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 2ovi_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSLQEFLKTE PDGTLEVVAE QYNTTLLEVV RNLPSSTVVP GDKFDTVWDT DATA SEQUENCE VCEWGNVTTL VHTADVILEF SGELPSGFHR HGYFNLRGKH GMSGHIKAEN DATA SEQUENCE CTHIALIERK FMGMDTASIL FFNKEGSAML KIFLGRDDHR QLLSEQVSAF DATA SEQUENCE HTLAASLK 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.229 176.094 0.225 0.000 1.182 4 V CA 0.000 62.383 62.300 0.138 0.000 1.235 4 V CB 0.000 31.919 31.823 0.161 0.000 1.184 5 S N 4.731 120.537 115.700 0.177 0.000 2.592 5 S HA 0.522 4.992 4.470 -0.000 0.000 0.271 5 S C 1.197 175.821 174.600 0.040 0.000 1.326 5 S CA -0.435 57.857 58.200 0.152 0.000 1.024 5 S CB 1.384 64.626 63.200 0.070 0.000 0.921 5 S HN 0.809 nan 8.310 nan 0.000 0.527 6 L N 1.342 122.391 121.223 -0.289 0.000 1.997 6 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 6 L C 2.953 179.705 176.870 -0.198 0.000 1.074 6 L CA 2.741 57.176 54.840 -0.676 0.000 0.763 6 L CB -0.779 40.912 42.059 -0.615 0.000 0.890 6 L HN 1.061 nan 8.230 nan 0.000 0.434 7 Q N -0.522 119.212 119.800 -0.110 0.000 2.124 7 Q HA -0.283 4.056 4.340 -0.000 0.000 0.202 7 Q C 1.819 177.808 176.000 -0.018 0.000 0.977 7 Q CA 2.010 57.779 55.803 -0.058 0.000 0.850 7 Q CB -0.391 28.322 28.738 -0.041 0.000 0.901 7 Q HN 0.381 nan 8.270 nan 0.000 0.429 8 E N -0.180 120.034 120.200 0.024 0.000 2.072 8 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 8 E C 1.399 178.062 176.600 0.104 0.000 0.982 8 E CA 0.991 57.426 56.400 0.059 0.000 0.803 8 E CB -0.512 29.238 29.700 0.083 0.000 0.755 8 E HN 0.468 nan 8.360 nan 0.000 0.453 9 F N 0.878 120.819 119.950 -0.014 0.000 2.069 9 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 9 F C 0.557 176.358 175.800 0.002 0.000 1.113 9 F CA 0.972 58.988 58.000 0.026 0.000 1.214 9 F CB -0.315 38.726 39.000 0.069 0.000 0.978 9 F HN -0.088 nan 8.300 nan 0.000 0.474 10 L N 1.009 122.111 121.223 -0.202 0.000 2.452 10 L HA 0.104 4.444 4.340 -0.000 0.000 0.267 10 L C 1.408 178.180 176.870 -0.164 0.000 1.188 10 L CA 0.628 55.307 54.840 -0.270 0.000 0.821 10 L CB 0.748 42.723 42.059 -0.140 0.000 1.102 10 L HN 0.363 nan 8.230 nan 0.000 0.470 11 K N -0.386 119.925 120.400 -0.148 0.000 3.412 11 K HA -0.188 4.132 4.320 -0.000 0.000 0.298 11 K C 1.234 177.782 176.600 -0.087 0.000 0.797 11 K CA 1.077 57.313 56.287 -0.085 0.000 1.298 11 K CB -1.056 31.414 32.500 -0.051 0.000 1.176 11 K HN 0.666 nan 8.250 nan 0.000 0.577 12 T N 1.152 115.625 114.554 -0.134 0.000 3.129 12 T HA 0.084 4.434 4.350 -0.000 0.000 0.251 12 T C -0.463 174.153 174.700 -0.140 0.000 1.117 12 T CA 1.105 63.140 62.100 -0.108 0.000 1.034 12 T CB -0.209 68.605 68.868 -0.090 0.000 0.968 12 T HN 0.375 nan 8.240 nan 0.000 0.526 13 E N 1.895 121.991 120.200 -0.174 0.000 2.252 13 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 13 E C -2.323 174.183 176.600 -0.158 0.000 1.352 13 E CA -0.166 56.152 56.400 -0.136 0.000 0.682 13 E CB -1.063 28.597 29.700 -0.066 0.000 1.142 13 E HN 0.490 nan 8.360 nan 0.000 0.367 14 P HA -0.078 nan 4.420 nan 0.000 0.266 14 P C -0.151 177.127 177.300 -0.037 0.000 1.193 14 P CA 0.297 63.246 63.100 -0.252 0.000 0.770 14 P CB 0.619 31.963 31.700 -0.593 0.000 0.836 15 D N 1.055 121.473 120.400 0.031 0.000 2.365 15 D HA 0.480 5.119 4.640 -0.000 0.000 0.237 15 D C 0.389 176.751 176.300 0.104 0.000 1.190 15 D CA 0.352 54.376 54.000 0.039 0.000 0.867 15 D CB -0.207 40.605 40.800 0.021 0.000 1.050 15 D HN 0.702 nan 8.370 nan 0.000 0.491 16 G N 1.589 110.482 108.800 0.155 0.000 2.369 16 G HA2 0.205 4.165 3.960 -0.000 0.000 0.295 16 G HA3 0.205 4.165 3.960 -0.000 0.000 0.295 16 G C -0.672 174.478 174.900 0.417 0.000 1.298 16 G CA -0.539 44.715 45.100 0.256 0.000 0.940 16 G HN 0.453 nan 8.290 nan 0.000 0.536 17 T N 0.037 114.799 114.554 0.346 0.000 2.904 17 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 17 T C 1.999 176.781 174.700 0.137 0.000 1.018 17 T CA -0.224 61.994 62.100 0.196 0.000 1.075 17 T CB 0.469 69.409 68.868 0.120 0.000 0.986 17 T HN 0.505 nan 8.240 nan 0.000 0.523 18 L N 2.665 123.931 121.223 0.071 0.000 2.201 18 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 18 L C 2.482 179.412 176.870 0.100 0.000 1.105 18 L CA 1.204 56.100 54.840 0.093 0.000 0.775 18 L CB -0.414 41.686 42.059 0.068 0.000 0.913 18 L HN 0.686 nan 8.230 nan 0.000 0.440 19 E N -0.117 120.119 120.200 0.059 0.000 2.110 19 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 19 E C 2.171 178.831 176.600 0.099 0.000 0.988 19 E CA 1.089 57.525 56.400 0.059 0.000 0.804 19 E CB -0.260 29.434 29.700 -0.010 0.000 0.745 19 E HN 0.222 nan 8.360 nan 0.000 0.458 20 V N -0.149 119.835 119.914 0.116 0.000 2.453 20 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 20 V C 1.938 178.131 176.094 0.165 0.000 1.048 20 V CA 1.323 63.701 62.300 0.129 0.000 1.049 20 V CB -0.086 31.817 31.823 0.135 0.000 0.672 20 V HN 0.143 nan 8.190 nan 0.000 0.457 21 V N 0.961 121.009 119.914 0.224 0.000 2.332 21 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 21 V C 2.884 179.148 176.094 0.284 0.000 1.055 21 V CA 2.149 64.644 62.300 0.326 0.000 1.038 21 V CB -1.509 30.541 31.823 0.379 0.000 0.651 21 V HN 0.662 nan 8.190 nan 0.000 0.450 22 A N 1.149 124.087 122.820 0.196 0.000 1.851 22 A HA -0.305 4.014 4.320 -0.000 0.000 0.216 22 A C 2.257 179.932 177.584 0.151 0.000 1.195 22 A CA 2.235 54.371 52.037 0.165 0.000 0.622 22 A CB -0.664 18.411 19.000 0.125 0.000 0.831 22 A HN 0.792 nan 8.150 nan 0.000 0.444 23 E N -1.211 119.058 120.200 0.116 0.000 2.085 23 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 23 E C 1.906 178.536 176.600 0.050 0.000 0.994 23 E CA 1.320 57.767 56.400 0.079 0.000 0.801 23 E CB -0.420 29.319 29.700 0.066 0.000 0.743 23 E HN 0.506 nan 8.360 nan 0.000 0.453 24 Q N 0.116 119.944 119.800 0.047 0.000 2.152 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 24 Q C 1.340 177.228 176.000 -0.187 0.000 0.985 24 Q CA 1.484 57.243 55.803 -0.073 0.000 0.863 24 Q CB -0.362 28.322 28.738 -0.090 0.000 0.904 24 Q HN 0.548 nan 8.270 nan 0.000 0.422 25 Y N 0.514 120.804 120.300 -0.016 0.000 2.470 25 Y HA 0.127 4.676 4.550 -0.001 0.000 0.284 25 Y C 0.534 176.433 175.900 -0.000 0.000 1.188 25 Y CA -0.184 57.907 58.100 -0.015 0.000 1.269 25 Y CB -0.177 38.288 38.460 0.008 0.000 1.094 25 Y HN 0.267 nan 8.280 nan 0.000 0.518 26 N N 0.753 119.502 118.700 0.083 0.000 2.727 26 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 26 N C -0.175 175.385 175.510 0.083 0.000 1.048 26 N CA 0.790 53.877 53.050 0.062 0.000 0.714 26 N CB -0.461 38.045 38.487 0.032 0.000 0.959 26 N HN 0.391 nan 8.380 nan 0.000 0.544 27 T N -1.473 113.144 114.554 0.104 0.000 2.626 27 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 27 T C -0.052 174.692 174.700 0.072 0.000 0.983 27 T CA 0.361 62.509 62.100 0.080 0.000 1.059 27 T CB 1.550 70.466 68.868 0.080 0.000 1.396 27 T HN 0.293 nan 8.240 nan 0.000 0.519 28 T N 0.318 114.901 114.554 0.048 0.000 2.927 28 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 28 T C 1.526 176.271 174.700 0.074 0.000 0.998 28 T CA -0.837 61.299 62.100 0.059 0.000 1.019 28 T CB 0.723 69.606 68.868 0.025 0.000 1.061 28 T HN 0.512 nan 8.240 nan 0.000 0.518 29 L N 0.823 122.131 121.223 0.142 0.000 2.042 29 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 29 L C 2.442 179.416 176.870 0.174 0.000 1.076 29 L CA 1.325 56.290 54.840 0.209 0.000 0.749 29 L CB -0.461 41.794 42.059 0.327 0.000 0.893 29 L HN 0.684 nan 8.230 nan 0.000 0.432 30 L N -0.045 121.178 121.223 0.000 0.000 2.012 30 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 30 L C 2.526 179.215 176.870 -0.302 0.000 1.073 30 L CA 1.892 56.401 54.840 -0.550 0.000 0.748 30 L CB -0.881 40.669 42.059 -0.848 0.000 0.891 30 L HN 0.358 nan 8.230 nan 0.000 0.431 31 E N -0.308 119.788 120.200 -0.173 0.000 2.150 31 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 31 E C 2.331 178.882 176.600 -0.081 0.000 0.985 31 E CA 0.937 57.262 56.400 -0.125 0.000 0.814 31 E CB -0.437 29.216 29.700 -0.078 0.000 0.752 31 E HN 0.405 nan 8.360 nan 0.000 0.466 32 V N 1.587 121.481 119.914 -0.034 0.000 2.307 32 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 32 V C 2.678 178.764 176.094 -0.014 0.000 1.045 32 V CA 1.749 64.043 62.300 -0.010 0.000 1.024 32 V CB -0.693 31.162 31.823 0.053 0.000 0.651 32 V HN 0.256 nan 8.190 nan 0.000 0.449 33 V N -0.556 119.361 119.914 0.004 0.000 2.515 33 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 33 V C 2.389 178.463 176.094 -0.035 0.000 1.058 33 V CA 2.203 64.513 62.300 0.018 0.000 1.064 33 V CB -0.876 31.013 31.823 0.110 0.000 0.675 33 V HN 0.464 nan 8.190 nan 0.000 0.461 34 R N 0.709 121.154 120.500 -0.092 0.000 2.120 34 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 34 R C 1.721 177.982 176.300 -0.065 0.000 1.123 34 R CA 2.065 58.106 56.100 -0.099 0.000 0.975 34 R CB -0.280 29.934 30.300 -0.143 0.000 0.866 34 R HN 0.677 nan 8.270 nan 0.000 0.446 35 N N -0.386 118.277 118.700 -0.062 0.000 2.398 35 N HA 0.096 4.836 4.740 -0.000 0.000 0.188 35 N C -0.437 175.045 175.510 -0.046 0.000 1.122 35 N CA -0.060 52.956 53.050 -0.057 0.000 0.866 35 N CB 0.371 38.813 38.487 -0.075 0.000 0.970 35 N HN 0.079 nan 8.380 nan 0.000 0.462 36 L N 1.984 123.188 121.223 -0.032 0.000 2.397 36 L HA 0.248 4.587 4.340 -0.000 0.000 0.271 36 L C -1.863 174.997 176.870 -0.017 0.000 1.148 36 L CA -1.714 53.112 54.840 -0.023 0.000 0.825 36 L CB 0.533 42.593 42.059 0.001 0.000 1.117 36 L HN -0.060 nan 8.230 nan 0.000 0.456 37 P HA 0.020 nan 4.420 nan 0.000 0.268 37 P C 0.218 177.520 177.300 0.003 0.000 1.204 37 P CA 0.186 63.278 63.100 -0.013 0.000 0.768 37 P CB 0.997 32.686 31.700 -0.018 0.000 0.842 38 S N -0.676 115.026 115.700 0.003 0.000 3.146 38 S HA -0.189 4.281 4.470 -0.000 0.000 0.285 38 S C 0.663 175.284 174.600 0.035 0.000 1.293 38 S CA 1.386 59.595 58.200 0.015 0.000 1.137 38 S CB -2.289 60.923 63.200 0.020 0.000 1.357 38 S HN 0.895 nan 8.310 nan 0.000 0.678 39 S N 0.679 116.396 115.700 0.029 0.000 2.579 39 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 39 S C 0.090 174.701 174.600 0.019 0.000 1.345 39 S CA -0.105 58.119 58.200 0.040 0.000 1.031 39 S CB 1.040 64.256 63.200 0.026 0.000 0.892 39 S HN 0.275 nan 8.310 nan 0.000 0.529 40 T N 1.845 116.408 114.554 0.014 0.000 2.786 40 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 40 T C -0.912 173.777 174.700 -0.018 0.000 0.992 40 T CA -0.584 61.508 62.100 -0.014 0.000 0.954 40 T CB 1.233 70.077 68.868 -0.040 0.000 0.934 40 T HN 0.745 nan 8.240 nan 0.000 0.440 41 V N 5.698 125.603 119.914 -0.015 0.000 2.487 41 V HA 0.846 4.965 4.120 -0.000 0.000 0.298 41 V C -0.536 175.568 176.094 0.016 0.000 1.028 41 V CA -0.523 61.776 62.300 -0.002 0.000 0.860 41 V CB 1.255 33.057 31.823 -0.035 0.000 0.991 41 V HN 0.790 nan 8.190 nan 0.000 0.427 42 V N 4.869 124.801 119.914 0.029 0.000 3.074 42 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 42 V C -2.734 173.377 176.094 0.028 0.000 1.117 42 V CA -2.426 59.886 62.300 0.020 0.000 1.014 42 V CB 1.927 33.745 31.823 -0.009 0.000 1.057 42 V HN 0.705 nan 8.190 nan 0.000 0.438 43 P HA 0.218 nan 4.420 nan 0.000 0.272 43 P C 1.017 178.293 177.300 -0.040 0.000 1.240 43 P CA 0.389 63.426 63.100 -0.105 0.000 0.791 43 P CB 0.872 32.512 31.700 -0.099 0.000 0.978 44 G N 0.641 109.404 108.800 -0.062 0.000 2.501 44 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 44 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 44 G C 1.177 176.120 174.900 0.072 0.000 1.114 44 G CA 0.747 45.876 45.100 0.048 0.000 0.757 44 G HN 0.515 nan 8.290 nan 0.000 0.559 45 D N 0.527 120.937 120.400 0.016 0.000 2.228 45 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 45 D C 2.072 178.409 176.300 0.061 0.000 0.988 45 D CA 0.873 54.885 54.000 0.019 0.000 0.864 45 D CB 0.070 40.866 40.800 -0.007 0.000 0.928 45 D HN 0.100 nan 8.370 nan 0.000 0.469 46 K N -0.438 120.005 120.400 0.071 0.000 2.444 46 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 46 K C 1.441 178.107 176.600 0.109 0.000 1.024 46 K CA -0.215 56.111 56.287 0.065 0.000 1.077 46 K CB -0.576 31.934 32.500 0.016 0.000 0.833 46 K HN 0.299 nan 8.250 nan 0.000 0.517 47 F N 2.859 122.843 119.950 0.057 0.000 2.043 47 F HA -0.319 4.210 4.527 0.004 0.000 0.297 47 F C 1.519 177.372 175.800 0.089 0.000 1.118 47 F CA 1.920 59.989 58.000 0.116 0.000 1.202 47 F CB 0.131 39.146 39.000 0.025 0.000 0.965 47 F HN 0.074 nan 8.300 nan 0.000 0.482 48 D N -0.477 120.032 120.400 0.181 0.000 2.104 48 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 48 D C 2.323 178.647 176.300 0.041 0.000 0.994 48 D CA 2.129 56.200 54.000 0.118 0.000 0.830 48 D CB -0.899 40.027 40.800 0.212 0.000 0.959 48 D HN 0.310 nan 8.370 nan 0.000 0.452 49 T N 0.733 115.305 114.554 0.030 0.000 2.684 49 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 49 T C 2.257 176.917 174.700 -0.067 0.000 1.036 49 T CA 0.881 62.978 62.100 -0.004 0.000 1.148 49 T CB -0.376 68.490 68.868 -0.003 0.000 0.863 49 T HN -0.033 nan 8.240 nan 0.000 0.436 50 V N 0.390 120.247 119.914 -0.096 0.000 2.261 50 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 50 V C 2.100 178.056 176.094 -0.230 0.000 1.047 50 V CA 1.419 63.614 62.300 -0.176 0.000 1.015 50 V CB -0.612 31.107 31.823 -0.174 0.000 0.642 50 V HN 0.648 nan 8.190 nan 0.000 0.446 51 W N 1.194 122.252 121.300 -0.403 0.000 2.355 51 W HA -0.175 4.486 4.660 0.002 0.000 0.309 51 W C 2.172 178.539 176.519 -0.253 0.000 1.206 51 W CA 2.157 59.261 57.345 -0.402 0.000 1.284 51 W CB -0.339 28.707 29.460 -0.690 0.000 1.145 51 W HN 0.375 nan 8.180 nan 0.000 0.502 52 D N -0.693 119.743 120.400 0.060 0.000 2.178 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 52 D C 2.106 178.330 176.300 -0.128 0.000 0.974 52 D CA 1.821 55.852 54.000 0.051 0.000 0.841 52 D CB -0.631 40.229 40.800 0.100 0.000 0.953 52 D HN 0.086 nan 8.370 nan 0.000 0.478 53 T N 0.685 115.103 114.554 -0.226 0.000 2.737 53 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 53 T C 2.266 176.493 174.700 -0.788 0.000 1.038 53 T CA 1.639 63.543 62.100 -0.328 0.000 1.144 53 T CB -0.325 68.393 68.868 -0.251 0.000 0.866 53 T HN 0.172 nan 8.240 nan 0.000 0.434 54 V N -0.242 119.034 119.914 -1.063 0.000 2.759 54 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 54 V C 2.449 178.076 176.094 -0.778 0.000 1.080 54 V CA 1.039 62.453 62.300 -1.476 0.000 1.101 54 V CB -1.732 29.395 31.823 -1.160 0.000 0.698 54 V HN 0.523 nan 8.190 nan 0.000 0.477 55 C N 0.833 119.819 119.300 -0.523 0.000 2.419 55 C HA -0.028 4.432 4.460 -0.000 0.000 0.283 55 C C 2.496 177.415 174.990 -0.118 0.000 1.373 55 C CA 1.153 60.019 59.018 -0.254 0.000 1.781 55 C CB -1.211 26.476 27.740 -0.088 0.000 1.886 55 C HN 0.654 nan 8.230 nan 0.000 0.520 56 E N -0.967 119.154 120.200 -0.132 0.000 2.479 56 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 56 E C 1.234 177.969 176.600 0.224 0.000 1.049 56 E CA 0.326 56.753 56.400 0.045 0.000 0.870 56 E CB -0.129 29.618 29.700 0.079 0.000 0.944 56 E HN 0.777 nan 8.360 nan 0.000 0.492 57 W N 1.415 122.701 121.300 -0.024 0.000 3.256 57 W HA 0.308 4.969 4.660 0.001 0.000 0.269 57 W C 1.305 177.815 176.519 -0.015 0.000 1.310 57 W CA 0.601 57.934 57.345 -0.019 0.000 1.673 57 W CB -0.273 29.172 29.460 -0.024 0.000 1.115 57 W HN 0.092 nan 8.180 nan 0.000 0.686 58 G N 0.874 109.792 108.800 0.197 0.000 2.508 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 58 G C -0.396 174.571 174.900 0.112 0.000 1.287 58 G CA -0.717 44.456 45.100 0.123 0.000 0.916 58 G HN 0.063 nan 8.290 nan 0.000 0.574 59 N N 0.280 119.026 118.700 0.077 0.000 2.497 59 N HA 0.500 5.239 4.740 -0.000 0.000 0.268 59 N C 0.491 176.047 175.510 0.077 0.000 1.171 59 N CA 0.567 53.654 53.050 0.061 0.000 0.948 59 N CB 1.568 40.066 38.487 0.018 0.000 1.069 59 N HN 1.486 nan 8.380 nan 0.000 0.460 60 V N -1.513 118.449 119.914 0.081 0.000 3.182 60 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 60 V C -0.396 175.752 176.094 0.089 0.000 1.240 60 V CA -0.884 61.478 62.300 0.104 0.000 1.063 60 V CB 2.003 33.906 31.823 0.132 0.000 1.076 60 V HN 0.485 nan 8.190 nan 0.000 0.446 61 T N 1.432 116.067 114.554 0.134 0.000 2.786 61 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 61 T C -0.230 174.606 174.700 0.226 0.000 0.992 61 T CA -0.148 62.039 62.100 0.144 0.000 0.954 61 T CB 1.137 70.076 68.868 0.119 0.000 0.934 61 T HN 0.946 nan 8.240 nan 0.000 0.440 62 T N 4.364 119.055 114.554 0.229 0.000 2.795 62 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 62 T C -0.535 174.312 174.700 0.245 0.000 0.980 62 T CA -0.565 61.675 62.100 0.234 0.000 1.012 62 T CB 0.704 69.709 68.868 0.230 0.000 0.936 62 T HN 0.427 nan 8.240 nan 0.000 0.457 63 L N 3.620 124.992 121.223 0.250 0.000 2.408 63 L HA 0.809 5.148 4.340 -0.000 0.000 0.268 63 L C -1.466 175.528 176.870 0.205 0.000 0.986 63 L CA -0.806 54.174 54.840 0.233 0.000 0.820 63 L CB 1.644 43.880 42.059 0.296 0.000 1.303 63 L HN 0.389 nan 8.230 nan 0.000 0.411 64 V N 3.132 123.152 119.914 0.176 0.000 2.495 64 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 64 V C -1.151 175.047 176.094 0.174 0.000 1.031 64 V CA -0.529 61.865 62.300 0.157 0.000 0.871 64 V CB 1.672 33.564 31.823 0.115 0.000 0.988 64 V HN 0.788 nan 8.190 nan 0.000 0.432 65 H N 2.353 121.470 119.070 0.078 0.000 2.539 65 H HA 0.687 5.242 4.556 -0.001 0.000 0.332 65 H C -0.327 175.037 175.328 0.059 0.000 1.031 65 H CA 0.143 56.231 56.048 0.067 0.000 1.206 65 H CB 1.699 31.502 29.762 0.068 0.000 1.446 65 H HN 0.686 nan 8.280 nan 0.000 0.496 66 T N 2.388 116.754 114.554 -0.313 0.000 2.883 66 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 66 T C 1.109 175.634 174.700 -0.291 0.000 1.041 66 T CA 0.068 62.059 62.100 -0.182 0.000 1.007 66 T CB 1.078 69.898 68.868 -0.080 0.000 1.220 66 T HN 0.741 nan 8.240 nan 0.000 0.552 67 A N 0.323 123.076 122.820 -0.112 0.000 2.121 67 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 67 A C 1.372 178.907 177.584 -0.081 0.000 1.154 67 A CA 1.495 53.488 52.037 -0.072 0.000 0.679 67 A CB -0.246 18.749 19.000 -0.008 0.000 0.795 67 A HN 0.777 nan 8.150 nan 0.000 0.458 68 D N -1.576 118.770 120.400 -0.089 0.000 2.479 68 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 68 D C 0.283 176.544 176.300 -0.065 0.000 1.104 68 D CA 0.990 54.955 54.000 -0.058 0.000 0.849 68 D CB 1.104 41.887 40.800 -0.029 0.000 1.072 68 D HN 0.397 nan 8.370 nan 0.000 0.502 69 V N -1.328 118.525 119.914 -0.102 0.000 3.147 69 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 69 V C -1.608 174.428 176.094 -0.096 0.000 1.209 69 V CA -1.020 61.240 62.300 -0.067 0.000 1.023 69 V CB 2.632 34.441 31.823 -0.023 0.000 1.059 69 V HN -0.206 nan 8.190 nan 0.000 0.435 70 I N 3.627 124.187 120.570 -0.017 0.000 2.476 70 I HA 0.571 4.741 4.170 -0.000 0.000 0.281 70 I C -0.526 175.629 176.117 0.063 0.000 1.040 70 I CA -0.085 61.246 61.300 0.051 0.000 1.094 70 I CB 1.593 39.667 38.000 0.125 0.000 1.219 70 I HN 0.557 nan 8.210 nan 0.000 0.450 71 L N 6.422 127.692 121.223 0.077 0.000 2.346 71 L HA 0.663 5.003 4.340 -0.000 0.000 0.276 71 L C -0.320 176.618 176.870 0.114 0.000 1.006 71 L CA -0.587 54.303 54.840 0.084 0.000 0.817 71 L CB 1.999 44.106 42.059 0.080 0.000 1.272 71 L HN 0.629 nan 8.230 nan 0.000 0.421 72 E N 2.621 122.886 120.200 0.108 0.000 2.293 72 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 72 E C -1.616 175.073 176.600 0.149 0.000 0.879 72 E CA -0.729 55.748 56.400 0.128 0.000 0.756 72 E CB 2.873 32.617 29.700 0.073 0.000 1.208 72 E HN 0.349 nan 8.360 nan 0.000 0.428 73 F N 1.735 121.721 119.950 0.060 0.000 2.477 73 F HA 0.428 4.955 4.527 0.000 0.000 0.335 73 F C -1.068 174.762 175.800 0.050 0.000 1.130 73 F CA -0.456 57.574 58.000 0.049 0.000 0.948 73 F CB 1.884 40.913 39.000 0.048 0.000 1.154 73 F HN 0.428 nan 8.300 nan 0.000 0.439 74 S N 3.841 119.055 115.700 -0.810 0.000 2.508 74 S HA 0.900 5.370 4.470 -0.000 0.000 0.284 74 S C 0.035 174.146 174.600 -0.815 0.000 1.192 74 S CA -0.010 57.873 58.200 -0.529 0.000 1.070 74 S CB 1.185 64.189 63.200 -0.327 0.000 1.004 74 S HN 1.224 nan 8.310 nan 0.000 0.493 75 G N 1.903 110.569 108.800 -0.224 0.000 2.356 75 G HA2 0.184 4.144 3.960 -0.000 0.000 0.300 75 G HA3 0.184 4.144 3.960 -0.000 0.000 0.300 75 G C -1.826 173.188 174.900 0.190 0.000 1.331 75 G CA -1.049 44.076 45.100 0.041 0.000 0.905 75 G HN 0.571 nan 8.290 nan 0.000 0.587 76 E N -0.603 119.706 120.200 0.180 0.000 2.398 76 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 76 E C -0.017 176.661 176.600 0.129 0.000 1.046 76 E CA -0.480 55.995 56.400 0.125 0.000 0.908 76 E CB 1.561 31.318 29.700 0.095 0.000 0.963 76 E HN 0.410 nan 8.360 nan 0.000 0.431 77 L N 5.361 126.600 121.223 0.027 0.000 2.410 77 L HA 0.140 4.479 4.340 -0.000 0.000 0.273 77 L C -2.196 174.694 176.870 0.034 0.000 1.144 77 L CA -1.345 53.467 54.840 -0.046 0.000 0.863 77 L CB 0.215 42.063 42.059 -0.352 0.000 1.140 77 L HN 0.322 nan 8.230 nan 0.000 0.463 78 P HA 0.125 nan 4.420 nan 0.000 0.271 78 P C -0.807 176.682 177.300 0.314 0.000 1.218 78 P CA -0.367 62.819 63.100 0.144 0.000 0.780 78 P CB 0.621 32.355 31.700 0.057 0.000 0.901 79 S N 1.171 117.002 115.700 0.218 0.000 2.608 79 S HA 0.654 5.124 4.470 -0.000 0.000 0.261 79 S C 0.466 175.115 174.600 0.082 0.000 1.314 79 S CA -0.106 58.260 58.200 0.275 0.000 0.992 79 S CB 0.459 63.755 63.200 0.161 0.000 0.935 79 S HN 0.731 nan 8.310 nan 0.000 0.564 80 G N -0.222 108.493 108.800 -0.141 0.000 2.695 80 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 80 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 80 G C -1.446 172.874 174.900 -0.967 0.000 1.410 80 G CA -1.067 43.398 45.100 -1.058 0.000 0.844 80 G HN 1.082 nan 8.290 nan 0.000 0.478 81 F N -1.726 117.565 119.950 -1.098 0.000 2.591 81 F HA 0.649 5.177 4.527 0.001 0.000 0.309 81 F C -0.774 174.794 175.800 -0.387 0.000 1.098 81 F CA -1.563 56.144 58.000 -0.489 0.000 0.937 81 F CB 0.974 39.843 39.000 -0.217 0.000 1.250 81 F HN 0.487 nan 8.300 nan 0.000 0.447 82 H N 2.544 121.709 119.070 0.159 0.000 2.899 82 H HA 0.612 5.167 4.556 -0.002 0.000 0.303 82 H C -0.297 175.092 175.328 0.102 0.000 1.042 82 H CA 0.289 56.413 56.048 0.127 0.000 1.479 82 H CB 0.649 30.507 29.762 0.159 0.000 1.493 82 H HN 0.650 nan 8.280 nan 0.000 0.534 83 R N 1.487 122.046 120.500 0.098 0.000 2.563 83 R HA 0.122 4.462 4.340 -0.000 0.000 0.262 83 R C -1.122 175.147 176.300 -0.052 0.000 1.128 83 R CA -0.696 55.380 56.100 -0.040 0.000 0.969 83 R CB 0.654 30.945 30.300 -0.015 0.000 1.251 83 R HN 0.903 nan 8.270 nan 0.000 0.442 84 H N 1.784 120.934 119.070 0.133 0.000 2.839 84 H HA -0.164 4.391 4.556 -0.001 0.000 0.298 84 H C 0.794 176.218 175.328 0.160 0.000 1.224 84 H CA 1.518 57.640 56.048 0.123 0.000 1.144 84 H CB -1.457 28.371 29.762 0.110 0.000 1.372 84 H HN 1.131 nan 8.280 nan 0.000 0.408 85 G N -1.561 107.335 108.800 0.159 0.000 2.162 85 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 85 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 85 G C -0.194 174.609 174.900 -0.162 0.000 0.976 85 G CA 0.750 45.847 45.100 -0.005 0.000 0.655 85 G HN 0.587 nan 8.290 nan 0.000 0.533 86 Y N -1.686 118.616 120.300 0.003 0.000 2.576 86 Y HA 0.661 5.212 4.550 0.001 0.000 0.346 86 Y C -0.263 175.584 175.900 -0.088 0.000 1.018 86 Y CA -1.614 56.460 58.100 -0.043 0.000 1.050 86 Y CB 1.401 39.826 38.460 -0.058 0.000 1.280 86 Y HN 0.103 nan 8.280 nan 0.000 0.474 87 F N 3.818 123.648 119.950 -0.201 0.000 2.371 87 F HA 0.430 4.955 4.527 -0.002 0.000 0.363 87 F C -0.572 174.939 175.800 -0.481 0.000 1.122 87 F CA -0.956 56.717 58.000 -0.545 0.000 1.129 87 F CB 0.286 38.828 39.000 -0.763 0.000 1.173 87 F HN 0.378 nan 8.300 nan 0.000 0.489 88 N N 7.944 126.027 118.700 -1.030 0.000 2.419 88 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 88 N C -0.627 174.219 175.510 -1.107 0.000 1.031 88 N CA -0.330 52.114 53.050 -1.010 0.000 0.951 88 N CB 1.802 39.568 38.487 -1.201 0.000 1.101 88 N HN 0.570 nan 8.380 nan 0.000 0.488 89 L N 1.603 122.383 121.223 -0.739 0.000 2.371 89 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 89 L C 1.025 177.721 176.870 -0.289 0.000 1.124 89 L CA -0.499 54.054 54.840 -0.477 0.000 0.816 89 L CB 0.608 42.495 42.059 -0.286 0.000 1.129 89 L HN 0.253 nan 8.230 nan 0.000 0.448 90 R N 1.612 122.033 120.500 -0.132 0.000 2.308 90 R HA 0.209 4.548 4.340 -0.000 0.000 0.325 90 R C 0.291 176.564 176.300 -0.045 0.000 1.161 90 R CA -0.148 55.939 56.100 -0.022 0.000 1.022 90 R CB 0.470 30.796 30.300 0.044 0.000 1.091 90 R HN 0.793 nan 8.270 nan 0.000 0.497 91 G N 3.305 112.060 108.800 -0.076 0.000 2.573 91 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.274 91 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.274 91 G C -0.406 174.460 174.900 -0.056 0.000 0.575 91 G CA 0.283 45.331 45.100 -0.087 0.000 1.076 91 G HN 0.463 nan 8.290 nan 0.000 0.264 92 K N 2.079 122.430 120.400 -0.082 0.000 2.578 92 K HA 0.589 4.909 4.320 -0.000 0.000 0.250 92 K C 0.662 177.239 176.600 -0.038 0.000 0.955 92 K CA 0.969 57.238 56.287 -0.030 0.000 0.825 92 K CB 0.518 33.021 32.500 0.005 0.000 1.151 92 K HN 1.767 nan 8.250 nan 0.000 0.432 93 H N 1.424 120.518 119.070 0.039 0.000 1.452 93 H HA -0.239 4.317 4.556 -0.000 0.000 0.090 93 H C 1.036 176.387 175.328 0.040 0.000 0.627 93 H CA 1.516 57.636 56.048 0.120 0.000 1.901 93 H CB -1.729 28.258 29.762 0.374 0.000 2.257 93 H HN 0.956 nan 8.280 nan 0.000 0.961 94 G N 0.503 109.350 108.800 0.079 0.000 2.796 94 G HA2 0.412 4.372 3.960 -0.000 0.000 0.210 94 G HA3 0.412 4.372 3.960 -0.000 0.000 0.210 94 G C 1.126 175.863 174.900 -0.272 0.000 1.146 94 G CA 1.067 46.164 45.100 -0.004 0.000 0.779 94 G HN 1.114 nan 8.290 nan 0.000 0.535 95 M N 2.584 121.743 119.600 -0.735 0.000 2.108 95 M HA 0.493 4.973 4.480 -0.000 0.000 0.354 95 M C -0.224 175.841 176.300 -0.391 0.000 1.229 95 M CA -0.246 54.607 55.300 -0.746 0.000 1.081 95 M CB 1.078 32.794 32.600 -1.474 0.000 1.606 95 M HN 0.169 nan 8.290 nan 0.000 0.467 96 S N 3.419 118.959 115.700 -0.267 0.000 2.819 96 S HA 1.066 5.536 4.470 -0.000 0.000 0.299 96 S C -0.269 174.181 174.600 -0.249 0.000 1.192 96 S CA -0.129 57.930 58.200 -0.235 0.000 0.847 96 S CB 1.664 64.743 63.200 -0.201 0.000 1.224 96 S HN 1.239 nan 8.310 nan 0.000 0.537 97 G N -0.089 108.474 108.800 -0.396 0.000 2.250 97 G HA2 0.365 4.324 3.960 -0.000 0.000 0.252 97 G HA3 0.365 4.324 3.960 -0.000 0.000 0.252 97 G C -1.995 172.374 174.900 -0.885 0.000 1.325 97 G CA -0.669 44.117 45.100 -0.523 0.000 1.091 97 G HN 1.205 nan 8.290 nan 0.000 0.476 98 H N -0.960 118.022 119.070 -0.147 0.000 2.894 98 H HA 0.707 5.264 4.556 0.001 0.000 0.367 98 H C -0.680 174.636 175.328 -0.020 0.000 1.144 98 H CA -0.815 55.147 56.048 -0.144 0.000 1.180 98 H CB 1.924 31.539 29.762 -0.244 0.000 1.758 98 H HN 0.502 nan 8.280 nan 0.000 0.541 99 I N 1.941 122.565 120.570 0.091 0.000 2.465 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 99 I C -0.065 176.050 176.117 -0.003 0.000 1.014 99 I CA -0.968 60.344 61.300 0.020 0.000 1.093 99 I CB 1.776 39.699 38.000 -0.127 0.000 1.267 99 I HN 0.580 nan 8.210 nan 0.000 0.431 100 K N 4.837 125.206 120.400 -0.052 0.000 2.155 100 K HA 0.308 4.628 4.320 -0.000 0.000 0.240 100 K C 1.182 177.614 176.600 -0.279 0.000 1.193 100 K CA -0.130 56.028 56.287 -0.216 0.000 1.104 100 K CB 0.470 32.837 32.500 -0.223 0.000 1.558 100 K HN 0.726 nan 8.250 nan 0.000 0.313 101 A N 2.626 125.183 122.820 -0.437 0.000 1.978 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 101 A C 1.797 179.134 177.584 -0.411 0.000 1.170 101 A CA 1.347 52.930 52.037 -0.758 0.000 0.636 101 A CB -0.161 18.014 19.000 -1.374 0.000 0.810 101 A HN 0.677 nan 8.150 nan 0.000 0.448 102 E N -0.022 120.014 120.200 -0.273 0.000 2.209 102 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 102 E C 1.001 177.518 176.600 -0.139 0.000 0.993 102 E CA 1.117 57.405 56.400 -0.186 0.000 0.819 102 E CB -0.214 29.386 29.700 -0.168 0.000 0.745 102 E HN 0.546 nan 8.360 nan 0.000 0.477 103 N N 0.101 118.720 118.700 -0.135 0.000 2.398 103 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 103 N C -0.191 175.316 175.510 -0.006 0.000 1.122 103 N CA 0.191 53.203 53.050 -0.063 0.000 0.866 103 N CB 0.005 38.461 38.487 -0.051 0.000 0.970 103 N HN 0.082 nan 8.380 nan 0.000 0.462 104 C N 1.911 121.198 119.300 -0.022 0.000 2.442 104 C HA 0.289 4.748 4.460 -0.000 0.000 0.362 104 C C 1.996 177.033 174.990 0.077 0.000 1.242 104 C CA -0.245 58.830 59.018 0.096 0.000 1.741 104 C CB -1.018 26.818 27.740 0.161 0.000 2.378 104 C HN 0.531 nan 8.230 nan 0.000 0.549 105 T N 1.438 116.053 114.554 0.103 0.000 3.037 105 T HA 0.265 4.614 4.350 -0.000 0.000 0.251 105 T C 0.231 174.752 174.700 -0.299 0.000 1.079 105 T CA 0.522 62.583 62.100 -0.066 0.000 1.067 105 T CB -0.123 68.724 68.868 -0.036 0.000 0.948 105 T HN 0.836 nan 8.240 nan 0.000 0.496 106 H N -0.717 118.444 119.070 0.152 0.000 3.046 106 H HA 0.707 5.262 4.556 -0.002 0.000 0.363 106 H C -1.373 174.094 175.328 0.232 0.000 1.203 106 H CA -0.841 55.281 56.048 0.123 0.000 1.169 106 H CB 1.746 31.501 29.762 -0.012 0.000 1.851 106 H HN 0.124 nan 8.280 nan 0.000 0.546 107 I N 1.370 122.082 120.570 0.237 0.000 2.582 107 I HA 0.694 4.864 4.170 -0.000 0.000 0.292 107 I C -0.721 175.429 176.117 0.056 0.000 1.066 107 I CA -0.827 60.519 61.300 0.076 0.000 1.053 107 I CB 1.992 39.923 38.000 -0.114 0.000 1.241 107 I HN 0.670 nan 8.210 nan 0.000 0.421 108 A N 6.338 129.191 122.820 0.056 0.000 2.386 108 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 108 A C -1.459 176.096 177.584 -0.048 0.000 1.068 108 A CA -0.459 51.611 52.037 0.054 0.000 0.743 108 A CB 1.410 20.538 19.000 0.214 0.000 1.258 108 A HN 0.534 nan 8.150 nan 0.000 0.429 109 L N 2.700 123.893 121.223 -0.050 0.000 2.305 109 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 109 L C -0.192 176.777 176.870 0.166 0.000 1.013 109 L CA -0.029 54.794 54.840 -0.028 0.000 0.819 109 L CB 1.322 43.146 42.059 -0.392 0.000 1.227 109 L HN 0.705 nan 8.230 nan 0.000 0.417 110 I N -0.817 119.936 120.570 0.304 0.000 2.969 110 I HA 0.765 4.935 4.170 -0.000 0.000 0.307 110 I C -1.086 175.146 176.117 0.193 0.000 1.149 110 I CA -0.720 60.709 61.300 0.215 0.000 1.008 110 I CB 2.664 40.727 38.000 0.105 0.000 1.232 110 I HN 0.469 nan 8.210 nan 0.000 0.435 111 E N 2.966 123.239 120.200 0.121 0.000 2.292 111 E HA 0.671 5.020 4.350 -0.000 0.000 0.272 111 E C -1.448 175.178 176.600 0.044 0.000 0.881 111 E CA -0.969 55.455 56.400 0.041 0.000 0.754 111 E CB 2.652 32.387 29.700 0.058 0.000 1.201 111 E HN 0.709 nan 8.360 nan 0.000 0.425 112 R N 1.102 121.625 120.500 0.038 0.000 2.728 112 R HA 0.419 4.759 4.340 -0.000 0.000 0.274 112 R C -1.452 174.892 176.300 0.074 0.000 1.032 112 R CA -1.146 54.984 56.100 0.051 0.000 0.866 112 R CB 1.212 31.547 30.300 0.059 0.000 1.263 112 R HN 0.256 nan 8.270 nan 0.000 0.475 113 K N 1.307 121.751 120.400 0.074 0.000 2.172 113 K HA 0.405 4.724 4.320 -0.000 0.000 0.276 113 K C -1.614 175.090 176.600 0.173 0.000 1.013 113 K CA -0.518 55.822 56.287 0.088 0.000 0.913 113 K CB 0.895 33.419 32.500 0.039 0.000 1.055 113 K HN 0.548 nan 8.250 nan 0.000 0.461 114 F N 5.323 125.272 119.950 -0.002 0.000 2.617 114 F HA 0.265 4.793 4.527 0.001 0.000 0.325 114 F C -0.404 175.391 175.800 -0.009 0.000 1.179 114 F CA -0.494 57.506 58.000 0.000 0.000 0.965 114 F CB 0.875 39.882 39.000 0.012 0.000 1.232 114 F HN 0.727 nan 8.300 nan 0.000 0.461 115 M N 5.579 124.867 119.600 -0.520 0.000 2.427 115 M HA -0.212 4.268 4.480 -0.000 0.000 0.204 115 M C 1.060 177.254 176.300 -0.177 0.000 0.413 115 M CA 1.242 56.278 55.300 -0.440 0.000 0.507 115 M CB -1.737 30.521 32.600 -0.571 0.000 1.823 115 M HN 1.341 nan 8.290 nan 0.000 0.859 116 G N -0.525 108.212 108.800 -0.106 0.000 2.220 116 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.269 116 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.269 116 G C 0.045 174.934 174.900 -0.019 0.000 0.977 116 G CA 0.881 45.950 45.100 -0.052 0.000 0.634 116 G HN 0.541 nan 8.290 nan 0.000 0.539 117 M N 1.199 120.803 119.600 0.005 0.000 2.456 117 M HA 0.385 4.865 4.480 -0.000 0.000 0.324 117 M C -0.813 175.519 176.300 0.053 0.000 1.124 117 M CA -0.964 54.352 55.300 0.027 0.000 0.959 117 M CB 1.484 34.102 32.600 0.031 0.000 1.692 117 M HN -0.047 nan 8.290 nan 0.000 0.444 118 D N 1.868 122.285 120.400 0.028 0.000 2.443 118 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 118 D C -0.302 176.014 176.300 0.026 0.000 1.136 118 D CA 0.660 54.673 54.000 0.022 0.000 0.879 118 D CB 1.151 41.947 40.800 -0.006 0.000 1.195 118 D HN 0.450 nan 8.370 nan 0.000 0.443 119 T N -0.318 114.255 114.554 0.032 0.000 2.900 119 T HA 0.647 4.996 4.350 -0.000 0.000 0.295 119 T C -1.598 173.077 174.700 -0.041 0.000 1.044 119 T CA -0.612 61.516 62.100 0.047 0.000 0.995 119 T CB 1.306 70.251 68.868 0.130 0.000 1.072 119 T HN 0.387 nan 8.240 nan 0.000 0.473 120 A N 2.619 125.378 122.820 -0.103 0.000 2.381 120 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 120 A C -0.377 177.068 177.584 -0.231 0.000 1.049 120 A CA -0.571 51.243 52.037 -0.371 0.000 0.715 120 A CB 1.244 19.690 19.000 -0.924 0.000 1.222 120 A HN 1.123 nan 8.150 nan 0.000 0.428 121 S N 0.912 116.518 115.700 -0.157 0.000 2.651 121 S HA 0.857 5.327 4.470 -0.000 0.000 0.279 121 S C -1.025 173.566 174.600 -0.015 0.000 1.148 121 S CA -0.630 57.401 58.200 -0.282 0.000 0.837 121 S CB 1.126 63.736 63.200 -0.982 0.000 1.138 121 S HN 0.578 nan 8.310 nan 0.000 0.478 122 I N 1.152 121.630 120.570 -0.153 0.000 2.436 122 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 122 I C -1.407 174.514 176.117 -0.326 0.000 1.010 122 I CA -0.425 60.757 61.300 -0.197 0.000 1.098 122 I CB 1.620 39.488 38.000 -0.220 0.000 1.266 122 I HN 0.511 nan 8.210 nan 0.000 0.434 123 L N 6.763 127.773 121.223 -0.355 0.000 2.313 123 L HA 0.523 4.862 4.340 -0.000 0.000 0.283 123 L C -0.977 175.616 176.870 -0.462 0.000 1.013 123 L CA -0.084 54.519 54.840 -0.395 0.000 0.816 123 L CB 0.890 42.657 42.059 -0.488 0.000 1.236 123 L HN 0.278 nan 8.230 nan 0.000 0.419 124 F N 3.388 123.222 119.950 -0.192 0.000 2.388 124 F HA 0.523 5.049 4.527 -0.001 0.000 0.358 124 F C -0.195 175.554 175.800 -0.085 0.000 1.122 124 F CA -0.317 57.695 58.000 0.019 0.000 1.056 124 F CB 0.694 39.781 39.000 0.145 0.000 1.155 124 F HN 0.166 nan 8.300 nan 0.000 0.461 125 F N 2.547 122.646 119.950 0.249 0.000 2.458 125 F HA 0.383 4.908 4.527 -0.003 0.000 0.330 125 F C 0.630 176.541 175.800 0.185 0.000 1.082 125 F CA -0.943 57.171 58.000 0.190 0.000 0.995 125 F CB 1.166 40.256 39.000 0.151 0.000 1.170 125 F HN 0.475 nan 8.300 nan 0.000 0.478 126 N N 1.599 120.500 118.700 0.334 0.000 2.448 126 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 126 N C 0.510 176.160 175.510 0.234 0.000 1.239 126 N CA -0.727 52.455 53.050 0.220 0.000 0.982 126 N CB 1.109 39.682 38.487 0.143 0.000 1.199 126 N HN 0.725 nan 8.380 nan 0.000 0.576 127 K N -0.287 120.208 120.400 0.157 0.000 2.209 127 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 127 K C 0.744 177.415 176.600 0.117 0.000 1.048 127 K CA 1.504 57.877 56.287 0.142 0.000 0.940 127 K CB -0.155 32.396 32.500 0.086 0.000 0.729 127 K HN 0.520 nan 8.250 nan 0.000 0.451 128 E N 0.389 120.656 120.200 0.112 0.000 2.511 128 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 128 E C 0.836 177.495 176.600 0.099 0.000 1.066 128 E CA 0.672 57.126 56.400 0.091 0.000 0.871 128 E CB 0.202 29.954 29.700 0.086 0.000 0.863 128 E HN 0.620 nan 8.360 nan 0.000 0.520 129 G N 0.874 109.756 108.800 0.137 0.000 2.143 129 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 129 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 129 G C 0.346 175.450 174.900 0.341 0.000 0.981 129 G CA 0.448 45.621 45.100 0.121 0.000 0.665 129 G HN 0.430 nan 8.290 nan 0.000 0.528 130 S N -0.729 115.171 115.700 0.334 0.000 2.681 130 S HA 0.859 5.329 4.470 -0.000 0.000 0.299 130 S C 0.291 175.016 174.600 0.209 0.000 1.113 130 S CA 0.233 58.608 58.200 0.291 0.000 1.013 130 S CB 2.252 65.555 63.200 0.172 0.000 1.076 130 S HN 1.864 nan 8.310 nan 0.000 0.534 131 A N 2.237 125.046 122.820 -0.019 0.000 2.404 131 A HA 0.454 4.774 4.320 -0.000 0.000 0.273 131 A C 1.055 178.634 177.584 -0.007 0.000 1.144 131 A CA -0.681 51.225 52.037 -0.218 0.000 0.806 131 A CB -0.449 18.363 19.000 -0.314 0.000 1.080 131 A HN 0.965 nan 8.150 nan 0.000 0.509 132 M N 1.513 121.139 119.600 0.044 0.000 2.156 132 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 132 M C 0.217 176.581 176.300 0.107 0.000 1.067 132 M CA 1.502 56.860 55.300 0.097 0.000 1.131 132 M CB -0.143 32.531 32.600 0.124 0.000 1.368 132 M HN 0.591 nan 8.290 nan 0.000 0.416 133 L N -0.885 120.421 121.223 0.139 0.000 2.622 133 L HA 0.477 4.817 4.340 -0.000 0.000 0.258 133 L C -1.691 175.313 176.870 0.223 0.000 0.996 133 L CA -0.536 54.409 54.840 0.175 0.000 0.858 133 L CB 2.111 44.258 42.059 0.146 0.000 1.449 133 L HN -0.078 nan 8.230 nan 0.000 0.411 134 K N 3.643 124.155 120.400 0.187 0.000 2.469 134 K HA 0.724 5.044 4.320 -0.000 0.000 0.254 134 K C -1.646 175.011 176.600 0.095 0.000 0.939 134 K CA -0.824 55.511 56.287 0.079 0.000 0.812 134 K CB 2.520 35.013 32.500 -0.012 0.000 1.301 134 K HN 0.317 nan 8.250 nan 0.000 0.433 135 I N 2.642 123.187 120.570 -0.042 0.000 2.498 135 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 135 I C -0.927 175.076 176.117 -0.191 0.000 1.032 135 I CA -0.627 60.680 61.300 0.011 0.000 1.073 135 I CB 1.170 39.192 38.000 0.038 0.000 1.251 135 I HN 0.514 nan 8.210 nan 0.000 0.426 136 F N 4.991 124.983 119.950 0.069 0.000 2.469 136 F HA 0.457 4.983 4.527 -0.001 0.000 0.332 136 F C 0.274 176.099 175.800 0.042 0.000 1.103 136 F CA -0.946 57.075 58.000 0.035 0.000 0.979 136 F CB 1.583 40.581 39.000 -0.003 0.000 1.137 136 F HN 0.147 nan 8.300 nan 0.000 0.463 137 L N 2.262 123.582 121.223 0.162 0.000 2.483 137 L HA 0.276 4.616 4.340 -0.000 0.000 0.276 137 L C 0.897 177.812 176.870 0.075 0.000 1.213 137 L CA 0.342 55.232 54.840 0.084 0.000 0.843 137 L CB 0.123 42.125 42.059 -0.094 0.000 1.107 137 L HN 0.731 nan 8.230 nan 0.000 0.487 138 G N 3.189 112.021 108.800 0.052 0.000 2.527 138 G HA2 0.269 4.229 3.960 -0.000 0.000 0.248 138 G HA3 0.269 4.229 3.960 -0.000 0.000 0.248 138 G C 0.519 175.411 174.900 -0.013 0.000 1.231 138 G CA -0.582 44.532 45.100 0.024 0.000 0.838 138 G HN 0.479 nan 8.290 nan 0.000 0.570 139 R N 0.063 120.554 120.500 -0.015 0.000 2.225 139 R HA 0.428 4.768 4.340 -0.000 0.000 0.139 139 R C -0.638 175.642 176.300 -0.034 0.000 0.745 139 R CA -0.317 55.769 56.100 -0.023 0.000 1.634 139 R CB 0.045 30.336 30.300 -0.016 0.000 1.019 139 R HN 0.575 nan 8.270 nan 0.000 0.629 140 D N -1.562 118.822 120.400 -0.027 0.000 2.643 140 D HA 0.173 4.813 4.640 -0.000 0.000 0.283 140 D C -0.362 175.927 176.300 -0.019 0.000 1.242 140 D CA -0.471 53.501 54.000 -0.047 0.000 0.863 140 D CB 1.132 41.898 40.800 -0.057 0.000 1.382 140 D HN 0.148 nan 8.370 nan 0.000 0.444 141 D N -0.729 119.640 120.400 -0.051 0.000 2.371 141 D HA -0.046 4.593 4.640 -0.000 0.000 0.221 141 D C 0.638 177.077 176.300 0.231 0.000 0.986 141 D CA 0.854 54.878 54.000 0.040 0.000 0.899 141 D CB 0.172 40.977 40.800 0.009 0.000 0.902 141 D HN 0.413 nan 8.370 nan 0.000 0.530 142 H N -1.013 118.045 119.070 -0.020 0.000 2.755 142 H HA 0.230 4.786 4.556 -0.000 0.000 0.273 142 H C 0.878 176.194 175.328 -0.020 0.000 1.055 142 H CA 0.310 56.346 56.048 -0.019 0.000 1.191 142 H CB 0.934 30.684 29.762 -0.019 0.000 1.536 142 H HN -0.013 nan 8.280 nan 0.000 0.529 143 R N 1.299 121.850 120.500 0.085 0.000 3.701 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.350 143 R C -0.119 176.192 176.300 0.020 0.000 1.134 143 R CA 0.936 57.056 56.100 0.034 0.000 0.884 143 R CB -3.190 27.122 30.300 0.021 0.000 1.505 143 R HN 0.684 nan 8.270 nan 0.000 0.500 144 Q N 0.028 119.840 119.800 0.020 0.000 2.365 144 Q HA 0.822 5.162 4.340 -0.000 0.000 0.269 144 Q C -0.069 175.914 176.000 -0.027 0.000 1.061 144 Q CA -1.093 54.710 55.803 0.001 0.000 0.816 144 Q CB 1.963 30.709 28.738 0.014 0.000 1.325 144 Q HN 0.421 nan 8.270 nan 0.000 0.446 145 L N 2.452 123.648 121.223 -0.044 0.000 2.514 145 L HA 0.052 4.391 4.340 -0.000 0.000 0.280 145 L C 0.106 176.922 176.870 -0.089 0.000 1.223 145 L CA -0.118 54.676 54.840 -0.076 0.000 0.864 145 L CB -0.002 41.992 42.059 -0.110 0.000 1.118 145 L HN 0.564 nan 8.230 nan 0.000 0.494 146 L N 2.667 123.827 121.223 -0.105 0.000 2.361 146 L HA 0.033 4.373 4.340 -0.000 0.000 0.278 146 L C 1.539 178.321 176.870 -0.146 0.000 1.113 146 L CA 0.117 54.891 54.840 -0.111 0.000 0.849 146 L CB 1.274 43.272 42.059 -0.102 0.000 1.155 146 L HN 0.746 nan 8.230 nan 0.000 0.452 147 S N 1.967 117.595 115.700 -0.119 0.000 2.374 147 S HA -0.193 4.276 4.470 -0.000 0.000 0.227 147 S C 1.615 176.124 174.600 -0.151 0.000 1.037 147 S CA 1.822 59.951 58.200 -0.118 0.000 1.024 147 S CB 0.105 63.259 63.200 -0.077 0.000 0.861 147 S HN 0.755 nan 8.310 nan 0.000 0.456 148 E N 1.054 121.163 120.200 -0.151 0.000 2.072 148 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 148 E C 2.377 178.787 176.600 -0.317 0.000 0.985 148 E CA 1.113 57.407 56.400 -0.177 0.000 0.801 148 E CB -0.257 29.365 29.700 -0.130 0.000 0.750 148 E HN 0.595 nan 8.360 nan 0.000 0.452 149 Q N 0.101 119.681 119.800 -0.368 0.000 2.084 149 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 149 Q C 2.298 177.910 176.000 -0.648 0.000 0.978 149 Q CA 1.481 56.909 55.803 -0.625 0.000 0.844 149 Q CB -0.120 28.377 28.738 -0.402 0.000 0.898 149 Q HN 0.189 nan 8.270 nan 0.000 0.426 150 V N 1.257 120.899 119.914 -0.454 0.000 2.287 150 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 150 V C 2.549 178.313 176.094 -0.550 0.000 1.053 150 V CA 2.117 64.101 62.300 -0.526 0.000 1.027 150 V CB -0.873 30.721 31.823 -0.382 0.000 0.646 150 V HN 0.486 nan 8.190 nan 0.000 0.447 151 S N 0.858 116.375 115.700 -0.304 0.000 2.387 151 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 151 S C 2.074 176.602 174.600 -0.119 0.000 1.026 151 S CA 1.239 59.368 58.200 -0.117 0.000 0.972 151 S CB -0.405 62.771 63.200 -0.040 0.000 0.814 151 S HN 0.556 nan 8.310 nan 0.000 0.477 152 A N 1.188 123.842 122.820 -0.277 0.000 1.898 152 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 152 A C 1.949 179.476 177.584 -0.094 0.000 1.181 152 A CA 1.299 53.210 52.037 -0.211 0.000 0.620 152 A CB -1.170 17.568 19.000 -0.436 0.000 0.819 152 A HN 0.597 nan 8.150 nan 0.000 0.442 153 F N 0.673 120.292 119.950 -0.553 0.000 2.091 153 F HA -0.281 4.246 4.527 -0.001 0.000 0.299 153 F C 2.257 178.041 175.800 -0.026 0.000 1.103 153 F CA 2.460 60.322 58.000 -0.231 0.000 1.228 153 F CB -0.585 38.158 39.000 -0.429 0.000 0.984 153 F HN 0.461 nan 8.300 nan 0.000 0.477 154 H N -1.540 117.653 119.070 0.203 0.000 2.389 154 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 154 H C 2.155 177.499 175.328 0.026 0.000 1.081 154 H CA 1.418 57.537 56.048 0.119 0.000 1.345 154 H CB -0.324 29.494 29.762 0.093 0.000 1.393 154 H HN 0.232 nan 8.280 nan 0.000 0.520 155 T N 1.233 115.877 114.554 0.150 0.000 2.746 155 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 155 T C 1.992 176.729 174.700 0.063 0.000 1.039 155 T CA 1.041 63.196 62.100 0.091 0.000 1.142 155 T CB -0.288 68.627 68.868 0.079 0.000 0.866 155 T HN 0.099 nan 8.240 nan 0.000 0.444 156 L N 1.496 122.759 121.223 0.067 0.000 2.046 156 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 156 L C 2.605 179.438 176.870 -0.063 0.000 1.077 156 L CA 1.869 56.720 54.840 0.019 0.000 0.747 156 L CB -1.170 40.917 42.059 0.046 0.000 0.896 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 A N -0.427 122.323 122.820 -0.117 0.000 1.883 157 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 157 A C 2.465 180.026 177.584 -0.039 0.000 1.186 157 A CA 2.075 54.041 52.037 -0.118 0.000 0.624 157 A CB -1.260 17.681 19.000 -0.099 0.000 0.822 157 A HN 0.582 nan 8.150 nan 0.000 0.444 158 A N 0.339 123.158 122.820 -0.001 0.000 1.877 158 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 158 A C 2.515 180.097 177.584 -0.004 0.000 1.186 158 A CA 2.565 54.603 52.037 0.002 0.000 0.620 158 A CB -1.093 17.916 19.000 0.015 0.000 0.822 158 A HN 0.992 nan 8.150 nan 0.000 0.443 159 S N 0.022 115.722 115.700 -0.001 0.000 2.402 159 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 159 S C 1.848 176.441 174.600 -0.012 0.000 1.021 159 S CA 1.342 59.541 58.200 -0.002 0.000 0.974 159 S CB -0.672 62.532 63.200 0.007 0.000 0.800 159 S HN 0.442 nan 8.310 nan 0.000 0.484 160 L N 1.104 122.312 121.223 -0.026 0.000 2.005 160 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 160 L C 1.915 178.770 176.870 -0.024 0.000 1.072 160 L CA 1.559 56.380 54.840 -0.033 0.000 0.744 160 L CB -0.834 41.189 42.059 -0.059 0.000 0.895 160 L HN 0.513 nan 8.230 nan 0.000 0.433 161 K N 0.000 120.385 120.400 -0.024 0.000 2.780 161 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 161 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 161 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543