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 3ezx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANQEIFDKLR DAIVNQNVAG TPELCKEALA AGVPALDIIT KGLSVGMKIV DATA SEQUENCE GDKFEAAEIF LPQIMMSGKA MSNAMEVLTP ELEKNKKXXX EAGLAITFVA DATA SEQUENCE EGDIHDIGHR LVTTMLGANG FQIVDLGVDV LNENVVEEAA KHKGEKVLLV DATA SEQUENCE GSALMTTSML GQKDLMDRLN EEKLRDSVKC MFGGAPVSDK WIEEIGADAT DATA SEQUENCE AENAAEAAKV ALEVM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 N N -1.366 117.282 118.700 -0.087 0.000 2.863 3 N HA -0.309 4.431 4.740 0.000 0.000 0.245 3 N C 1.030 176.339 175.510 -0.335 0.000 1.001 3 N CA 1.016 53.886 53.050 -0.301 0.000 0.901 3 N CB -0.593 37.557 38.487 -0.562 0.000 1.124 3 N HN 0.696 nan 8.380 nan 0.000 0.582 4 Q N 1.599 121.403 119.800 0.006 0.000 2.152 4 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 4 Q C 1.785 177.833 176.000 0.079 0.000 0.985 4 Q CA 2.306 58.219 55.803 0.182 0.000 0.863 4 Q CB -0.094 28.732 28.738 0.147 0.000 0.904 4 Q HN 0.640 nan 8.270 nan 0.000 0.422 5 E N -0.911 119.279 120.200 -0.016 0.000 2.031 5 E HA -0.206 4.145 4.350 0.000 0.000 0.193 5 E C 1.716 178.294 176.600 -0.036 0.000 0.994 5 E CA 1.305 57.695 56.400 -0.017 0.000 0.800 5 E CB -0.272 29.408 29.700 -0.032 0.000 0.752 5 E HN 0.441 nan 8.360 nan 0.000 0.447 6 I N 0.421 120.910 120.570 -0.134 0.000 2.614 6 I HA -0.153 4.017 4.170 0.000 0.000 0.258 6 I C 1.330 177.410 176.117 -0.062 0.000 1.189 6 I CA 0.840 62.058 61.300 -0.136 0.000 1.462 6 I CB -0.253 37.618 38.000 -0.216 0.000 1.092 6 I HN 0.128 nan 8.210 nan 0.000 0.442 7 F N 0.898 120.847 119.950 -0.002 0.000 2.113 7 F HA -0.153 4.374 4.527 0.000 0.000 0.297 7 F C 2.397 178.196 175.800 -0.003 0.000 1.103 7 F CA 1.362 59.360 58.000 -0.003 0.000 1.248 7 F CB -1.152 37.846 39.000 -0.003 0.000 0.999 7 F HN 0.142 nan 8.300 nan 0.000 0.475 8 D N 0.311 120.829 120.400 0.197 0.000 2.123 8 D HA -0.164 4.476 4.640 0.000 0.000 0.196 8 D C 2.118 178.461 176.300 0.071 0.000 0.992 8 D CA 1.181 55.244 54.000 0.105 0.000 0.833 8 D CB -0.354 40.490 40.800 0.074 0.000 0.954 8 D HN 0.304 nan 8.370 nan 0.000 0.455 9 K N 0.307 120.740 120.400 0.056 0.000 2.057 9 K HA -0.058 4.262 4.320 0.000 0.000 0.207 9 K C 2.397 179.022 176.600 0.041 0.000 1.049 9 K CA 0.544 56.852 56.287 0.034 0.000 0.931 9 K CB -0.100 32.408 32.500 0.013 0.000 0.714 9 K HN 0.144 nan 8.250 nan 0.000 0.440 10 L N 0.551 121.812 121.223 0.064 0.000 2.027 10 L HA -0.145 4.195 4.340 0.000 0.000 0.206 10 L C 2.763 179.667 176.870 0.057 0.000 1.074 10 L CA 1.095 55.975 54.840 0.067 0.000 0.745 10 L CB -0.432 41.692 42.059 0.109 0.000 0.898 10 L HN 0.190 nan 8.230 nan 0.000 0.433 11 R N 0.428 120.969 120.500 0.068 0.000 2.083 11 R HA -0.205 4.136 4.340 0.000 0.000 0.237 11 R C 1.757 178.074 176.300 0.029 0.000 1.137 11 R CA 2.194 58.320 56.100 0.043 0.000 0.951 11 R CB -0.304 30.022 30.300 0.043 0.000 0.851 11 R HN 0.345 nan 8.270 nan 0.000 0.434 12 D N 0.348 120.767 120.400 0.031 0.000 2.178 12 D HA -0.091 4.549 4.640 0.000 0.000 0.202 12 D C 1.751 178.062 176.300 0.018 0.000 0.974 12 D CA 1.282 55.295 54.000 0.022 0.000 0.841 12 D CB -0.199 40.614 40.800 0.022 0.000 0.953 12 D HN 0.422 nan 8.370 nan 0.000 0.478 13 A N 1.066 123.898 122.820 0.020 0.000 1.972 13 A HA -0.152 4.168 4.320 0.000 0.000 0.219 13 A C 2.149 179.741 177.584 0.013 0.000 1.169 13 A CA 0.867 52.914 52.037 0.016 0.000 0.635 13 A CB -0.347 18.664 19.000 0.017 0.000 0.810 13 A HN 0.115 nan 8.150 nan 0.000 0.446 14 I N -0.324 120.254 120.570 0.014 0.000 2.277 14 I HA -0.123 4.047 4.170 0.000 0.000 0.243 14 I C 2.499 178.620 176.117 0.006 0.000 1.094 14 I CA 1.005 62.309 61.300 0.008 0.000 1.393 14 I CB -1.385 36.619 38.000 0.007 0.000 1.078 14 I HN 0.134 nan 8.210 nan 0.000 0.417 15 V N 1.720 121.639 119.914 0.008 0.000 2.392 15 V HA -0.222 3.898 4.120 0.000 0.000 0.249 15 V C 1.353 177.453 176.094 0.010 0.000 1.059 15 V CA 1.553 63.857 62.300 0.007 0.000 1.051 15 V CB -0.794 31.034 31.823 0.008 0.000 0.658 15 V HN 0.456 nan 8.190 nan 0.000 0.455 16 N N 0.167 118.874 118.700 0.012 0.000 2.327 16 N HA 0.136 4.876 4.740 0.000 0.000 0.231 16 N C 0.130 175.648 175.510 0.014 0.000 1.130 16 N CA -0.061 52.997 53.050 0.013 0.000 0.845 16 N CB 0.553 39.048 38.487 0.013 0.000 1.073 16 N HN 0.431 nan 8.380 nan 0.000 0.496 17 Q N 0.138 119.945 119.800 0.012 0.000 2.416 17 Q HA -0.214 4.126 4.340 0.000 0.000 0.319 17 Q C -0.417 175.589 176.000 0.011 0.000 1.318 17 Q CA 0.463 56.273 55.803 0.011 0.000 0.915 17 Q CB -2.135 26.612 28.738 0.016 0.000 1.184 17 Q HN 0.247 nan 8.270 nan 0.000 0.444 18 N N -0.001 118.705 118.700 0.010 0.000 3.034 18 N HA 0.153 4.893 4.740 0.000 0.000 0.265 18 N C 0.614 176.128 175.510 0.007 0.000 1.166 18 N CA -0.004 53.052 53.050 0.009 0.000 1.081 18 N CB 0.291 38.784 38.487 0.010 0.000 1.378 18 N HN 0.131 nan 8.380 nan 0.000 0.520 19 V N 1.862 121.780 119.914 0.006 0.000 2.255 19 V HA -0.269 3.851 4.120 0.000 0.000 0.247 19 V C 2.392 178.489 176.094 0.005 0.000 1.051 19 V CA 2.263 64.566 62.300 0.005 0.000 1.018 19 V CB -1.072 30.753 31.823 0.003 0.000 0.641 19 V HN 0.619 nan 8.190 nan 0.000 0.445 20 A N 0.538 123.361 122.820 0.005 0.000 1.933 20 A HA -0.073 4.247 4.320 0.000 0.000 0.218 20 A C 2.392 179.979 177.584 0.004 0.000 1.175 20 A CA 2.020 54.059 52.037 0.004 0.000 0.628 20 A CB -1.169 17.834 19.000 0.004 0.000 0.814 20 A HN 0.549 nan 8.150 nan 0.000 0.444 21 G N -1.337 107.466 108.800 0.005 0.000 2.394 21 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 21 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 21 G C 1.529 176.432 174.900 0.006 0.000 1.165 21 G CA 1.475 46.578 45.100 0.005 0.000 0.784 21 G HN 0.397 nan 8.290 nan 0.000 0.535 22 T N 2.257 116.816 114.554 0.008 0.000 2.680 22 T HA -0.155 4.195 4.350 0.000 0.000 0.268 22 T C 0.178 174.883 174.700 0.009 0.000 1.033 22 T CA 1.933 64.039 62.100 0.010 0.000 1.152 22 T CB -0.957 67.917 68.868 0.010 0.000 0.859 22 T HN 0.298 nan 8.240 nan 0.000 0.452 23 P HA -0.032 nan 4.420 nan 0.000 0.216 23 P C 1.617 178.919 177.300 0.003 0.000 1.153 23 P CA 0.881 63.984 63.100 0.005 0.000 0.848 23 P CB -0.023 31.680 31.700 0.004 0.000 0.787 24 E N -0.233 119.968 120.200 0.002 0.000 2.085 24 E HA -0.147 4.203 4.350 0.000 0.000 0.194 24 E C 2.110 178.708 176.600 -0.003 0.000 0.994 24 E CA 1.115 57.515 56.400 -0.001 0.000 0.801 24 E CB -1.107 28.592 29.700 -0.001 0.000 0.743 24 E HN 0.324 nan 8.360 nan 0.000 0.453 25 L N -0.040 121.183 121.223 -0.001 0.000 2.141 25 L HA -0.140 4.200 4.340 0.000 0.000 0.209 25 L C 2.656 179.524 176.870 -0.003 0.000 1.094 25 L CA 0.667 55.505 54.840 -0.004 0.000 0.763 25 L CB -0.395 41.666 42.059 0.003 0.000 0.908 25 L HN 0.156 nan 8.230 nan 0.000 0.437 26 C N 0.148 119.451 119.300 0.004 0.000 2.425 26 C HA -0.137 4.323 4.460 0.000 0.000 0.277 26 C C 2.807 177.797 174.990 -0.000 0.000 1.280 26 C CA 0.829 59.852 59.018 0.008 0.000 1.744 26 C CB -0.609 27.138 27.740 0.012 0.000 1.989 26 C HN 0.435 nan 8.230 nan 0.000 0.491 27 K N 0.445 120.843 120.400 -0.003 0.000 2.062 27 K HA -0.137 4.183 4.320 0.000 0.000 0.205 27 K C 2.083 178.675 176.600 -0.014 0.000 1.051 27 K CA 1.031 57.314 56.287 -0.007 0.000 0.941 27 K CB -0.238 32.259 32.500 -0.005 0.000 0.719 27 K HN 0.567 nan 8.250 nan 0.000 0.440 28 E N 1.071 121.260 120.200 -0.017 0.000 2.058 28 E HA -0.220 4.130 4.350 0.000 0.000 0.194 28 E C 1.962 178.537 176.600 -0.040 0.000 0.997 28 E CA 1.244 57.628 56.400 -0.027 0.000 0.801 28 E CB -0.041 29.642 29.700 -0.028 0.000 0.746 28 E HN 0.299 nan 8.360 nan 0.000 0.450 29 A N 0.898 123.691 122.820 -0.046 0.000 1.898 29 A HA -0.146 4.174 4.320 0.000 0.000 0.216 29 A C 2.136 179.690 177.584 -0.051 0.000 1.181 29 A CA 1.135 53.129 52.037 -0.073 0.000 0.620 29 A CB -0.682 18.273 19.000 -0.075 0.000 0.819 29 A HN 0.359 nan 8.150 nan 0.000 0.442 30 L N -0.110 121.097 121.223 -0.025 0.000 2.012 30 L HA -0.134 4.206 4.340 0.000 0.000 0.210 30 L C 2.730 179.589 176.870 -0.018 0.000 1.073 30 L CA 2.207 57.039 54.840 -0.014 0.000 0.748 30 L CB -0.661 41.395 42.059 -0.005 0.000 0.891 30 L HN 0.359 nan 8.230 nan 0.000 0.431 31 A N -1.135 121.673 122.820 -0.020 0.000 2.121 31 A HA 0.072 4.392 4.320 0.000 0.000 0.218 31 A C 2.026 179.594 177.584 -0.025 0.000 1.154 31 A CA 1.157 53.182 52.037 -0.019 0.000 0.679 31 A CB -0.867 18.122 19.000 -0.018 0.000 0.795 31 A HN 0.462 nan 8.150 nan 0.000 0.458 32 A N -1.358 121.440 122.820 -0.037 0.000 2.370 32 A HA 0.448 4.768 4.320 0.000 0.000 0.238 32 A C 1.603 179.162 177.584 -0.042 0.000 1.289 32 A CA 0.856 52.865 52.037 -0.046 0.000 0.885 32 A CB -1.171 17.787 19.000 -0.070 0.000 0.961 32 A HN 1.750 nan 8.150 nan 0.000 0.499 33 G N -1.207 107.577 108.800 -0.028 0.000 2.155 33 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 33 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 33 G C 0.195 175.085 174.900 -0.016 0.000 0.983 33 G CA 0.324 45.413 45.100 -0.018 0.000 0.676 33 G HN 0.816 nan 8.290 nan 0.000 0.528 34 V N 2.633 122.531 119.914 -0.026 0.000 2.498 34 V HA 0.425 4.545 4.120 0.000 0.000 0.279 34 V C -1.086 175.020 176.094 0.020 0.000 1.048 34 V CA -1.347 60.945 62.300 -0.013 0.000 0.967 34 V CB 1.389 33.175 31.823 -0.062 0.000 0.988 34 V HN 0.261 nan 8.190 nan 0.000 0.473 35 P HA 0.133 nan 4.420 nan 0.000 0.271 35 P C 0.644 177.978 177.300 0.056 0.000 1.226 35 P CA -0.001 63.126 63.100 0.044 0.000 0.765 35 P CB 1.282 33.010 31.700 0.046 0.000 0.835 36 A N 4.389 127.232 122.820 0.038 0.000 1.954 36 A HA -0.250 4.070 4.320 0.000 0.000 0.222 36 A C 1.941 179.551 177.584 0.043 0.000 1.199 36 A CA 1.856 53.915 52.037 0.037 0.000 0.657 36 A CB -1.471 17.542 19.000 0.021 0.000 0.823 36 A HN 0.520 nan 8.150 nan 0.000 0.463 37 L N -0.389 120.855 121.223 0.034 0.000 2.141 37 L HA -0.121 4.219 4.340 0.000 0.000 0.209 37 L C 1.548 178.437 176.870 0.033 0.000 1.094 37 L CA 2.348 57.202 54.840 0.023 0.000 0.763 37 L CB -0.645 41.421 42.059 0.012 0.000 0.908 37 L HN 0.402 nan 8.230 nan 0.000 0.437 38 D N -1.018 119.425 120.400 0.071 0.000 2.183 38 D HA -0.099 4.541 4.640 0.000 0.000 0.203 38 D C 2.309 178.716 176.300 0.178 0.000 0.969 38 D CA 1.016 55.077 54.000 0.102 0.000 0.842 38 D CB 0.003 40.927 40.800 0.208 0.000 0.957 38 D HN 0.318 nan 8.370 nan 0.000 0.484 39 I N 0.386 121.083 120.570 0.213 0.000 2.286 39 I HA -0.228 3.942 4.170 0.000 0.000 0.248 39 I C 2.021 178.210 176.117 0.121 0.000 1.115 39 I CA 0.852 62.288 61.300 0.227 0.000 1.392 39 I CB -0.142 37.933 38.000 0.125 0.000 1.065 39 I HN 0.051 nan 8.210 nan 0.000 0.418 40 I N 0.388 120.992 120.570 0.057 0.000 2.141 40 I HA -0.248 3.922 4.170 0.000 0.000 0.236 40 I C 2.847 178.953 176.117 -0.019 0.000 1.071 40 I CA 1.968 63.278 61.300 0.017 0.000 1.345 40 I CB -0.720 37.283 38.000 0.005 0.000 1.066 40 I HN 0.322 nan 8.210 nan 0.000 0.406 41 T N -1.210 113.319 114.554 -0.043 0.000 2.867 41 T HA -0.144 4.207 4.350 0.000 0.000 0.268 41 T C 1.698 176.302 174.700 -0.159 0.000 1.057 41 T CA 1.129 63.179 62.100 -0.083 0.000 1.136 41 T CB -0.228 68.594 68.868 -0.077 0.000 0.874 41 T HN 0.259 nan 8.240 nan 0.000 0.466 42 K N 0.205 120.444 120.400 -0.268 0.000 2.353 42 K HA 0.354 4.675 4.320 0.000 0.000 0.195 42 K C 1.875 178.229 176.600 -0.410 0.000 1.031 42 K CA 0.324 56.281 56.287 -0.551 0.000 1.079 42 K CB 0.545 32.278 32.500 -1.278 0.000 0.857 42 K HN 0.499 nan 8.250 nan 0.000 0.535 43 G N 0.341 109.079 108.800 -0.104 0.000 2.485 43 G HA2 0.024 3.984 3.960 0.000 0.000 0.192 43 G HA3 0.024 3.984 3.960 0.000 0.000 0.192 43 G C 1.140 176.061 174.900 0.035 0.000 1.368 43 G CA -0.290 44.849 45.100 0.066 0.000 0.685 43 G HN -0.048 nan 8.290 nan 0.000 0.608 44 L N 1.386 122.632 121.223 0.037 0.000 1.994 44 L HA -0.073 4.267 4.340 0.000 0.000 0.208 44 L C 3.095 179.964 176.870 -0.001 0.000 1.071 44 L CA 1.606 56.458 54.840 0.020 0.000 0.745 44 L CB -0.597 41.474 42.059 0.020 0.000 0.892 44 L HN 0.192 nan 8.230 nan 0.000 0.431 45 S N -0.318 115.374 115.700 -0.014 0.000 2.370 45 S HA -0.151 4.319 4.470 0.000 0.000 0.226 45 S C 2.073 176.656 174.600 -0.029 0.000 1.033 45 S CA 1.285 59.470 58.200 -0.025 0.000 1.011 45 S CB -0.317 62.862 63.200 -0.035 0.000 0.852 45 S HN 0.168 nan 8.310 nan 0.000 0.457 46 V N 1.615 121.506 119.914 -0.039 0.000 2.287 46 V HA -0.180 3.940 4.120 0.000 0.000 0.248 46 V C 2.612 178.694 176.094 -0.019 0.000 1.053 46 V CA 2.027 64.304 62.300 -0.038 0.000 1.027 46 V CB -1.498 30.294 31.823 -0.051 0.000 0.646 46 V HN 0.592 nan 8.190 nan 0.000 0.447 47 G N -0.982 107.813 108.800 -0.008 0.000 2.402 47 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 47 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 47 G C 1.562 176.459 174.900 -0.005 0.000 1.162 47 G CA 1.113 46.213 45.100 -0.001 0.000 0.777 47 G HN 0.407 nan 8.290 nan 0.000 0.539 48 M N 0.663 120.258 119.600 -0.009 0.000 2.202 48 M HA 0.058 4.539 4.480 0.000 0.000 0.262 48 M C 2.252 178.543 176.300 -0.014 0.000 1.063 48 M CA 1.590 56.883 55.300 -0.013 0.000 1.097 48 M CB -0.237 32.355 32.600 -0.013 0.000 1.382 48 M HN 0.280 nan 8.290 nan 0.000 0.413 49 K N -0.110 120.281 120.400 -0.015 0.000 2.025 49 K HA -0.124 4.196 4.320 0.000 0.000 0.207 49 K C 1.840 178.436 176.600 -0.007 0.000 1.049 49 K CA 1.666 57.945 56.287 -0.014 0.000 0.933 49 K CB -0.282 32.207 32.500 -0.019 0.000 0.714 49 K HN 0.410 nan 8.250 nan 0.000 0.438 50 I N 0.961 121.527 120.570 -0.007 0.000 2.208 50 I HA -0.266 3.904 4.170 0.000 0.000 0.245 50 I C 2.152 178.271 176.117 0.003 0.000 1.097 50 I CA 0.964 62.262 61.300 -0.003 0.000 1.363 50 I CB -0.140 37.858 38.000 -0.003 0.000 1.051 50 I HN 0.009 nan 8.210 nan 0.000 0.413 51 V N 0.988 120.903 119.914 0.002 0.000 2.594 51 V HA -0.181 3.939 4.120 0.000 0.000 0.253 51 V C 2.501 178.609 176.094 0.024 0.000 1.069 51 V CA 1.965 64.269 62.300 0.007 0.000 1.082 51 V CB -1.258 30.561 31.823 -0.008 0.000 0.680 51 V HN 0.579 nan 8.190 nan 0.000 0.469 52 G N -0.239 108.571 108.800 0.015 0.000 2.394 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 52 G C 1.233 176.180 174.900 0.078 0.000 1.165 52 G CA 0.844 45.966 45.100 0.036 0.000 0.784 52 G HN 0.501 nan 8.290 nan 0.000 0.535 53 D N 0.836 121.259 120.400 0.038 0.000 2.097 53 D HA -0.064 4.576 4.640 0.000 0.000 0.195 53 D C 2.365 178.676 176.300 0.017 0.000 0.989 53 D CA 0.819 54.833 54.000 0.024 0.000 0.827 53 D CB -0.214 40.588 40.800 0.003 0.000 0.966 53 D HN 0.247 nan 8.370 nan 0.000 0.456 54 K N -0.093 120.315 120.400 0.014 0.000 2.074 54 K HA -0.178 4.142 4.320 0.000 0.000 0.209 54 K C 2.124 178.700 176.600 -0.040 0.000 1.048 54 K CA 0.924 57.199 56.287 -0.020 0.000 0.926 54 K CB -0.316 32.175 32.500 -0.015 0.000 0.713 54 K HN 0.115 nan 8.250 nan 0.000 0.444 55 F N 1.732 121.601 119.950 -0.135 0.000 2.113 55 F HA -0.166 4.361 4.527 0.000 0.000 0.297 55 F C 2.263 177.985 175.800 -0.129 0.000 1.103 55 F CA 1.446 59.347 58.000 -0.165 0.000 1.248 55 F CB 0.015 38.958 39.000 -0.095 0.000 0.999 55 F HN 0.029 nan 8.300 nan 0.000 0.475 56 E N -0.087 120.131 120.200 0.030 0.000 2.401 56 E HA -0.126 4.225 4.350 0.000 0.000 0.199 56 E C 1.456 177.982 176.600 -0.122 0.000 1.023 56 E CA 0.644 57.011 56.400 -0.055 0.000 0.859 56 E CB -0.129 29.591 29.700 0.033 0.000 0.780 56 E HN 0.447 nan 8.360 nan 0.000 0.523 57 A N -0.220 122.520 122.820 -0.133 0.000 2.423 57 A HA 0.528 4.848 4.320 0.000 0.000 0.246 57 A C 1.082 178.561 177.584 -0.175 0.000 1.278 57 A CA 0.583 52.547 52.037 -0.120 0.000 0.903 57 A CB 0.086 19.038 19.000 -0.080 0.000 0.997 57 A HN 0.308 nan 8.150 nan 0.000 0.510 58 A N -0.260 122.377 122.820 -0.306 0.000 2.826 58 A HA -0.250 4.070 4.320 0.000 0.000 0.274 58 A C 0.993 178.305 177.584 -0.453 0.000 1.443 58 A CA 1.576 53.373 52.037 -0.399 0.000 0.833 58 A CB -2.272 16.651 19.000 -0.128 0.000 1.023 58 A HN 0.675 nan 8.150 nan 0.000 0.600 59 E N -0.938 119.016 120.200 -0.410 0.000 2.140 59 E HA 0.218 4.568 4.350 0.000 0.000 0.191 59 E C 1.189 177.543 176.600 -0.410 0.000 0.973 59 E CA 1.053 57.282 56.400 -0.284 0.000 0.829 59 E CB 0.054 29.667 29.700 -0.146 0.000 0.781 59 E HN 1.053 nan 8.360 nan 0.000 0.466 60 I N -3.310 116.922 120.570 -0.563 0.000 3.206 60 I HA 0.534 4.704 4.170 0.000 0.000 0.313 60 I C -0.737 174.899 176.117 -0.801 0.000 1.103 60 I CA -1.015 60.023 61.300 -0.436 0.000 0.985 60 I CB 1.448 39.397 38.000 -0.087 0.000 1.240 60 I HN -0.263 nan 8.210 nan 0.000 0.464 61 F N -0.506 119.574 119.950 0.216 0.000 3.117 61 F HA 0.480 5.007 4.527 0.000 0.000 0.345 61 F C 0.950 176.964 175.800 0.356 0.000 1.278 61 F CA -0.774 57.419 58.000 0.322 0.000 1.035 61 F CB 0.535 39.620 39.000 0.142 0.000 1.531 61 F HN 0.269 nan 8.300 nan 0.000 0.515 62 L N 0.613 122.167 121.223 0.552 0.000 2.191 62 L HA -0.080 4.260 4.340 0.000 0.000 0.212 62 L C -1.129 175.825 176.870 0.139 0.000 1.103 62 L CA 1.535 56.530 54.840 0.258 0.000 0.769 62 L CB -1.253 40.935 42.059 0.214 0.000 0.908 62 L HN 0.335 nan 8.230 nan 0.000 0.438 63 P HA -0.130 nan 4.420 nan 0.000 0.219 63 P C 1.315 178.660 177.300 0.076 0.000 1.150 63 P CA 0.918 64.076 63.100 0.096 0.000 0.814 63 P CB 0.165 31.924 31.700 0.100 0.000 0.787 64 Q N -1.047 118.815 119.800 0.104 0.000 2.123 64 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 64 Q C 1.980 177.991 176.000 0.019 0.000 0.966 64 Q CA 1.115 56.957 55.803 0.066 0.000 0.845 64 Q CB -0.785 28.002 28.738 0.082 0.000 0.907 64 Q HN 0.191 nan 8.270 nan 0.000 0.439 65 I N -0.134 120.430 120.570 -0.010 0.000 2.353 65 I HA -0.175 3.995 4.170 0.000 0.000 0.248 65 I C 1.945 178.015 176.117 -0.077 0.000 1.119 65 I CA 1.328 62.567 61.300 -0.102 0.000 1.417 65 I CB -0.842 36.984 38.000 -0.291 0.000 1.078 65 I HN 0.345 nan 8.210 nan 0.000 0.421 66 M N -0.437 119.135 119.600 -0.046 0.000 2.086 66 M HA -0.211 4.269 4.480 0.000 0.000 0.261 66 M C 2.397 178.681 176.300 -0.026 0.000 1.067 66 M CA 1.886 57.162 55.300 -0.040 0.000 1.116 66 M CB -0.354 32.234 32.600 -0.020 0.000 1.348 66 M HN 0.112 nan 8.290 nan 0.000 0.407 67 M N -0.822 118.772 119.600 -0.010 0.000 2.229 67 M HA -0.137 4.343 4.480 0.000 0.000 0.264 67 M C 2.160 178.455 176.300 -0.008 0.000 1.063 67 M CA 1.236 56.533 55.300 -0.004 0.000 1.114 67 M CB -0.285 32.320 32.600 0.008 0.000 1.387 67 M HN 0.185 nan 8.290 nan 0.000 0.420 68 S N 0.246 115.937 115.700 -0.014 0.000 2.406 68 S HA -0.026 4.444 4.470 0.000 0.000 0.228 68 S C 1.939 176.527 174.600 -0.019 0.000 1.020 68 S CA 1.183 59.374 58.200 -0.015 0.000 0.965 68 S CB -0.448 62.740 63.200 -0.021 0.000 0.798 68 S HN 0.672 nan 8.310 nan 0.000 0.488 69 G N 1.695 110.477 108.800 -0.030 0.000 2.404 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 69 G C 1.418 176.306 174.900 -0.019 0.000 1.174 69 G CA 1.085 46.167 45.100 -0.029 0.000 0.780 69 G HN 0.419 nan 8.290 nan 0.000 0.537 70 K N 1.202 121.591 120.400 -0.019 0.000 2.148 70 K HA 0.194 4.514 4.320 0.000 0.000 0.204 70 K C 2.572 179.168 176.600 -0.006 0.000 1.050 70 K CA 1.417 57.697 56.287 -0.012 0.000 0.942 70 K CB -0.563 31.931 32.500 -0.010 0.000 0.724 70 K HN 0.165 nan 8.250 nan 0.000 0.446 71 A N 0.515 123.333 122.820 -0.005 0.000 1.902 71 A HA -0.147 4.173 4.320 0.000 0.000 0.217 71 A C 2.261 179.846 177.584 0.002 0.000 1.181 71 A CA 1.813 53.850 52.037 0.000 0.000 0.623 71 A CB -0.494 18.507 19.000 0.001 0.000 0.818 71 A HN 0.479 nan 8.150 nan 0.000 0.443 72 M N -0.605 118.995 119.600 -0.000 0.000 2.288 72 M HA -0.066 4.414 4.480 0.000 0.000 0.266 72 M C 2.005 178.306 176.300 0.002 0.000 1.072 72 M CA 1.330 56.631 55.300 0.002 0.000 1.132 72 M CB 0.019 32.620 32.600 0.001 0.000 1.386 72 M HN 0.422 nan 8.290 nan 0.000 0.432 73 S N 0.883 116.583 115.700 0.000 0.000 2.383 73 S HA -0.096 4.374 4.470 0.000 0.000 0.227 73 S C 1.377 175.978 174.600 0.002 0.000 1.026 73 S CA 1.416 59.617 58.200 0.002 0.000 0.981 73 S CB -0.648 62.551 63.200 -0.001 0.000 0.818 73 S HN 0.618 nan 8.310 nan 0.000 0.472 74 N N 1.321 120.022 118.700 0.002 0.000 2.244 74 N HA -0.016 4.724 4.740 0.000 0.000 0.183 74 N C 1.923 177.436 175.510 0.004 0.000 1.016 74 N CA 0.824 53.875 53.050 0.003 0.000 0.866 74 N CB -0.188 38.301 38.487 0.002 0.000 0.980 74 N HN 0.401 nan 8.380 nan 0.000 0.430 75 A N 1.245 124.068 122.820 0.005 0.000 1.930 75 A HA -0.085 4.235 4.320 0.000 0.000 0.217 75 A C 2.126 179.714 177.584 0.007 0.000 1.175 75 A CA 1.040 53.082 52.037 0.008 0.000 0.627 75 A CB -0.220 18.787 19.000 0.011 0.000 0.815 75 A HN 0.157 nan 8.150 nan 0.000 0.443 76 M N -0.174 119.429 119.600 0.004 0.000 2.296 76 M HA -0.104 4.377 4.480 0.000 0.000 0.265 76 M C 1.698 177.998 176.300 0.000 0.000 1.064 76 M CA 1.151 56.452 55.300 0.001 0.000 1.109 76 M CB -1.225 31.375 32.600 -0.001 0.000 1.396 76 M HN 0.539 nan 8.290 nan 0.000 0.430 77 E N -0.283 119.918 120.200 0.002 0.000 2.204 77 E HA -0.105 4.245 4.350 0.000 0.000 0.194 77 E C 2.040 178.641 176.600 0.002 0.000 0.989 77 E CA 0.930 57.331 56.400 0.002 0.000 0.824 77 E CB 0.086 29.787 29.700 0.003 0.000 0.756 77 E HN 0.308 nan 8.360 nan 0.000 0.477 78 V N 0.855 120.771 119.914 0.003 0.000 2.725 78 V HA -0.101 4.019 4.120 0.000 0.000 0.247 78 V C 1.990 178.087 176.094 0.004 0.000 1.058 78 V CA 0.932 63.234 62.300 0.003 0.000 1.080 78 V CB -0.109 31.716 31.823 0.004 0.000 0.713 78 V HN 0.219 nan 8.190 nan 0.000 0.465 79 L N -0.878 120.348 121.223 0.005 0.000 2.249 79 L HA -0.010 4.330 4.340 0.000 0.000 0.207 79 L C 2.558 179.429 176.870 0.001 0.000 1.090 79 L CA 0.930 55.773 54.840 0.005 0.000 0.802 79 L CB -0.940 41.124 42.059 0.009 0.000 0.947 79 L HN 0.249 nan 8.230 nan 0.000 0.453 80 T N 1.323 115.876 114.554 -0.002 0.000 2.624 80 T HA -0.128 4.222 4.350 0.000 0.000 0.268 80 T C -0.447 174.250 174.700 -0.004 0.000 1.041 80 T CA 2.069 64.164 62.100 -0.007 0.000 1.159 80 T CB -1.138 67.724 68.868 -0.010 0.000 0.863 80 T HN 0.278 nan 8.240 nan 0.000 0.434 81 P HA -0.089 nan 4.420 nan 0.000 0.216 81 P C 1.297 178.598 177.300 0.001 0.000 1.150 81 P CA 1.334 64.434 63.100 -0.000 0.000 0.837 81 P CB 0.059 31.759 31.700 0.001 0.000 0.786 82 E N 0.049 120.250 120.200 0.002 0.000 2.150 82 E HA -0.091 4.259 4.350 0.000 0.000 0.193 82 E C 2.121 178.723 176.600 0.004 0.000 0.985 82 E CA 0.859 57.261 56.400 0.003 0.000 0.814 82 E CB -1.036 28.667 29.700 0.005 0.000 0.752 82 E HN 0.206 nan 8.360 nan 0.000 0.466 83 L N 0.124 121.348 121.223 0.001 0.000 2.179 83 L HA -0.011 4.329 4.340 0.000 0.000 0.208 83 L C 1.808 178.678 176.870 0.000 0.000 1.096 83 L CA 0.854 55.694 54.840 -0.000 0.000 0.779 83 L CB -0.216 41.840 42.059 -0.006 0.000 0.922 83 L HN 0.097 nan 8.230 nan 0.000 0.443 84 E N 0.253 120.453 120.200 -0.000 0.000 2.516 84 E HA -0.049 4.301 4.350 0.000 0.000 0.199 84 E C 0.276 176.878 176.600 0.005 0.000 1.069 84 E CA 0.230 56.631 56.400 0.002 0.000 0.876 84 E CB 0.139 29.839 29.700 0.001 0.000 0.843 84 E HN 0.427 nan 8.360 nan 0.000 0.530 85 K N 1.195 121.598 120.400 0.004 0.000 2.138 85 K HA 0.115 4.435 4.320 0.000 0.000 0.251 85 K C 0.235 176.839 176.600 0.006 0.000 1.015 85 K CA -0.408 55.882 56.287 0.005 0.000 0.917 85 K CB 0.479 32.981 32.500 0.004 0.000 1.021 85 K HN -0.057 nan 8.250 nan 0.000 0.485 86 N N 1.319 120.023 118.700 0.006 0.000 2.758 86 N HA -0.146 4.594 4.740 0.000 0.000 0.248 86 N C -1.031 174.484 175.510 0.009 0.000 1.076 86 N CA 0.558 53.612 53.050 0.007 0.000 0.696 86 N CB -0.642 37.849 38.487 0.007 0.000 0.979 86 N HN 0.474 nan 8.380 nan 0.000 0.550 87 K N 1.683 122.088 120.400 0.008 0.000 2.086 87 K HA 0.024 4.344 4.320 0.000 0.000 0.215 87 K C 0.983 177.588 176.600 0.008 0.000 1.207 87 K CA 0.510 56.804 56.287 0.011 0.000 1.206 87 K CB -0.092 32.414 32.500 0.009 0.000 1.253 87 K HN 0.374 nan 8.250 nan 0.000 0.234 93 A N 1.117 123.636 122.820 -0.503 0.000 2.248 93 A HA 0.401 4.721 4.320 0.000 0.000 0.210 93 A C 1.059 178.255 177.584 -0.646 0.000 1.174 93 A CA 1.351 53.038 52.037 -0.584 0.000 0.750 93 A CB -0.058 18.511 19.000 -0.719 0.000 0.780 93 A HN 0.771 nan 8.150 nan 0.000 0.478 94 G N -2.254 106.215 108.800 -0.553 0.000 2.369 94 G HA2 0.345 4.305 3.960 0.000 0.000 0.295 94 G HA3 0.345 4.305 3.960 0.000 0.000 0.295 94 G C -1.356 173.517 174.900 -0.045 0.000 1.298 94 G CA -0.363 44.590 45.100 -0.244 0.000 0.940 94 G HN 0.930 nan 8.290 nan 0.000 0.536 95 L N 0.758 122.027 121.223 0.076 0.000 2.296 95 L HA 0.877 5.218 4.340 0.000 0.000 0.286 95 L C 0.468 177.426 176.870 0.147 0.000 1.023 95 L CA -0.047 54.839 54.840 0.077 0.000 0.812 95 L CB 1.205 43.196 42.059 -0.114 0.000 1.223 95 L HN 1.625 nan 8.230 nan 0.000 0.421 96 A N 6.564 129.476 122.820 0.155 0.000 2.288 96 A HA 0.698 5.018 4.320 0.000 0.000 0.320 96 A C -0.592 176.999 177.584 0.012 0.000 1.217 96 A CA -0.440 51.612 52.037 0.025 0.000 0.840 96 A CB 0.282 19.192 19.000 -0.149 0.000 1.179 96 A HN 0.705 nan 8.150 nan 0.000 0.504 97 I N 3.564 124.157 120.570 0.039 0.000 2.330 97 I HA 0.240 4.410 4.170 0.000 0.000 0.286 97 I C 0.406 176.649 176.117 0.210 0.000 1.025 97 I CA -0.192 61.177 61.300 0.114 0.000 1.197 97 I CB 1.420 39.495 38.000 0.126 0.000 1.358 97 I HN 0.727 nan 8.210 nan 0.000 0.467 98 T N 3.639 118.309 114.554 0.193 0.000 2.875 98 T HA 0.788 5.138 4.350 0.000 0.000 0.284 98 T C -0.504 174.445 174.700 0.416 0.000 0.995 98 T CA -0.542 61.681 62.100 0.204 0.000 1.060 98 T CB 1.409 70.346 68.868 0.116 0.000 0.967 98 T HN 0.413 nan 8.240 nan 0.000 0.476 99 F N -0.879 119.160 119.950 0.148 0.000 2.741 99 F HA 0.716 5.243 4.527 0.000 0.000 0.311 99 F C -1.942 173.731 175.800 -0.211 0.000 1.149 99 F CA -1.656 56.290 58.000 -0.090 0.000 0.930 99 F CB 0.804 39.795 39.000 -0.014 0.000 1.312 99 F HN 0.461 nan 8.300 nan 0.000 0.450 100 V N 2.177 122.008 119.914 -0.138 0.000 2.459 100 V HA 0.774 4.894 4.120 0.000 0.000 0.295 100 V C 0.592 176.783 176.094 0.163 0.000 1.029 100 V CA -0.608 61.637 62.300 -0.092 0.000 0.874 100 V CB 1.113 32.830 31.823 -0.176 0.000 0.985 100 V HN 1.228 nan 8.190 nan 0.000 0.438 101 A N 3.150 126.090 122.820 0.200 0.000 2.577 101 A HA 0.089 4.409 4.320 0.000 0.000 0.233 101 A C 0.540 178.201 177.584 0.129 0.000 1.076 101 A CA 0.195 52.365 52.037 0.221 0.000 0.767 101 A CB -0.054 19.045 19.000 0.164 0.000 1.017 101 A HN 0.957 nan 8.150 nan 0.000 0.511 102 E N -0.008 120.256 120.200 0.106 0.000 2.452 102 E HA 0.307 4.657 4.350 0.000 0.000 0.261 102 E C 1.288 177.918 176.600 0.050 0.000 0.987 102 E CA 0.995 57.433 56.400 0.063 0.000 0.926 102 E CB -0.034 29.694 29.700 0.047 0.000 0.934 102 E HN 1.552 nan 8.360 nan 0.000 0.452 103 G N 3.933 112.757 108.800 0.039 0.000 2.179 103 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 103 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 103 G C -0.026 174.901 174.900 0.046 0.000 0.977 103 G CA 0.329 45.450 45.100 0.034 0.000 0.641 103 G HN 0.663 nan 8.290 nan 0.000 0.533 104 D N 0.134 120.569 120.400 0.059 0.000 2.217 104 D HA 0.583 5.223 4.640 0.000 0.000 0.243 104 D C 1.563 177.901 176.300 0.064 0.000 1.054 104 D CA -0.307 53.750 54.000 0.096 0.000 0.838 104 D CB 1.009 41.871 40.800 0.104 0.000 1.162 104 D HN 0.515 nan 8.370 nan 0.000 0.472 105 I N 0.052 120.646 120.570 0.040 0.000 4.240 105 I HA 0.257 4.427 4.170 0.000 0.000 0.331 105 I C -0.337 175.748 176.117 -0.055 0.000 1.381 105 I CA -0.467 60.814 61.300 -0.031 0.000 1.136 105 I CB -0.003 37.952 38.000 -0.075 0.000 1.137 105 I HN 0.094 nan 8.210 nan 0.000 0.411 106 H N 3.807 122.867 119.070 -0.016 0.000 3.026 106 H HA 0.124 4.680 4.556 0.000 0.000 0.289 106 H C 0.471 175.804 175.328 0.008 0.000 1.022 106 H CA 0.789 56.830 56.048 -0.011 0.000 1.477 106 H CB 0.552 30.303 29.762 -0.019 0.000 1.510 106 H HN 0.430 nan 8.280 nan 0.000 0.535 107 D N 2.820 123.287 120.400 0.112 0.000 2.514 107 D HA -0.025 4.615 4.640 0.000 0.000 0.225 107 D C 1.392 177.773 176.300 0.135 0.000 1.159 107 D CA -0.053 54.035 54.000 0.147 0.000 0.823 107 D CB -0.205 40.674 40.800 0.132 0.000 1.097 107 D HN 0.483 nan 8.370 nan 0.000 0.519 108 I N 1.506 122.127 120.570 0.086 0.000 2.118 108 I HA -0.176 3.994 4.170 0.000 0.000 0.241 108 I C 2.558 178.696 176.117 0.036 0.000 1.070 108 I CA 2.001 63.330 61.300 0.048 0.000 1.327 108 I CB -0.472 37.549 38.000 0.035 0.000 1.034 108 I HN 0.193 nan 8.210 nan 0.000 0.405 109 G N -0.528 108.300 108.800 0.047 0.000 2.408 109 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 109 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 109 G C 1.477 176.387 174.900 0.017 0.000 1.150 109 G CA 1.227 46.339 45.100 0.020 0.000 0.776 109 G HN 0.477 nan 8.290 nan 0.000 0.542 110 H N 0.670 119.724 119.070 -0.028 0.000 2.321 110 H HA 0.061 4.617 4.556 0.000 0.000 0.300 110 H C 2.647 177.949 175.328 -0.043 0.000 1.087 110 H CA 1.705 57.724 56.048 -0.048 0.000 1.319 110 H CB -0.166 29.578 29.762 -0.031 0.000 1.379 110 H HN 0.225 nan 8.280 nan 0.000 0.501 111 R N -0.568 119.816 120.500 -0.194 0.000 2.120 111 R HA -0.090 4.251 4.340 0.000 0.000 0.234 111 R C 2.240 178.436 176.300 -0.172 0.000 1.123 111 R CA 1.164 57.130 56.100 -0.224 0.000 0.975 111 R CB -0.321 29.946 30.300 -0.055 0.000 0.866 111 R HN 0.327 nan 8.270 nan 0.000 0.446 112 L N 0.493 121.649 121.223 -0.112 0.000 2.027 112 L HA -0.115 4.225 4.340 0.000 0.000 0.206 112 L C 2.070 178.874 176.870 -0.110 0.000 1.074 112 L CA 1.530 56.319 54.840 -0.085 0.000 0.745 112 L CB -0.360 41.667 42.059 -0.052 0.000 0.898 112 L HN -0.129 nan 8.230 nan 0.000 0.433 113 V N -0.661 119.171 119.914 -0.136 0.000 2.343 113 V HA -0.290 3.830 4.120 0.000 0.000 0.247 113 V C 2.452 178.435 176.094 -0.185 0.000 1.051 113 V CA 2.194 64.405 62.300 -0.148 0.000 1.036 113 V CB -1.080 30.653 31.823 -0.150 0.000 0.654 113 V HN 0.536 nan 8.190 nan 0.000 0.451 114 T N -0.554 113.848 114.554 -0.253 0.000 2.759 114 T HA -0.201 4.149 4.350 0.000 0.000 0.269 114 T C 1.920 176.531 174.700 -0.149 0.000 1.042 114 T CA 2.048 64.004 62.100 -0.240 0.000 1.140 114 T CB -0.355 68.309 68.868 -0.340 0.000 0.864 114 T HN 0.547 nan 8.240 nan 0.000 0.455 115 T N 2.340 116.817 114.554 -0.128 0.000 2.770 115 T HA 0.022 4.372 4.350 0.000 0.000 0.263 115 T C 2.109 176.776 174.700 -0.056 0.000 1.039 115 T CA 0.831 62.886 62.100 -0.075 0.000 1.142 115 T CB -0.214 68.618 68.868 -0.060 0.000 0.868 115 T HN 0.188 nan 8.240 nan 0.000 0.435 116 M N 0.806 120.365 119.600 -0.068 0.000 2.065 116 M HA 0.083 4.563 4.480 0.000 0.000 0.259 116 M C 1.064 177.339 176.300 -0.042 0.000 1.069 116 M CA 0.967 56.238 55.300 -0.048 0.000 1.110 116 M CB -1.356 31.209 32.600 -0.058 0.000 1.328 116 M HN 0.215 nan 8.290 nan 0.000 0.405 117 L N -0.062 121.098 121.223 -0.104 0.000 2.485 117 L HA 0.129 4.469 4.340 0.000 0.000 0.275 117 L C 1.511 178.382 176.870 0.001 0.000 1.207 117 L CA 0.608 55.365 54.840 -0.139 0.000 0.855 117 L CB 0.090 41.937 42.059 -0.352 0.000 1.114 117 L HN 0.700 nan 8.230 nan 0.000 0.485 118 G N 2.049 110.948 108.800 0.165 0.000 2.527 118 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 118 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 118 G C 0.957 175.911 174.900 0.091 0.000 1.177 118 G CA 0.468 45.650 45.100 0.137 0.000 0.695 118 G HN 0.812 nan 8.290 nan 0.000 0.517 119 A N 0.074 122.928 122.820 0.057 0.000 2.119 119 A HA 0.275 4.595 4.320 0.000 0.000 0.217 119 A C 1.428 179.046 177.584 0.055 0.000 1.153 119 A CA 1.703 53.763 52.037 0.039 0.000 0.692 119 A CB -0.183 18.828 19.000 0.017 0.000 0.799 119 A HN 0.424 nan 8.150 nan 0.000 0.458 120 N N -0.076 118.685 118.700 0.102 0.000 2.538 120 N HA 0.276 5.016 4.740 0.000 0.000 0.291 120 N C 0.512 176.120 175.510 0.163 0.000 1.323 120 N CA 0.710 53.834 53.050 0.125 0.000 0.934 120 N CB 0.528 39.098 38.487 0.138 0.000 1.255 120 N HN 0.483 nan 8.380 nan 0.000 0.509 121 G N 0.721 109.574 108.800 0.087 0.000 2.256 121 G HA2 -0.273 3.687 3.960 0.000 0.000 0.272 121 G HA3 -0.273 3.687 3.960 0.000 0.000 0.272 121 G C -0.464 174.358 174.900 -0.130 0.000 1.076 121 G CA -0.106 44.980 45.100 -0.024 0.000 0.882 121 G HN 0.309 nan 8.290 nan 0.000 0.497 122 F N -0.658 119.276 119.950 -0.025 0.000 2.551 122 F HA 0.571 5.098 4.527 0.000 0.000 0.316 122 F C 0.327 176.108 175.800 -0.032 0.000 1.089 122 F CA -0.841 57.141 58.000 -0.031 0.000 0.915 122 F CB 1.989 40.967 39.000 -0.036 0.000 1.186 122 F HN 0.140 nan 8.300 nan 0.000 0.456 123 Q N 3.579 123.470 119.800 0.151 0.000 2.243 123 Q HA 0.425 4.765 4.340 0.000 0.000 0.252 123 Q C -1.183 174.872 176.000 0.092 0.000 0.909 123 Q CA -0.601 55.248 55.803 0.077 0.000 0.922 123 Q CB 1.045 29.795 28.738 0.021 0.000 1.215 123 Q HN 0.444 nan 8.270 nan 0.000 0.427 124 I N 3.673 124.276 120.570 0.055 0.000 2.437 124 I HA 0.312 4.482 4.170 0.000 0.000 0.298 124 I C -0.360 175.776 176.117 0.031 0.000 0.984 124 I CA -0.759 60.563 61.300 0.037 0.000 1.214 124 I CB 1.724 39.735 38.000 0.019 0.000 1.365 124 I HN 0.404 nan 8.210 nan 0.000 0.469 125 V N 4.592 124.528 119.914 0.037 0.000 2.454 125 V HA 0.186 4.306 4.120 0.000 0.000 0.267 125 V C -0.439 175.710 176.094 0.092 0.000 0.993 125 V CA -0.713 61.621 62.300 0.058 0.000 0.836 125 V CB 1.415 33.267 31.823 0.047 0.000 1.055 125 V HN 0.627 nan 8.190 nan 0.000 0.452 126 D N 3.738 124.195 120.400 0.095 0.000 2.365 126 D HA 0.284 4.924 4.640 0.000 0.000 0.237 126 D C 0.988 177.383 176.300 0.158 0.000 1.190 126 D CA -0.111 53.977 54.000 0.147 0.000 0.867 126 D CB 1.539 42.409 40.800 0.116 0.000 1.050 126 D HN 0.419 nan 8.370 nan 0.000 0.491 127 L N 2.959 124.294 121.223 0.188 0.000 2.552 127 L HA 0.147 4.487 4.340 0.000 0.000 0.227 127 L C 1.623 178.557 176.870 0.107 0.000 1.146 127 L CA 0.431 55.352 54.840 0.136 0.000 0.858 127 L CB -0.645 41.495 42.059 0.136 0.000 0.969 127 L HN 0.644 nan 8.230 nan 0.000 0.451 128 G N 0.181 109.056 108.800 0.126 0.000 2.484 128 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 128 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 128 G C -0.400 174.465 174.900 -0.059 0.000 1.250 128 G CA -0.283 44.856 45.100 0.065 0.000 0.926 128 G HN 0.215 nan 8.290 nan 0.000 0.581 129 V N -3.009 116.885 119.914 -0.034 0.000 3.103 129 V HA 0.832 4.952 4.120 0.000 0.000 0.318 129 V C 0.853 176.948 176.094 0.003 0.000 1.114 129 V CA 0.988 63.258 62.300 -0.049 0.000 1.020 129 V CB 1.537 33.339 31.823 -0.036 0.000 1.085 129 V HN 2.505 nan 8.190 nan 0.000 0.446 130 D N -0.175 120.237 120.400 0.019 0.000 2.772 130 D HA -0.159 4.481 4.640 0.000 0.000 0.233 130 D C -0.303 176.017 176.300 0.033 0.000 1.143 130 D CA 1.072 55.090 54.000 0.031 0.000 0.700 130 D CB -1.050 39.760 40.800 0.018 0.000 1.076 130 D HN 0.759 nan 8.370 nan 0.000 0.430 131 V N 1.227 121.171 119.914 0.051 0.000 2.488 131 V HA 0.237 4.357 4.120 0.000 0.000 0.277 131 V C 1.401 177.497 176.094 0.004 0.000 1.046 131 V CA -0.584 61.733 62.300 0.028 0.000 0.986 131 V CB 1.163 33.009 31.823 0.038 0.000 0.989 131 V HN 0.197 nan 8.190 nan 0.000 0.475 132 L N 4.390 125.603 121.223 -0.017 0.000 2.461 132 L HA 0.179 4.519 4.340 0.000 0.000 0.272 132 L C 1.596 178.429 176.870 -0.061 0.000 1.197 132 L CA -0.204 54.623 54.840 -0.021 0.000 0.836 132 L CB 0.183 42.232 42.059 -0.017 0.000 1.105 132 L HN 0.609 nan 8.230 nan 0.000 0.477 133 N N 1.075 119.750 118.700 -0.041 0.000 2.223 133 N HA -0.152 4.588 4.740 0.000 0.000 0.185 133 N C 1.344 176.808 175.510 -0.075 0.000 1.016 133 N CA 1.158 54.170 53.050 -0.063 0.000 0.863 133 N CB 0.044 38.528 38.487 -0.006 0.000 0.983 133 N HN 0.592 nan 8.380 nan 0.000 0.429 134 E N 0.448 120.619 120.200 -0.048 0.000 2.150 134 E HA -0.021 4.329 4.350 0.000 0.000 0.193 134 E C 1.148 177.716 176.600 -0.053 0.000 0.985 134 E CA 0.470 56.846 56.400 -0.040 0.000 0.814 134 E CB -0.002 29.684 29.700 -0.023 0.000 0.752 134 E HN 0.342 nan 8.360 nan 0.000 0.466 135 N N 0.416 119.077 118.700 -0.064 0.000 2.396 135 N HA -0.089 4.651 4.740 0.000 0.000 0.180 135 N C 1.795 177.248 175.510 -0.096 0.000 1.028 135 N CA 0.602 53.615 53.050 -0.062 0.000 0.893 135 N CB 0.164 38.622 38.487 -0.048 0.000 0.967 135 N HN 0.030 nan 8.380 nan 0.000 0.440 136 V N 0.419 120.228 119.914 -0.175 0.000 2.488 136 V HA -0.082 4.038 4.120 0.000 0.000 0.246 136 V C 2.375 178.387 176.094 -0.137 0.000 1.046 136 V CA 0.831 62.971 62.300 -0.267 0.000 1.053 136 V CB -0.274 31.192 31.823 -0.595 0.000 0.679 136 V HN 0.012 nan 8.190 nan 0.000 0.458 137 V N -0.044 119.812 119.914 -0.097 0.000 2.427 137 V HA -0.239 3.881 4.120 0.000 0.000 0.248 137 V C 2.394 178.473 176.094 -0.025 0.000 1.051 137 V CA 1.921 64.195 62.300 -0.043 0.000 1.048 137 V CB -0.593 31.213 31.823 -0.029 0.000 0.666 137 V HN 0.591 nan 8.190 nan 0.000 0.456 138 E N -0.282 119.900 120.200 -0.031 0.000 2.106 138 E HA -0.257 4.093 4.350 0.000 0.000 0.192 138 E C 2.245 178.839 176.600 -0.011 0.000 0.984 138 E CA 1.263 57.650 56.400 -0.021 0.000 0.806 138 E CB -0.030 29.656 29.700 -0.023 0.000 0.750 138 E HN 0.537 nan 8.360 nan 0.000 0.458 139 E N 0.687 120.887 120.200 0.001 0.000 2.072 139 E HA -0.111 4.239 4.350 0.000 0.000 0.191 139 E C 1.780 178.446 176.600 0.111 0.000 0.985 139 E CA 1.240 57.673 56.400 0.055 0.000 0.801 139 E CB -0.150 29.586 29.700 0.060 0.000 0.750 139 E HN 0.229 nan 8.360 nan 0.000 0.452 140 A N 0.540 123.400 122.820 0.068 0.000 1.969 140 A HA -0.006 4.314 4.320 0.000 0.000 0.218 140 A C 2.370 179.996 177.584 0.071 0.000 1.169 140 A CA 1.791 53.880 52.037 0.087 0.000 0.635 140 A CB -0.804 18.223 19.000 0.045 0.000 0.810 140 A HN 0.351 nan 8.150 nan 0.000 0.445 141 A N 0.263 123.098 122.820 0.025 0.000 1.898 141 A HA -0.146 4.174 4.320 0.000 0.000 0.216 141 A C 2.038 179.603 177.584 -0.030 0.000 1.181 141 A CA 1.695 53.733 52.037 0.002 0.000 0.620 141 A CB -0.443 18.551 19.000 -0.011 0.000 0.819 141 A HN 0.539 nan 8.150 nan 0.000 0.442 142 K N -0.891 119.459 120.400 -0.083 0.000 2.281 142 K HA -0.123 4.197 4.320 0.000 0.000 0.203 142 K C 0.602 177.002 176.600 -0.334 0.000 1.046 142 K CA 1.234 57.389 56.287 -0.219 0.000 0.938 142 K CB -0.164 32.148 32.500 -0.312 0.000 0.737 142 K HN 0.595 nan 8.250 nan 0.000 0.458 143 H N 0.269 119.346 119.070 0.011 0.000 2.469 143 H HA 0.139 4.695 4.556 0.000 0.000 0.286 143 H C -0.333 175.003 175.328 0.014 0.000 1.106 143 H CA -0.247 55.810 56.048 0.015 0.000 1.055 143 H CB 0.159 29.934 29.762 0.023 0.000 1.618 143 H HN 0.055 nan 8.280 nan 0.000 0.559 144 K N 0.425 120.869 120.400 0.073 0.000 2.451 144 K HA 0.154 4.474 4.320 0.000 0.000 0.280 144 K C 1.018 177.647 176.600 0.048 0.000 1.020 144 K CA 1.086 57.405 56.287 0.053 0.000 1.008 144 K CB 0.333 32.848 32.500 0.025 0.000 0.917 144 K HN 0.487 nan 8.250 nan 0.000 0.478 145 G N 2.595 111.422 108.800 0.045 0.000 2.258 145 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 145 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 145 G C -0.024 174.899 174.900 0.038 0.000 1.006 145 G CA 0.407 45.528 45.100 0.035 0.000 0.620 145 G HN 0.744 nan 8.290 nan 0.000 0.511 146 E N 0.285 120.518 120.200 0.056 0.000 2.504 146 E HA 0.702 5.052 4.350 0.000 0.000 0.253 146 E C -0.242 176.380 176.600 0.037 0.000 1.151 146 E CA -1.015 55.414 56.400 0.047 0.000 0.972 146 E CB 0.827 30.568 29.700 0.068 0.000 1.247 146 E HN -0.021 nan 8.360 nan 0.000 0.519 147 K N 0.740 121.151 120.400 0.019 0.000 2.278 147 K HA 0.209 4.529 4.320 0.000 0.000 0.289 147 K C -1.469 175.149 176.600 0.030 0.000 1.080 147 K CA -0.063 56.233 56.287 0.016 0.000 0.934 147 K CB 0.141 32.633 32.500 -0.014 0.000 1.093 147 K HN 0.360 nan 8.250 nan 0.000 0.459 148 V N 5.458 125.400 119.914 0.046 0.000 2.588 148 V HA 0.464 4.584 4.120 0.000 0.000 0.304 148 V C -1.218 174.913 176.094 0.063 0.000 1.042 148 V CA -1.124 61.206 62.300 0.050 0.000 0.877 148 V CB 1.695 33.545 31.823 0.046 0.000 0.996 148 V HN 0.529 nan 8.190 nan 0.000 0.425 149 L N 6.089 127.353 121.223 0.068 0.000 2.349 149 L HA 0.628 4.968 4.340 0.000 0.000 0.278 149 L C -0.927 175.938 176.870 -0.008 0.000 0.996 149 L CA -0.090 54.766 54.840 0.027 0.000 0.825 149 L CB 1.518 43.591 42.059 0.023 0.000 1.243 149 L HN 0.566 nan 8.230 nan 0.000 0.412 150 L N 6.445 127.653 121.223 -0.024 0.000 2.259 150 L HA 0.450 4.790 4.340 0.000 0.000 0.288 150 L C -0.650 176.125 176.870 -0.157 0.000 1.051 150 L CA -0.758 54.095 54.840 0.021 0.000 0.824 150 L CB 1.278 43.373 42.059 0.060 0.000 1.206 150 L HN 0.353 nan 8.230 nan 0.000 0.429 151 V N 2.841 122.647 119.914 -0.180 0.000 2.318 151 V HA 0.514 4.635 4.120 0.000 0.000 0.271 151 V C 0.725 176.349 176.094 -0.784 0.000 1.030 151 V CA -0.445 61.627 62.300 -0.381 0.000 0.844 151 V CB 1.016 32.677 31.823 -0.270 0.000 1.015 151 V HN 0.820 nan 8.190 nan 0.000 0.460 152 G N 2.912 111.153 108.800 -0.931 0.000 2.416 152 G HA2 0.627 4.587 3.960 0.000 0.000 0.329 152 G HA3 0.627 4.587 3.960 0.000 0.000 0.329 152 G C -0.621 174.079 174.900 -0.333 0.000 1.173 152 G CA -0.371 44.028 45.100 -1.167 0.000 0.929 152 G HN 0.577 nan 8.290 nan 0.000 0.475 153 S N -0.956 114.586 115.700 -0.263 0.000 2.607 153 S HA 0.880 5.350 4.470 0.000 0.000 0.303 153 S C -0.265 174.347 174.600 0.020 0.000 1.086 153 S CA -0.206 57.964 58.200 -0.051 0.000 0.995 153 S CB 1.872 65.057 63.200 -0.025 0.000 1.084 153 S HN 1.634 nan 8.310 nan 0.000 0.507 154 A N 1.697 124.523 122.820 0.010 0.000 2.521 154 A HA 0.522 4.842 4.320 0.000 0.000 0.298 154 A C -0.963 176.568 177.584 -0.088 0.000 1.044 154 A CA -0.411 51.617 52.037 -0.014 0.000 0.911 154 A CB 0.163 19.164 19.000 0.002 0.000 1.376 154 A HN 0.574 nan 8.150 nan 0.000 0.392 155 L N 1.860 122.984 121.223 -0.165 0.000 2.640 155 L HA 0.409 4.749 4.340 0.000 0.000 0.230 155 L C 0.388 177.080 176.870 -0.296 0.000 1.123 155 L CA 1.108 55.766 54.840 -0.304 0.000 0.900 155 L CB -0.150 41.548 42.059 -0.602 0.000 1.146 155 L HN 0.732 nan 8.230 nan 0.000 0.484 156 M N -1.249 118.239 119.600 -0.187 0.000 2.326 156 M HA 0.244 4.725 4.480 0.000 0.000 0.306 156 M C 1.383 177.605 176.300 -0.130 0.000 1.054 156 M CA -0.257 54.967 55.300 -0.128 0.000 0.922 156 M CB 2.033 34.602 32.600 -0.051 0.000 1.632 156 M HN 0.095 nan 8.290 nan 0.000 0.436 157 T N -1.980 112.489 114.554 -0.141 0.000 2.699 157 T HA -0.156 4.194 4.350 0.000 0.000 0.268 157 T C 1.471 176.068 174.700 -0.171 0.000 1.036 157 T CA 2.425 64.410 62.100 -0.192 0.000 1.147 157 T CB -0.658 68.111 68.868 -0.166 0.000 0.862 157 T HN 0.731 nan 8.240 nan 0.000 0.446 158 T N 2.449 116.943 114.554 -0.101 0.000 2.759 158 T HA -0.133 4.217 4.350 0.000 0.000 0.269 158 T C 2.445 177.111 174.700 -0.057 0.000 1.042 158 T CA 1.850 63.910 62.100 -0.067 0.000 1.140 158 T CB -0.610 68.240 68.868 -0.029 0.000 0.864 158 T HN 0.780 nan 8.240 nan 0.000 0.455 159 S N 0.880 116.549 115.700 -0.051 0.000 2.458 159 S HA 0.144 4.614 4.470 0.000 0.000 0.223 159 S C 2.036 176.613 174.600 -0.038 0.000 1.019 159 S CA 0.284 58.473 58.200 -0.019 0.000 0.937 159 S CB -0.466 62.741 63.200 0.011 0.000 0.788 159 S HN 0.442 nan 8.310 nan 0.000 0.511 160 M N 1.304 120.830 119.600 -0.124 0.000 2.229 160 M HA 0.082 4.562 4.480 0.000 0.000 0.264 160 M C 1.678 177.838 176.300 -0.233 0.000 1.063 160 M CA 1.244 56.421 55.300 -0.206 0.000 1.114 160 M CB -0.397 31.973 32.600 -0.384 0.000 1.387 160 M HN 0.354 nan 8.290 nan 0.000 0.420 161 L N -0.306 120.776 121.223 -0.235 0.000 2.131 161 L HA -0.099 4.241 4.340 0.000 0.000 0.210 161 L C 2.493 179.447 176.870 0.141 0.000 1.092 161 L CA 1.152 55.933 54.840 -0.098 0.000 0.759 161 L CB -1.353 40.656 42.059 -0.083 0.000 0.903 161 L HN 0.468 nan 8.230 nan 0.000 0.435 162 G N -0.748 108.095 108.800 0.071 0.000 2.625 162 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 162 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 162 G C 1.440 176.401 174.900 0.102 0.000 1.132 162 G CA 0.084 45.236 45.100 0.087 0.000 0.782 162 G HN 0.452 nan 8.290 nan 0.000 0.538 163 Q N -0.261 119.606 119.800 0.112 0.000 2.230 163 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 163 Q C 2.343 178.288 176.000 -0.093 0.000 0.963 163 Q CA 0.995 56.753 55.803 -0.076 0.000 0.866 163 Q CB -0.060 28.432 28.738 -0.410 0.000 0.931 163 Q HN 0.511 nan 8.270 nan 0.000 0.452 164 K N 1.335 121.773 120.400 0.065 0.000 1.985 164 K HA -0.229 4.091 4.320 0.000 0.000 0.210 164 K C 1.965 178.549 176.600 -0.026 0.000 1.047 164 K CA 1.698 57.935 56.287 -0.083 0.000 0.932 164 K CB -0.155 32.349 32.500 0.008 0.000 0.716 164 K HN 0.118 nan 8.250 nan 0.000 0.439 165 D N 0.778 121.197 120.400 0.032 0.000 2.133 165 D HA -0.222 4.418 4.640 0.000 0.000 0.192 165 D C 2.050 178.369 176.300 0.031 0.000 1.001 165 D CA 1.345 55.363 54.000 0.029 0.000 0.844 165 D CB -0.070 40.754 40.800 0.040 0.000 0.944 165 D HN 0.200 nan 8.370 nan 0.000 0.447 166 L N 0.749 122.005 121.223 0.055 0.000 1.971 166 L HA -0.217 4.123 4.340 0.000 0.000 0.215 166 L C 2.489 179.414 176.870 0.091 0.000 1.072 166 L CA 1.849 56.742 54.840 0.089 0.000 0.758 166 L CB -0.973 41.200 42.059 0.191 0.000 0.889 166 L HN 0.046 nan 8.230 nan 0.000 0.433 167 M N -0.538 119.117 119.600 0.092 0.000 2.108 167 M HA -0.218 4.262 4.480 0.000 0.000 0.261 167 M C 2.006 178.322 176.300 0.027 0.000 1.066 167 M CA 1.618 56.963 55.300 0.074 0.000 1.107 167 M CB -1.556 31.056 32.600 0.020 0.000 1.356 167 M HN 0.337 nan 8.290 nan 0.000 0.406 168 D N -0.353 120.049 120.400 0.004 0.000 2.144 168 D HA -0.125 4.515 4.640 0.000 0.000 0.199 168 D C 2.102 178.407 176.300 0.008 0.000 0.984 168 D CA 0.876 54.874 54.000 -0.002 0.000 0.834 168 D CB -0.187 40.608 40.800 -0.008 0.000 0.955 168 D HN 0.223 nan 8.370 nan 0.000 0.465 169 R N 0.382 120.891 120.500 0.016 0.000 2.153 169 R HA 0.089 4.429 4.340 0.000 0.000 0.218 169 R C 2.440 178.749 176.300 0.015 0.000 1.072 169 R CA 0.066 56.174 56.100 0.013 0.000 0.990 169 R CB -0.722 29.585 30.300 0.011 0.000 0.889 169 R HN 0.316 nan 8.270 nan 0.000 0.452 170 L N 0.617 121.855 121.223 0.026 0.000 2.156 170 L HA -0.116 4.225 4.340 0.000 0.000 0.208 170 L C 1.390 178.272 176.870 0.020 0.000 1.095 170 L CA 1.030 55.886 54.840 0.027 0.000 0.770 170 L CB -0.355 41.732 42.059 0.046 0.000 0.914 170 L HN 0.120 nan 8.230 nan 0.000 0.439 171 N N -0.064 118.646 118.700 0.016 0.000 2.207 171 N HA -0.169 4.571 4.740 0.000 0.000 0.182 171 N C 1.708 177.222 175.510 0.007 0.000 1.020 171 N CA 0.750 53.806 53.050 0.010 0.000 0.858 171 N CB -0.087 38.403 38.487 0.005 0.000 0.991 171 N HN 0.269 nan 8.380 nan 0.000 0.427 172 E N 0.722 120.925 120.200 0.005 0.000 2.209 172 E HA -0.177 4.174 4.350 0.000 0.000 0.196 172 E C 0.102 176.704 176.600 0.004 0.000 0.993 172 E CA 0.936 57.338 56.400 0.003 0.000 0.819 172 E CB 0.173 29.875 29.700 0.003 0.000 0.745 172 E HN 0.275 nan 8.360 nan 0.000 0.477 173 E N 0.526 120.730 120.200 0.005 0.000 2.499 173 E HA 0.050 4.400 4.350 0.000 0.000 0.199 173 E C -0.557 176.047 176.600 0.007 0.000 1.016 173 E CA -0.133 56.269 56.400 0.005 0.000 0.933 173 E CB 0.357 30.059 29.700 0.004 0.000 1.050 173 E HN 0.195 nan 8.360 nan 0.000 0.462 174 K N 0.909 121.313 120.400 0.007 0.000 3.834 174 K HA -0.205 4.115 4.320 0.000 0.000 0.276 174 K C 0.579 177.185 176.600 0.011 0.000 0.850 174 K CA 0.130 56.422 56.287 0.008 0.000 0.704 174 K CB -0.734 31.770 32.500 0.006 0.000 1.644 174 K HN 0.076 nan 8.250 nan 0.000 0.440 175 L N -0.556 120.676 121.223 0.015 0.000 2.948 175 L HA 0.140 4.480 4.340 0.000 0.000 0.259 175 L C 1.972 178.857 176.870 0.024 0.000 1.136 175 L CA 0.442 55.294 54.840 0.019 0.000 0.959 175 L CB 0.071 42.142 42.059 0.019 0.000 1.370 175 L HN 0.262 nan 8.230 nan 0.000 0.552 176 R N 1.039 121.554 120.500 0.024 0.000 2.235 176 R HA -0.222 4.119 4.340 0.000 0.000 0.222 176 R C 1.520 177.836 176.300 0.026 0.000 1.095 176 R CA 2.599 58.717 56.100 0.029 0.000 0.863 176 R CB -1.077 29.238 30.300 0.025 0.000 0.824 176 R HN 0.343 nan 8.270 nan 0.000 0.432 177 D N -0.276 120.136 120.400 0.021 0.000 2.332 177 D HA -0.164 4.476 4.640 0.000 0.000 0.209 177 D C 1.492 177.804 176.300 0.020 0.000 0.988 177 D CA 1.679 55.690 54.000 0.018 0.000 0.912 177 D CB -0.250 40.558 40.800 0.014 0.000 0.899 177 D HN 0.533 nan 8.370 nan 0.000 0.477 178 S N -0.614 115.100 115.700 0.023 0.000 2.558 178 S HA 0.125 4.595 4.470 0.000 0.000 0.217 178 S C 0.782 175.401 174.600 0.032 0.000 0.975 178 S CA -0.235 57.981 58.200 0.026 0.000 0.912 178 S CB 0.099 63.316 63.200 0.027 0.000 0.776 178 S HN 0.133 nan 8.310 nan 0.000 0.526 179 V N -0.581 119.352 119.914 0.033 0.000 2.962 179 V HA 0.688 4.809 4.120 0.000 0.000 0.313 179 V C -1.030 175.082 176.094 0.030 0.000 1.099 179 V CA -1.427 60.894 62.300 0.035 0.000 0.971 179 V CB 1.939 33.786 31.823 0.040 0.000 1.028 179 V HN 0.353 nan 8.190 nan 0.000 0.430 180 K N 1.830 122.246 120.400 0.027 0.000 2.156 180 K HA 0.727 5.047 4.320 0.000 0.000 0.271 180 K C -1.135 175.458 176.600 -0.013 0.000 0.995 180 K CA -0.356 55.941 56.287 0.016 0.000 0.890 180 K CB 1.556 34.070 32.500 0.023 0.000 1.073 180 K HN 0.710 nan 8.250 nan 0.000 0.454 181 C N 3.781 123.066 119.300 -0.024 0.000 2.319 181 C HA 0.480 4.940 4.460 0.000 0.000 0.323 181 C C -0.348 174.554 174.990 -0.146 0.000 1.277 181 C CA -0.811 58.144 59.018 -0.106 0.000 1.517 181 C CB 0.241 27.970 27.740 -0.018 0.000 2.206 181 C HN 0.953 nan 8.230 nan 0.000 0.486 182 M N 4.405 123.829 119.600 -0.294 0.000 2.142 182 M HA 0.617 5.097 4.480 0.000 0.000 0.299 182 M C -1.717 174.364 176.300 -0.364 0.000 0.960 182 M CA -0.114 55.059 55.300 -0.211 0.000 0.920 182 M CB 0.655 33.163 32.600 -0.153 0.000 1.541 182 M HN 0.614 nan 8.290 nan 0.000 0.429 183 F N 2.303 122.258 119.950 0.009 0.000 2.470 183 F HA 0.916 5.443 4.527 0.000 0.000 0.329 183 F C 0.767 176.570 175.800 0.005 0.000 1.072 183 F CA -0.236 57.771 58.000 0.012 0.000 0.989 183 F CB 2.205 41.271 39.000 0.110 0.000 1.193 183 F HN 0.644 nan 8.300 nan 0.000 0.481 184 G N -0.670 108.236 108.800 0.177 0.000 2.749 184 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 184 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 184 G C -0.178 174.752 174.900 0.050 0.000 1.352 184 G CA -0.245 44.905 45.100 0.083 0.000 0.789 184 G HN 1.118 nan 8.290 nan 0.000 0.509 185 G N -2.219 106.585 108.800 0.007 0.000 4.020 185 G HA2 0.437 4.397 3.960 0.000 0.000 0.195 185 G HA3 0.437 4.397 3.960 0.000 0.000 0.195 185 G C 0.696 175.566 174.900 -0.050 0.000 1.819 185 G CA 2.041 47.125 45.100 -0.027 0.000 1.109 185 G HN 2.395 nan 8.290 nan 0.000 0.385 186 A N -0.900 121.891 122.820 -0.049 0.000 3.567 186 A HA 0.255 4.575 4.320 0.000 0.000 0.204 186 A C -1.100 176.443 177.584 -0.068 0.000 1.299 186 A CA 1.446 53.450 52.037 -0.055 0.000 1.177 186 A CB -1.404 17.552 19.000 -0.073 0.000 0.818 186 A HN 0.504 nan 8.150 nan 0.000 0.393 187 P HA 0.185 nan 4.420 nan 0.000 0.234 187 P C -0.039 177.163 177.300 -0.163 0.000 1.167 187 P CA 0.971 63.985 63.100 -0.143 0.000 0.763 187 P CB 0.128 31.716 31.700 -0.187 0.000 0.835 188 V N 0.894 120.752 119.914 -0.095 0.000 2.455 188 V HA 0.176 4.296 4.120 0.000 0.000 0.273 188 V C 0.749 176.876 176.094 0.055 0.000 1.045 188 V CA -0.131 62.163 62.300 -0.010 0.000 0.976 188 V CB 0.587 32.469 31.823 0.098 0.000 0.993 188 V HN 0.140 nan 8.190 nan 0.000 0.475 189 S N 2.178 117.944 115.700 0.109 0.000 2.664 189 S HA 0.413 4.883 4.470 0.000 0.000 0.304 189 S C 0.442 175.128 174.600 0.144 0.000 1.099 189 S CA -0.794 57.469 58.200 0.104 0.000 1.003 189 S CB 1.732 64.981 63.200 0.083 0.000 1.092 189 S HN 0.568 nan 8.310 nan 0.000 0.525 190 D N 0.653 121.109 120.400 0.093 0.000 2.309 190 D HA 0.003 4.644 4.640 0.000 0.000 0.212 190 D C 1.485 177.833 176.300 0.081 0.000 0.968 190 D CA 1.041 55.089 54.000 0.079 0.000 0.882 190 D CB 0.020 40.850 40.800 0.050 0.000 0.918 190 D HN 0.579 nan 8.370 nan 0.000 0.503 191 K N -0.417 120.044 120.400 0.102 0.000 2.005 191 K HA -0.073 4.247 4.320 0.000 0.000 0.206 191 K C 2.149 178.827 176.600 0.129 0.000 1.044 191 K CA 0.467 56.812 56.287 0.097 0.000 0.942 191 K CB -0.355 32.206 32.500 0.102 0.000 0.727 191 K HN 0.231 nan 8.250 nan 0.000 0.439 192 W N 2.672 123.965 121.300 -0.012 0.000 2.331 192 W HA -0.215 4.445 4.660 0.000 0.000 0.291 192 W C 1.300 177.806 176.519 -0.022 0.000 1.214 192 W CA 1.056 58.385 57.345 -0.026 0.000 1.228 192 W CB 0.017 29.453 29.460 -0.040 0.000 1.135 192 W HN -0.016 nan 8.180 nan 0.000 0.537 193 I N 1.446 122.017 120.570 0.002 0.000 2.208 193 I HA -0.273 3.897 4.170 0.000 0.000 0.245 193 I C 1.920 177.950 176.117 -0.145 0.000 1.097 193 I CA 1.846 63.103 61.300 -0.071 0.000 1.363 193 I CB -1.402 36.636 38.000 0.063 0.000 1.051 193 I HN -0.031 nan 8.210 nan 0.000 0.413 194 E N 0.165 120.305 120.200 -0.101 0.000 2.250 194 E HA -0.113 4.238 4.350 0.000 0.000 0.192 194 E C 2.026 178.535 176.600 -0.152 0.000 0.986 194 E CA 0.290 56.633 56.400 -0.095 0.000 0.849 194 E CB -0.124 29.550 29.700 -0.042 0.000 0.797 194 E HN 0.393 nan 8.360 nan 0.000 0.482 195 E N 0.588 120.669 120.200 -0.198 0.000 2.097 195 E HA -0.219 4.131 4.350 0.000 0.000 0.196 195 E C 1.936 178.334 176.600 -0.337 0.000 1.000 195 E CA 1.706 57.972 56.400 -0.222 0.000 0.804 195 E CB -0.076 29.507 29.700 -0.195 0.000 0.740 195 E HN 0.453 nan 8.360 nan 0.000 0.454 196 I N -4.394 115.849 120.570 -0.545 0.000 2.296 196 I HA 0.243 4.413 4.170 0.000 0.000 0.242 196 I C 1.525 177.488 176.117 -0.257 0.000 1.087 196 I CA 0.991 61.989 61.300 -0.503 0.000 1.393 196 I CB 0.197 37.738 38.000 -0.766 0.000 1.093 196 I HN 0.158 nan 8.210 nan 0.000 0.421 197 G N 1.241 109.920 108.800 -0.201 0.000 2.207 197 G HA2 0.177 4.137 3.960 0.000 0.000 0.193 197 G HA3 0.177 4.137 3.960 0.000 0.000 0.193 197 G C 0.147 175.037 174.900 -0.017 0.000 1.050 197 G CA -0.184 44.864 45.100 -0.087 0.000 0.780 197 G HN 0.775 nan 8.290 nan 0.000 0.504 198 A N -0.181 122.642 122.820 0.005 0.000 2.267 198 A HA 0.649 4.969 4.320 0.000 0.000 0.271 198 A C 1.009 178.631 177.584 0.064 0.000 1.131 198 A CA 0.711 52.816 52.037 0.113 0.000 0.818 198 A CB 0.518 19.672 19.000 0.257 0.000 1.118 198 A HN 0.080 nan 8.150 nan 0.000 0.501 199 D N -1.077 119.362 120.400 0.065 0.000 2.392 199 D HA 0.468 5.108 4.640 0.000 0.000 0.206 199 D C 0.552 176.872 176.300 0.033 0.000 1.046 199 D CA 1.387 55.408 54.000 0.035 0.000 0.865 199 D CB 0.643 41.456 40.800 0.022 0.000 0.969 199 D HN 0.786 nan 8.370 nan 0.000 0.509 200 A N -1.121 121.728 122.820 0.048 0.000 3.287 200 A HA 0.710 5.030 4.320 0.000 0.000 0.299 200 A C -0.965 176.659 177.584 0.066 0.000 1.086 200 A CA 0.023 52.085 52.037 0.041 0.000 0.586 200 A CB 1.104 20.112 19.000 0.013 0.000 1.539 200 A HN -0.000 nan 8.150 nan 0.000 0.694 201 T N -2.288 112.290 114.554 0.040 0.000 2.843 201 T HA 0.691 5.041 4.350 0.000 0.000 0.324 201 T C -1.287 173.423 174.700 0.016 0.000 1.860 201 T CA 0.818 62.945 62.100 0.046 0.000 1.021 201 T CB 0.270 69.191 68.868 0.090 0.000 1.858 201 T HN 2.595 nan 8.240 nan 0.000 0.521 202 A N 1.085 123.909 122.820 0.006 0.000 2.530 202 A HA 0.874 5.194 4.320 0.000 0.000 0.288 202 A C 0.117 177.698 177.584 -0.006 0.000 1.172 202 A CA -0.434 51.599 52.037 -0.008 0.000 0.733 202 A CB 1.488 20.471 19.000 -0.028 0.000 1.320 202 A HN 0.861 nan 8.150 nan 0.000 0.419 203 E N -0.651 119.542 120.200 -0.012 0.000 2.490 203 E HA 0.127 4.477 4.350 0.000 0.000 0.209 203 E C -0.636 175.951 176.600 -0.022 0.000 0.971 203 E CA 0.400 56.792 56.400 -0.014 0.000 0.988 203 E CB 0.371 30.064 29.700 -0.012 0.000 1.029 203 E HN 0.713 nan 8.360 nan 0.000 0.496 204 N N -1.897 116.787 118.700 -0.027 0.000 2.927 204 N HA 0.314 5.054 4.740 0.000 0.000 0.248 204 N C 0.226 175.713 175.510 -0.039 0.000 1.443 204 N CA -0.158 52.873 53.050 -0.032 0.000 0.870 204 N CB 0.536 39.005 38.487 -0.030 0.000 1.444 204 N HN -0.139 nan 8.380 nan 0.000 0.519 205 A N 0.465 123.259 122.820 -0.042 0.000 1.873 205 A HA -0.052 4.268 4.320 0.000 0.000 0.218 205 A C 2.174 179.731 177.584 -0.045 0.000 1.193 205 A CA 2.935 54.941 52.037 -0.051 0.000 0.629 205 A CB -1.681 17.290 19.000 -0.047 0.000 0.826 205 A HN 0.988 nan 8.150 nan 0.000 0.447 206 A N -0.656 122.144 122.820 -0.033 0.000 1.859 206 A HA -0.288 4.032 4.320 0.000 0.000 0.218 206 A C 2.058 179.628 177.584 -0.024 0.000 1.209 206 A CA 2.142 54.165 52.037 -0.024 0.000 0.639 206 A CB -0.867 18.121 19.000 -0.019 0.000 0.835 206 A HN 0.658 nan 8.150 nan 0.000 0.450 207 E N -0.662 119.523 120.200 -0.024 0.000 2.118 207 E HA -0.127 4.223 4.350 0.000 0.000 0.195 207 E C 2.231 178.814 176.600 -0.029 0.000 0.992 207 E CA 0.922 57.310 56.400 -0.020 0.000 0.804 207 E CB -0.266 29.424 29.700 -0.018 0.000 0.741 207 E HN 0.579 nan 8.360 nan 0.000 0.458 208 A N 1.246 124.039 122.820 -0.045 0.000 1.892 208 A HA -0.242 4.079 4.320 0.000 0.000 0.218 208 A C 2.387 179.922 177.584 -0.083 0.000 1.188 208 A CA 2.134 54.129 52.037 -0.070 0.000 0.631 208 A CB -0.902 18.045 19.000 -0.089 0.000 0.822 208 A HN 0.406 nan 8.150 nan 0.000 0.447 209 A N -0.510 122.270 122.820 -0.067 0.000 1.877 209 A HA -0.184 4.136 4.320 0.000 0.000 0.216 209 A C 2.141 179.724 177.584 -0.002 0.000 1.186 209 A CA 1.911 53.918 52.037 -0.049 0.000 0.620 209 A CB -0.489 18.499 19.000 -0.019 0.000 0.822 209 A HN 0.555 nan 8.150 nan 0.000 0.443 210 K N -0.532 119.869 120.400 0.001 0.000 1.991 210 K HA -0.112 4.209 4.320 0.000 0.000 0.212 210 K C 1.929 178.540 176.600 0.019 0.000 1.049 210 K CA 1.606 57.903 56.287 0.017 0.000 0.932 210 K CB -0.552 31.953 32.500 0.008 0.000 0.717 210 K HN 0.282 nan 8.250 nan 0.000 0.441 211 V N 1.534 121.447 119.914 -0.001 0.000 2.324 211 V HA -0.308 3.812 4.120 0.000 0.000 0.250 211 V C 2.389 178.486 176.094 0.005 0.000 1.060 211 V CA 2.071 64.371 62.300 -0.001 0.000 1.042 211 V CB -0.823 30.991 31.823 -0.015 0.000 0.650 211 V HN 0.410 nan 8.190 nan 0.000 0.450 212 A N -0.247 122.560 122.820 -0.022 0.000 1.892 212 A HA -0.204 4.116 4.320 0.000 0.000 0.218 212 A C 2.102 179.779 177.584 0.155 0.000 1.188 212 A CA 2.078 54.099 52.037 -0.027 0.000 0.631 212 A CB -0.557 18.294 19.000 -0.248 0.000 0.822 212 A HN 0.424 nan 8.150 nan 0.000 0.447 213 L N -0.262 121.068 121.223 0.177 0.000 2.005 213 L HA -0.140 4.200 4.340 0.000 0.000 0.207 213 L C 2.416 179.344 176.870 0.097 0.000 1.072 213 L CA 2.152 57.100 54.840 0.181 0.000 0.744 213 L CB -1.216 40.921 42.059 0.130 0.000 0.895 213 L HN 0.479 nan 8.230 nan 0.000 0.433 214 E N -0.578 119.659 120.200 0.063 0.000 2.097 214 E HA -0.200 4.150 4.350 0.000 0.000 0.196 214 E C 1.850 178.474 176.600 0.040 0.000 1.000 214 E CA 1.425 57.849 56.400 0.040 0.000 0.804 214 E CB -0.227 29.489 29.700 0.027 0.000 0.740 214 E HN 0.250 nan 8.360 nan 0.000 0.454 215 V N 1.801 121.743 119.914 0.046 0.000 3.546 215 V HA -0.167 3.953 4.120 0.000 0.000 0.272 215 V C 0.561 176.687 176.094 0.053 0.000 1.228 215 V CA 0.350 62.675 62.300 0.042 0.000 1.184 215 V CB -1.302 30.541 31.823 0.034 0.000 0.886 215 V HN 0.330 nan 8.190 nan 0.000 0.508 216 M N 0.000 119.635 119.600 0.059 0.000 2.572 216 M HA 0.000 4.480 4.480 0.000 0.000 0.227 216 M CA 0.000 55.328 55.300 0.047 0.000 0.988 216 M CB 0.000 32.614 32.600 0.024 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411