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 2ywm_1_C DATA FIRST_RESID 2 DATA SEQUENCE LLNLDVRXQL KELAQKEFKE PVSIKLFSQA IGCESCQTAE ELLKETVEVI DATA SEQUENCE GEAVGQDKIK LDIYSPFTHK EETEKYGVDR VPTIVIEGDK DYGIRYIGLP DATA SEQUENCE AGLEFTTLIN GIFHVSQRKP QLSEKTLELL QVVDIPIEIW VFVTTSCGYC DATA SEQUENCE PSAAVXAWDF ALANDYITSK VIDASENQDL AEQFQVVGVP KIVINKGVAE DATA SEQUENCE FVGAQPENAF LGYIXAVYEK LKREKEQ 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.780 176.870 -0.150 0.000 1.165 2 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 2 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 3 L N 2.713 123.850 121.223 -0.144 0.000 2.255 3 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 3 L C -0.019 176.796 176.870 -0.091 0.000 1.046 3 L CA -0.560 54.183 54.840 -0.161 0.000 0.816 3 L CB 0.795 42.768 42.059 -0.143 0.000 1.197 3 L HN 0.334 nan 8.230 nan 0.000 0.427 4 N N 2.680 121.330 118.700 -0.083 0.000 2.327 4 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 4 N C 0.751 176.243 175.510 -0.031 0.000 1.281 4 N CA -0.662 52.358 53.050 -0.050 0.000 0.942 4 N CB 0.590 39.050 38.487 -0.045 0.000 1.199 4 N HN 0.385 nan 8.380 nan 0.000 0.532 5 L N -0.072 121.139 121.223 -0.020 0.000 1.990 5 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 5 L C 1.826 178.696 176.870 -0.001 0.000 1.072 5 L CA 2.278 57.113 54.840 -0.009 0.000 0.755 5 L CB -1.290 40.764 42.059 -0.008 0.000 0.889 5 L HN 0.882 nan 8.230 nan 0.000 0.432 6 D N -1.448 118.951 120.400 -0.001 0.000 2.218 6 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 6 D C 1.915 178.227 176.300 0.021 0.000 0.976 6 D CA 1.539 55.545 54.000 0.009 0.000 0.853 6 D CB -0.479 40.325 40.800 0.006 0.000 0.939 6 D HN 0.334 nan 8.370 nan 0.000 0.481 7 V N 0.730 120.652 119.914 0.012 0.000 2.379 7 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 7 V C 1.852 177.985 176.094 0.066 0.000 1.044 7 V CA 0.908 63.228 62.300 0.033 0.000 1.036 7 V CB -0.458 31.348 31.823 -0.029 0.000 0.664 7 V HN 0.138 nan 8.190 nan 0.000 0.453 11 L N 2.200 123.508 121.223 0.142 0.000 2.042 11 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 11 L C 2.101 179.066 176.870 0.159 0.000 1.076 11 L CA 2.757 57.710 54.840 0.189 0.000 0.749 11 L CB -0.591 41.596 42.059 0.214 0.000 0.893 11 L HN 0.407 nan 8.230 nan 0.000 0.432 12 K N -0.709 119.750 120.400 0.099 0.000 2.026 12 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 12 K C 2.165 178.787 176.600 0.037 0.000 1.048 12 K CA 1.650 57.973 56.287 0.060 0.000 0.929 12 K CB -0.347 32.173 32.500 0.034 0.000 0.713 12 K HN 0.466 nan 8.250 nan 0.000 0.439 13 E N 1.157 121.377 120.200 0.034 0.000 2.085 13 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 13 E C 2.088 178.678 176.600 -0.016 0.000 0.994 13 E CA 1.353 57.759 56.400 0.010 0.000 0.801 13 E CB -0.165 29.545 29.700 0.017 0.000 0.743 13 E HN 0.416 nan 8.360 nan 0.000 0.453 14 L N 0.375 121.601 121.223 0.005 0.000 2.017 14 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 14 L C 2.845 179.530 176.870 -0.309 0.000 1.073 14 L CA 1.223 56.014 54.840 -0.081 0.000 0.745 14 L CB -0.617 41.492 42.059 0.084 0.000 0.894 14 L HN 0.135 nan 8.230 nan 0.000 0.432 15 A N -0.340 122.393 122.820 -0.146 0.000 1.908 15 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 15 A C 2.212 179.729 177.584 -0.111 0.000 1.181 15 A CA 1.662 53.605 52.037 -0.155 0.000 0.627 15 A CB -0.518 18.568 19.000 0.142 0.000 0.818 15 A HN 0.504 nan 8.150 nan 0.000 0.445 16 Q N -0.762 118.999 119.800 -0.066 0.000 2.170 16 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 16 Q C 1.757 177.720 176.000 -0.061 0.000 0.976 16 Q CA 1.238 57.017 55.803 -0.041 0.000 0.858 16 Q CB -0.084 28.637 28.738 -0.028 0.000 0.907 16 Q HN 0.435 nan 8.270 nan 0.000 0.433 17 K N 0.523 120.857 120.400 -0.110 0.000 2.186 17 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 17 K C 1.378 177.884 176.600 -0.156 0.000 1.052 17 K CA 0.939 57.159 56.287 -0.112 0.000 0.965 17 K CB 0.336 32.774 32.500 -0.104 0.000 0.746 17 K HN 0.305 nan 8.250 nan 0.000 0.457 18 E N -0.878 119.147 120.200 -0.293 0.000 2.434 18 E HA 0.088 4.438 4.350 -0.000 0.000 0.207 18 E C -0.037 176.418 176.600 -0.242 0.000 0.929 18 E CA -0.422 55.772 56.400 -0.344 0.000 1.001 18 E CB 0.229 29.573 29.700 -0.593 0.000 1.016 18 E HN -0.022 nan 8.360 nan 0.000 0.502 19 F N 2.111 121.875 119.950 -0.309 0.000 2.545 19 F HA 0.024 4.551 4.527 -0.000 0.000 0.348 19 F C 1.146 176.932 175.800 -0.023 0.000 1.163 19 F CA 1.111 59.079 58.000 -0.052 0.000 1.331 19 F CB 0.643 39.661 39.000 0.031 0.000 1.138 19 F HN -0.243 nan 8.300 nan 0.000 0.602 20 K N 1.157 121.329 120.400 -0.381 0.000 2.904 20 K HA 0.182 4.502 4.320 -0.000 0.000 0.257 20 K C -0.378 176.126 176.600 -0.160 0.000 1.834 20 K CA -0.401 55.788 56.287 -0.162 0.000 1.045 20 K CB 0.243 32.646 32.500 -0.161 0.000 2.283 20 K HN 0.438 nan 8.250 nan 0.000 0.397 21 E N 2.012 122.069 120.200 -0.238 0.000 2.369 21 E HA 0.259 4.609 4.350 -0.000 0.000 0.255 21 E C -2.427 174.107 176.600 -0.109 0.000 1.172 21 E CA -2.091 54.245 56.400 -0.107 0.000 0.932 21 E CB 0.392 30.049 29.700 -0.072 0.000 1.040 21 E HN 0.202 nan 8.360 nan 0.000 0.454 22 P HA 0.055 nan 4.420 nan 0.000 0.269 22 P C -0.734 176.648 177.300 0.137 0.000 1.209 22 P CA 0.065 63.281 63.100 0.194 0.000 0.776 22 P CB 0.581 32.362 31.700 0.134 0.000 0.876 23 V N 1.847 121.908 119.914 0.245 0.000 2.656 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 23 V C -0.198 175.962 176.094 0.110 0.000 1.051 23 V CA -0.448 61.946 62.300 0.156 0.000 0.893 23 V CB 2.047 33.988 31.823 0.195 0.000 0.999 23 V HN 0.509 nan 8.190 nan 0.000 0.426 24 S N 5.383 121.115 115.700 0.054 0.000 2.498 24 S HA 0.732 5.202 4.470 -0.000 0.000 0.317 24 S C -0.872 173.715 174.600 -0.022 0.000 1.090 24 S CA -0.505 57.705 58.200 0.017 0.000 1.089 24 S CB 0.499 63.710 63.200 0.020 0.000 0.997 24 S HN 0.531 nan 8.310 nan 0.000 0.470 25 I N 4.589 125.130 120.570 -0.049 0.000 2.404 25 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 25 I C -0.170 175.874 176.117 -0.123 0.000 0.992 25 I CA -0.675 60.576 61.300 -0.082 0.000 1.149 25 I CB 1.862 39.816 38.000 -0.077 0.000 1.315 25 I HN 0.460 nan 8.210 nan 0.000 0.446 26 K N 6.074 126.395 120.400 -0.131 0.000 2.376 26 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 26 K C -1.426 175.092 176.600 -0.137 0.000 0.939 26 K CA -0.815 55.359 56.287 -0.188 0.000 0.809 26 K CB 2.705 35.090 32.500 -0.192 0.000 1.121 26 K HN 0.297 nan 8.250 nan 0.000 0.425 27 L N 3.867 124.942 121.223 -0.247 0.000 2.333 27 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 27 L C -1.602 175.130 176.870 -0.231 0.000 1.004 27 L CA -0.242 54.529 54.840 -0.115 0.000 0.820 27 L CB 0.598 42.596 42.059 -0.100 0.000 1.247 27 L HN 0.433 nan 8.230 nan 0.000 0.416 28 F N 3.945 123.915 119.950 0.034 0.000 2.404 28 F HA 0.695 5.222 4.527 -0.000 0.000 0.354 28 F C 0.636 176.468 175.800 0.053 0.000 1.122 28 F CA -0.016 58.027 58.000 0.071 0.000 1.080 28 F CB 1.874 40.917 39.000 0.071 0.000 1.131 28 F HN 0.604 nan 8.300 nan 0.000 0.471 29 S N 2.893 118.691 115.700 0.163 0.000 2.651 29 S HA 0.619 5.089 4.470 -0.000 0.000 0.279 29 S C -1.445 173.227 174.600 0.119 0.000 1.148 29 S CA -0.656 57.614 58.200 0.115 0.000 0.837 29 S CB 1.718 64.948 63.200 0.051 0.000 1.138 29 S HN 0.644 nan 8.310 nan 0.000 0.478 30 Q N 0.642 120.499 119.800 0.095 0.000 2.423 30 Q HA 0.604 4.944 4.340 -0.000 0.000 0.278 30 Q C 0.531 176.569 176.000 0.063 0.000 1.097 30 Q CA -0.698 55.160 55.803 0.091 0.000 0.809 30 Q CB 1.984 30.773 28.738 0.086 0.000 1.391 30 Q HN 0.764 nan 8.270 nan 0.000 0.428 31 A N 2.115 124.970 122.820 0.059 0.000 1.897 31 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 31 A C 0.988 178.588 177.584 0.026 0.000 1.181 31 A CA 1.115 53.176 52.037 0.040 0.000 0.620 31 A CB -0.240 18.785 19.000 0.041 0.000 0.821 31 A HN 0.672 nan 8.150 nan 0.000 0.443 32 I N -6.916 113.667 120.570 0.022 0.000 2.846 32 I HA 0.731 4.901 4.170 -0.000 0.000 0.307 32 I C 0.863 176.990 176.117 0.016 0.000 1.053 32 I CA -0.329 60.978 61.300 0.012 0.000 1.050 32 I CB 1.779 39.779 38.000 -0.001 0.000 1.239 32 I HN 0.525 nan 8.210 nan 0.000 0.439 33 G N 2.687 111.494 108.800 0.013 0.000 2.184 33 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 33 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 33 G C 0.061 174.975 174.900 0.023 0.000 0.975 33 G CA 0.219 45.328 45.100 0.015 0.000 0.642 33 G HN 0.987 nan 8.290 nan 0.000 0.536 34 C N 0.635 119.951 119.300 0.027 0.000 2.534 34 C HA 0.667 5.127 4.460 -0.000 0.000 0.309 34 C C 1.503 176.509 174.990 0.028 0.000 1.072 34 C CA 0.083 59.121 59.018 0.032 0.000 1.441 34 C CB 0.214 27.980 27.740 0.044 0.000 1.906 34 C HN 0.534 nan 8.230 nan 0.000 0.429 35 E N 1.766 121.980 120.200 0.024 0.000 2.085 35 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 35 E C 1.877 178.490 176.600 0.022 0.000 0.994 35 E CA 1.918 58.330 56.400 0.020 0.000 0.801 35 E CB 0.383 30.094 29.700 0.019 0.000 0.743 35 E HN 0.884 nan 8.360 nan 0.000 0.453 36 S N -1.267 114.450 115.700 0.029 0.000 2.556 36 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 36 S C 1.915 176.535 174.600 0.033 0.000 0.970 36 S CA -0.065 58.154 58.200 0.030 0.000 0.912 36 S CB -0.084 63.141 63.200 0.040 0.000 0.790 36 S HN 0.301 nan 8.310 nan 0.000 0.504 37 C N 1.538 120.859 119.300 0.035 0.000 2.429 37 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 37 C C 2.886 177.888 174.990 0.020 0.000 1.262 37 C CA 1.024 60.063 59.018 0.037 0.000 1.733 37 C CB -1.121 26.645 27.740 0.043 0.000 2.010 37 C HN 0.523 nan 8.230 nan 0.000 0.483 38 Q N 0.110 119.918 119.800 0.014 0.000 2.167 38 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 38 Q C 2.239 178.237 176.000 -0.003 0.000 0.970 38 Q CA 1.726 57.531 55.803 0.003 0.000 0.855 38 Q CB -0.718 28.022 28.738 0.003 0.000 0.911 38 Q HN 0.627 nan 8.270 nan 0.000 0.438 39 T N -0.067 114.487 114.554 0.000 0.000 2.904 39 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 39 T C 1.716 176.412 174.700 -0.007 0.000 1.059 39 T CA 0.968 63.064 62.100 -0.007 0.000 1.137 39 T CB -0.185 68.681 68.868 -0.004 0.000 0.879 39 T HN 0.368 nan 8.240 nan 0.000 0.467 40 A N 1.744 124.567 122.820 0.004 0.000 1.898 40 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 40 A C 2.182 179.761 177.584 -0.009 0.000 1.181 40 A CA 1.307 53.348 52.037 0.006 0.000 0.620 40 A CB -0.433 18.583 19.000 0.027 0.000 0.819 40 A HN 0.522 nan 8.150 nan 0.000 0.442 41 E N -0.662 119.529 120.200 -0.015 0.000 2.058 41 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 41 E C 2.071 178.651 176.600 -0.033 0.000 0.997 41 E CA 1.423 57.803 56.400 -0.033 0.000 0.801 41 E CB -0.128 29.552 29.700 -0.035 0.000 0.746 41 E HN 0.661 nan 8.360 nan 0.000 0.450 42 E N 1.027 121.211 120.200 -0.028 0.000 2.077 42 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 42 E C 1.913 178.495 176.600 -0.029 0.000 0.989 42 E CA 0.589 56.971 56.400 -0.030 0.000 0.800 42 E CB -0.190 29.491 29.700 -0.030 0.000 0.746 42 E HN 0.134 nan 8.360 nan 0.000 0.452 43 L N 0.105 121.313 121.223 -0.025 0.000 2.017 43 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 43 L C 2.143 179.024 176.870 0.018 0.000 1.073 43 L CA 1.661 56.492 54.840 -0.015 0.000 0.745 43 L CB -0.492 41.563 42.059 -0.008 0.000 0.894 43 L HN 0.265 nan 8.230 nan 0.000 0.432 44 L N -0.997 120.227 121.223 0.002 0.000 2.093 44 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 44 L C 2.577 179.435 176.870 -0.019 0.000 1.085 44 L CA 1.198 56.033 54.840 -0.007 0.000 0.755 44 L CB -0.567 41.471 42.059 -0.035 0.000 0.904 44 L HN 0.258 nan 8.230 nan 0.000 0.435 45 K N 0.250 120.632 120.400 -0.031 0.000 2.032 45 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 45 K C 2.003 178.589 176.600 -0.023 0.000 1.048 45 K CA 1.583 57.848 56.287 -0.037 0.000 0.927 45 K CB -0.093 32.382 32.500 -0.042 0.000 0.712 45 K HN 0.348 nan 8.250 nan 0.000 0.441 46 E N -0.114 120.078 120.200 -0.014 0.000 2.077 46 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 46 E C 2.035 178.648 176.600 0.022 0.000 0.989 46 E CA 1.483 57.879 56.400 -0.006 0.000 0.800 46 E CB -0.058 29.631 29.700 -0.019 0.000 0.746 46 E HN 0.278 nan 8.360 nan 0.000 0.452 47 T N 0.806 115.393 114.554 0.054 0.000 2.708 47 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 47 T C 2.103 176.817 174.700 0.023 0.000 1.037 47 T CA 1.021 63.176 62.100 0.092 0.000 1.146 47 T CB -0.197 68.749 68.868 0.130 0.000 0.865 47 T HN -0.024 nan 8.240 nan 0.000 0.435 48 V N 1.549 121.458 119.914 -0.008 0.000 2.427 48 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 48 V C 2.723 178.793 176.094 -0.040 0.000 1.051 48 V CA 1.432 63.712 62.300 -0.034 0.000 1.048 48 V CB -0.473 31.323 31.823 -0.045 0.000 0.666 48 V HN 0.427 nan 8.190 nan 0.000 0.456 49 E N 0.480 120.663 120.200 -0.029 0.000 2.051 49 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 49 E C 2.226 178.810 176.600 -0.027 0.000 0.991 49 E CA 1.679 58.060 56.400 -0.031 0.000 0.799 49 E CB -0.245 29.440 29.700 -0.025 0.000 0.748 49 E HN 0.407 nan 8.360 nan 0.000 0.449 50 V N 1.505 121.415 119.914 -0.006 0.000 2.343 50 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 50 V C 2.611 178.702 176.094 -0.005 0.000 1.051 50 V CA 1.669 63.973 62.300 0.007 0.000 1.036 50 V CB -0.435 31.414 31.823 0.043 0.000 0.654 50 V HN 0.250 nan 8.190 nan 0.000 0.451 51 I N 0.651 121.212 120.570 -0.015 0.000 2.252 51 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 51 I C 2.623 178.643 176.117 -0.162 0.000 1.102 51 I CA 1.611 62.879 61.300 -0.054 0.000 1.385 51 I CB -1.002 36.968 38.000 -0.051 0.000 1.064 51 I HN 0.406 nan 8.210 nan 0.000 0.414 52 G N 0.164 108.874 108.800 -0.150 0.000 2.422 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 52 G C 1.562 176.394 174.900 -0.113 0.000 1.146 52 G CA 0.533 45.538 45.100 -0.160 0.000 0.769 52 G HN 0.391 nan 8.290 nan 0.000 0.547 53 E N 0.051 120.206 120.200 -0.075 0.000 2.153 53 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 53 E C 2.708 179.277 176.600 -0.052 0.000 0.988 53 E CA 0.756 57.126 56.400 -0.051 0.000 0.811 53 E CB -0.072 29.609 29.700 -0.032 0.000 0.746 53 E HN 0.431 nan 8.360 nan 0.000 0.466 54 A N 0.072 122.854 122.820 -0.062 0.000 2.081 54 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 54 A C 1.975 179.514 177.584 -0.074 0.000 1.158 54 A CA 0.974 52.980 52.037 -0.052 0.000 0.724 54 A CB 0.316 19.298 19.000 -0.030 0.000 0.826 54 A HN 0.248 nan 8.150 nan 0.000 0.463 55 V N -5.267 114.565 119.914 -0.136 0.000 3.548 55 V HA 0.608 4.728 4.120 -0.000 0.000 0.279 55 V C 0.632 176.656 176.094 -0.117 0.000 1.446 55 V CA 0.444 62.657 62.300 -0.144 0.000 1.023 55 V CB -0.243 31.392 31.823 -0.313 0.000 0.820 55 V HN 1.494 nan 8.190 nan 0.000 0.438 56 G N 0.902 109.629 108.800 -0.122 0.000 3.305 56 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.649 56 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.649 56 G C -0.354 174.490 174.900 -0.093 0.000 1.255 56 G CA 0.036 45.089 45.100 -0.078 0.000 1.137 56 G HN 0.192 nan 8.290 nan 0.000 0.535 57 Q N 0.725 120.483 119.800 -0.070 0.000 2.173 57 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 57 Q C 2.405 178.376 176.000 -0.048 0.000 0.989 57 Q CA 2.772 58.537 55.803 -0.064 0.000 0.872 57 Q CB 0.028 28.739 28.738 -0.045 0.000 0.909 57 Q HN 0.849 nan 8.270 nan 0.000 0.420 58 D N -0.759 119.624 120.400 -0.028 0.000 2.350 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 58 D C 0.855 177.165 176.300 0.016 0.000 0.968 58 D CA 0.734 54.730 54.000 -0.006 0.000 0.894 58 D CB -0.103 40.699 40.800 0.003 0.000 0.909 58 D HN 0.260 nan 8.370 nan 0.000 0.520 59 K N -0.202 120.201 120.400 0.006 0.000 2.418 59 K HA 0.232 4.552 4.320 -0.000 0.000 0.195 59 K C 0.548 177.223 176.600 0.125 0.000 1.035 59 K CA 0.086 56.424 56.287 0.084 0.000 1.003 59 K CB 0.923 33.468 32.500 0.076 0.000 0.793 59 K HN 0.221 nan 8.250 nan 0.000 0.494 60 I N 1.282 121.863 120.570 0.019 0.000 2.649 60 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 60 I C -1.885 174.230 176.117 -0.004 0.000 1.222 60 I CA -0.784 60.542 61.300 0.043 0.000 1.046 60 I CB 1.374 39.363 38.000 -0.018 0.000 1.272 60 I HN -0.091 nan 8.210 nan 0.000 0.425 61 K N 6.454 126.855 120.400 0.002 0.000 2.385 61 K HA 0.721 5.041 4.320 -0.000 0.000 0.248 61 K C -1.980 174.585 176.600 -0.059 0.000 0.955 61 K CA -0.961 55.307 56.287 -0.033 0.000 0.816 61 K CB 2.763 35.245 32.500 -0.030 0.000 1.250 61 K HN 0.420 nan 8.250 nan 0.000 0.434 62 L N 1.440 122.608 121.223 -0.092 0.000 2.356 62 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 62 L C -1.725 175.020 176.870 -0.208 0.000 0.996 62 L CA -0.064 54.696 54.840 -0.134 0.000 0.822 62 L CB 1.693 43.681 42.059 -0.117 0.000 1.256 62 L HN 0.684 nan 8.230 nan 0.000 0.413 63 D N 6.088 126.304 120.400 -0.307 0.000 2.391 63 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 63 D C -0.552 175.301 176.300 -0.745 0.000 1.069 63 D CA 0.087 53.758 54.000 -0.549 0.000 0.831 63 D CB 2.395 42.811 40.800 -0.641 0.000 1.204 63 D HN 0.470 nan 8.370 nan 0.000 0.503 64 I N 2.828 122.962 120.570 -0.726 0.000 2.339 64 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 64 I C -0.859 174.803 176.117 -0.758 0.000 0.994 64 I CA -0.723 60.219 61.300 -0.596 0.000 1.191 64 I CB 0.691 38.505 38.000 -0.310 0.000 1.343 64 I HN 0.152 nan 8.210 nan 0.000 0.458 65 Y N 3.569 123.548 120.300 -0.534 0.000 2.393 65 Y HA 0.397 4.947 4.550 -0.000 0.000 0.341 65 Y C 0.463 176.232 175.900 -0.218 0.000 0.988 65 Y CA -0.975 56.768 58.100 -0.594 0.000 1.078 65 Y CB 2.099 40.028 38.460 -0.885 0.000 1.203 65 Y HN 0.501 nan 8.280 nan 0.000 0.453 66 S N 2.641 118.453 115.700 0.188 0.000 2.462 66 S HA 0.416 4.886 4.470 -0.000 0.000 0.294 66 S C -2.364 172.448 174.600 0.353 0.000 1.144 66 S CA -1.613 56.739 58.200 0.253 0.000 1.088 66 S CB 1.907 65.254 63.200 0.246 0.000 1.009 66 S HN 0.385 nan 8.310 nan 0.000 0.484 67 P HA -0.121 nan 4.420 nan 0.000 0.216 67 P C 1.105 178.581 177.300 0.294 0.000 1.150 67 P CA 0.856 64.148 63.100 0.320 0.000 0.843 67 P CB -0.057 31.798 31.700 0.260 0.000 0.787 68 F N 0.973 121.009 119.950 0.142 0.000 2.134 68 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 68 F C 1.822 177.664 175.800 0.069 0.000 1.097 68 F CA 2.125 60.181 58.000 0.092 0.000 1.264 68 F CB -1.259 37.783 39.000 0.070 0.000 1.001 68 F HN -0.048 nan 8.300 nan 0.000 0.479 69 T N -3.282 111.207 114.554 -0.109 0.000 3.129 69 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 69 T C 0.086 174.510 174.700 -0.459 0.000 1.117 69 T CA 0.640 62.524 62.100 -0.360 0.000 1.034 69 T CB -0.626 68.113 68.868 -0.215 0.000 0.968 69 T HN 0.413 nan 8.240 nan 0.000 0.526 70 H N 0.002 119.062 119.070 -0.017 0.000 2.616 70 H HA 0.429 4.985 4.556 -0.000 0.000 0.229 70 H C 1.227 176.566 175.328 0.019 0.000 1.418 70 H CA -0.751 55.297 56.048 0.001 0.000 1.248 70 H CB 0.686 30.463 29.762 0.024 0.000 1.822 70 H HN 0.088 nan 8.280 nan 0.000 0.522 71 K N 0.965 121.400 120.400 0.059 0.000 2.059 71 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 71 K C 1.207 177.841 176.600 0.057 0.000 1.050 71 K CA 1.739 58.063 56.287 0.061 0.000 0.927 71 K CB 0.321 32.830 32.500 0.014 0.000 0.714 71 K HN 0.317 nan 8.250 nan 0.000 0.447 72 E N 0.581 120.800 120.200 0.031 0.000 2.077 72 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 72 E C 1.965 178.580 176.600 0.025 0.000 0.989 72 E CA 1.194 57.602 56.400 0.014 0.000 0.800 72 E CB -0.166 29.532 29.700 -0.004 0.000 0.746 72 E HN 0.398 nan 8.360 nan 0.000 0.452 73 E N 0.302 120.531 120.200 0.047 0.000 2.110 73 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 73 E C 1.933 178.685 176.600 0.252 0.000 0.988 73 E CA 1.576 58.013 56.400 0.061 0.000 0.804 73 E CB -0.132 29.402 29.700 -0.278 0.000 0.745 73 E HN 0.105 nan 8.360 nan 0.000 0.458 74 T N 0.611 115.308 114.554 0.238 0.000 2.746 74 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 74 T C 1.374 176.044 174.700 -0.051 0.000 1.039 74 T CA 1.531 63.685 62.100 0.091 0.000 1.142 74 T CB -0.207 68.740 68.868 0.132 0.000 0.866 74 T HN 0.321 nan 8.240 nan 0.000 0.444 75 E N 0.860 121.054 120.200 -0.009 0.000 2.152 75 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 75 E C 2.228 178.779 176.600 -0.081 0.000 0.983 75 E CA 0.605 56.980 56.400 -0.041 0.000 0.818 75 E CB -0.088 29.598 29.700 -0.023 0.000 0.758 75 E HN 0.407 nan 8.360 nan 0.000 0.467 76 K N 0.689 121.029 120.400 -0.101 0.000 2.063 76 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 76 K C 1.134 177.499 176.600 -0.391 0.000 1.048 76 K CA 1.356 57.492 56.287 -0.252 0.000 0.928 76 K CB -0.054 32.260 32.500 -0.311 0.000 0.713 76 K HN 0.144 nan 8.250 nan 0.000 0.442 77 Y N -0.067 120.167 120.300 -0.111 0.000 2.461 77 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 77 Y C 1.006 176.795 175.900 -0.186 0.000 1.182 77 Y CA 0.341 58.355 58.100 -0.145 0.000 1.276 77 Y CB 0.638 38.996 38.460 -0.169 0.000 1.087 77 Y HN 0.312 nan 8.280 nan 0.000 0.519 78 G N 0.986 109.739 108.800 -0.078 0.000 2.323 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 78 G C -0.236 174.600 174.900 -0.106 0.000 1.040 78 G CA 0.244 45.303 45.100 -0.069 0.000 0.942 78 G HN 0.142 nan 8.290 nan 0.000 0.506 79 V N 0.680 120.466 119.914 -0.214 0.000 2.461 79 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 79 V C 0.854 176.869 176.094 -0.132 0.000 1.047 79 V CA 0.601 62.739 62.300 -0.270 0.000 0.955 79 V CB 1.618 33.067 31.823 -0.623 0.000 0.988 79 V HN 0.610 nan 8.190 nan 0.000 0.471 80 D N 2.735 123.086 120.400 -0.082 0.000 2.539 80 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 80 D C 0.344 176.633 176.300 -0.019 0.000 1.256 80 D CA -0.307 53.674 54.000 -0.032 0.000 0.810 80 D CB 0.469 41.262 40.800 -0.011 0.000 1.090 80 D HN 0.475 nan 8.370 nan 0.000 0.519 81 R N -0.215 120.268 120.500 -0.028 0.000 2.707 81 R HA 0.692 5.032 4.340 -0.000 0.000 0.272 81 R C -1.446 174.869 176.300 0.024 0.000 1.011 81 R CA -1.136 54.960 56.100 -0.006 0.000 0.893 81 R CB 2.871 33.150 30.300 -0.035 0.000 1.233 81 R HN -0.001 nan 8.270 nan 0.000 0.464 82 V N -1.089 118.856 119.914 0.051 0.000 2.841 82 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 82 V C -2.577 173.561 176.094 0.074 0.000 1.090 82 V CA -2.205 60.148 62.300 0.089 0.000 0.930 82 V CB 1.989 33.882 31.823 0.117 0.000 1.014 82 V HN 0.664 nan 8.190 nan 0.000 0.425 83 P HA 0.416 nan 4.420 nan 0.000 0.279 83 P C -0.487 176.896 177.300 0.138 0.000 1.239 83 P CA 0.203 63.376 63.100 0.121 0.000 0.789 83 P CB 1.346 33.111 31.700 0.109 0.000 0.933 84 T N 3.557 118.218 114.554 0.179 0.000 2.848 84 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 84 T C 0.081 174.924 174.700 0.238 0.000 0.995 84 T CA -0.342 61.858 62.100 0.167 0.000 0.970 84 T CB 0.638 69.547 68.868 0.068 0.000 0.976 84 T HN 0.239 nan 8.240 nan 0.000 0.441 85 I N 2.744 123.438 120.570 0.207 0.000 2.433 85 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 85 I C -0.552 175.621 176.117 0.094 0.000 1.001 85 I CA -1.106 60.289 61.300 0.159 0.000 1.119 85 I CB 1.939 40.030 38.000 0.152 0.000 1.289 85 I HN 0.228 nan 8.210 nan 0.000 0.438 86 V N 7.308 127.242 119.914 0.032 0.000 2.417 86 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 86 V C -0.085 175.944 176.094 -0.109 0.000 1.024 86 V CA -0.438 61.831 62.300 -0.052 0.000 0.861 86 V CB 1.928 33.677 31.823 -0.123 0.000 0.985 86 V HN 0.469 nan 8.190 nan 0.000 0.436 87 I N 5.690 126.157 120.570 -0.171 0.000 2.382 87 I HA 0.557 4.727 4.170 -0.000 0.000 0.286 87 I C -0.067 176.002 176.117 -0.079 0.000 1.002 87 I CA -0.233 60.965 61.300 -0.170 0.000 1.135 87 I CB 1.454 39.264 38.000 -0.316 0.000 1.288 87 I HN 0.817 nan 8.210 nan 0.000 0.448 88 E N 4.538 124.731 120.200 -0.012 0.000 2.446 88 E HA 0.721 5.070 4.350 -0.000 0.000 0.276 88 E C -0.559 176.087 176.600 0.076 0.000 0.969 88 E CA -0.968 55.460 56.400 0.047 0.000 0.800 88 E CB 2.056 31.746 29.700 -0.017 0.000 1.341 88 E HN 0.445 nan 8.360 nan 0.000 0.460 89 G N 0.280 109.143 108.800 0.104 0.000 3.387 89 G HA2 0.056 4.016 3.960 -0.000 0.000 0.195 89 G HA3 0.056 4.016 3.960 -0.000 0.000 0.195 89 G C 0.268 175.175 174.900 0.012 0.000 1.853 89 G CA 0.228 45.397 45.100 0.115 0.000 0.879 89 G HN 0.591 nan 8.290 nan 0.000 0.651 90 D N -0.175 120.221 120.400 -0.008 0.000 2.271 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.206 90 D C 0.896 177.134 176.300 -0.103 0.000 0.967 90 D CA 0.683 54.666 54.000 -0.029 0.000 0.867 90 D CB 0.650 41.447 40.800 -0.007 0.000 0.960 90 D HN 0.122 nan 8.370 nan 0.000 0.509 91 K N 1.036 121.286 120.400 -0.250 0.000 2.238 91 K HA 0.170 4.490 4.320 -0.000 0.000 0.239 91 K C -1.301 174.947 176.600 -0.586 0.000 0.987 91 K CA -0.613 55.441 56.287 -0.389 0.000 0.857 91 K CB 2.127 34.359 32.500 -0.447 0.000 1.154 91 K HN -0.288 nan 8.250 nan 0.000 0.439 92 D N 1.458 121.621 120.400 -0.396 0.000 2.274 92 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 92 D C -0.287 175.810 176.300 -0.337 0.000 1.104 92 D CA -0.056 53.790 54.000 -0.257 0.000 0.840 92 D CB 0.481 41.267 40.800 -0.024 0.000 1.100 92 D HN 0.399 nan 8.370 nan 0.000 0.477 93 Y N 2.069 122.367 120.300 -0.003 0.000 2.466 93 Y HA 0.267 4.816 4.550 -0.000 0.000 0.272 93 Y C 2.022 177.922 175.900 -0.000 0.000 1.169 93 Y CA 0.186 58.278 58.100 -0.014 0.000 1.285 93 Y CB 0.310 38.752 38.460 -0.030 0.000 1.078 93 Y HN 0.676 nan 8.280 nan 0.000 0.523 94 G N 0.748 109.611 108.800 0.106 0.000 2.136 94 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.242 94 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.242 94 G C 0.017 174.969 174.900 0.086 0.000 0.989 94 G CA -0.120 45.039 45.100 0.098 0.000 0.682 94 G HN 0.308 nan 8.290 nan 0.000 0.522 95 I N 1.322 121.891 120.570 -0.001 0.000 2.371 95 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 95 I C 0.557 176.558 176.117 -0.193 0.000 1.028 95 I CA -0.362 60.793 61.300 -0.241 0.000 1.345 95 I CB 0.720 38.380 38.000 -0.566 0.000 1.407 95 I HN 0.001 nan 8.210 nan 0.000 0.501 96 R N 5.715 126.218 120.500 0.005 0.000 2.698 96 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 96 R C -1.664 174.867 176.300 0.386 0.000 1.001 96 R CA -1.014 55.162 56.100 0.127 0.000 0.896 96 R CB 2.462 32.821 30.300 0.098 0.000 1.218 96 R HN 0.492 nan 8.270 nan 0.000 0.462 97 Y N 1.894 122.335 120.300 0.234 0.000 2.331 97 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 97 Y C -0.527 175.432 175.900 0.098 0.000 0.960 97 Y CA -0.677 57.586 58.100 0.270 0.000 1.130 97 Y CB 1.285 39.941 38.460 0.327 0.000 1.164 97 Y HN 0.504 nan 8.280 nan 0.000 0.458 98 I N 7.147 127.598 120.570 -0.198 0.000 2.371 98 I HA 0.649 4.819 4.170 -0.000 0.000 0.282 98 I C 0.311 176.390 176.117 -0.063 0.000 1.031 98 I CA -0.123 61.118 61.300 -0.097 0.000 1.180 98 I CB 0.554 38.424 38.000 -0.216 0.000 1.336 98 I HN 0.878 nan 8.210 nan 0.000 0.467 99 G N 5.018 113.918 108.800 0.168 0.000 2.331 99 G HA2 0.024 3.984 3.960 -0.000 0.000 0.402 99 G HA3 0.024 3.984 3.960 -0.000 0.000 0.402 99 G C -1.878 173.228 174.900 0.344 0.000 1.275 99 G CA -1.069 44.157 45.100 0.210 0.000 1.003 99 G HN 0.368 nan 8.290 nan 0.000 0.500 100 L N 2.302 123.672 121.223 0.245 0.000 2.255 100 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 100 L C -1.520 175.397 176.870 0.078 0.000 1.046 100 L CA -2.097 52.822 54.840 0.131 0.000 0.816 100 L CB 1.016 43.120 42.059 0.077 0.000 1.197 100 L HN 0.353 nan 8.230 nan 0.000 0.427 101 P HA 0.145 nan 4.420 nan 0.000 0.225 101 P C -0.380 176.886 177.300 -0.056 0.000 1.768 101 P CA -0.037 62.824 63.100 -0.399 0.000 0.943 101 P CB 0.110 31.333 31.700 -0.795 0.000 1.936 102 A N 0.633 123.461 122.820 0.014 0.000 2.257 102 A HA 0.727 5.046 4.320 -0.000 0.000 0.290 102 A C 1.187 178.802 177.584 0.052 0.000 1.201 102 A CA 0.274 52.327 52.037 0.027 0.000 0.863 102 A CB -0.597 18.407 19.000 0.007 0.000 1.256 102 A HN 0.475 nan 8.150 nan 0.000 0.506 103 G N -1.245 107.570 108.800 0.025 0.000 2.614 103 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.303 103 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.303 103 G C 0.841 175.786 174.900 0.076 0.000 1.270 103 G CA 0.673 45.794 45.100 0.035 0.000 0.988 103 G HN 1.157 nan 8.290 nan 0.000 0.551 104 L N 0.954 122.214 121.223 0.062 0.000 2.275 104 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 104 L C 2.600 179.510 176.870 0.067 0.000 1.119 104 L CA 1.327 56.204 54.840 0.062 0.000 0.790 104 L CB -0.377 41.700 42.059 0.030 0.000 0.919 104 L HN 0.446 nan 8.230 nan 0.000 0.443 105 E N -0.347 119.897 120.200 0.074 0.000 2.478 105 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 105 E C 1.786 178.390 176.600 0.006 0.000 1.046 105 E CA 0.501 56.931 56.400 0.049 0.000 0.870 105 E CB -0.072 29.695 29.700 0.111 0.000 0.818 105 E HN 0.397 nan 8.360 nan 0.000 0.527 106 F N 1.870 121.770 119.950 -0.083 0.000 2.171 106 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 106 F C 2.098 177.856 175.800 -0.070 0.000 1.090 106 F CA 1.418 59.362 58.000 -0.094 0.000 1.293 106 F CB -0.349 38.613 39.000 -0.063 0.000 1.013 106 F HN -0.101 nan 8.300 nan 0.000 0.486 107 T N -0.423 114.094 114.554 -0.062 0.000 2.759 107 T HA -0.180 4.169 4.350 -0.000 0.000 0.269 107 T C 1.881 176.482 174.700 -0.164 0.000 1.042 107 T CA 2.002 64.026 62.100 -0.128 0.000 1.140 107 T CB -0.588 68.274 68.868 -0.011 0.000 0.864 107 T HN 0.314 nan 8.240 nan 0.000 0.455 108 T N 2.377 116.855 114.554 -0.127 0.000 2.708 108 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 108 T C 1.900 176.571 174.700 -0.049 0.000 1.037 108 T CA 0.993 63.016 62.100 -0.128 0.000 1.146 108 T CB -0.502 68.281 68.868 -0.142 0.000 0.865 108 T HN 0.169 nan 8.240 nan 0.000 0.435 109 L N 1.345 122.495 121.223 -0.122 0.000 1.989 109 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 109 L C 2.104 178.818 176.870 -0.261 0.000 1.071 109 L CA 1.690 56.466 54.840 -0.108 0.000 0.749 109 L CB -0.808 41.085 42.059 -0.277 0.000 0.890 109 L HN 0.133 nan 8.230 nan 0.000 0.431 110 I N 0.356 120.625 120.570 -0.502 0.000 2.127 110 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 110 I C 2.309 178.099 176.117 -0.545 0.000 1.075 110 I CA 1.433 62.356 61.300 -0.628 0.000 1.334 110 I CB -1.791 35.848 38.000 -0.601 0.000 1.040 110 I HN 0.429 nan 8.210 nan 0.000 0.405 111 N N 1.079 119.633 118.700 -0.243 0.000 2.166 111 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 111 N C 1.986 177.378 175.510 -0.196 0.000 1.019 111 N CA 1.490 54.466 53.050 -0.123 0.000 0.856 111 N CB -0.580 37.825 38.487 -0.136 0.000 0.993 111 N HN 0.445 nan 8.380 nan 0.000 0.426 112 G N 1.332 110.096 108.800 -0.059 0.000 2.418 112 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 112 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 112 G C 1.688 176.520 174.900 -0.113 0.000 1.158 112 G CA 0.327 45.458 45.100 0.052 0.000 0.771 112 G HN 0.256 nan 8.290 nan 0.000 0.545 113 I N -0.084 120.355 120.570 -0.218 0.000 2.179 113 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 113 I C 2.397 178.460 176.117 -0.090 0.000 1.088 113 I CA 0.881 62.047 61.300 -0.223 0.000 1.357 113 I CB -0.228 37.550 38.000 -0.370 0.000 1.051 113 I HN 0.048 nan 8.210 nan 0.000 0.409 114 F N 0.264 120.241 119.950 0.046 0.000 2.186 114 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 114 F C 2.562 178.400 175.800 0.064 0.000 1.090 114 F CA 1.136 59.163 58.000 0.045 0.000 1.307 114 F CB -1.398 37.665 39.000 0.104 0.000 1.019 114 F HN 0.176 nan 8.300 nan 0.000 0.489 115 H N -1.147 117.974 119.070 0.085 0.000 2.357 115 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 115 H C 2.341 177.614 175.328 -0.092 0.000 1.082 115 H CA 1.316 57.360 56.048 -0.006 0.000 1.342 115 H CB -0.085 29.676 29.762 -0.002 0.000 1.389 115 H HN 0.045 nan 8.280 nan 0.000 0.511 116 V N 0.211 120.142 119.914 0.029 0.000 2.427 116 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 116 V C 2.629 178.671 176.094 -0.087 0.000 1.051 116 V CA 1.743 63.998 62.300 -0.075 0.000 1.048 116 V CB -0.385 31.412 31.823 -0.043 0.000 0.666 116 V HN 0.374 nan 8.190 nan 0.000 0.456 117 S N -0.429 115.194 115.700 -0.128 0.000 2.359 117 S HA -0.283 4.186 4.470 -0.000 0.000 0.224 117 S C 1.959 176.407 174.600 -0.253 0.000 1.035 117 S CA 1.865 59.865 58.200 -0.333 0.000 1.018 117 S CB -0.249 62.534 63.200 -0.695 0.000 0.876 117 S HN 0.714 nan 8.310 nan 0.000 0.448 118 Q N -0.025 119.676 119.800 -0.164 0.000 2.472 118 Q HA 0.177 4.517 4.340 -0.000 0.000 0.208 118 Q C 0.027 175.951 176.000 -0.126 0.000 0.958 118 Q CA 0.091 55.810 55.803 -0.139 0.000 0.932 118 Q CB 0.114 28.778 28.738 -0.123 0.000 1.007 118 Q HN 0.296 nan 8.270 nan 0.000 0.508 119 R N 0.773 121.194 120.500 -0.132 0.000 3.627 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.281 119 R C -0.717 175.486 176.300 -0.163 0.000 1.140 119 R CA 1.354 57.366 56.100 -0.147 0.000 0.761 119 R CB -2.452 27.803 30.300 -0.075 0.000 1.181 119 R HN 0.474 nan 8.270 nan 0.000 0.472 120 K N -0.581 119.716 120.400 -0.171 0.000 2.535 120 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 120 K C -2.943 173.536 176.600 -0.202 0.000 0.942 120 K CA -1.832 54.352 56.287 -0.172 0.000 0.798 120 K CB 3.474 35.882 32.500 -0.154 0.000 1.267 120 K HN -0.267 nan 8.250 nan 0.000 0.434 121 P HA 0.093 nan 4.420 nan 0.000 0.285 121 P C -0.760 176.411 177.300 -0.214 0.000 1.259 121 P CA -0.400 62.595 63.100 -0.176 0.000 0.794 121 P CB 1.214 32.804 31.700 -0.184 0.000 0.940 122 Q N 2.755 122.422 119.800 -0.222 0.000 3.223 122 Q HA 0.270 4.610 4.340 -0.000 0.000 0.299 122 Q C -0.196 175.706 176.000 -0.164 0.000 1.385 122 Q CA 0.310 55.997 55.803 -0.193 0.000 0.942 122 Q CB -0.740 27.912 28.738 -0.144 0.000 1.748 122 Q HN 0.500 nan 8.270 nan 0.000 0.523 123 L N 0.107 121.216 121.223 -0.189 0.000 2.370 123 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 123 L C 0.557 177.353 176.870 -0.123 0.000 1.002 123 L CA -0.934 53.786 54.840 -0.201 0.000 0.818 123 L CB 1.970 43.826 42.059 -0.338 0.000 1.325 123 L HN 0.211 nan 8.230 nan 0.000 0.418 124 S N -0.007 115.646 115.700 -0.079 0.000 2.589 124 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 124 S C 0.784 175.360 174.600 -0.039 0.000 1.342 124 S CA -0.497 57.675 58.200 -0.046 0.000 1.005 124 S CB 1.120 64.308 63.200 -0.019 0.000 0.909 124 S HN 0.627 nan 8.310 nan 0.000 0.555 125 E N 0.909 121.091 120.200 -0.028 0.000 2.153 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 125 E C 1.861 178.458 176.600 -0.006 0.000 0.988 125 E CA 1.026 57.414 56.400 -0.020 0.000 0.811 125 E CB -0.334 29.355 29.700 -0.017 0.000 0.746 125 E HN 0.810 nan 8.360 nan 0.000 0.466 126 K N 0.422 120.822 120.400 0.001 0.000 1.991 126 K HA -0.143 4.176 4.320 -0.000 0.000 0.212 126 K C 2.092 178.709 176.600 0.027 0.000 1.049 126 K CA 1.947 58.242 56.287 0.014 0.000 0.932 126 K CB -0.138 32.373 32.500 0.017 0.000 0.717 126 K HN -0.011 nan 8.250 nan 0.000 0.441 127 T N 2.112 116.686 114.554 0.033 0.000 2.684 127 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 127 T C 1.832 176.566 174.700 0.057 0.000 1.036 127 T CA 1.583 63.724 62.100 0.068 0.000 1.148 127 T CB -0.175 68.727 68.868 0.057 0.000 0.863 127 T HN 0.190 nan 8.240 nan 0.000 0.436 128 L N 0.579 121.807 121.223 0.009 0.000 2.131 128 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 128 L C 2.662 179.542 176.870 0.017 0.000 1.092 128 L CA 1.326 56.169 54.840 0.004 0.000 0.759 128 L CB -0.594 41.448 42.059 -0.027 0.000 0.903 128 L HN 0.361 nan 8.230 nan 0.000 0.435 129 E N -0.007 120.202 120.200 0.015 0.000 2.072 129 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 129 E C 2.085 178.697 176.600 0.019 0.000 0.985 129 E CA 0.937 57.346 56.400 0.014 0.000 0.801 129 E CB -0.084 29.623 29.700 0.011 0.000 0.750 129 E HN 0.237 nan 8.360 nan 0.000 0.452 130 L N 0.849 122.089 121.223 0.029 0.000 2.072 130 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 130 L C 2.102 178.981 176.870 0.016 0.000 1.079 130 L CA 1.149 56.006 54.840 0.028 0.000 0.752 130 L CB -0.391 41.693 42.059 0.042 0.000 0.906 130 L HN 0.101 nan 8.230 nan 0.000 0.436 131 L N -0.239 121.012 121.223 0.047 0.000 2.263 131 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 131 L C 2.470 179.335 176.870 -0.009 0.000 1.111 131 L CA 1.638 56.507 54.840 0.048 0.000 0.773 131 L CB -0.645 41.496 42.059 0.137 0.000 0.906 131 L HN 0.478 nan 8.230 nan 0.000 0.439 132 Q N -1.276 118.522 119.800 -0.003 0.000 2.181 132 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 132 Q C 2.158 178.124 176.000 -0.058 0.000 0.980 132 Q CA 1.859 57.657 55.803 -0.008 0.000 0.862 132 Q CB -0.416 28.325 28.738 0.005 0.000 0.905 132 Q HN 0.669 nan 8.270 nan 0.000 0.429 133 V N -2.405 117.448 119.914 -0.101 0.000 2.970 133 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 133 V C 1.130 176.957 176.094 -0.444 0.000 1.100 133 V CA 0.214 62.420 62.300 -0.156 0.000 1.122 133 V CB -0.471 31.312 31.823 -0.068 0.000 0.721 133 V HN -0.038 nan 8.190 nan 0.000 0.483 134 V N 4.483 124.048 119.914 -0.582 0.000 2.450 134 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 134 V C 0.521 176.273 176.094 -0.571 0.000 1.019 134 V CA 0.909 62.652 62.300 -0.929 0.000 1.062 134 V CB 0.189 31.723 31.823 -0.482 0.000 0.979 134 V HN 0.915 nan 8.190 nan 0.000 0.477 135 D N 4.166 124.190 120.400 -0.627 0.000 2.865 135 D HA 0.257 4.897 4.640 -0.000 0.000 0.347 135 D C -0.407 175.363 176.300 -0.884 0.000 1.498 135 D CA -0.122 53.236 54.000 -1.070 0.000 0.787 135 D CB 0.141 40.550 40.800 -0.652 0.000 1.190 135 D HN 0.428 nan 8.370 nan 0.000 0.445 136 I N 0.162 120.549 120.570 -0.306 0.000 2.619 136 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 136 I C -2.527 173.676 176.117 0.143 0.000 1.100 136 I CA -2.533 58.768 61.300 0.002 0.000 1.043 136 I CB 2.810 40.886 38.000 0.128 0.000 1.239 136 I HN -0.364 nan 8.210 nan 0.000 0.420 137 P HA 0.027 nan 4.420 nan 0.000 0.258 137 P C -1.060 176.322 177.300 0.137 0.000 1.172 137 P CA 0.454 63.677 63.100 0.205 0.000 0.762 137 P CB 0.054 31.846 31.700 0.153 0.000 0.764 138 I N 3.162 123.815 120.570 0.139 0.000 2.436 138 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 138 I C 0.438 176.597 176.117 0.070 0.000 1.010 138 I CA -0.576 60.778 61.300 0.090 0.000 1.098 138 I CB 1.753 39.815 38.000 0.104 0.000 1.266 138 I HN 0.335 nan 8.210 nan 0.000 0.434 139 E N 7.119 127.317 120.200 -0.003 0.000 2.155 139 E HA 0.554 4.904 4.350 -0.000 0.000 0.264 139 E C -1.379 175.159 176.600 -0.104 0.000 0.886 139 E CA -0.507 55.880 56.400 -0.022 0.000 0.752 139 E CB 1.492 31.145 29.700 -0.078 0.000 1.133 139 E HN 0.485 nan 8.360 nan 0.000 0.414 140 I N 4.492 125.088 120.570 0.043 0.000 2.354 140 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 140 I C -0.813 175.423 176.117 0.197 0.000 0.989 140 I CA -0.817 60.517 61.300 0.057 0.000 1.188 140 I CB 0.820 38.925 38.000 0.174 0.000 1.342 140 I HN 0.421 nan 8.210 nan 0.000 0.457 141 W N 5.748 126.953 121.300 -0.157 0.000 2.587 141 W HA 0.549 5.209 4.660 -0.000 0.000 0.324 141 W C -0.830 175.493 176.519 -0.326 0.000 1.040 141 W CA -1.049 56.114 57.345 -0.304 0.000 1.222 141 W CB 1.521 30.711 29.460 -0.449 0.000 1.381 141 W HN -0.022 nan 8.180 nan 0.000 0.483 142 V N 4.982 124.796 119.914 -0.166 0.000 2.376 142 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 142 V C -0.493 175.419 176.094 -0.303 0.000 1.015 142 V CA -0.959 61.243 62.300 -0.165 0.000 0.834 142 V CB 0.382 32.136 31.823 -0.116 0.000 1.001 142 V HN 0.205 nan 8.190 nan 0.000 0.428 143 F N 4.853 124.745 119.950 -0.097 0.000 2.427 143 F HA 0.618 5.145 4.527 -0.000 0.000 0.352 143 F C 0.497 176.251 175.800 -0.076 0.000 1.100 143 F CA -0.084 57.858 58.000 -0.096 0.000 1.191 143 F CB 1.540 40.505 39.000 -0.058 0.000 1.128 143 F HN 0.434 nan 8.300 nan 0.000 0.533 144 V N -0.488 119.462 119.914 0.060 0.000 3.167 144 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 144 V C -0.559 175.579 176.094 0.073 0.000 1.207 144 V CA -0.790 61.542 62.300 0.053 0.000 1.059 144 V CB 1.776 33.602 31.823 0.005 0.000 1.079 144 V HN 0.755 nan 8.190 nan 0.000 0.446 145 T N -2.824 111.775 114.554 0.075 0.000 2.901 145 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 145 T C 0.737 175.484 174.700 0.078 0.000 1.084 145 T CA 0.170 62.315 62.100 0.075 0.000 1.008 145 T CB 1.385 70.293 68.868 0.066 0.000 1.170 145 T HN 1.419 nan 8.240 nan 0.000 0.509 146 T N -1.507 113.093 114.554 0.076 0.000 3.085 146 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 146 T C 1.702 176.433 174.700 0.051 0.000 1.127 146 T CA 0.829 62.972 62.100 0.072 0.000 1.103 146 T CB -0.511 68.396 68.868 0.066 0.000 0.921 146 T HN 0.760 nan 8.240 nan 0.000 0.510 147 S N -0.561 115.167 115.700 0.046 0.000 2.524 147 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 147 S C 0.840 175.458 174.600 0.031 0.000 0.986 147 S CA -0.566 57.654 58.200 0.034 0.000 0.911 147 S CB -0.738 62.480 63.200 0.031 0.000 0.805 147 S HN 0.586 nan 8.310 nan 0.000 0.501 148 C N 3.206 122.533 119.300 0.045 0.000 2.482 148 C HA 0.704 5.164 4.460 -0.000 0.000 0.378 148 C C 1.970 176.968 174.990 0.013 0.000 1.284 148 C CA -0.186 58.864 59.018 0.054 0.000 1.826 148 C CB -0.619 27.180 27.740 0.097 0.000 2.473 148 C HN 0.616 nan 8.230 nan 0.000 0.562 149 G N 3.338 112.094 108.800 -0.073 0.000 2.509 149 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 149 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 149 G C 0.799 175.542 174.900 -0.262 0.000 1.124 149 G CA 0.769 45.749 45.100 -0.201 0.000 0.776 149 G HN 0.886 nan 8.290 nan 0.000 0.547 150 Y N -0.591 119.734 120.300 0.041 0.000 2.510 150 Y HA 0.138 4.688 4.550 -0.000 0.000 0.273 150 Y C 2.685 178.614 175.900 0.047 0.000 1.119 150 Y CA -0.541 57.588 58.100 0.049 0.000 1.286 150 Y CB -0.233 38.261 38.460 0.056 0.000 1.061 150 Y HN 0.179 nan 8.280 nan 0.000 0.542 151 C N 0.622 120.011 119.300 0.149 0.000 2.446 151 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 151 C C 0.128 175.138 174.990 0.034 0.000 1.275 151 C CA 0.769 59.841 59.018 0.090 0.000 1.727 151 C CB -1.453 26.325 27.740 0.064 0.000 2.010 151 C HN 0.370 nan 8.230 nan 0.000 0.486 152 P HA -0.144 nan 4.420 nan 0.000 0.215 152 P C 1.907 179.187 177.300 -0.034 0.000 1.157 152 P CA 2.739 65.819 63.100 -0.034 0.000 0.874 152 P CB -0.254 31.432 31.700 -0.023 0.000 0.790 153 S N -0.788 114.930 115.700 0.029 0.000 2.383 153 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 153 S C 2.084 176.726 174.600 0.070 0.000 1.026 153 S CA 1.202 59.435 58.200 0.054 0.000 0.981 153 S CB -1.408 61.855 63.200 0.106 0.000 0.818 153 S HN 0.115 nan 8.310 nan 0.000 0.472 154 A N 2.074 124.962 122.820 0.112 0.000 1.897 154 A HA 0.424 4.744 4.320 -0.000 0.000 0.215 154 A C 2.548 180.162 177.584 0.051 0.000 1.181 154 A CA 1.511 53.661 52.037 0.189 0.000 0.620 154 A CB -1.459 17.676 19.000 0.225 0.000 0.821 154 A HN 0.828 nan 8.150 nan 0.000 0.443 155 A N -0.236 122.528 122.820 -0.094 0.000 1.877 155 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 155 A C 1.480 178.780 177.584 -0.473 0.000 1.186 155 A CA 1.362 53.196 52.037 -0.339 0.000 0.620 155 A CB -1.093 17.648 19.000 -0.431 0.000 0.822 155 A HN 0.336 nan 8.150 nan 0.000 0.443 159 W N 2.158 123.485 121.300 0.046 0.000 2.358 159 W HA -0.032 4.628 4.660 -0.000 0.000 0.303 159 W C 1.519 178.045 176.519 0.011 0.000 1.208 159 W CA 1.516 58.882 57.345 0.035 0.000 1.274 159 W CB -0.669 28.787 29.460 -0.006 0.000 1.138 159 W HN 0.408 nan 8.180 nan 0.000 0.515 160 D N -0.812 119.700 120.400 0.187 0.000 2.123 160 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 160 D C 2.100 178.358 176.300 -0.069 0.000 0.992 160 D CA 1.317 55.324 54.000 0.011 0.000 0.833 160 D CB -0.772 39.966 40.800 -0.103 0.000 0.954 160 D HN 0.051 nan 8.370 nan 0.000 0.455 161 F N 1.330 121.291 119.950 0.019 0.000 2.171 161 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 161 F C 2.468 178.309 175.800 0.069 0.000 1.090 161 F CA 1.007 59.024 58.000 0.029 0.000 1.293 161 F CB -0.527 38.488 39.000 0.025 0.000 1.013 161 F HN -0.081 nan 8.300 nan 0.000 0.486 162 A N -0.423 122.565 122.820 0.280 0.000 1.930 162 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 162 A C 2.065 179.734 177.584 0.142 0.000 1.175 162 A CA 1.272 53.441 52.037 0.220 0.000 0.627 162 A CB -0.993 18.148 19.000 0.235 0.000 0.815 162 A HN 0.336 nan 8.150 nan 0.000 0.443 163 L N -0.395 120.852 121.223 0.041 0.000 2.131 163 L HA 0.006 4.345 4.340 -0.000 0.000 0.210 163 L C 2.407 179.195 176.870 -0.136 0.000 1.092 163 L CA 2.059 56.792 54.840 -0.178 0.000 0.759 163 L CB -0.531 41.372 42.059 -0.260 0.000 0.903 163 L HN 0.305 nan 8.230 nan 0.000 0.435 164 A N -1.176 121.621 122.820 -0.037 0.000 2.123 164 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 164 A C 0.978 178.598 177.584 0.059 0.000 1.152 164 A CA 0.431 52.458 52.037 -0.016 0.000 0.728 164 A CB -0.402 18.571 19.000 -0.044 0.000 0.814 164 A HN 0.537 nan 8.150 nan 0.000 0.464 165 N N -0.210 118.558 118.700 0.113 0.000 2.310 165 N HA 0.113 4.853 4.740 -0.000 0.000 0.292 165 N C -1.262 174.330 175.510 0.137 0.000 1.049 165 N CA -0.352 52.782 53.050 0.141 0.000 0.849 165 N CB 1.550 40.138 38.487 0.168 0.000 1.532 165 N HN -0.038 nan 8.380 nan 0.000 0.479 166 D N 1.900 122.348 120.400 0.080 0.000 2.378 166 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 166 D C 0.314 176.486 176.300 -0.213 0.000 0.980 166 D CA 1.047 55.002 54.000 -0.074 0.000 0.907 166 D CB 0.234 40.913 40.800 -0.201 0.000 0.899 166 D HN 0.583 nan 8.370 nan 0.000 0.527 167 Y N -0.196 120.139 120.300 0.058 0.000 2.467 167 Y HA 0.308 4.858 4.550 -0.000 0.000 0.250 167 Y C 0.822 176.762 175.900 0.067 0.000 1.155 167 Y CA -0.179 57.952 58.100 0.052 0.000 1.249 167 Y CB 0.754 39.236 38.460 0.037 0.000 1.146 167 Y HN -0.187 nan 8.280 nan 0.000 0.524 168 I N 0.390 121.076 120.570 0.194 0.000 2.378 168 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 168 I C -0.362 175.853 176.117 0.164 0.000 0.992 168 I CA -0.356 61.051 61.300 0.178 0.000 1.154 168 I CB 1.752 39.872 38.000 0.200 0.000 1.315 168 I HN -0.130 nan 8.210 nan 0.000 0.448 169 T N 4.126 118.774 114.554 0.158 0.000 2.807 169 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 169 T C -0.415 174.411 174.700 0.210 0.000 0.993 169 T CA -0.543 61.656 62.100 0.165 0.000 0.970 169 T CB 1.493 70.445 68.868 0.139 0.000 0.950 169 T HN 0.469 nan 8.240 nan 0.000 0.441 170 S N 3.071 118.928 115.700 0.262 0.000 2.561 170 S HA 0.478 4.948 4.470 -0.000 0.000 0.303 170 S C -0.653 174.179 174.600 0.385 0.000 1.110 170 S CA -0.969 57.435 58.200 0.339 0.000 1.034 170 S CB 1.074 64.537 63.200 0.438 0.000 1.010 170 S HN 0.509 nan 8.310 nan 0.000 0.482 171 K N 2.048 122.616 120.400 0.279 0.000 2.413 171 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 171 K C -1.165 175.376 176.600 -0.097 0.000 0.946 171 K CA -0.700 55.665 56.287 0.129 0.000 0.823 171 K CB 1.972 34.451 32.500 -0.036 0.000 1.109 171 K HN 0.314 nan 8.250 nan 0.000 0.427 172 V N 5.333 125.147 119.914 -0.166 0.000 2.406 172 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 172 V C -0.009 175.667 176.094 -0.696 0.000 1.043 172 V CA -0.485 61.525 62.300 -0.484 0.000 0.915 172 V CB 0.520 31.961 31.823 -0.637 0.000 0.988 172 V HN 0.635 nan 8.190 nan 0.000 0.466 173 I N 3.904 124.073 120.570 -0.668 0.000 2.406 173 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 173 I C 0.045 175.929 176.117 -0.389 0.000 0.999 173 I CA -0.485 60.437 61.300 -0.630 0.000 1.124 173 I CB 1.834 39.312 38.000 -0.871 0.000 1.289 173 I HN 0.559 nan 8.210 nan 0.000 0.441 174 D N 5.311 125.562 120.400 -0.248 0.000 2.358 174 D HA 0.136 4.776 4.640 -0.000 0.000 0.258 174 D C 0.876 177.199 176.300 0.038 0.000 1.223 174 D CA 0.097 54.070 54.000 -0.046 0.000 0.886 174 D CB 1.764 42.590 40.800 0.042 0.000 1.120 174 D HN 0.741 nan 8.370 nan 0.000 0.482 175 A N 3.437 126.331 122.820 0.122 0.000 1.933 175 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 175 A C 2.247 179.888 177.584 0.096 0.000 1.175 175 A CA 1.253 53.400 52.037 0.183 0.000 0.628 175 A CB -0.191 18.908 19.000 0.166 0.000 0.814 175 A HN 0.616 nan 8.150 nan 0.000 0.444 176 S N 0.008 115.750 115.700 0.070 0.000 2.399 176 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 176 S C 1.560 176.187 174.600 0.045 0.000 1.022 176 S CA 1.491 59.721 58.200 0.051 0.000 0.983 176 S CB -0.243 62.986 63.200 0.047 0.000 0.803 176 S HN 0.741 nan 8.310 nan 0.000 0.480 177 E N 0.936 121.164 120.200 0.048 0.000 2.478 177 E HA 0.129 4.478 4.350 -0.000 0.000 0.194 177 E C -0.033 176.586 176.600 0.031 0.000 1.045 177 E CA 0.124 56.547 56.400 0.039 0.000 0.868 177 E CB 0.144 29.870 29.700 0.043 0.000 0.885 177 E HN 0.347 nan 8.360 nan 0.000 0.505 178 N N 1.024 119.750 118.700 0.043 0.000 2.642 178 N HA 0.077 4.817 4.740 -0.000 0.000 0.308 178 N C 0.217 175.775 175.510 0.079 0.000 1.914 178 N CA 0.054 53.133 53.050 0.048 0.000 0.893 178 N CB 0.957 39.457 38.487 0.022 0.000 1.322 178 N HN 0.117 nan 8.380 nan 0.000 0.490 179 Q N 0.573 120.404 119.800 0.052 0.000 2.197 179 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 179 Q C 1.489 177.508 176.000 0.033 0.000 0.984 179 Q CA 1.734 57.559 55.803 0.036 0.000 0.869 179 Q CB 0.090 28.841 28.738 0.021 0.000 0.906 179 Q HN 0.508 nan 8.270 nan 0.000 0.426 180 D N 0.566 120.991 120.400 0.042 0.000 2.117 180 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 180 D C 1.829 178.175 176.300 0.076 0.000 0.987 180 D CA 1.053 55.078 54.000 0.041 0.000 0.829 180 D CB -0.451 40.373 40.800 0.041 0.000 0.961 180 D HN 0.303 nan 8.370 nan 0.000 0.460 181 L N 0.542 121.848 121.223 0.138 0.000 2.072 181 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 181 L C 2.950 179.964 176.870 0.239 0.000 1.079 181 L CA 0.989 56.005 54.840 0.293 0.000 0.752 181 L CB -0.474 41.777 42.059 0.321 0.000 0.906 181 L HN 0.058 nan 8.230 nan 0.000 0.436 182 A N -0.293 122.557 122.820 0.050 0.000 1.902 182 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 182 A C 2.306 179.791 177.584 -0.165 0.000 1.181 182 A CA 1.770 53.651 52.037 -0.260 0.000 0.623 182 A CB -0.476 18.439 19.000 -0.142 0.000 0.818 182 A HN 0.384 nan 8.150 nan 0.000 0.443 183 E N 0.251 120.406 120.200 -0.074 0.000 2.106 183 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 183 E C 1.971 178.499 176.600 -0.121 0.000 0.984 183 E CA 1.507 57.858 56.400 -0.081 0.000 0.806 183 E CB -0.304 29.366 29.700 -0.051 0.000 0.750 183 E HN 0.775 nan 8.360 nan 0.000 0.458 184 Q N -1.304 118.413 119.800 -0.140 0.000 2.369 184 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 184 Q C 0.602 176.211 176.000 -0.651 0.000 0.963 184 Q CA 0.697 56.290 55.803 -0.349 0.000 0.894 184 Q CB 0.063 28.578 28.738 -0.373 0.000 0.965 184 Q HN 0.210 nan 8.270 nan 0.000 0.475 185 F N 0.211 120.103 119.950 -0.095 0.000 2.791 185 F HA 0.182 4.709 4.527 -0.000 0.000 0.308 185 F C -0.298 175.394 175.800 -0.179 0.000 1.138 185 F CA -0.603 57.328 58.000 -0.114 0.000 1.294 185 F CB 0.502 39.450 39.000 -0.086 0.000 0.975 185 F HN -0.162 nan 8.300 nan 0.000 0.512 186 Q N -0.180 119.564 119.800 -0.094 0.000 2.423 186 Q HA -0.168 4.172 4.340 -0.000 0.000 0.332 186 Q C -0.461 175.473 176.000 -0.110 0.000 1.355 186 Q CA 0.273 56.021 55.803 -0.091 0.000 0.947 186 Q CB -2.013 26.687 28.738 -0.063 0.000 1.189 186 Q HN 0.186 nan 8.270 nan 0.000 0.418 187 V N 0.339 120.142 119.914 -0.185 0.000 2.427 187 V HA 0.187 4.307 4.120 -0.000 0.000 0.268 187 V C 1.084 177.111 176.094 -0.112 0.000 1.046 187 V CA 0.175 62.348 62.300 -0.212 0.000 0.970 187 V CB 1.141 32.716 31.823 -0.413 0.000 1.001 187 V HN 0.407 nan 8.190 nan 0.000 0.476 188 V N 4.061 123.934 119.914 -0.069 0.000 3.668 188 V HA 0.417 4.537 4.120 -0.000 0.000 0.199 188 V C 1.278 177.362 176.094 -0.016 0.000 1.241 188 V CA 0.700 62.978 62.300 -0.036 0.000 1.308 188 V CB -0.222 31.583 31.823 -0.029 0.000 1.411 188 V HN 0.817 nan 8.190 nan 0.000 0.535 189 G N 1.317 110.111 108.800 -0.011 0.000 2.467 189 G HA2 0.513 4.473 3.960 -0.000 0.000 0.257 189 G HA3 0.513 4.473 3.960 -0.000 0.000 0.257 189 G C -0.661 174.247 174.900 0.013 0.000 1.227 189 G CA 0.397 45.501 45.100 0.006 0.000 0.835 189 G HN 0.650 nan 8.290 nan 0.000 0.556 190 V N -0.190 119.748 119.914 0.040 0.000 3.001 190 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 190 V C -2.322 173.820 176.094 0.082 0.000 1.099 190 V CA -2.452 59.885 62.300 0.061 0.000 0.989 190 V CB 2.083 33.954 31.823 0.081 0.000 1.040 190 V HN 0.688 nan 8.190 nan 0.000 0.434 191 P HA 0.362 nan 4.420 nan 0.000 0.277 191 P C -1.327 175.986 177.300 0.022 0.000 1.240 191 P CA -0.342 62.800 63.100 0.070 0.000 0.798 191 P CB 1.354 33.100 31.700 0.076 0.000 0.979 192 K N 2.088 122.508 120.400 0.034 0.000 2.376 192 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 192 K C -1.088 175.459 176.600 -0.089 0.000 0.939 192 K CA -0.786 55.472 56.287 -0.048 0.000 0.809 192 K CB 0.710 33.204 32.500 -0.009 0.000 1.121 192 K HN 0.219 nan 8.250 nan 0.000 0.425 193 I N 3.928 124.209 120.570 -0.481 0.000 2.359 193 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 193 I C -0.870 174.932 176.117 -0.526 0.000 0.987 193 I CA -0.631 60.283 61.300 -0.643 0.000 1.225 193 I CB 1.931 39.032 38.000 -1.498 0.000 1.366 193 I HN 0.272 nan 8.210 nan 0.000 0.466 194 V N 7.130 126.885 119.914 -0.265 0.000 2.525 194 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 194 V C -0.222 175.662 176.094 -0.349 0.000 1.034 194 V CA -0.546 61.596 62.300 -0.264 0.000 0.863 194 V CB 1.787 33.489 31.823 -0.202 0.000 0.999 194 V HN 0.444 nan 8.190 nan 0.000 0.423 195 I N 4.177 124.569 120.570 -0.296 0.000 2.354 195 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 195 I C 0.237 176.183 176.117 -0.284 0.000 0.989 195 I CA -0.664 60.486 61.300 -0.250 0.000 1.188 195 I CB 1.414 39.357 38.000 -0.094 0.000 1.342 195 I HN 0.717 nan 8.210 nan 0.000 0.457 196 N N 5.202 123.687 118.700 -0.359 0.000 2.714 196 N HA -0.217 4.523 4.740 -0.000 0.000 0.253 196 N C -0.414 174.890 175.510 -0.342 0.000 1.024 196 N CA 0.728 53.594 53.050 -0.306 0.000 0.726 196 N CB -1.006 37.400 38.487 -0.135 0.000 0.908 196 N HN 0.661 nan 8.380 nan 0.000 0.542 197 K N -2.234 117.771 120.400 -0.659 0.000 3.071 197 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 197 K C 1.070 177.655 176.600 -0.025 0.000 0.977 197 K CA 0.862 56.841 56.287 -0.513 0.000 0.721 197 K CB -1.737 30.640 32.500 -0.207 0.000 1.293 197 K HN 0.868 nan 8.250 nan 0.000 0.475 198 G N -1.859 106.888 108.800 -0.088 0.000 2.255 198 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.196 198 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.196 198 G C 0.711 175.619 174.900 0.012 0.000 0.998 198 G CA -0.110 45.032 45.100 0.070 0.000 0.656 198 G HN 0.123 nan 8.290 nan 0.000 0.490 199 V N 0.531 120.428 119.914 -0.028 0.000 2.469 199 V HA 0.337 4.457 4.120 -0.000 0.000 0.251 199 V C 1.503 177.608 176.094 0.017 0.000 1.064 199 V CA 2.499 64.796 62.300 -0.006 0.000 1.066 199 V CB -0.464 31.349 31.823 -0.016 0.000 0.667 199 V HN 1.693 nan 8.190 nan 0.000 0.461 200 A N -0.624 122.196 122.820 0.001 0.000 2.520 200 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 200 A C -0.800 176.753 177.584 -0.052 0.000 1.051 200 A CA -0.620 51.442 52.037 0.040 0.000 0.690 200 A CB 1.580 20.656 19.000 0.127 0.000 1.281 200 A HN 0.313 nan 8.150 nan 0.000 0.402 201 E N 0.194 120.356 120.200 -0.064 0.000 2.366 201 E HA 0.704 5.054 4.350 -0.000 0.000 0.278 201 E C -1.590 174.900 176.600 -0.182 0.000 0.923 201 E CA -0.544 55.750 56.400 -0.177 0.000 0.761 201 E CB 2.654 32.309 29.700 -0.074 0.000 1.231 201 E HN 0.845 nan 8.360 nan 0.000 0.443 202 F N -1.651 118.063 119.950 -0.394 0.000 2.719 202 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 202 F C -1.926 173.726 175.800 -0.246 0.000 1.138 202 F CA -1.007 56.750 58.000 -0.406 0.000 0.943 202 F CB 0.547 39.050 39.000 -0.829 0.000 1.304 202 F HN 0.212 nan 8.300 nan 0.000 0.445 203 V N 1.574 121.532 119.914 0.074 0.000 2.769 203 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 203 V C 0.423 176.588 176.094 0.118 0.000 1.058 203 V CA 0.017 62.333 62.300 0.026 0.000 0.952 203 V CB 1.094 32.921 31.823 0.007 0.000 1.019 203 V HN 1.714 nan 8.190 nan 0.000 0.445 204 G N 2.578 111.421 108.800 0.072 0.000 2.730 204 G HA2 0.266 4.226 3.960 -0.000 0.000 0.686 204 G HA3 0.266 4.226 3.960 -0.000 0.000 0.686 204 G C -0.144 174.857 174.900 0.168 0.000 1.343 204 G CA -0.313 44.831 45.100 0.073 0.000 0.826 204 G HN 1.738 nan 8.290 nan 0.000 0.582 205 A N 1.372 124.282 122.820 0.149 0.000 2.990 205 A HA 0.565 4.885 4.320 -0.000 0.000 0.282 205 A C 0.911 178.634 177.584 0.232 0.000 1.688 205 A CA 0.403 52.586 52.037 0.244 0.000 1.391 205 A CB -0.251 18.901 19.000 0.255 0.000 1.112 205 A HN 0.661 nan 8.150 nan 0.000 0.588 206 Q N 1.220 121.186 119.800 0.276 0.000 2.368 206 Q HA 0.251 4.591 4.340 -0.000 0.000 0.237 206 Q C -2.055 174.091 176.000 0.244 0.000 0.987 206 Q CA -1.579 54.336 55.803 0.187 0.000 0.896 206 Q CB 0.095 28.861 28.738 0.047 0.000 1.241 206 Q HN 0.437 nan 8.270 nan 0.000 0.485 207 P HA -0.125 nan 4.420 nan 0.000 0.267 207 P C 0.296 177.735 177.300 0.232 0.000 1.200 207 P CA 0.256 63.453 63.100 0.162 0.000 0.772 207 P CB 0.515 32.272 31.700 0.096 0.000 0.855 208 E N 2.165 122.493 120.200 0.214 0.000 2.086 208 E HA -0.386 3.964 4.350 -0.000 0.000 0.200 208 E C 1.570 178.347 176.600 0.296 0.000 1.012 208 E CA 1.948 58.505 56.400 0.262 0.000 0.812 208 E CB -0.201 29.581 29.700 0.137 0.000 0.743 208 E HN 0.400 nan 8.360 nan 0.000 0.453 209 N N -0.201 118.604 118.700 0.175 0.000 2.166 209 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 209 N C 1.534 177.096 175.510 0.086 0.000 1.019 209 N CA 1.614 54.740 53.050 0.126 0.000 0.856 209 N CB -0.230 38.295 38.487 0.064 0.000 0.993 209 N HN 0.277 nan 8.380 nan 0.000 0.426 210 A N -0.518 122.340 122.820 0.063 0.000 1.898 210 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 210 A C 2.164 179.729 177.584 -0.032 0.000 1.181 210 A CA 0.919 52.919 52.037 -0.060 0.000 0.620 210 A CB -1.140 17.816 19.000 -0.072 0.000 0.819 210 A HN 0.428 nan 8.150 nan 0.000 0.442 211 F N -0.318 119.624 119.950 -0.013 0.000 2.095 211 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 211 F C 2.072 177.823 175.800 -0.081 0.000 1.104 211 F CA 1.730 59.741 58.000 0.018 0.000 1.232 211 F CB -0.109 39.008 39.000 0.196 0.000 0.987 211 F HN 0.274 nan 8.300 nan 0.000 0.475 212 L N 0.358 121.717 121.223 0.228 0.000 2.079 212 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 212 L C 2.371 179.256 176.870 0.025 0.000 1.081 212 L CA 2.162 57.061 54.840 0.098 0.000 0.752 212 L CB -1.446 40.750 42.059 0.228 0.000 0.896 212 L HN 0.143 nan 8.230 nan 0.000 0.433 213 G N -1.546 107.233 108.800 -0.036 0.000 2.421 213 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 213 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 213 G C 1.378 176.176 174.900 -0.170 0.000 1.171 213 G CA 1.087 46.098 45.100 -0.148 0.000 0.775 213 G HN 0.466 nan 8.290 nan 0.000 0.543 214 Y N 0.863 121.087 120.300 -0.126 0.000 2.165 214 Y HA 0.057 4.607 4.550 -0.000 0.000 0.286 214 Y C 2.075 177.960 175.900 -0.024 0.000 1.155 214 Y CA 0.088 58.134 58.100 -0.089 0.000 1.164 214 Y CB -0.426 37.957 38.460 -0.127 0.000 0.978 214 Y HN 0.079 nan 8.280 nan 0.000 0.513 218 V N 0.058 120.018 119.914 0.078 0.000 2.358 218 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 218 V C 2.221 178.355 176.094 0.067 0.000 1.047 218 V CA 2.484 64.822 62.300 0.065 0.000 1.035 218 V CB -0.889 30.977 31.823 0.073 0.000 0.658 218 V HN 0.673 nan 8.190 nan 0.000 0.452 219 Y N 1.480 121.778 120.300 -0.003 0.000 2.128 219 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 219 Y C 2.453 178.341 175.900 -0.019 0.000 1.154 219 Y CA 2.098 60.190 58.100 -0.013 0.000 1.149 219 Y CB -0.344 38.109 38.460 -0.012 0.000 0.976 219 Y HN 0.383 nan 8.280 nan 0.000 0.505 220 E N 0.134 120.232 120.200 -0.169 0.000 2.058 220 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 220 E C 2.213 178.687 176.600 -0.209 0.000 0.997 220 E CA 1.677 57.937 56.400 -0.233 0.000 0.801 220 E CB -0.214 29.443 29.700 -0.071 0.000 0.746 220 E HN 0.419 nan 8.360 nan 0.000 0.450 221 K N 0.863 121.190 120.400 -0.121 0.000 2.057 221 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 221 K C 2.050 178.581 176.600 -0.115 0.000 1.049 221 K CA 0.990 57.222 56.287 -0.091 0.000 0.931 221 K CB -0.035 32.438 32.500 -0.045 0.000 0.714 221 K HN 0.064 nan 8.250 nan 0.000 0.440 222 L N 0.636 121.778 121.223 -0.134 0.000 2.093 222 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 222 L C 2.534 179.293 176.870 -0.185 0.000 1.085 222 L CA 1.083 55.849 54.840 -0.123 0.000 0.755 222 L CB -0.431 41.581 42.059 -0.078 0.000 0.904 222 L HN 0.151 nan 8.230 nan 0.000 0.435 223 K N 0.689 120.884 120.400 -0.342 0.000 2.026 223 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 223 K C 2.182 178.666 176.600 -0.194 0.000 1.048 223 K CA 1.482 57.558 56.287 -0.351 0.000 0.929 223 K CB -0.105 32.046 32.500 -0.582 0.000 0.713 223 K HN 0.092 nan 8.250 nan 0.000 0.439 224 R N 0.464 120.865 120.500 -0.165 0.000 2.082 224 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 224 R C 2.331 178.584 176.300 -0.078 0.000 1.136 224 R CA 2.142 58.180 56.100 -0.103 0.000 0.935 224 R CB -0.491 29.758 30.300 -0.084 0.000 0.842 224 R HN 0.423 nan 8.270 nan 0.000 0.430 225 E N 0.661 120.817 120.200 -0.073 0.000 2.118 225 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 225 E C 2.002 178.574 176.600 -0.047 0.000 0.992 225 E CA 1.096 57.465 56.400 -0.051 0.000 0.804 225 E CB -0.117 29.556 29.700 -0.044 0.000 0.741 225 E HN 0.271 nan 8.360 nan 0.000 0.458 226 K N 0.884 121.248 120.400 -0.061 0.000 2.147 226 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 226 K C 1.634 178.210 176.600 -0.040 0.000 1.049 226 K CA 1.154 57.412 56.287 -0.047 0.000 0.936 226 K CB 0.234 32.699 32.500 -0.059 0.000 0.722 226 K HN -0.028 nan 8.250 nan 0.000 0.446 227 E N 0.824 120.994 120.200 -0.050 0.000 2.435 227 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 227 E C -0.037 176.544 176.600 -0.031 0.000 1.029 227 E CA 0.278 56.654 56.400 -0.039 0.000 0.865 227 E CB 0.159 29.831 29.700 -0.045 0.000 0.833 227 E HN 0.335 nan 8.360 nan 0.000 0.510 228 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 228 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 228 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 228 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 228 Q HN 0.000 nan 8.270 nan 0.000 0.481