.895 119.394 120.300 -0.018 0.000 2.457 179 Y HA 0.339 4.889 4.550 0.000 0.000 0.333 179 Y C -0.276 175.655 175.900 0.051 0.000 1.119 179 Y CA -1.103 56.951 58.100 -0.077 0.000 1.143 179 Y CB 1.245 39.634 38.460 -0.118 0.000 1.230 179 Y HN 0.113 nan 8.280 nan 0.000 0.469 180 Y N -1.641 118.728 120.300 0.115 0.000 2.655 180 Y HA 0.852 5.402 4.550 0.000 0.000 0.336 180 Y C -0.622 175.299 175.900 0.034 0.000 1.154 180 Y CA -1.122 57.017 58.100 0.064 0.000 1.055 180 Y CB 1.728 40.220 38.460 0.054 0.000 1.295 180 Y HN 0.606 nan 8.280 nan 0.000 0.465 181 S N -1.109 114.677 115.700 0.144 0.000 3.127 181 S HA 0.215 4.685 4.470 0.000 0.000 0.314 181 S C 0.791 175.325 174.600 -0.111 0.000 1.238 181 S CA -0.027 58.101 58.200 -0.120 0.000 1.074 181 S CB 0.348 63.382 63.200 -0.277 0.000 1.417 181 S HN 1.263 nan 8.310 nan 0.000 0.597 182 T N 1.035 115.352 114.554 -0.395 0.000 2.760 182 T HA -0.137 4.213 4.350 0.000 0.000 0.269 182 T C 1.781 176.419 174.700 -0.104 0.000 1.047 182 T CA 2.042 63.830 62.100 -0.520 0.000 1.139 182 T CB -1.076 67.319 68.868 -0.789 0.000 0.855 182 T HN 0.885 nan 8.240 nan 0.000 0.471 183 A N 1.672 124.489 122.820 -0.005 0.000 2.024 183 A HA 0.025 4.345 4.320 0.000 0.000 0.220 183 A C 2.747 180.450 177.584 0.199 0.000 1.164 183 A CA 1.956 54.065 52.037 0.120 0.000 0.643 183 A CB -1.138 17.929 19.000 0.112 0.000 0.806 183 A HN 0.978 nan 8.150 nan 0.000 0.451 184 V N -2.333 117.686 119.914 0.176 0.000 2.515 184 V HA -0.170 3.950 4.120 0.000 0.000 0.250 184 V C 1.693 177.939 176.094 0.254 0.000 1.058 184 V CA 2.338 64.748 62.300 0.182 0.000 1.064 184 V CB -0.713 31.163 31.823 0.089 0.000 0.675 184 V HN 0.392 nan 8.190 nan 0.000 0.461 185 D N 0.542 121.096 120.400 0.258 0.000 2.149 185 D HA -0.033 4.607 4.640 0.000 0.000 0.201 185 D C 2.233 178.691 176.300 0.262 0.000 0.972 185 D CA 1.359 55.525 54.000 0.276 0.000 0.835 185 D CB -0.012 41.025 40.800 0.394 0.000 0.966 185 D HN 0.414 nan 8.370 nan 0.000 0.476 186 I N 0.571 121.315 120.570 0.289 0.000 2.252 186 I HA -0.221 3.949 4.170 0.000 0.000 0.245 186 I C 2.417 178.689 176.117 0.258 0.000 1.102 186 I CA 0.719 62.166 61.300 0.246 0.000 1.385 186 I CB -1.105 37.038 38.000 0.238 0.000 1.064 186 I HN 0.278 nan 8.210 nan 0.000 0.414 187 W N 2.331 123.720 121.300 0.148 0.000 2.317 187 W HA -0.284 4.376 4.660 0.000 0.000 0.318 187 W C 2.602 179.238 176.519 0.195 0.000 1.227 187 W CA 2.239 59.679 57.345 0.159 0.000 1.269 187 W CB -0.411 29.132 29.460 0.139 0.000 1.155 187 W HN 0.127 nan 8.180 nan 0.000 0.484 188 S N 1.404 117.364 115.700 0.434 0.000 2.365 188 S HA -0.238 4.232 4.470 0.000 0.000 0.225 188 S C 1.992 176.700 174.600 0.180 0.000 1.039 188 S CA 1.708 60.121 58.200 0.354 0.000 1.033 188 S CB -0.949 62.411 63.200 0.266 0.000 0.887 188 S HN 0.296 nan 8.310 nan 0.000 0.447 189 L N 1.012 122.307 121.223 0.120 0.000 2.083 189 L HA -0.102 4.238 4.340 0.000 0.000 0.209 189 L C 2.757 179.688 176.870 0.102 0.000 1.083 189 L CA 1.219 56.110 54.840 0.084 0.000 0.752 189 L CB -1.189 40.909 42.059 0.066 0.000 0.899 189 L HN 0.469 nan 8.230 nan 0.000 0.433 190 G N -0.693 108.133 108.800 0.043 0.000 2.476 190 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 190 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 190 G C 1.581 176.435 174.900 -0.077 0.000 1.164 190 G CA 1.078 46.161 45.100 -0.029 0.000 0.768 190 G HN 0.452 nan 8.290 nan 0.000 0.560 191 C N 0.174 119.405 119.300 -0.114 0.000 2.440 191 C HA 0.131 4.591 4.460 0.000 0.000 0.278 191 C C 2.804 177.845 174.990 0.084 0.000 1.295 191 C CA 0.264 59.252 59.018 -0.049 0.000 1.738 191 C CB -0.966 26.856 27.740 0.137 0.000 1.987 191 C HN 0.459 nan 8.230 nan 0.000 0.492 192 I N 0.102 120.777 120.570 0.175 0.000 2.353 192 I HA -0.150 4.020 4.170 0.000 0.000 0.248 192 I C 2.440 178.683 176.117 0.209 0.000 1.119 192 I CA 1.211 62.619 61.300 0.181 0.000 1.417 192 I CB -0.473 37.587 38.000 0.100 0.000 1.078 192 I HN 0.234 nan 8.210 nan 0.000 0.421 193 F N 2.293 122.256 119.950 0.021 0.000 2.069 193 F HA -0.258 4.269 4.527 0.000 0.000 0.298 193 F C 2.472 178.257 175.800 -0.026 0.000 1.113 193 F CA 1.418 59.429 58.000 0.018 0.000 1.214 193 F CB -0.922 38.069 39.000 -0.016 0.000 0.978 193 F HN 0.037 nan 8.300 nan 0.000 0.474 194 A N -0.079 122.623 122.820 -0.196 0.000 1.908 194 A HA -0.272 4.048 4.320 0.000 0.000 0.218 194 A C 2.294 179.771 177.584 -0.177 0.000 1.181 194 A CA 1.878 53.714 52.037 -0.335 0.000 0.627 194 A CB -1.140 17.639 19.000 -0.368 0.000 0.818 194 A HN 0.582 nan 8.150 nan 0.000 0.445 195 E N -0.889 119.270 120.200 -0.069 0.000 2.150 195 E HA -0.151 4.199 4.350 0.000 0.000 0.193 195 E C 1.999 178.622 176.600 0.038 0.000 0.985 195 E CA 1.033 57.426 56.400 -0.011 0.000 0.814 195 E CB -0.172 29.575 29.700 0.077 0.000 0.752 195 E HN 0.670 nan 8.360 nan 0.000 0.466 196 M N -0.175 119.484 119.600 0.099 0.000 2.229 196 M HA -0.149 4.331 4.480 0.000 0.000 0.264 196 M C 2.122 178.469 176.300 0.078 0.000 1.063 196 M CA 0.913 56.300 55.300 0.145 0.000 1.114 196 M CB 0.183 32.943 32.600 0.267 0.000 1.387 196 M HN 0.092 nan 8.290 nan 0.000 0.420 197 V N -0.371 119.551 119.914 0.014 0.000 2.379 197 V HA -0.195 3.925 4.120 0.000 0.000 0.245 197 V C 2.484 178.543 176.094 -0.058 0.000 1.044 197 V CA 2.219 64.497 62.300 -0.037 0.000 1.036 197 V CB -1.362 30.382 31.823 -0.132 0.000 0.664 197 V HN 0.605 nan 8.190 nan 0.000 0.453 198 T N -2.946 111.559 114.554 -0.081 0.000 3.054 198 T HA 0.009 4.359 4.350 0.000 0.000 0.259 198 T C 1.389 176.053 174.700 -0.060 0.000 1.092 198 T CA 0.685 62.735 62.100 -0.083 0.000 1.121 198 T CB -0.056 68.741 68.868 -0.117 0.000 0.912 198 T HN 0.408 nan 8.240 nan 0.000 0.489 199 R N 0.262 120.739 120.500 -0.038 0.000 3.884 199 R HA -0.167 4.173 4.340 0.000 0.000 0.464 199 R C 0.125 176.416 176.300 -0.015 0.000 0.963 199 R CA 1.592 57.678 56.100 -0.023 0.000 1.408 199 R CB -1.604 28.669 30.300 -0.045 0.000 2.054 199 R HN 0.773 nan 8.270 nan 0.000 0.522 200 R N 0.292 120.766 120.500 -0.043 0.000 2.711 200 R HA 0.795 5.135 4.340 0.000 0.000 0.284 200 R C -0.292 175.952 176.300 -0.094 0.000 0.968 200 R CA -0.300 55.767 56.100 -0.055 0.000 0.924 200 R CB 1.544 31.796 30.300 -0.080 0.000 1.162 200 R HN 0.052 nan 8.270 nan 0.000 0.465 201 A N 2.372 125.126 122.820 -0.110 0.000 2.520 201 A HA 0.047 4.367 4.320 0.000 0.000 0.235 201 A C 0.789 178.168 177.584 -0.342 0.000 1.065 201 A CA -0.536 51.393 52.037 -0.180 0.000 0.764 201 A CB 0.240 19.060 19.000 -0.300 0.000 1.002 201 A HN 0.809 nan 8.150 nan 0.000 0.502 202 L N 1.389 122.356 121.223 -0.427 0.000 2.023 202 L HA 0.189 4.530 4.340 0.000 0.000 0.205 202 L C 0.125 176.461 176.870 -0.892 0.000 1.073 202 L CA 1.817 56.214 54.840 -0.738 0.000 0.745 202 L CB -0.333 41.133 42.059 -0.988 0.000 0.900 202 L HN 0.605 nan 8.230 nan 0.000 0.435 203 F N 0.974 120.742 119.950 -0.304 0.000 2.564 203 F HA 0.408 4.935 4.527 0.000 0.000 0.361 203 F C -2.118 173.301 175.800 -0.635 0.000 1.161 203 F CA -2.624 55.184 58.000 -0.319 0.000 1.198 203 F CB 0.280 39.201 39.000 -0.131 0.000 1.424 203 F HN 0.003 nan 8.300 nan 0.000 0.517 204 P HA 0.164 nan 4.420 nan 0.000 0.219 204 P C 0.667 177.546 177.300 -0.701 0.000 1.832 204 P CA 0.116 62.286 63.100 -1.551 0.000 1.014 204 P CB 0.358 31.287 31.700 -1.285 0.000 1.939 205 G N 1.323 109.917 108.800 -0.343 0.000 2.559 205 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 205 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 205 G C 0.463 175.472 174.900 0.181 0.000 1.266 205 G CA -0.238 44.859 45.100 -0.004 0.000 0.847 205 G HN 0.228 nan 8.290 nan 0.000 0.583 206 D N -0.876 119.581 120.400 0.095 0.000 2.360 206 D HA 0.115 4.755 4.640 0.000 0.000 0.210 206 D C 1.102 177.440 176.300 0.063 0.000 1.047 206 D CA 1.044 55.108 54.000 0.106 0.000 0.854 206 D CB 0.513 41.346 40.800 0.055 0.000 0.936 206 D HN 0.495 nan 8.370 nan 0.000 0.514 207 S N -1.298 114.419 115.700 0.029 0.000 2.636 207 S HA 0.203 4.673 4.470 0.000 0.000 0.266 207 S C 0.569 175.140 174.600 -0.048 0.000 1.147 207 S CA -0.815 57.375 58.200 -0.016 0.000 0.815 207 S CB 1.775 64.945 63.200 -0.050 0.000 1.119 207 S HN -0.161 nan 8.310 nan 0.000 0.470 208 E N -0.039 120.121 120.200 -0.067 0.000 2.077 208 E HA -0.120 4.230 4.350 0.000 0.000 0.193 208 E C 1.704 178.198 176.600 -0.176 0.000 0.989 208 E CA 1.445 57.789 56.400 -0.094 0.000 0.800 208 E CB -0.293 29.365 29.700 -0.070 0.000 0.746 208 E HN 0.546 nan 8.360 nan 0.000 0.452 209 I N 1.854 122.283 120.570 -0.235 0.000 2.179 209 I HA -0.252 3.918 4.170 0.000 0.000 0.242 209 I C 1.931 177.729 176.117 -0.531 0.000 1.088 209 I CA 1.710 62.748 61.300 -0.436 0.000 1.357 209 I CB -0.123 37.587 38.000 -0.483 0.000 1.051 209 I HN -0.042 nan 8.210 nan 0.000 0.409 210 D N -0.672 119.534 120.400 -0.322 0.000 2.144 210 D HA -0.270 4.370 4.640 0.000 0.000 0.199 210 D C 2.149 178.376 176.300 -0.122 0.000 0.984 210 D CA 1.119 55.000 54.000 -0.199 0.000 0.834 210 D CB -0.062 40.682 40.800 -0.093 0.000 0.955 210 D HN 0.360 nan 8.370 nan 0.000 0.465 211 Q N 0.020 119.747 119.800 -0.121 0.000 2.050 211 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 211 Q C 2.173 178.056 176.000 -0.196 0.000 0.980 211 Q CA 1.287 57.028 55.803 -0.102 0.000 0.840 211 Q CB -0.459 28.244 28.738 -0.059 0.000 0.898 211 Q HN 0.396 nan 8.270 nan 0.000 0.424 212 L N -0.717 120.338 121.223 -0.279 0.000 1.955 212 L HA -0.210 4.130 4.340 0.000 0.000 0.213 212 L C 2.211 178.825 176.870 -0.428 0.000 1.072 212 L CA 1.431 55.983 54.840 -0.479 0.000 0.755 212 L CB -0.633 41.131 42.059 -0.492 0.000 0.888 212 L HN 0.280 nan 8.230 nan 0.000 0.432 213 F N 0.389 120.119 119.950 -0.367 0.000 2.115 213 F HA -0.272 4.255 4.527 0.000 0.000 0.300 213 F C 2.773 178.540 175.800 -0.055 0.000 1.092 213 F CA 1.369 59.289 58.000 -0.134 0.000 1.245 213 F CB -1.018 37.957 39.000 -0.041 0.000 0.995 213 F HN 0.058 nan 8.300 nan 0.000 0.481 214 R N -0.086 120.483 120.500 0.115 0.000 2.081 214 R HA -0.148 4.192 4.340 0.000 0.000 0.235 214 R C 2.305 178.639 176.300 0.055 0.000 1.131 214 R CA 1.579 57.741 56.100 0.104 0.000 0.960 214 R CB -0.531 29.828 30.300 0.099 0.000 0.856 214 R HN 0.283 nan 8.270 nan 0.000 0.436 215 I N -0.175 120.265 120.570 -0.215 0.000 2.202 215 I HA -0.248 3.922 4.170 0.000 0.000 0.242 215 I C 1.747 177.958 176.117 0.157 0.000 1.091 215 I CA 0.973 62.044 61.300 -0.382 0.000 1.368 215 I CB -0.216 37.502 38.000 -0.470 0.000 1.058 215 I HN 0.041 nan 8.210 nan 0.000 0.410 216 F N 1.738 121.747 119.950 0.099 0.000 2.202 216 F HA -0.184 4.343 4.527 0.000 0.000 0.301 216 F C 2.692 178.542 175.800 0.084 0.000 1.082 216 F CA 1.315 59.394 58.000 0.133 0.000 1.313 216 F CB -1.007 38.022 39.000 0.047 0.000 1.024 216 F HN 0.210 nan 8.300 nan 0.000 0.495 217 R N -0.557 120.096 120.500 0.255 0.000 2.093 217 R HA -0.054 4.286 4.340 0.000 0.000 0.224 217 R C 1.725 178.106 176.300 0.135 0.000 1.101 217 R CA 1.778 57.965 56.100 0.146 0.000 0.979 217 R CB -1.255 29.110 30.300 0.110 0.000 0.877 217 R HN 0.121 nan 8.270 nan 0.000 0.441 218 T N 2.101 116.764 114.554 0.181 0.000 2.735 218 T HA 0.081 4.431 4.350 0.000 0.000 0.256 218 T C 2.010 176.793 174.700 0.139 0.000 1.042 218 T CA 1.089 63.294 62.100 0.175 0.000 1.147 218 T CB -0.118 68.951 68.868 0.337 0.000 0.865 218 T HN 0.078 nan 8.240 nan 0.000 0.421 219 L N 0.248 121.570 121.223 0.165 0.000 2.131 219 L HA 0.258 4.598 4.340 0.000 0.000 0.206 219 L C 1.481 178.425 176.870 0.124 0.000 1.087 219 L CA 0.651 55.535 54.840 0.072 0.000 0.767 219 L CB -0.656 41.347 42.059 -0.093 0.000 0.917 219 L HN 0.578 nan 8.230 nan 0.000 0.441 253 P HA -0.036 nan 4.420 nan 0.000 0.215 253 P C -1.152 176.100 177.300 -0.079 0.000 1.157 253 P CA 1.523 64.569 63.100 -0.089 0.000 0.868 253 P CB -0.576 31.080 31.700 -0.073 0.000 0.788 254 P HA -0.007 nan 4.420 nan 0.000 0.230 254 P C 0.276 177.547 177.300 -0.049 0.000 1.158 254 P CA 0.414 63.480 63.100 -0.056 0.000 0.769 254 P CB -0.126 31.543 31.700 -0.052 0.000 0.807 255 L N 1.083 122.255 121.223 -0.084 0.000 2.395 255 L HA 0.183 4.523 4.340 0.000 0.000 0.269 255 L C 0.547 177.387 176.870 -0.050 0.000 1.133 255 L CA -0.400 54.390 54.840 -0.082 0.000 0.812 255 L CB 0.257 42.193 42.059 -0.205 0.000 1.125 255 L HN -0.097 nan 8.230 nan 0.000 0.452 256 D N 1.139 121.541 120.400 0.002 0.000 2.440 256 D HA 0.019 4.659 4.640 0.000 0.000 0.269 256 D C 0.724 177.021 176.300 -0.005 0.000 1.249 256 D CA -0.222 53.792 54.000 0.024 0.000 1.055 256 D CB 0.131 40.985 40.800 0.090 0.000 1.104 256 D HN 0.637 nan 8.370 nan 0.000 0.561 257 E N -0.775 119.438 120.200 0.021 0.000 2.072 257 E HA -0.207 4.143 4.350 0.000 0.000 0.191 257 E C 1.001 177.620 176.600 0.033 0.000 0.985 257 E CA 0.944 57.354 56.400 0.016 0.000 0.801 257 E CB 0.053 29.770 29.700 0.028 0.000 0.750 257 E HN 0.336 nan 8.360 nan 0.000 0.452 258 D N -0.072 120.384 120.400 0.093 0.000 2.084 258 D HA -0.113 4.527 4.640 0.000 0.000 0.194 258 D C 1.837 178.084 176.300 -0.088 0.000 0.990 258 D CA 1.357 55.459 54.000 0.171 0.000 0.826 258 D CB -0.775 40.237 40.800 0.353 0.000 0.971 258 D HN 0.354 nan 8.370 nan 0.000 0.453 259 G N 1.104 109.730 108.800 -0.289 0.000 2.553 259 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 259 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 259 G C 1.698 176.346 174.900 -0.420 0.000 1.195 259 G CA 0.969 45.624 45.100 -0.742 0.000 0.779 259 G HN 0.252 nan 8.290 nan 0.000 0.577 260 R N 0.244 120.592 120.500 -0.254 0.000 2.105 260 R HA -0.076 4.264 4.340 0.000 0.000 0.239 260 R C 3.019 179.238 176.300 -0.135 0.000 1.135 260 R CA 1.493 57.475 56.100 -0.197 0.000 0.967 260 R CB -0.482 29.738 30.300 -0.133 0.000 0.861 260 R HN 0.487 nan 8.270 nan 0.000 0.442 261 S N 1.094 116.747 115.700 -0.078 0.000 2.356 261 S HA -0.149 4.321 4.470 0.000 0.000 0.223 261 S C 1.966 176.556 174.600 -0.017 0.000 1.032 261 S CA 1.152 59.366 58.200 0.022 0.000 1.005 261 S CB -0.163 63.139 63.200 0.169 0.000 0.867 261 S HN 0.263 nan 8.310 nan 0.000 0.449 262 L N 1.045 122.096 121.223 -0.286 0.000 2.056 262 L HA 0.157 4.497 4.340 0.000 0.000 0.207 262 L C 2.234 179.032 176.870 -0.120 0.000 1.078 262 L CA 1.638 56.212 54.840 -0.442 0.000 0.749 262 L CB -1.058 40.439 42.059 -0.937 0.000 0.901 262 L HN 0.447 nan 8.230 nan 0.000 0.433 263 L N -0.384 120.801 121.223 -0.063 0.000 2.042 263 L HA -0.198 4.142 4.340 0.000 0.000 0.210 263 L C 2.713 179.542 176.870 -0.070 0.000 1.076 263 L CA 2.240 57.062 54.840 -0.030 0.000 0.749 263 L CB -1.024 40.898 42.059 -0.228 0.000 0.893 263 L HN 0.600 nan 8.230 nan 0.000 0.432 264 S N -1.719 113.939 115.700 -0.069 0.000 2.402 264 S HA -0.216 4.254 4.470 0.000 0.000 0.229 264 S C 1.819 176.434 174.600 0.024 0.000 1.021 264 S CA 1.070 59.239 58.200 -0.051 0.000 0.974 264 S CB -0.596 62.576 63.200 -0.047 0.000 0.800 264 S HN 0.658 nan 8.310 nan 0.000 0.484 265 Q N 0.301 120.148 119.800 0.078 0.000 2.245 265 Q HA 0.204 4.544 4.340 0.000 0.000 0.201 265 Q C 2.082 178.181 176.000 0.164 0.000 0.955 265 Q CA 0.970 56.872 55.803 0.166 0.000 0.870 265 Q CB -0.294 28.545 28.738 0.168 0.000 0.945 265 Q HN 0.594 nan 8.270 nan 0.000 0.461 266 M N -0.132 119.528 119.600 0.099 0.000 2.419 266 M HA -0.017 4.463 4.480 0.000 0.000 0.264 266 M C 0.864 177.202 176.300 0.064 0.000 1.082 266 M CA 0.950 56.309 55.300 0.098 0.000 1.119 266 M CB 0.472 33.114 32.600 0.069 0.000 1.398 266 M HN 0.103 nan 8.290 nan 0.000 0.453 267 L N -0.963 120.250 121.223 -0.017 0.000 3.062 267 L HA 0.213 4.553 4.340 0.000 0.000 0.255 267 L C -0.041 176.920 176.870 0.153 0.000 1.274 267 L CA -0.427 54.324 54.840 -0.149 0.000 1.047 267 L CB -0.563 41.237 42.059 -0.432 0.000 1.402 267 L HN 0.149 nan 8.230 nan 0.000 0.550 268 H N -1.213 117.965 119.070 0.180 0.000 2.803 268 H HA -0.002 4.554 4.556 0.000 0.000 0.330 268 H C 0.743 176.227 175.328 0.259 0.000 1.057 268 H CA 0.171 56.315 56.048 0.159 0.000 1.458 268 H CB 0.811 30.664 29.762 0.152 0.000 1.470 268 H HN 0.073 nan 8.280 nan 0.000 0.560 269 Y N 1.305 121.816 120.300 0.352 0.000 2.114 269 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 269 Y C 1.361 177.422 175.900 0.269 0.000 1.165 269 Y CA 1.683 59.952 58.100 0.281 0.000 1.148 269 Y CB -0.225 38.340 38.460 0.176 0.000 0.972 269 Y HN 0.661 nan 8.280 nan 0.000 0.504 270 D N 0.119 120.855 120.400 0.560 0.000 2.339 270 D HA 0.052 4.692 4.640 0.000 0.000 0.256 270 D C -1.956 174.450 176.300 0.176 0.000 1.214 270 D CA -2.033 52.132 54.000 0.275 0.000 0.877 270 D CB 1.412 42.311 40.800 0.165 0.000 1.111 270 D HN 0.020 nan 8.370 nan 0.000 0.478 271 P HA -0.082 nan 4.420 nan 0.000 0.218 271 P C 0.769 178.103 177.300 0.057 0.000 1.149 271 P CA 0.765 63.935 63.100 0.116 0.000 0.817 271 P CB 0.391 32.150 31.700 0.099 0.000 0.785 272 N N -0.681 118.030 118.700 0.019 0.000 2.270 272 N HA -0.086 4.654 4.740 0.000 0.000 0.181 272 N C 1.397 176.871 175.510 -0.059 0.000 1.016 272 N CA 0.990 54.033 53.050 -0.012 0.000 0.870 272 N CB -0.418 38.063 38.487 -0.010 0.000 0.979 272 N HN 0.086 nan 8.380 nan 0.000 0.431 273 K N 0.702 121.002 120.400 -0.167 0.000 2.366 273 K HA 0.016 4.336 4.320 0.000 0.000 0.198 273 K C 0.711 177.172 176.600 -0.232 0.000 1.044 273 K CA 0.028 56.112 56.287 -0.337 0.000 0.973 273 K CB 0.035 32.008 32.500 -0.879 0.000 0.767 273 K HN 0.196 nan 8.250 nan 0.000 0.475 274 R N 1.519 121.978 120.500 -0.068 0.000 2.537 274 R HA 0.102 4.442 4.340 0.000 0.000 0.280 274 R C 0.037 176.400 176.300 0.105 0.000 1.058 274 R CA -0.089 56.078 56.100 0.112 0.000 1.057 274 R CB 0.186 30.609 30.300 0.204 0.000 0.973 274 R HN 0.041 nan 8.270 nan 0.000 0.438 275 I N 3.614 124.267 120.570 0.140 0.000 2.648 275 I HA -0.054 4.116 4.170 0.000 0.000 0.284 275 I C 0.284 176.489 176.117 0.146 0.000 1.153 275 I CA 0.387 61.771 61.300 0.140 0.000 1.426 275 I CB 0.822 38.921 38.000 0.165 0.000 1.381 275 I HN 0.821 nan 8.210 nan 0.000 0.571 276 S N 5.789 121.571 115.700 0.136 0.000 2.600 276 S HA 0.319 4.789 4.470 0.000 0.000 0.265 276 S C 1.090 175.789 174.600 0.165 0.000 1.325 276 S CA -0.196 58.096 58.200 0.152 0.000 1.002 276 S CB 1.593 64.872 63.200 0.132 0.000 0.921 276 S HN 0.793 nan 8.310 nan 0.000 0.554 277 A N 1.300 124.228 122.820 0.180 0.000 1.930 277 A HA -0.064 4.256 4.320 0.000 0.000 0.217 277 A C 2.179 179.821 177.584 0.097 0.000 1.175 277 A CA 1.579 53.688 52.037 0.120 0.000 0.627 277 A CB -0.815 18.221 19.000 0.061 0.000 0.815 277 A HN 0.925 nan 8.150 nan 0.000 0.443 278 K N -0.298 120.167 120.400 0.108 0.000 1.991 278 K HA -0.139 4.181 4.320 0.000 0.000 0.212 278 K C 2.254 178.925 176.600 0.119 0.000 1.049 278 K CA 1.357 57.701 56.287 0.095 0.000 0.932 278 K CB -0.362 32.195 32.500 0.096 0.000 0.717 278 K HN 0.364 nan 8.250 nan 0.000 0.441 279 A N 1.036 123.936 122.820 0.133 0.000 1.902 279 A HA -0.140 4.180 4.320 0.000 0.000 0.217 279 A C 2.321 180.033 177.584 0.213 0.000 1.181 279 A CA 2.036 54.164 52.037 0.152 0.000 0.623 279 A CB -0.889 18.192 19.000 0.135 0.000 0.818 279 A HN 0.517 nan 8.150 nan 0.000 0.443 280 A N -0.150 122.805 122.820 0.226 0.000 1.948 280 A HA -0.160 4.160 4.320 0.000 0.000 0.220 280 A C 2.107 179.963 177.584 0.454 0.000 1.177 280 A CA 1.683 53.911 52.037 0.319 0.000 0.636 280 A CB -0.714 18.441 19.000 0.257 0.000 0.815 280 A HN 0.515 nan 8.150 nan 0.000 0.449 281 L N -1.344 120.050 121.223 0.284 0.000 2.261 281 L HA -0.157 4.183 4.340 0.000 0.000 0.216 281 L C 2.319 179.437 176.870 0.413 0.000 1.114 281 L CA 0.880 55.873 54.840 0.254 0.000 0.777 281 L CB -0.282 41.816 42.059 0.066 0.000 0.910 281 L HN 0.443 nan 8.230 nan 0.000 0.440 282 A N -2.322 120.706 122.820 0.346 0.000 2.577 282 A HA 0.058 4.378 4.320 0.000 0.000 0.280 282 A C 0.362 178.117 177.584 0.285 0.000 1.331 282 A CA -0.323 51.882 52.037 0.281 0.000 0.935 282 A CB -0.588 18.518 19.000 0.177 0.000 1.082 282 A HN 0.231 nan 8.150 nan 0.000 0.525 283 H N 0.843 120.115 119.070 0.336 0.000 2.610 283 H HA 0.182 4.738 4.556 0.000 0.000 0.336 283 H C -1.827 173.595 175.328 0.157 0.000 1.087 283 H CA -1.503 54.675 56.048 0.216 0.000 1.405 283 H CB 1.460 31.325 29.762 0.173 0.000 1.460 283 H HN 0.026 nan 8.280 nan 0.000 0.538 284 P HA -0.206 nan 4.420 nan 0.000 0.220 284 P C 1.284 178.695 177.300 0.185 0.000 1.142 284 P CA 0.934 64.063 63.100 0.048 0.000 0.801 284 P CB -0.203 31.459 31.700 -0.063 0.000 0.764 285 F N -0.940 119.100 119.950 0.149 0.000 2.293 285 F HA -0.085 4.442 4.527 0.000 0.000 0.300 285 F C 1.463 177.090 175.800 -0.287 0.000 1.086 285 F CA 1.185 59.076 58.000 -0.181 0.000 1.375 285 F CB -0.489 38.198 39.000 -0.522 0.000 1.045 285 F HN -0.184 nan 8.300 nan 0.000 0.516 286 F N 0.736 120.690 119.950 0.007 0.000 2.727 286 F HA 0.084 4.611 4.527 0.000 0.000 0.302 286 F C 2.304 177.960 175.800 -0.241 0.000 1.097 286 F CA 0.197 58.059 58.000 -0.229 0.000 1.330 286 F CB -1.134 37.784 39.000 -0.138 0.000 1.084 286 F HN 0.128 nan 8.300 nan 0.000 0.578 287 Q N 0.784 120.587 119.800 0.005 0.000 2.112 287 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 287 Q C 0.492 176.446 176.000 -0.077 0.000 0.987 287 Q CA 2.108 57.898 55.803 -0.020 0.000 0.858 287 Q CB -0.753 27.983 28.738 -0.003 0.000 0.905 287 Q HN 0.416 nan 8.270 nan 0.000 0.420 288 D N 0.781 121.114 120.400 -0.112 0.000 2.427 288 D HA 0.091 4.731 4.640 0.000 0.000 0.224 288 D C 0.256 176.460 176.300 -0.161 0.000 1.157 288 D CA -0.451 53.478 54.000 -0.119 0.000 0.828 288 D CB 0.100 40.841 40.800 -0.099 0.000 0.974 288 D HN 0.111 nan 8.370 nan 0.000 0.498 289 V N 1.723 121.506 119.914 -0.219 0.000 2.617 289 V HA 0.221 4.341 4.120 0.000 0.000 0.304 289 V C 0.396 176.366 176.094 -0.206 0.000 1.040 289 V CA 0.794 62.932 62.300 -0.270 0.000 1.149 289 V CB 0.351 31.859 31.823 -0.524 0.000 0.914 289 V HN 0.564 nan 8.190 nan 0.000 0.487 290 T N 3.592 118.060 114.554 -0.142 0.000 2.807 290 T HA 0.508 4.858 4.350 0.000 0.000 0.277 290 T C -0.429 174.237 174.700 -0.058 0.000 1.006 290 T CA -0.900 61.146 62.100 -0.089 0.000 1.006 290 T CB 1.546 70.374 68.868 -0.066 0.000 1.274 290 T HN 0.597 nan 8.240 nan 0.000 0.569 291 K N 2.015 122.398 120.400 -0.029 0.000 2.562 291 K HA 0.418 4.738 4.320 0.000 0.000 0.206 291 K C -2.674 173.916 176.600 -0.018 0.000 1.033 291 K CA -1.807 54.477 56.287 -0.006 0.000 1.029 291 K CB 0.357 32.870 32.500 0.021 0.000 1.393 291 K HN 0.410 nan 8.250 nan 0.000 0.539 292 P HA 0.072 nan 4.420 nan 0.000 0.275 292 P C -0.610 176.669 177.300 -0.035 0.000 1.228 292 P CA -0.586 62.490 63.100 -0.040 0.000 0.786 292 P CB 1.028 32.692 31.700 -0.060 0.000 0.927 293 V N 5.107 125.015 119.914 -0.010 0.000 2.583 293 V HA 0.253 4.373 4.120 0.000 0.000 0.287 293 V C -1.428 174.674 176.094 0.014 0.000 1.051 293 V CA -0.964 61.337 62.300 0.002 0.000 1.010 293 V CB 0.590 32.419 31.823 0.010 0.000 0.988 293 V HN 0.707 nan 8.190 nan 0.000 0.478 294 P HA 0.256 nan 4.420 nan 0.000 0.284 294 P C -0.823 176.564 177.300 0.144 0.000 1.292 294 P CA -0.495 62.635 63.100 0.051 0.000 0.800 294 P CB 0.784 32.415 31.700 -0.115 0.000 1.188 295 H N 0.546 119.715 119.070 0.164 0.000 2.439 295 H HA 0.355 4.911 4.556 0.000 0.000 0.239 295 H C -0.284 175.160 175.328 0.195 0.000 1.432 295 H CA -0.291 55.848 56.048 0.151 0.000 1.373 295 H CB -0.306 29.538 29.762 0.136 0.000 1.463 295 H HN 0.212 nan 8.280 nan 0.000 0.530 296 L N 0.000 121.270 121.223 0.078 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.916 54.840 0.126 0.000 0.813 296 L CB 0.000 42.100 42.059 0.069 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502