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 1dna_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCNVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.655 176.600 0.091 0.000 0.988 2 K CA 0.000 56.344 56.287 0.095 0.000 0.838 2 K CB 0.000 32.539 32.500 0.066 0.000 1.064 3 Q N 0.232 120.093 119.800 0.102 0.000 2.096 3 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 3 Q C 1.673 177.745 176.000 0.119 0.000 0.982 3 Q CA 2.308 58.147 55.803 0.061 0.000 0.850 3 Q CB -0.355 28.328 28.738 -0.092 0.000 0.901 3 Q HN 0.403 nan 8.270 nan 0.000 0.422 4 Y N 0.715 121.062 120.300 0.078 0.000 2.114 4 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 4 Y C 1.672 177.559 175.900 -0.022 0.000 1.143 4 Y CA 1.417 59.527 58.100 0.016 0.000 1.135 4 Y CB -0.182 38.280 38.460 0.004 0.000 0.980 4 Y HN 0.029 nan 8.280 nan 0.000 0.499 5 L N -0.046 121.165 121.223 -0.021 0.000 2.083 5 L HA -0.217 4.124 4.340 0.002 0.000 0.209 5 L C 2.282 179.073 176.870 -0.131 0.000 1.083 5 L CA 1.786 56.563 54.840 -0.105 0.000 0.752 5 L CB -0.590 41.479 42.059 0.016 0.000 0.899 5 L HN 0.297 nan 8.230 nan 0.000 0.433 6 E N -0.032 120.126 120.200 -0.070 0.000 2.150 6 E HA -0.242 4.109 4.350 0.002 0.000 0.193 6 E C 2.068 178.601 176.600 -0.111 0.000 0.985 6 E CA 0.909 57.276 56.400 -0.056 0.000 0.814 6 E CB -0.102 29.595 29.700 -0.005 0.000 0.752 6 E HN 0.262 nan 8.360 nan 0.000 0.466 7 L N 0.667 121.780 121.223 -0.184 0.000 2.027 7 L HA -0.153 4.188 4.340 0.002 0.000 0.206 7 L C 2.097 178.781 176.870 -0.310 0.000 1.074 7 L CA 1.728 56.374 54.840 -0.322 0.000 0.745 7 L CB -0.327 41.505 42.059 -0.379 0.000 0.898 7 L HN 0.126 nan 8.230 nan 0.000 0.433 8 M N -1.155 118.235 119.600 -0.351 0.000 2.080 8 M HA -0.251 4.230 4.480 0.002 0.000 0.260 8 M C 2.348 178.537 176.300 -0.185 0.000 1.068 8 M CA 1.973 57.100 55.300 -0.287 0.000 1.109 8 M CB -0.587 31.819 32.600 -0.322 0.000 1.342 8 M HN 0.350 nan 8.290 nan 0.000 0.405 9 Q N 0.858 120.568 119.800 -0.150 0.000 2.170 9 Q HA -0.145 4.196 4.340 0.002 0.000 0.203 9 Q C 1.827 177.785 176.000 -0.069 0.000 0.976 9 Q CA 1.717 57.467 55.803 -0.088 0.000 0.858 9 Q CB -0.207 28.497 28.738 -0.056 0.000 0.907 9 Q HN 0.387 nan 8.270 nan 0.000 0.433 10 K N -1.010 119.335 120.400 -0.092 0.000 2.057 10 K HA -0.077 4.244 4.320 0.002 0.000 0.206 10 K C 1.798 178.360 176.600 -0.064 0.000 1.050 10 K CA 1.280 57.526 56.287 -0.069 0.000 0.935 10 K CB 0.031 32.477 32.500 -0.090 0.000 0.715 10 K HN 0.133 nan 8.250 nan 0.000 0.439 11 V N 1.944 121.799 119.914 -0.097 0.000 2.343 11 V HA -0.264 3.857 4.120 0.002 0.000 0.247 11 V C 2.332 178.405 176.094 -0.034 0.000 1.051 11 V CA 1.602 63.864 62.300 -0.064 0.000 1.036 11 V CB -0.386 31.389 31.823 -0.080 0.000 0.654 11 V HN 0.316 nan 8.190 nan 0.000 0.451 12 L N -0.261 120.936 121.223 -0.043 0.000 2.056 12 L HA -0.154 4.187 4.340 0.002 0.000 0.207 12 L C 2.291 179.168 176.870 0.011 0.000 1.078 12 L CA 1.503 56.337 54.840 -0.010 0.000 0.749 12 L CB -0.634 41.414 42.059 -0.017 0.000 0.901 12 L HN 0.330 nan 8.230 nan 0.000 0.433 13 D N -0.181 120.220 120.400 0.002 0.000 2.194 13 D HA -0.110 4.531 4.640 0.002 0.000 0.204 13 D C 1.381 177.687 176.300 0.011 0.000 0.964 13 D CA 1.094 55.101 54.000 0.011 0.000 0.846 13 D CB 0.150 40.954 40.800 0.007 0.000 0.962 13 D HN 0.387 nan 8.370 nan 0.000 0.490 14 E N -0.351 119.853 120.200 0.007 0.000 2.660 14 E HA 0.276 4.627 4.350 0.002 0.000 0.216 14 E C 0.596 177.208 176.600 0.019 0.000 0.986 14 E CA -0.310 56.099 56.400 0.015 0.000 1.037 14 E CB 1.380 31.091 29.700 0.020 0.000 1.041 14 E HN -0.000 nan 8.360 nan 0.000 0.480 15 G N 0.668 109.477 108.800 0.013 0.000 2.476 15 G HA2 0.292 4.253 3.960 0.002 0.000 0.269 15 G HA3 0.292 4.253 3.960 0.002 0.000 0.269 15 G C -0.143 174.766 174.900 0.016 0.000 1.195 15 G CA -0.072 45.038 45.100 0.017 0.000 0.843 15 G HN -0.092 nan 8.290 nan 0.000 0.545 16 T N 1.788 116.351 114.554 0.015 0.000 2.859 16 T HA 0.307 4.658 4.350 0.002 0.000 0.281 16 T C 0.172 174.870 174.700 -0.004 0.000 1.005 16 T CA -0.381 61.723 62.100 0.006 0.000 1.025 16 T CB 1.505 70.376 68.868 0.004 0.000 0.977 16 T HN 0.489 nan 8.240 nan 0.000 0.458 17 Q N 2.148 121.944 119.800 -0.006 0.000 2.311 17 Q HA 0.309 4.650 4.340 0.002 0.000 0.272 17 Q C -0.315 175.671 176.000 -0.024 0.000 1.012 17 Q CA 0.380 56.175 55.803 -0.013 0.000 0.891 17 Q CB 0.876 29.610 28.738 -0.006 0.000 1.201 17 Q HN 0.428 nan 8.270 nan 0.000 0.391 18 K N 2.313 122.689 120.400 -0.040 0.000 2.525 18 K HA 0.272 4.593 4.320 0.002 0.000 0.254 18 K C -1.272 175.293 176.600 -0.058 0.000 0.934 18 K CA -0.500 55.757 56.287 -0.050 0.000 0.802 18 K CB 1.504 33.964 32.500 -0.066 0.000 1.295 18 K HN 0.535 nan 8.250 nan 0.000 0.433 19 N N 1.710 120.386 118.700 -0.040 0.000 2.483 19 N HA 0.162 4.903 4.740 0.002 0.000 0.269 19 N C -1.188 174.299 175.510 -0.038 0.000 1.209 19 N CA -0.066 52.968 53.050 -0.025 0.000 0.969 19 N CB 0.708 39.191 38.487 -0.008 0.000 1.173 19 N HN 0.586 nan 8.380 nan 0.000 0.475 20 D N -0.936 119.456 120.400 -0.013 0.000 2.610 20 D HA 0.159 4.800 4.640 0.002 0.000 0.271 20 D C 0.423 176.750 176.300 0.045 0.000 1.174 20 D CA -0.706 53.289 54.000 -0.008 0.000 0.949 20 D CB 1.074 41.843 40.800 -0.052 0.000 1.430 20 D HN 0.399 nan 8.370 nan 0.000 0.467 21 R N -0.340 120.198 120.500 0.062 0.000 2.112 21 R HA -0.208 4.133 4.340 0.002 0.000 0.242 21 R C 1.816 178.178 176.300 0.103 0.000 1.137 21 R CA 2.953 59.105 56.100 0.087 0.000 0.944 21 R CB -0.925 29.442 30.300 0.111 0.000 0.857 21 R HN 0.698 nan 8.270 nan 0.000 0.435 22 T N -2.865 111.772 114.554 0.139 0.000 3.098 22 T HA 0.058 4.409 4.350 0.002 0.000 0.266 22 T C 1.309 176.067 174.700 0.095 0.000 1.145 22 T CA 0.873 63.051 62.100 0.131 0.000 1.092 22 T CB -0.200 68.763 68.868 0.159 0.000 0.908 22 T HN 0.574 nan 8.240 nan 0.000 0.526 23 G N 0.364 109.217 108.800 0.088 0.000 2.179 23 G HA2 -0.297 3.664 3.960 0.002 0.000 0.257 23 G HA3 -0.297 3.664 3.960 0.002 0.000 0.257 23 G C 0.673 175.615 174.900 0.069 0.000 1.010 23 G CA 0.667 45.806 45.100 0.063 0.000 0.736 23 G HN 0.589 nan 8.290 nan 0.000 0.513 24 T N -0.572 114.048 114.554 0.111 0.000 2.983 24 T HA 0.479 4.830 4.350 0.002 0.000 0.250 24 T C 1.488 176.256 174.700 0.114 0.000 1.037 24 T CA 1.411 63.587 62.100 0.127 0.000 1.142 24 T CB 0.300 69.290 68.868 0.203 0.000 0.876 24 T HN 2.156 nan 8.240 nan 0.000 0.455 25 G N 1.701 110.559 108.800 0.097 0.000 2.911 25 G HA2 0.225 4.186 3.960 0.002 0.000 0.686 25 G HA3 0.225 4.186 3.960 0.002 0.000 0.686 25 G C -0.332 174.555 174.900 -0.021 0.000 1.136 25 G CA -0.595 44.520 45.100 0.025 0.000 0.764 25 G HN 0.758 nan 8.290 nan 0.000 0.626 26 T N -0.642 113.849 114.554 -0.105 0.000 2.864 26 T HA 0.780 5.131 4.350 0.002 0.000 0.299 26 T C -0.366 174.282 174.700 -0.087 0.000 1.166 26 T CA -1.004 60.992 62.100 -0.173 0.000 1.007 26 T CB 2.239 70.867 68.868 -0.400 0.000 1.219 26 T HN 1.059 nan 8.240 nan 0.000 0.506 27 L N 1.769 122.961 121.223 -0.052 0.000 2.295 27 L HA 0.721 5.062 4.340 0.002 0.000 0.285 27 L C -0.208 176.669 176.870 0.011 0.000 1.035 27 L CA -0.514 54.318 54.840 -0.013 0.000 0.806 27 L CB 1.654 43.713 42.059 0.001 0.000 1.214 27 L HN 0.927 nan 8.230 nan 0.000 0.426 28 S N 4.449 120.161 115.700 0.021 0.000 2.546 28 S HA 0.730 5.201 4.470 0.002 0.000 0.274 28 S C -0.828 173.816 174.600 0.073 0.000 1.121 28 S CA -0.643 57.595 58.200 0.063 0.000 0.887 28 S CB 1.585 64.815 63.200 0.051 0.000 1.094 28 S HN 0.508 nan 8.310 nan 0.000 0.474 29 I N 0.472 121.105 120.570 0.104 0.000 3.002 29 I HA 0.815 4.986 4.170 0.002 0.000 0.310 29 I C -1.627 174.619 176.117 0.215 0.000 1.087 29 I CA -1.077 60.296 61.300 0.121 0.000 1.017 29 I CB 2.001 40.043 38.000 0.069 0.000 1.226 29 I HN 0.592 nan 8.210 nan 0.000 0.443 30 F N 3.014 122.985 119.950 0.033 0.000 2.499 30 F HA 0.767 5.295 4.527 0.001 0.000 0.333 30 F C 0.141 175.960 175.800 0.031 0.000 1.138 30 F CA -0.109 57.909 58.000 0.030 0.000 0.945 30 F CB 1.394 40.406 39.000 0.020 0.000 1.181 30 F HN 0.987 nan 8.300 nan 0.000 0.435 31 G N 4.100 112.622 108.800 -0.464 0.000 3.436 31 G HA2 0.173 4.133 3.960 0.002 0.000 0.685 31 G HA3 0.173 4.133 3.960 0.002 0.000 0.685 31 G C -1.781 173.067 174.900 -0.088 0.000 1.039 31 G CA -0.348 44.515 45.100 -0.395 0.000 0.879 31 G HN 1.343 nan 8.290 nan 0.000 0.478 32 H N 0.622 119.561 119.070 -0.219 0.000 3.064 32 H HA 0.777 5.334 4.556 0.002 0.000 0.352 32 H C -0.836 174.419 175.328 -0.122 0.000 1.260 32 H CA -0.261 55.733 56.048 -0.091 0.000 1.160 32 H CB 2.050 31.843 29.762 0.051 0.000 1.879 32 H HN 0.791 nan 8.280 nan 0.000 0.544 33 Q N 4.083 123.514 119.800 -0.614 0.000 2.320 33 Q HA 0.529 4.870 4.340 0.002 0.000 0.272 33 Q C -1.744 174.027 176.000 -0.381 0.000 1.023 33 Q CA -0.904 54.688 55.803 -0.352 0.000 0.855 33 Q CB 1.812 30.372 28.738 -0.295 0.000 1.367 33 Q HN 0.725 nan 8.270 nan 0.000 0.406 34 M N 1.307 120.821 119.600 -0.144 0.000 2.531 34 M HA 0.668 5.149 4.480 0.002 0.000 0.286 34 M C -1.438 174.655 176.300 -0.344 0.000 1.232 34 M CA -1.041 54.118 55.300 -0.234 0.000 0.877 34 M CB 2.785 35.287 32.600 -0.163 0.000 1.726 34 M HN 0.529 nan 8.290 nan 0.000 0.463 35 R N 1.397 121.615 120.500 -0.470 0.000 2.599 35 R HA 0.754 5.095 4.340 0.002 0.000 0.295 35 R C -2.233 173.762 176.300 -0.509 0.000 0.963 35 R CA -0.426 55.447 56.100 -0.378 0.000 0.883 35 R CB 1.715 31.896 30.300 -0.198 0.000 1.171 35 R HN 0.774 nan 8.270 nan 0.000 0.450 36 F N 2.728 122.709 119.950 0.052 0.000 2.460 36 F HA 0.288 4.816 4.527 0.002 0.000 0.341 36 F C 0.357 176.213 175.800 0.093 0.000 1.130 36 F CA -0.997 57.056 58.000 0.088 0.000 0.962 36 F CB 1.503 40.591 39.000 0.147 0.000 1.171 36 F HN 0.370 nan 8.300 nan 0.000 0.436 37 N N 4.458 123.282 118.700 0.208 0.000 2.415 37 N HA 0.119 4.860 4.740 0.002 0.000 0.250 37 N C 0.810 176.425 175.510 0.175 0.000 1.127 37 N CA 0.149 53.292 53.050 0.156 0.000 0.945 37 N CB 0.641 39.187 38.487 0.099 0.000 1.196 37 N HN 0.768 nan 8.380 nan 0.000 0.499 38 L N 2.110 123.442 121.223 0.183 0.000 2.447 38 L HA -0.152 4.189 4.340 0.002 0.000 0.225 38 L C 1.999 178.967 176.870 0.164 0.000 1.148 38 L CA 0.760 55.709 54.840 0.182 0.000 0.808 38 L CB -0.155 42.008 42.059 0.172 0.000 0.928 38 L HN 0.546 nan 8.230 nan 0.000 0.448 39 Q N -0.231 119.642 119.800 0.121 0.000 2.230 39 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 39 Q C 1.320 177.383 176.000 0.105 0.000 0.963 39 Q CA 0.984 56.849 55.803 0.102 0.000 0.866 39 Q CB -0.036 28.748 28.738 0.076 0.000 0.931 39 Q HN 0.554 nan 8.270 nan 0.000 0.452 40 D N 0.101 120.566 120.400 0.109 0.000 2.269 40 D HA 0.063 4.704 4.640 0.002 0.000 0.208 40 D C 0.929 177.291 176.300 0.104 0.000 0.963 40 D CA 1.046 55.105 54.000 0.098 0.000 0.864 40 D CB 0.370 41.229 40.800 0.099 0.000 0.936 40 D HN 0.284 nan 8.370 nan 0.000 0.505 41 G N -0.529 108.347 108.800 0.127 0.000 2.361 41 G HA2 0.086 4.047 3.960 0.002 0.000 0.305 41 G HA3 0.086 4.047 3.960 0.002 0.000 0.305 41 G C -1.670 173.319 174.900 0.148 0.000 1.367 41 G CA -1.140 44.039 45.100 0.132 0.000 0.951 41 G HN -0.007 nan 8.290 nan 0.000 0.615 42 F N 3.195 123.122 119.950 -0.038 0.000 2.472 42 F HA 0.510 5.038 4.527 0.001 0.000 0.364 42 F C -1.221 174.489 175.800 -0.150 0.000 1.090 42 F CA -2.186 55.739 58.000 -0.124 0.000 1.188 42 F CB 1.297 40.158 39.000 -0.232 0.000 1.105 42 F HN 0.164 nan 8.300 nan 0.000 0.536 43 P HA 0.029 nan 4.420 nan 0.000 0.244 43 P C -0.913 175.997 177.300 -0.651 0.000 1.723 43 P CA 0.113 62.867 63.100 -0.577 0.000 1.110 43 P CB 0.152 31.407 31.700 -0.742 0.000 1.972 44 L N 3.826 124.805 121.223 -0.407 0.000 2.305 44 L HA 0.265 4.606 4.340 0.002 0.000 0.284 44 L C -0.162 176.583 176.870 -0.207 0.000 1.013 44 L CA -0.872 53.754 54.840 -0.357 0.000 0.819 44 L CB 1.928 43.771 42.059 -0.359 0.000 1.227 44 L HN -0.129 nan 8.230 nan 0.000 0.417 45 V N 4.389 124.157 119.914 -0.244 0.000 2.584 45 V HA -0.008 4.113 4.120 0.002 0.000 0.303 45 V C 1.493 177.616 176.094 0.049 0.000 1.035 45 V CA 1.283 63.479 62.300 -0.174 0.000 1.172 45 V CB 0.532 32.127 31.823 -0.379 0.000 0.896 45 V HN 1.011 nan 8.190 nan 0.000 0.486 46 T N -0.659 113.957 114.554 0.104 0.000 3.001 46 T HA -0.052 4.299 4.350 0.002 0.000 0.251 46 T C 1.452 176.268 174.700 0.194 0.000 1.040 46 T CA 0.481 62.686 62.100 0.176 0.000 0.985 46 T CB -0.083 68.891 68.868 0.177 0.000 1.011 46 T HN 0.758 nan 8.240 nan 0.000 0.509 47 T N 0.432 115.054 114.554 0.113 0.000 3.163 47 T HA 0.165 4.516 4.350 0.002 0.000 0.260 47 T C 0.383 175.090 174.700 0.012 0.000 1.156 47 T CA 0.040 62.148 62.100 0.013 0.000 1.072 47 T CB -0.684 68.168 68.868 -0.028 0.000 0.937 47 T HN 0.837 nan 8.240 nan 0.000 0.528 48 K N -0.255 120.172 120.400 0.045 0.000 2.598 48 K HA 0.374 4.695 4.320 0.002 0.000 0.271 48 K C -1.270 175.333 176.600 0.004 0.000 0.947 48 K CA -1.122 55.180 56.287 0.024 0.000 0.854 48 K CB 1.418 33.902 32.500 -0.027 0.000 1.401 48 K HN -0.004 nan 8.250 nan 0.000 0.415 49 R N 2.482 122.971 120.500 -0.018 0.000 2.401 49 R HA 0.266 4.607 4.340 0.002 0.000 0.299 49 R C -1.076 175.185 176.300 -0.065 0.000 1.064 49 R CA -0.193 55.862 56.100 -0.075 0.000 1.000 49 R CB 0.289 30.505 30.300 -0.139 0.000 0.973 49 R HN 0.696 nan 8.270 nan 0.000 0.438 50 C N 3.020 122.310 119.300 -0.017 0.000 2.470 50 C HA 0.404 4.865 4.460 0.002 0.000 0.341 50 C C -0.633 174.242 174.990 -0.191 0.000 1.190 50 C CA -0.687 58.298 59.018 -0.054 0.000 1.904 50 C CB 1.121 28.810 27.740 -0.085 0.000 2.354 50 C HN 0.838 nan 8.230 nan 0.000 0.509 51 H N 1.924 120.997 119.070 0.005 0.000 2.685 51 H HA 0.255 4.812 4.556 0.002 0.000 0.307 51 H C 0.917 176.174 175.328 -0.120 0.000 1.017 51 H CA -0.619 55.429 56.048 0.000 0.000 1.237 51 H CB 0.696 30.494 29.762 0.060 0.000 1.409 51 H HN 0.408 nan 8.280 nan 0.000 0.488 52 L N 2.054 123.260 121.223 -0.028 0.000 2.081 52 L HA -0.237 4.104 4.340 0.002 0.000 0.212 52 L C 2.665 179.557 176.870 0.037 0.000 1.080 52 L CA 1.551 56.332 54.840 -0.098 0.000 0.754 52 L CB -0.735 41.254 42.059 -0.116 0.000 0.893 52 L HN 0.715 nan 8.230 nan 0.000 0.433 53 R N 0.061 120.678 120.500 0.194 0.000 2.159 53 R HA -0.247 4.094 4.340 0.002 0.000 0.249 53 R C 2.191 178.587 176.300 0.160 0.000 1.136 53 R CA 2.543 58.780 56.100 0.229 0.000 0.951 53 R CB -0.147 30.226 30.300 0.122 0.000 0.876 53 R HN 0.321 nan 8.270 nan 0.000 0.440 54 S N 0.286 116.044 115.700 0.096 0.000 2.395 54 S HA 0.014 4.485 4.470 0.002 0.000 0.225 54 S C 1.958 176.589 174.600 0.052 0.000 1.027 54 S CA 1.067 59.342 58.200 0.124 0.000 0.965 54 S CB -0.078 63.281 63.200 0.265 0.000 0.812 54 S HN 0.320 nan 8.310 nan 0.000 0.482 55 I N 1.514 121.973 120.570 -0.185 0.000 2.179 55 I HA -0.176 3.994 4.170 0.002 0.000 0.242 55 I C 2.050 178.077 176.117 -0.150 0.000 1.088 55 I CA 1.275 62.411 61.300 -0.273 0.000 1.357 55 I CB -0.419 37.298 38.000 -0.472 0.000 1.051 55 I HN 0.241 nan 8.210 nan 0.000 0.409 56 I N -0.076 120.417 120.570 -0.129 0.000 2.179 56 I HA -0.309 3.862 4.170 0.002 0.000 0.242 56 I C 2.636 178.728 176.117 -0.041 0.000 1.088 56 I CA 1.355 62.562 61.300 -0.154 0.000 1.357 56 I CB -0.759 37.169 38.000 -0.121 0.000 1.051 56 I HN 0.305 nan 8.210 nan 0.000 0.409 57 H N 0.429 119.582 119.070 0.137 0.000 2.421 57 H HA -0.173 4.384 4.556 0.002 0.000 0.298 57 H C 2.100 177.555 175.328 0.213 0.000 1.087 57 H CA 1.484 57.656 56.048 0.207 0.000 1.330 57 H CB -0.074 29.715 29.762 0.045 0.000 1.388 57 H HN 0.478 nan 8.280 nan 0.000 0.526 58 E N 0.373 120.657 120.200 0.140 0.000 2.047 58 E HA -0.131 4.220 4.350 0.002 0.000 0.191 58 E C 2.216 178.641 176.600 -0.292 0.000 0.987 58 E CA 0.432 56.811 56.400 -0.034 0.000 0.799 58 E CB 0.029 29.680 29.700 -0.081 0.000 0.752 58 E HN 0.160 nan 8.360 nan 0.000 0.449 59 L N 1.157 122.265 121.223 -0.192 0.000 2.017 59 L HA -0.171 4.170 4.340 0.002 0.000 0.208 59 L C 2.237 179.169 176.870 0.103 0.000 1.073 59 L CA 1.559 56.357 54.840 -0.069 0.000 0.745 59 L CB -0.477 41.545 42.059 -0.062 0.000 0.894 59 L HN 0.231 nan 8.230 nan 0.000 0.432 60 L N -2.232 119.070 121.223 0.131 0.000 2.083 60 L HA -0.250 4.091 4.340 0.002 0.000 0.209 60 L C 2.395 179.348 176.870 0.139 0.000 1.083 60 L CA 1.568 56.522 54.840 0.191 0.000 0.752 60 L CB -0.873 41.340 42.059 0.257 0.000 0.899 60 L HN 0.510 nan 8.230 nan 0.000 0.433 61 W N 0.739 121.964 121.300 -0.126 0.000 2.355 61 W HA -0.228 4.433 4.660 0.000 0.000 0.309 61 W C 2.321 178.835 176.519 -0.007 0.000 1.206 61 W CA 1.236 58.446 57.345 -0.225 0.000 1.284 61 W CB -0.384 29.016 29.460 -0.100 0.000 1.145 61 W HN -0.019 nan 8.180 nan 0.000 0.502 62 F N 0.561 120.478 119.950 -0.055 0.000 2.095 62 F HA -0.203 4.325 4.527 0.001 0.000 0.298 62 F C 2.324 178.072 175.800 -0.086 0.000 1.104 62 F CA 1.466 59.267 58.000 -0.332 0.000 1.232 62 F CB -1.549 37.194 39.000 -0.427 0.000 0.987 62 F HN -0.144 nan 8.300 nan 0.000 0.475 63 L N -0.628 120.822 121.223 0.379 0.000 2.265 63 L HA -0.217 4.124 4.340 0.002 0.000 0.215 63 L C 2.096 179.166 176.870 0.333 0.000 1.117 63 L CA 1.054 56.182 54.840 0.481 0.000 0.782 63 L CB -0.709 41.642 42.059 0.487 0.000 0.914 63 L HN 0.241 nan 8.230 nan 0.000 0.441 64 Q N -0.176 119.700 119.800 0.126 0.000 2.432 64 Q HA 0.052 4.393 4.340 0.002 0.000 0.205 64 Q C 1.437 177.392 176.000 -0.076 0.000 0.945 64 Q CA 0.591 56.396 55.803 0.003 0.000 0.924 64 Q CB 0.254 28.951 28.738 -0.068 0.000 1.016 64 Q HN 0.580 nan 8.270 nan 0.000 0.503 65 G N 1.886 110.634 108.800 -0.087 0.000 2.147 65 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 65 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 65 G C -0.476 174.283 174.900 -0.235 0.000 1.005 65 G CA 0.249 45.272 45.100 -0.128 0.000 0.713 65 G HN 0.318 nan 8.290 nan 0.000 0.515 66 D N -0.013 120.161 120.400 -0.377 0.000 2.255 66 D HA 0.623 5.263 4.640 0.002 0.000 0.249 66 D C 1.561 177.418 176.300 -0.738 0.000 1.078 66 D CA 0.547 54.288 54.000 -0.432 0.000 0.896 66 D CB 1.047 41.641 40.800 -0.344 0.000 1.194 66 D HN 0.302 nan 8.370 nan 0.000 0.429 67 T N -0.323 114.026 114.554 -0.342 0.000 3.144 67 T HA 0.171 4.522 4.350 0.002 0.000 0.290 67 T C 0.421 175.210 174.700 0.147 0.000 0.966 67 T CA -0.662 61.282 62.100 -0.262 0.000 0.907 67 T CB -0.130 68.601 68.868 -0.228 0.000 1.152 67 T HN 0.282 nan 8.240 nan 0.000 0.532 68 N N 1.907 120.778 118.700 0.287 0.000 2.430 68 N HA 0.299 5.040 4.740 0.002 0.000 0.292 68 N C 1.060 176.807 175.510 0.395 0.000 1.051 68 N CA -0.559 52.653 53.050 0.271 0.000 0.917 68 N CB 1.818 40.399 38.487 0.156 0.000 1.164 68 N HN 0.413 nan 8.380 nan 0.000 0.484 69 I N 0.829 121.470 120.570 0.119 0.000 3.444 69 I HA 0.079 4.250 4.170 0.002 0.000 0.287 69 I C 1.695 177.659 176.117 -0.256 0.000 1.302 69 I CA 0.195 61.386 61.300 -0.181 0.000 1.368 69 I CB -0.189 37.614 38.000 -0.328 0.000 1.048 69 I HN 0.382 nan 8.210 nan 0.000 0.487 70 A N 2.029 124.817 122.820 -0.053 0.000 1.884 70 A HA -0.314 4.007 4.320 0.002 0.000 0.219 70 A C 2.302 179.914 177.584 0.046 0.000 1.197 70 A CA 2.275 54.318 52.037 0.010 0.000 0.637 70 A CB -1.277 17.774 19.000 0.085 0.000 0.827 70 A HN 0.695 nan 8.150 nan 0.000 0.450 71 Y N 0.589 120.884 120.300 -0.010 0.000 2.097 71 Y HA -0.222 4.328 4.550 0.001 0.000 0.282 71 Y C 2.012 177.824 175.900 -0.147 0.000 1.152 71 Y CA 2.069 60.159 58.100 -0.016 0.000 1.136 71 Y CB -0.450 38.083 38.460 0.122 0.000 0.975 71 Y HN 0.228 nan 8.280 nan 0.000 0.498 72 L N -0.724 120.327 121.223 -0.286 0.000 2.079 72 L HA -0.308 4.033 4.340 0.002 0.000 0.210 72 L C 2.489 179.212 176.870 -0.245 0.000 1.081 72 L CA 1.904 56.503 54.840 -0.402 0.000 0.752 72 L CB -0.871 40.911 42.059 -0.461 0.000 0.896 72 L HN 0.414 nan 8.230 nan 0.000 0.433 73 H N -0.324 118.600 119.070 -0.244 0.000 2.357 73 H HA -0.150 4.407 4.556 0.001 0.000 0.301 73 H C 2.209 177.402 175.328 -0.225 0.000 1.082 73 H CA 1.095 57.032 56.048 -0.185 0.000 1.342 73 H CB 0.228 29.928 29.762 -0.102 0.000 1.389 73 H HN 0.407 nan 8.280 nan 0.000 0.511 74 E N 0.615 120.745 120.200 -0.117 0.000 2.160 74 E HA -0.171 4.180 4.350 0.002 0.000 0.195 74 E C 0.967 177.384 176.600 -0.304 0.000 0.991 74 E CA 1.174 57.464 56.400 -0.183 0.000 0.810 74 E CB -0.085 29.511 29.700 -0.173 0.000 0.742 74 E HN 0.519 nan 8.360 nan 0.000 0.466 75 N N 0.686 119.090 118.700 -0.492 0.000 2.276 75 N HA 0.062 4.803 4.740 0.002 0.000 0.212 75 N C -0.833 174.403 175.510 -0.457 0.000 1.127 75 N CA -0.100 52.566 53.050 -0.639 0.000 0.834 75 N CB 0.403 38.127 38.487 -1.271 0.000 1.014 75 N HN 0.050 nan 8.380 nan 0.000 0.491 76 N N 0.074 118.599 118.700 -0.293 0.000 2.725 76 N HA -0.154 4.587 4.740 0.002 0.000 0.251 76 N C -1.301 174.112 175.510 -0.162 0.000 1.031 76 N CA 0.481 53.409 53.050 -0.203 0.000 0.720 76 N CB -1.109 37.267 38.487 -0.185 0.000 0.930 76 N HN 0.017 nan 8.380 nan 0.000 0.543 77 V N 0.983 120.814 119.914 -0.137 0.000 2.378 77 V HA 0.329 4.450 4.120 0.002 0.000 0.288 77 V C 1.254 177.360 176.094 0.020 0.000 1.016 77 V CA -0.115 62.145 62.300 -0.066 0.000 0.840 77 V CB 1.773 33.543 31.823 -0.088 0.000 0.994 77 V HN 0.421 nan 8.190 nan 0.000 0.431 78 T N 0.706 115.283 114.554 0.039 0.000 3.085 78 T HA 0.137 4.488 4.350 0.002 0.000 0.264 78 T C 1.579 176.334 174.700 0.092 0.000 1.019 78 T CA 0.349 62.504 62.100 0.092 0.000 0.910 78 T CB -0.276 68.618 68.868 0.043 0.000 1.059 78 T HN 0.600 nan 8.240 nan 0.000 0.542 79 I N -2.553 118.047 120.570 0.049 0.000 2.300 79 I HA -0.071 4.100 4.170 0.002 0.000 0.252 79 I C 1.609 177.723 176.117 -0.006 0.000 1.119 79 I CA 1.363 62.637 61.300 -0.042 0.000 1.384 79 I CB -0.598 37.309 38.000 -0.155 0.000 1.062 79 I HN 0.230 nan 8.210 nan 0.000 0.426 80 W N 1.311 122.720 121.300 0.183 0.000 3.220 80 W HA 0.157 4.818 4.660 0.001 0.000 0.328 80 W C 1.629 178.348 176.519 0.334 0.000 1.205 80 W CA -0.428 57.115 57.345 0.330 0.000 1.773 80 W CB 0.069 29.631 29.460 0.170 0.000 1.086 80 W HN 0.049 nan 8.180 nan 0.000 0.622 81 D N 1.026 121.641 120.400 0.358 0.000 2.116 81 D HA -0.228 4.413 4.640 0.002 0.000 0.193 81 D C 1.482 177.837 176.300 0.091 0.000 0.998 81 D CA 1.642 55.770 54.000 0.213 0.000 0.836 81 D CB -0.285 40.611 40.800 0.159 0.000 0.951 81 D HN 0.212 nan 8.370 nan 0.000 0.449 82 E N -0.763 119.356 120.200 -0.135 0.000 2.331 82 E HA -0.133 4.218 4.350 0.002 0.000 0.199 82 E C 1.418 177.654 176.600 -0.608 0.000 1.008 82 E CA 0.610 56.669 56.400 -0.569 0.000 0.843 82 E CB -0.123 28.885 29.700 -1.153 0.000 0.761 82 E HN 0.535 nan 8.360 nan 0.000 0.507 83 W N -0.122 121.295 121.300 0.196 0.000 2.975 83 W HA 0.478 5.139 4.660 0.002 0.000 0.316 83 W C 0.574 177.195 176.519 0.171 0.000 1.131 83 W CA -0.355 57.119 57.345 0.214 0.000 1.624 83 W CB 0.079 29.748 29.460 0.348 0.000 1.038 83 W HN -0.079 nan 8.180 nan 0.000 0.571 84 A N 2.255 125.267 122.820 0.320 0.000 2.351 84 A HA 0.248 4.569 4.320 0.002 0.000 0.257 84 A C 0.350 178.006 177.584 0.120 0.000 1.087 84 A CA 0.032 52.189 52.037 0.201 0.000 0.798 84 A CB 0.248 19.344 19.000 0.160 0.000 1.033 84 A HN 0.156 nan 8.150 nan 0.000 0.488 85 D N 0.397 120.851 120.400 0.091 0.000 2.469 85 D HA 0.212 4.853 4.640 0.002 0.000 0.278 85 D C 0.571 176.901 176.300 0.049 0.000 1.231 85 D CA -0.146 53.891 54.000 0.061 0.000 1.075 85 D CB -0.136 40.695 40.800 0.050 0.000 1.121 85 D HN 0.449 nan 8.370 nan 0.000 0.571 86 E N -0.677 119.545 120.200 0.037 0.000 2.160 86 E HA -0.173 4.178 4.350 0.002 0.000 0.195 86 E C 1.005 177.627 176.600 0.036 0.000 0.991 86 E CA 1.537 57.956 56.400 0.033 0.000 0.810 86 E CB -0.633 29.082 29.700 0.025 0.000 0.742 86 E HN 0.524 nan 8.360 nan 0.000 0.466 87 N N -0.671 118.050 118.700 0.035 0.000 2.322 87 N HA 0.198 4.939 4.740 0.002 0.000 0.194 87 N C 0.630 176.163 175.510 0.039 0.000 1.126 87 N CA 0.377 53.448 53.050 0.034 0.000 0.845 87 N CB 1.034 39.538 38.487 0.028 0.000 0.976 87 N HN 0.259 nan 8.380 nan 0.000 0.475 88 G N 0.406 109.231 108.800 0.042 0.000 2.162 88 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 88 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 88 G C -0.567 174.368 174.900 0.058 0.000 0.976 88 G CA -0.059 45.062 45.100 0.035 0.000 0.655 88 G HN 0.296 nan 8.290 nan 0.000 0.533 89 D N -0.338 120.097 120.400 0.057 0.000 2.302 89 D HA 0.492 5.133 4.640 0.002 0.000 0.248 89 D C 1.459 177.798 176.300 0.065 0.000 1.094 89 D CA -0.204 53.828 54.000 0.055 0.000 0.897 89 D CB 1.363 42.180 40.800 0.028 0.000 1.200 89 D HN 0.151 nan 8.370 nan 0.000 0.429 90 L N 0.875 122.126 121.223 0.046 0.000 2.731 90 L HA 0.262 4.603 4.340 0.002 0.000 0.240 90 L C 1.167 178.013 176.870 -0.039 0.000 1.120 90 L CA 0.076 54.934 54.840 0.030 0.000 0.913 90 L CB 0.182 42.232 42.059 -0.015 0.000 1.213 90 L HN 0.653 nan 8.230 nan 0.000 0.515 91 G N 1.184 109.951 108.800 -0.056 0.000 2.685 91 G HA2 -0.154 3.807 3.960 0.002 0.000 0.387 91 G HA3 -0.154 3.807 3.960 0.002 0.000 0.387 91 G C -2.690 172.120 174.900 -0.150 0.000 1.324 91 G CA -0.744 44.301 45.100 -0.092 0.000 0.878 91 G HN -0.066 nan 8.290 nan 0.000 0.527 92 P HA 0.330 nan 4.420 nan 0.000 0.241 92 P C 0.982 178.116 177.300 -0.276 0.000 1.760 92 P CA 0.558 63.537 63.100 -0.202 0.000 1.081 92 P CB -0.231 31.359 31.700 -0.184 0.000 1.975 93 V N -0.140 119.573 119.914 -0.335 0.000 3.882 93 V HA 0.146 4.267 4.120 0.002 0.000 0.271 93 V C 1.609 177.398 176.094 -0.508 0.000 1.026 93 V CA -0.312 61.691 62.300 -0.496 0.000 0.841 93 V CB -1.099 30.372 31.823 -0.586 0.000 1.206 93 V HN 0.100 nan 8.190 nan 0.000 0.404 94 Y N 1.458 121.456 120.300 -0.504 0.000 1.931 94 Y HA -0.259 4.292 4.550 0.002 0.000 0.240 94 Y C 2.826 178.149 175.900 -0.961 0.000 1.189 94 Y CA 2.817 60.399 58.100 -0.862 0.000 1.059 94 Y CB -1.874 35.689 38.460 -1.495 0.000 0.880 94 Y HN 0.739 nan 8.280 nan 0.000 0.507 95 G N -0.608 107.755 108.800 -0.728 0.000 2.513 95 G HA2 -0.411 3.550 3.960 0.002 0.000 0.219 95 G HA3 -0.411 3.550 3.960 0.002 0.000 0.219 95 G C 1.636 176.409 174.900 -0.211 0.000 1.160 95 G CA 1.749 46.560 45.100 -0.482 0.000 0.767 95 G HN 0.390 nan 8.290 nan 0.000 0.571 96 K N 0.185 120.452 120.400 -0.222 0.000 2.002 96 K HA -0.087 4.234 4.320 0.002 0.000 0.209 96 K C 2.612 179.232 176.600 0.033 0.000 1.048 96 K CA 1.565 57.791 56.287 -0.102 0.000 0.930 96 K CB -0.346 32.066 32.500 -0.146 0.000 0.714 96 K HN 0.248 nan 8.250 nan 0.000 0.438 97 Q N -0.512 119.318 119.800 0.051 0.000 2.084 97 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 97 Q C 2.065 178.356 176.000 0.486 0.000 0.978 97 Q CA 1.393 57.350 55.803 0.256 0.000 0.844 97 Q CB -0.546 28.350 28.738 0.264 0.000 0.898 97 Q HN 0.430 nan 8.270 nan 0.000 0.426 98 W N 1.437 122.833 121.300 0.160 0.000 2.335 98 W HA -0.114 4.547 4.660 0.003 0.000 0.311 98 W C 2.147 178.761 176.519 0.158 0.000 1.213 98 W CA 0.846 58.299 57.345 0.180 0.000 1.274 98 W CB -0.409 29.163 29.460 0.186 0.000 1.148 98 W HN 0.145 nan 8.180 nan 0.000 0.498 99 R N -0.941 119.774 120.500 0.358 0.000 2.223 99 R HA 0.300 4.641 4.340 0.002 0.000 0.198 99 R C 0.519 176.913 176.300 0.157 0.000 0.984 99 R CA 0.959 57.181 56.100 0.204 0.000 1.018 99 R CB -0.411 29.944 30.300 0.092 0.000 0.945 99 R HN 0.042 nan 8.270 nan 0.000 0.479 100 A N 0.311 123.251 122.820 0.200 0.000 3.448 100 A HA 0.109 4.430 4.320 0.002 0.000 0.232 100 A C -1.075 176.734 177.584 0.375 0.000 1.018 100 A CA -0.694 51.494 52.037 0.252 0.000 0.996 100 A CB -0.188 18.879 19.000 0.112 0.000 1.283 100 A HN 0.313 nan 8.150 nan 0.000 0.586 101 W N 2.794 124.174 121.300 0.134 0.000 2.417 101 W HA 0.276 4.937 4.660 0.003 0.000 0.332 101 W C -3.074 173.438 176.519 -0.012 0.000 1.413 101 W CA -1.388 55.999 57.345 0.070 0.000 1.299 101 W CB 0.450 29.940 29.460 0.051 0.000 1.304 101 W HN 0.268 nan 8.180 nan 0.000 0.565 102 P HA 0.085 nan 4.420 nan 0.000 0.276 102 P C -0.158 177.104 177.300 -0.064 0.000 1.235 102 P CA 0.323 63.246 63.100 -0.295 0.000 0.772 102 P CB 0.947 32.490 31.700 -0.262 0.000 0.871 103 T N 0.529 115.034 114.554 -0.081 0.000 2.944 103 T HA 0.455 4.806 4.350 0.002 0.000 0.284 103 T C -1.875 172.816 174.700 -0.016 0.000 1.010 103 T CA -2.122 60.008 62.100 0.050 0.000 1.025 103 T CB 0.777 69.669 68.868 0.040 0.000 1.079 103 T HN 0.076 nan 8.240 nan 0.000 0.516 104 P HA 0.043 nan 4.420 nan 0.000 0.223 104 P C 0.462 177.759 177.300 -0.005 0.000 1.151 104 P CA 0.728 63.830 63.100 0.003 0.000 0.787 104 P CB -0.104 31.609 31.700 0.022 0.000 0.788 105 D N -2.155 118.243 120.400 -0.003 0.000 2.336 105 D HA 0.224 4.865 4.640 0.002 0.000 0.228 105 D C 1.322 177.618 176.300 -0.006 0.000 1.120 105 D CA 0.207 54.206 54.000 -0.002 0.000 0.839 105 D CB -0.767 40.036 40.800 0.005 0.000 0.932 105 D HN 0.154 nan 8.370 nan 0.000 0.509 106 G N -0.085 108.699 108.800 -0.026 0.000 2.175 106 G HA2 -0.325 3.636 3.960 0.002 0.000 0.244 106 G HA3 -0.325 3.636 3.960 0.002 0.000 0.244 106 G C 0.462 175.349 174.900 -0.022 0.000 0.982 106 G CA -0.149 44.939 45.100 -0.020 0.000 0.641 106 G HN 0.442 nan 8.290 nan 0.000 0.527 107 R N -0.162 120.311 120.500 -0.047 0.000 2.580 107 R HA 0.699 5.040 4.340 0.002 0.000 0.267 107 R C -0.187 176.016 176.300 -0.163 0.000 1.125 107 R CA -0.428 55.665 56.100 -0.012 0.000 1.188 107 R CB 0.478 30.786 30.300 0.014 0.000 1.155 107 R HN 0.377 nan 8.270 nan 0.000 0.586 108 H N 0.322 119.434 119.070 0.070 0.000 2.877 108 H HA 0.320 4.877 4.556 0.001 0.000 0.347 108 H C -0.825 174.558 175.328 0.092 0.000 1.042 108 H CA -0.472 55.633 56.048 0.094 0.000 1.276 108 H CB 1.424 31.221 29.762 0.059 0.000 1.681 108 H HN 0.302 nan 8.280 nan 0.000 0.521 109 I N 2.548 123.242 120.570 0.207 0.000 2.336 109 I HA 0.015 4.186 4.170 0.002 0.000 0.292 109 I C 0.203 176.412 176.117 0.153 0.000 0.991 109 I CA -0.528 60.850 61.300 0.130 0.000 1.227 109 I CB 1.432 39.452 38.000 0.033 0.000 1.366 109 I HN 0.434 nan 8.210 nan 0.000 0.466 110 D N 6.353 126.820 120.400 0.112 0.000 2.468 110 D HA 0.118 4.759 4.640 0.002 0.000 0.218 110 D C 0.889 177.249 176.300 0.100 0.000 1.155 110 D CA -0.041 54.032 54.000 0.121 0.000 0.924 110 D CB 0.905 41.761 40.800 0.093 0.000 1.029 110 D HN 0.485 nan 8.370 nan 0.000 0.515 111 Q N 2.630 122.488 119.800 0.096 0.000 2.170 111 Q HA -0.122 4.219 4.340 0.002 0.000 0.203 111 Q C 1.646 177.650 176.000 0.007 0.000 0.976 111 Q CA 0.786 56.592 55.803 0.005 0.000 0.858 111 Q CB 0.409 29.117 28.738 -0.051 0.000 0.907 111 Q HN 0.596 nan 8.270 nan 0.000 0.433 112 I N 0.531 121.169 120.570 0.114 0.000 2.252 112 I HA -0.199 3.972 4.170 0.002 0.000 0.245 112 I C 2.130 178.322 176.117 0.125 0.000 1.102 112 I CA 1.474 62.857 61.300 0.138 0.000 1.385 112 I CB -1.416 36.794 38.000 0.350 0.000 1.064 112 I HN 0.185 nan 8.210 nan 0.000 0.414 113 T N 0.618 115.302 114.554 0.217 0.000 2.777 113 T HA -0.127 4.224 4.350 0.002 0.000 0.266 113 T C 1.916 176.649 174.700 0.055 0.000 1.040 113 T CA 1.925 64.126 62.100 0.169 0.000 1.141 113 T CB -0.371 68.618 68.868 0.202 0.000 0.868 113 T HN 0.334 nan 8.240 nan 0.000 0.444 114 T N 1.955 116.528 114.554 0.031 0.000 2.699 114 T HA -0.104 4.247 4.350 0.002 0.000 0.268 114 T C 2.142 176.816 174.700 -0.044 0.000 1.036 114 T CA 1.012 63.104 62.100 -0.013 0.000 1.147 114 T CB -0.597 68.250 68.868 -0.034 0.000 0.862 114 T HN 0.143 nan 8.240 nan 0.000 0.446 115 V N 1.188 121.064 119.914 -0.064 0.000 2.358 115 V HA -0.099 4.022 4.120 0.002 0.000 0.246 115 V C 2.476 178.486 176.094 -0.140 0.000 1.047 115 V CA 1.372 63.607 62.300 -0.107 0.000 1.035 115 V CB -0.614 31.132 31.823 -0.129 0.000 0.658 115 V HN 0.426 nan 8.190 nan 0.000 0.452 116 L N -0.004 121.147 121.223 -0.120 0.000 2.012 116 L HA -0.196 4.145 4.340 0.002 0.000 0.210 116 L C 2.499 179.320 176.870 -0.083 0.000 1.073 116 L CA 1.612 56.379 54.840 -0.122 0.000 0.748 116 L CB -0.701 41.306 42.059 -0.087 0.000 0.891 116 L HN 0.374 nan 8.230 nan 0.000 0.431 117 N N -0.322 118.349 118.700 -0.049 0.000 2.166 117 N HA -0.199 4.542 4.740 0.002 0.000 0.186 117 N C 1.877 177.359 175.510 -0.046 0.000 1.019 117 N CA 1.226 54.255 53.050 -0.035 0.000 0.856 117 N CB -0.091 38.385 38.487 -0.017 0.000 0.993 117 N HN 0.469 nan 8.380 nan 0.000 0.426 118 Q N 0.342 120.108 119.800 -0.057 0.000 2.046 118 Q HA 0.016 4.357 4.340 0.002 0.000 0.200 118 Q C 2.231 178.192 176.000 -0.065 0.000 0.975 118 Q CA 0.755 56.525 55.803 -0.055 0.000 0.836 118 Q CB -0.078 28.628 28.738 -0.053 0.000 0.896 118 Q HN 0.345 nan 8.270 nan 0.000 0.428 119 L N 0.516 121.683 121.223 -0.093 0.000 2.127 119 L HA -0.226 4.115 4.340 0.002 0.000 0.211 119 L C 2.081 178.904 176.870 -0.078 0.000 1.089 119 L CA 1.315 56.093 54.840 -0.103 0.000 0.757 119 L CB -0.215 41.743 42.059 -0.167 0.000 0.899 119 L HN 0.176 nan 8.230 nan 0.000 0.434 120 K N -0.744 119.615 120.400 -0.067 0.000 2.141 120 K HA 0.031 4.352 4.320 0.002 0.000 0.202 120 K C 1.759 178.334 176.600 -0.041 0.000 1.045 120 K CA 0.726 56.982 56.287 -0.051 0.000 0.971 120 K CB 0.026 32.500 32.500 -0.044 0.000 0.795 120 K HN 0.243 nan 8.250 nan 0.000 0.459 121 N N 0.572 119.249 118.700 -0.038 0.000 2.395 121 N HA -0.077 4.664 4.740 0.002 0.000 0.175 121 N C -0.079 175.411 175.510 -0.033 0.000 1.029 121 N CA 0.958 53.989 53.050 -0.031 0.000 0.897 121 N CB 0.403 38.875 38.487 -0.026 0.000 0.991 121 N HN 0.077 nan 8.380 nan 0.000 0.441 122 D N -0.180 120.197 120.400 -0.038 0.000 2.945 122 D HA 0.150 4.791 4.640 0.002 0.000 0.340 122 D C -1.946 174.327 176.300 -0.046 0.000 1.240 122 D CA -1.501 52.476 54.000 -0.038 0.000 0.749 122 D CB 0.735 41.516 40.800 -0.031 0.000 1.217 122 D HN -0.009 nan 8.370 nan 0.000 0.514 123 P HA -0.066 nan 4.420 nan 0.000 0.226 123 P C 0.373 177.615 177.300 -0.096 0.000 1.146 123 P CA 0.731 63.787 63.100 -0.073 0.000 0.773 123 P CB 0.547 32.200 31.700 -0.078 0.000 0.772 124 D N -0.649 119.702 120.400 -0.082 0.000 2.339 124 D HA 0.015 4.656 4.640 0.002 0.000 0.217 124 D C 0.809 177.080 176.300 -0.049 0.000 1.050 124 D CA 0.303 54.249 54.000 -0.091 0.000 0.856 124 D CB 0.023 40.781 40.800 -0.069 0.000 0.922 124 D HN 0.120 nan 8.370 nan 0.000 0.518 125 S N 0.391 116.071 115.700 -0.032 0.000 2.568 125 S HA 0.058 4.529 4.470 0.002 0.000 0.282 125 S C 1.026 175.637 174.600 0.019 0.000 1.338 125 S CA -0.132 58.063 58.200 -0.009 0.000 1.045 125 S CB 0.644 63.837 63.200 -0.013 0.000 0.873 125 S HN 0.091 nan 8.310 nan 0.000 0.516 126 R N 2.564 123.083 120.500 0.030 0.000 2.552 126 R HA 0.258 4.599 4.340 0.002 0.000 0.314 126 R C 0.621 176.947 176.300 0.043 0.000 1.041 126 R CA -0.029 56.106 56.100 0.060 0.000 1.076 126 R CB 0.274 30.608 30.300 0.057 0.000 1.290 126 R HN 0.529 nan 8.270 nan 0.000 0.563 127 R N 0.383 120.895 120.500 0.021 0.000 2.600 127 R HA 0.283 4.624 4.340 0.002 0.000 0.392 127 R C -0.116 176.167 176.300 -0.028 0.000 1.032 127 R CA -0.165 55.932 56.100 -0.005 0.000 1.139 127 R CB 0.708 30.997 30.300 -0.019 0.000 1.400 127 R HN 0.075 nan 8.270 nan 0.000 0.566 128 I N 2.498 123.071 120.570 0.005 0.000 2.352 128 I HA 0.130 4.301 4.170 0.002 0.000 0.303 128 I C -0.177 175.925 176.117 -0.026 0.000 1.194 128 I CA 0.619 61.927 61.300 0.013 0.000 1.518 128 I CB -0.231 37.825 38.000 0.092 0.000 1.489 128 I HN 0.013 nan 8.210 nan 0.000 0.702 129 I N 4.774 125.242 120.570 -0.171 0.000 2.689 129 I HA 0.485 4.656 4.170 0.002 0.000 0.299 129 I C -0.615 175.169 176.117 -0.556 0.000 1.059 129 I CA -0.958 60.096 61.300 -0.411 0.000 1.055 129 I CB 2.811 40.539 38.000 -0.452 0.000 1.243 129 I HN -0.047 nan 8.210 nan 0.000 0.425 130 V N 3.524 122.892 119.914 -0.909 0.000 2.531 130 V HA 0.448 4.569 4.120 0.002 0.000 0.301 130 V C -0.440 175.181 176.094 -0.788 0.000 1.034 130 V CA -0.443 61.322 62.300 -0.891 0.000 0.865 130 V CB 1.845 32.856 31.823 -1.353 0.000 0.995 130 V HN 0.749 nan 8.190 nan 0.000 0.424 131 S N 3.058 118.567 115.700 -0.318 0.000 2.502 131 S HA 0.736 5.207 4.470 0.002 0.000 0.304 131 S C 0.616 175.532 174.600 0.527 0.000 1.097 131 S CA 0.254 58.512 58.200 0.097 0.000 1.045 131 S CB 1.923 65.229 63.200 0.177 0.000 1.019 131 S HN 0.976 nan 8.310 nan 0.000 0.481 132 A N 4.357 127.575 122.820 0.663 0.000 2.252 132 A HA 0.239 4.560 4.320 0.002 0.000 0.213 132 A C 0.678 178.536 177.584 0.457 0.000 1.188 132 A CA -0.406 51.996 52.037 0.609 0.000 0.863 132 A CB -0.062 19.323 19.000 0.642 0.000 0.893 132 A HN 0.870 nan 8.150 nan 0.000 0.495 133 W N 2.644 124.190 121.300 0.411 0.000 1.839 133 W HA 0.135 4.797 4.660 0.003 0.000 0.489 133 W C -0.466 176.208 176.519 0.258 0.000 0.789 133 W CA -0.270 57.248 57.345 0.288 0.000 1.900 133 W CB -0.067 29.573 29.460 0.301 0.000 1.773 133 W HN 0.206 nan 8.180 nan 0.000 0.251 134 N N 3.665 122.190 118.700 -0.292 0.000 2.645 134 N HA 0.022 4.763 4.740 0.002 0.000 0.233 134 N C 0.975 176.184 175.510 -0.502 0.000 1.058 134 N CA 0.024 52.731 53.050 -0.571 0.000 0.942 134 N CB 0.999 38.868 38.487 -1.030 0.000 1.210 134 N HN 0.113 nan 8.380 nan 0.000 0.512 135 V N 3.005 122.743 119.914 -0.293 0.000 2.317 135 V HA -0.245 3.875 4.120 0.002 0.000 0.251 135 V C 2.252 178.222 176.094 -0.207 0.000 1.065 135 V CA 2.398 64.566 62.300 -0.221 0.000 1.049 135 V CB -0.835 31.007 31.823 0.032 0.000 0.651 135 V HN 0.722 nan 8.190 nan 0.000 0.450 136 G N -1.339 107.345 108.800 -0.192 0.000 2.559 136 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 136 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 136 G C 1.215 175.986 174.900 -0.215 0.000 1.126 136 G CA 0.541 45.538 45.100 -0.171 0.000 0.778 136 G HN 0.620 nan 8.290 nan 0.000 0.543 137 E N -0.703 119.319 120.200 -0.297 0.000 2.601 137 E HA 0.225 4.576 4.350 0.002 0.000 0.219 137 E C 1.909 178.342 176.600 -0.278 0.000 0.964 137 E CA -0.340 55.895 56.400 -0.275 0.000 1.050 137 E CB 0.351 29.860 29.700 -0.318 0.000 1.068 137 E HN 0.291 nan 8.360 nan 0.000 0.496 138 L N 2.166 123.194 121.223 -0.326 0.000 2.129 138 L HA -0.226 4.115 4.340 0.002 0.000 0.212 138 L C 2.176 178.922 176.870 -0.206 0.000 1.087 138 L CA 1.473 56.111 54.840 -0.337 0.000 0.757 138 L CB -0.462 41.349 42.059 -0.414 0.000 0.896 138 L HN 0.246 nan 8.230 nan 0.000 0.434 139 D N 0.038 120.345 120.400 -0.155 0.000 2.348 139 D HA -0.178 4.463 4.640 0.002 0.000 0.216 139 D C 1.363 177.613 176.300 -0.085 0.000 0.970 139 D CA 0.887 54.830 54.000 -0.096 0.000 0.889 139 D CB -0.103 40.653 40.800 -0.073 0.000 0.912 139 D HN 0.380 nan 8.370 nan 0.000 0.524 140 K N -0.487 119.845 120.400 -0.113 0.000 2.358 140 K HA 0.239 4.560 4.320 0.002 0.000 0.197 140 K C 0.688 177.228 176.600 -0.100 0.000 1.025 140 K CA -0.177 56.053 56.287 -0.094 0.000 1.104 140 K CB 0.603 33.041 32.500 -0.105 0.000 0.855 140 K HN 0.154 nan 8.250 nan 0.000 0.531 141 M N 0.576 120.100 119.600 -0.126 0.000 2.233 141 M HA 0.209 4.690 4.480 0.002 0.000 0.355 141 M C 1.163 177.430 176.300 -0.055 0.000 1.191 141 M CA -0.279 54.941 55.300 -0.134 0.000 1.101 141 M CB 1.546 34.017 32.600 -0.214 0.000 1.592 141 M HN 0.056 nan 8.290 nan 0.000 0.461 142 A N 3.345 126.155 122.820 -0.015 0.000 1.972 142 A HA 0.063 4.384 4.320 0.002 0.000 0.219 142 A C 0.474 178.140 177.584 0.137 0.000 1.169 142 A CA 1.367 53.465 52.037 0.101 0.000 0.635 142 A CB 0.095 19.203 19.000 0.179 0.000 0.810 142 A HN 0.625 nan 8.150 nan 0.000 0.446 143 L N -2.094 119.157 121.223 0.047 0.000 2.588 143 L HA 0.609 4.950 4.340 0.002 0.000 0.263 143 L C -0.155 176.701 176.870 -0.023 0.000 0.935 143 L CA -0.139 54.732 54.840 0.052 0.000 0.891 143 L CB 1.281 43.361 42.059 0.036 0.000 1.318 143 L HN 0.236 nan 8.230 nan 0.000 0.409 144 A N 5.452 128.277 122.820 0.009 0.000 2.540 144 A HA 0.505 4.826 4.320 0.002 0.000 0.239 144 A C -2.278 175.359 177.584 0.089 0.000 1.061 144 A CA -0.623 51.402 52.037 -0.020 0.000 0.758 144 A CB -0.796 18.259 19.000 0.091 0.000 0.991 144 A HN 0.572 nan 8.150 nan 0.000 0.502 145 P HA 0.081 nan 4.420 nan 0.000 0.260 145 P C 0.317 177.872 177.300 0.425 0.000 1.185 145 P CA -0.200 62.983 63.100 0.138 0.000 0.763 145 P CB 0.319 32.110 31.700 0.152 0.000 0.776 146 C N 2.185 121.735 119.300 0.417 0.000 2.587 146 C HA -0.060 4.401 4.460 0.002 0.000 0.282 146 C C 1.212 176.449 174.990 0.410 0.000 1.277 146 C CA 0.600 59.857 59.018 0.398 0.000 1.702 146 C CB -1.845 26.148 27.740 0.421 0.000 2.113 146 C HN 0.670 nan 8.230 nan 0.000 0.490 147 H N -0.383 118.984 119.070 0.496 0.000 2.969 147 H HA 0.594 5.151 4.556 0.002 0.000 0.269 147 H C 0.275 175.968 175.328 0.608 0.000 1.223 147 H CA 0.186 56.483 56.048 0.415 0.000 1.400 147 H CB 0.333 30.306 29.762 0.352 0.000 1.500 147 H HN 0.262 nan 8.280 nan 0.000 0.486 148 A N 3.654 126.820 122.820 0.576 0.000 2.390 148 A HA 0.273 4.594 4.320 0.002 0.000 0.232 148 A C -0.312 177.730 177.584 0.764 0.000 1.233 148 A CA -0.129 52.317 52.037 0.681 0.000 0.907 148 A CB 0.039 19.459 19.000 0.700 0.000 0.967 148 A HN 0.614 nan 8.150 nan 0.000 0.512 149 F N 0.057 120.307 119.950 0.500 0.000 2.635 149 F HA 0.541 5.068 4.527 0.001 0.000 0.314 149 F C -1.918 174.138 175.800 0.426 0.000 1.119 149 F CA -1.522 56.707 58.000 0.382 0.000 1.000 149 F CB 1.441 40.562 39.000 0.202 0.000 1.278 149 F HN 0.165 nan 8.300 nan 0.000 0.446 150 F N 3.007 122.862 119.950 -0.159 0.000 2.628 150 F HA 0.642 5.170 4.527 0.001 0.000 0.309 150 F C -1.633 173.983 175.800 -0.307 0.000 1.108 150 F CA -0.915 56.995 58.000 -0.150 0.000 0.971 150 F CB 1.590 40.514 39.000 -0.127 0.000 1.279 150 F HN 0.587 nan 8.300 nan 0.000 0.441 151 Q N 2.442 122.179 119.800 -0.104 0.000 2.356 151 Q HA 0.624 4.965 4.340 0.002 0.000 0.270 151 Q C -2.106 173.806 176.000 -0.145 0.000 1.058 151 Q CA -0.658 55.068 55.803 -0.130 0.000 0.802 151 Q CB 2.088 30.836 28.738 0.016 0.000 1.303 151 Q HN 0.712 nan 8.270 nan 0.000 0.444 152 F N 2.171 122.173 119.950 0.087 0.000 2.440 152 F HA 0.541 5.069 4.527 0.001 0.000 0.328 152 F C -0.591 175.323 175.800 0.190 0.000 1.070 152 F CA -0.333 57.752 58.000 0.142 0.000 1.011 152 F CB 1.264 40.316 39.000 0.087 0.000 1.226 152 F HN 0.535 nan 8.300 nan 0.000 0.491 153 Y N 0.617 121.068 120.300 0.252 0.000 2.544 153 Y HA 0.701 5.252 4.550 0.001 0.000 0.342 153 Y C -1.922 174.053 175.900 0.126 0.000 1.062 153 Y CA -1.060 57.123 58.100 0.137 0.000 1.023 153 Y CB 1.680 40.192 38.460 0.087 0.000 1.308 153 Y HN 0.322 nan 8.280 nan 0.000 0.457 154 V N 3.913 123.601 119.914 -0.377 0.000 2.638 154 V HA 0.967 5.088 4.120 0.002 0.000 0.306 154 V C -0.959 174.868 176.094 -0.445 0.000 1.052 154 V CA -0.254 61.899 62.300 -0.245 0.000 0.885 154 V CB 1.349 33.082 31.823 -0.150 0.000 0.999 154 V HN 0.996 nan 8.190 nan 0.000 0.424 155 A N 2.572 125.298 122.820 -0.156 0.000 2.540 155 A HA 0.694 5.015 4.320 0.002 0.000 0.297 155 A C -0.429 177.159 177.584 0.007 0.000 1.056 155 A CA -0.429 51.562 52.037 -0.077 0.000 0.700 155 A CB 1.186 20.240 19.000 0.090 0.000 1.280 155 A HN 0.872 nan 8.150 nan 0.000 0.398 156 D N 1.218 121.617 120.400 -0.001 0.000 2.837 156 D HA -0.197 4.444 4.640 0.002 0.000 0.230 156 D C 1.088 177.393 176.300 0.007 0.000 1.152 156 D CA 2.756 56.763 54.000 0.011 0.000 0.736 156 D CB -1.404 39.415 40.800 0.031 0.000 1.084 156 D HN 2.296 nan 8.370 nan 0.000 0.429 157 G N -0.347 108.448 108.800 -0.009 0.000 2.203 157 G HA2 -0.372 3.589 3.960 0.002 0.000 0.263 157 G HA3 -0.372 3.589 3.960 0.002 0.000 0.263 157 G C 0.183 175.086 174.900 0.005 0.000 1.012 157 G CA 0.971 46.066 45.100 -0.008 0.000 0.749 157 G HN 0.497 nan 8.290 nan 0.000 0.512 158 K N -0.825 119.588 120.400 0.022 0.000 2.259 158 K HA 0.653 4.974 4.320 0.002 0.000 0.252 158 K C -0.657 175.989 176.600 0.076 0.000 0.936 158 K CA -1.102 55.214 56.287 0.047 0.000 0.810 158 K CB 2.127 34.666 32.500 0.066 0.000 1.143 158 K HN 0.081 nan 8.250 nan 0.000 0.427 159 L N 1.779 123.056 121.223 0.090 0.000 2.264 159 L HA 0.342 4.683 4.340 0.002 0.000 0.289 159 L C -0.838 176.171 176.870 0.232 0.000 1.044 159 L CA 0.370 55.303 54.840 0.156 0.000 0.807 159 L CB 1.395 43.528 42.059 0.124 0.000 1.192 159 L HN 0.497 nan 8.230 nan 0.000 0.425 160 S N 3.345 119.231 115.700 0.311 0.000 2.607 160 S HA 0.727 5.198 4.470 0.002 0.000 0.303 160 S C -1.348 173.439 174.600 0.311 0.000 1.086 160 S CA -0.596 57.780 58.200 0.294 0.000 0.995 160 S CB 1.682 65.035 63.200 0.255 0.000 1.084 160 S HN 0.814 nan 8.310 nan 0.000 0.507 161 C N 2.154 121.583 119.300 0.215 0.000 2.701 161 C HA 0.658 5.119 4.460 0.002 0.000 0.336 161 C C -1.239 173.769 174.990 0.031 0.000 1.123 161 C CA -0.361 58.683 59.018 0.043 0.000 1.326 161 C CB 0.961 28.698 27.740 -0.005 0.000 1.833 161 C HN 0.980 nan 8.230 nan 0.000 0.473 162 Q N 3.952 123.717 119.800 -0.059 0.000 2.331 162 Q HA 0.728 5.069 4.340 0.002 0.000 0.267 162 Q C -1.622 174.343 176.000 -0.059 0.000 1.006 162 Q CA -0.624 55.102 55.803 -0.129 0.000 0.818 162 Q CB 1.767 30.441 28.738 -0.108 0.000 1.276 162 Q HN 0.806 nan 8.270 nan 0.000 0.450 163 L N 4.283 125.404 121.223 -0.170 0.000 2.329 163 L HA 0.483 4.824 4.340 0.002 0.000 0.279 163 L C -1.960 174.806 176.870 -0.173 0.000 1.014 163 L CA -0.540 54.236 54.840 -0.108 0.000 0.814 163 L CB 1.502 43.418 42.059 -0.238 0.000 1.257 163 L HN 0.722 nan 8.230 nan 0.000 0.424 164 Y N 4.025 124.272 120.300 -0.088 0.000 2.369 164 Y HA 0.452 5.002 4.550 0.001 0.000 0.337 164 Y C -0.451 175.384 175.900 -0.109 0.000 0.961 164 Y CA -0.227 57.764 58.100 -0.180 0.000 1.186 164 Y CB 0.956 39.354 38.460 -0.104 0.000 1.139 164 Y HN 0.734 nan 8.280 nan 0.000 0.494 165 Q N 6.357 125.750 119.800 -0.678 0.000 2.368 165 Q HA 0.249 4.590 4.340 0.002 0.000 0.256 165 Q C 0.941 176.680 176.000 -0.436 0.000 0.980 165 Q CA -0.626 55.010 55.803 -0.279 0.000 0.887 165 Q CB 0.873 29.591 28.738 -0.034 0.000 1.221 165 Q HN 0.965 nan 8.270 nan 0.000 0.458 166 R N 1.480 121.905 120.500 -0.125 0.000 2.096 166 R HA 0.028 4.369 4.340 0.002 0.000 0.235 166 R C 0.431 176.771 176.300 0.066 0.000 1.127 166 R CA 1.021 57.104 56.100 -0.028 0.000 0.968 166 R CB 0.111 30.449 30.300 0.063 0.000 0.861 166 R HN 0.294 nan 8.270 nan 0.000 0.440 167 S N -0.984 114.810 115.700 0.157 0.000 2.538 167 S HA 0.523 4.994 4.470 0.002 0.000 0.288 167 S C -1.654 173.095 174.600 0.248 0.000 1.108 167 S CA -0.803 57.553 58.200 0.260 0.000 0.971 167 S CB 1.881 65.275 63.200 0.324 0.000 1.041 167 S HN 0.388 nan 8.310 nan 0.000 0.483 168 C N 5.300 124.686 119.300 0.144 0.000 2.481 168 C HA 0.612 5.073 4.460 0.002 0.000 0.324 168 C C -0.776 173.971 174.990 -0.404 0.000 1.170 168 C CA -0.792 58.254 59.018 0.046 0.000 1.361 168 C CB 0.719 28.635 27.740 0.295 0.000 1.977 168 C HN 0.924 nan 8.230 nan 0.000 0.459 169 N N 4.632 123.261 118.700 -0.118 0.000 2.645 169 N HA 0.171 4.912 4.740 0.002 0.000 0.233 169 N C 1.026 176.575 175.510 0.064 0.000 1.058 169 N CA 0.007 53.042 53.050 -0.025 0.000 0.942 169 N CB 1.124 39.791 38.487 0.301 0.000 1.210 169 N HN 0.622 nan 8.380 nan 0.000 0.512 170 V N 3.489 123.400 119.914 -0.005 0.000 2.278 170 V HA -0.282 3.839 4.120 0.002 0.000 0.251 170 V C 1.833 178.058 176.094 0.218 0.000 1.062 170 V CA 1.791 64.121 62.300 0.051 0.000 1.038 170 V CB -0.890 30.901 31.823 -0.053 0.000 0.646 170 V HN 0.582 nan 8.190 nan 0.000 0.447 171 F N -0.594 119.460 119.950 0.174 0.000 2.128 171 F HA -0.057 4.470 4.527 0.001 0.000 0.295 171 F C 2.020 177.924 175.800 0.174 0.000 1.100 171 F CA 1.667 59.798 58.000 0.219 0.000 1.260 171 F CB -0.012 39.138 39.000 0.250 0.000 1.009 171 F HN -0.031 nan 8.300 nan 0.000 0.476 172 L N -1.150 120.244 121.223 0.284 0.000 2.116 172 L HA 0.092 4.433 4.340 0.002 0.000 0.200 172 L C 2.691 179.543 176.870 -0.032 0.000 1.084 172 L CA 1.143 56.036 54.840 0.089 0.000 0.766 172 L CB -1.388 40.779 42.059 0.181 0.000 0.930 172 L HN 0.229 nan 8.230 nan 0.000 0.453 173 G N -0.075 108.743 108.800 0.030 0.000 2.404 173 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 173 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 173 G C 1.513 176.451 174.900 0.064 0.000 1.174 173 G CA 0.436 45.544 45.100 0.014 0.000 0.780 173 G HN 0.131 nan 8.290 nan 0.000 0.537 174 L N 1.869 123.121 121.223 0.048 0.000 2.021 174 L HA -0.045 4.296 4.340 0.002 0.000 0.215 174 L C 0.148 176.951 176.870 -0.112 0.000 1.074 174 L CA 2.136 56.954 54.840 -0.037 0.000 0.760 174 L CB -1.144 40.877 42.059 -0.062 0.000 0.889 174 L HN 0.125 nan 8.230 nan 0.000 0.433 175 P HA -0.180 nan 4.420 nan 0.000 0.215 175 P C 1.617 178.855 177.300 -0.104 0.000 1.153 175 P CA 1.501 64.443 63.100 -0.262 0.000 0.853 175 P CB -0.122 31.426 31.700 -0.253 0.000 0.788 176 F N -0.096 119.744 119.950 -0.184 0.000 2.084 176 F HA -0.138 4.390 4.527 0.002 0.000 0.296 176 F C 2.061 177.786 175.800 -0.125 0.000 1.111 176 F CA 1.561 59.482 58.000 -0.132 0.000 1.224 176 F CB -1.557 37.399 39.000 -0.073 0.000 0.991 176 F HN -0.089 nan 8.300 nan 0.000 0.471 177 N N 0.282 119.059 118.700 0.128 0.000 2.061 177 N HA -0.210 4.530 4.740 0.002 0.000 0.193 177 N C 1.921 177.438 175.510 0.012 0.000 1.030 177 N CA 1.662 54.772 53.050 0.101 0.000 0.856 177 N CB -0.287 38.308 38.487 0.179 0.000 1.023 177 N HN 0.187 nan 8.380 nan 0.000 0.424 178 I N 0.775 121.258 120.570 -0.145 0.000 2.142 178 I HA -0.251 3.920 4.170 0.002 0.000 0.240 178 I C 2.443 178.235 176.117 -0.542 0.000 1.078 178 I CA 0.997 62.097 61.300 -0.332 0.000 1.343 178 I CB -0.427 37.283 38.000 -0.483 0.000 1.046 178 I HN 0.184 nan 8.210 nan 0.000 0.405 179 A N -0.249 122.276 122.820 -0.492 0.000 1.933 179 A HA -0.232 4.089 4.320 0.002 0.000 0.218 179 A C 2.487 179.863 177.584 -0.347 0.000 1.175 179 A CA 2.163 53.876 52.037 -0.540 0.000 0.628 179 A CB -0.768 17.997 19.000 -0.392 0.000 0.814 179 A HN 0.416 nan 8.150 nan 0.000 0.444 180 S N -1.658 113.876 115.700 -0.277 0.000 2.356 180 S HA -0.187 4.284 4.470 0.002 0.000 0.223 180 S C 1.910 176.295 174.600 -0.359 0.000 1.032 180 S CA 1.687 59.733 58.200 -0.257 0.000 1.005 180 S CB -0.523 62.568 63.200 -0.183 0.000 0.867 180 S HN 0.612 nan 8.310 nan 0.000 0.449 181 Y N 1.409 121.454 120.300 -0.425 0.000 2.314 181 Y HA 0.160 4.711 4.550 0.001 0.000 0.293 181 Y C 2.660 178.220 175.900 -0.567 0.000 1.129 181 Y CA 0.783 58.559 58.100 -0.539 0.000 1.201 181 Y CB -0.580 37.435 38.460 -0.742 0.000 0.999 181 Y HN 0.383 nan 8.280 nan 0.000 0.541 182 A N -0.556 121.921 122.820 -0.571 0.000 1.969 182 A HA -0.156 4.165 4.320 0.002 0.000 0.218 182 A C 2.085 179.695 177.584 0.044 0.000 1.169 182 A CA 1.358 53.185 52.037 -0.350 0.000 0.635 182 A CB -0.824 17.793 19.000 -0.638 0.000 0.810 182 A HN 0.411 nan 8.150 nan 0.000 0.445 183 L N -1.006 120.208 121.223 -0.015 0.000 2.072 183 L HA -0.020 4.320 4.340 0.002 0.000 0.205 183 L C 2.190 179.038 176.870 -0.037 0.000 1.079 183 L CA 1.533 56.370 54.840 -0.005 0.000 0.752 183 L CB -0.569 41.378 42.059 -0.187 0.000 0.906 183 L HN 0.350 nan 8.230 nan 0.000 0.436 184 L N -1.324 119.851 121.223 -0.080 0.000 2.046 184 L HA -0.144 4.197 4.340 0.002 0.000 0.208 184 L C 2.378 179.314 176.870 0.111 0.000 1.077 184 L CA 1.678 56.506 54.840 -0.020 0.000 0.747 184 L CB -0.625 41.394 42.059 -0.067 0.000 0.896 184 L HN 0.095 nan 8.230 nan 0.000 0.432 185 V N -0.545 119.477 119.914 0.180 0.000 2.343 185 V HA -0.340 3.781 4.120 0.002 0.000 0.247 185 V C 2.542 178.718 176.094 0.137 0.000 1.051 185 V CA 2.010 64.460 62.300 0.249 0.000 1.036 185 V CB -0.998 30.974 31.823 0.248 0.000 0.654 185 V HN 0.565 nan 8.190 nan 0.000 0.451 186 H N -0.724 118.389 119.070 0.072 0.000 2.353 186 H HA -0.139 4.418 4.556 0.002 0.000 0.300 186 H C 2.405 177.748 175.328 0.025 0.000 1.090 186 H CA 2.119 58.205 56.048 0.063 0.000 1.327 186 H CB -0.048 29.758 29.762 0.074 0.000 1.383 186 H HN 0.384 nan 8.280 nan 0.000 0.508 187 M N -0.465 119.180 119.600 0.075 0.000 2.132 187 M HA -0.172 4.309 4.480 0.002 0.000 0.263 187 M C 2.503 178.788 176.300 -0.025 0.000 1.065 187 M CA 1.221 56.463 55.300 -0.096 0.000 1.122 187 M CB -0.063 32.325 32.600 -0.353 0.000 1.365 187 M HN 0.156 nan 8.290 nan 0.000 0.411 188 M N 0.160 119.741 119.600 -0.031 0.000 2.067 188 M HA -0.138 4.343 4.480 0.002 0.000 0.260 188 M C 2.571 178.835 176.300 -0.061 0.000 1.069 188 M CA 1.976 57.222 55.300 -0.090 0.000 1.117 188 M CB -1.332 31.156 32.600 -0.187 0.000 1.334 188 M HN 0.370 nan 8.290 nan 0.000 0.407 189 A N -0.349 122.457 122.820 -0.023 0.000 1.917 189 A HA -0.259 4.062 4.320 0.002 0.000 0.219 189 A C 2.122 179.707 177.584 0.001 0.000 1.182 189 A CA 2.125 54.151 52.037 -0.019 0.000 0.633 189 A CB -0.957 18.025 19.000 -0.030 0.000 0.819 189 A HN 0.648 nan 8.150 nan 0.000 0.448 190 Q N -1.254 118.570 119.800 0.039 0.000 2.124 190 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 190 Q C 2.103 178.135 176.000 0.053 0.000 0.977 190 Q CA 1.513 57.357 55.803 0.068 0.000 0.850 190 Q CB -0.105 28.718 28.738 0.143 0.000 0.901 190 Q HN 0.650 nan 8.270 nan 0.000 0.429 191 Q N -0.876 118.956 119.800 0.053 0.000 2.230 191 Q HA -0.073 4.268 4.340 0.002 0.000 0.202 191 Q C 1.673 177.663 176.000 -0.017 0.000 0.963 191 Q CA 0.875 56.692 55.803 0.023 0.000 0.866 191 Q CB 0.133 28.881 28.738 0.016 0.000 0.931 191 Q HN 0.443 nan 8.270 nan 0.000 0.452 192 C N 0.923 120.204 119.300 -0.032 0.000 2.855 192 C HA 0.120 4.581 4.460 0.002 0.000 0.279 192 C C 0.090 175.062 174.990 -0.030 0.000 1.270 192 C CA -0.658 58.334 59.018 -0.044 0.000 1.702 192 C CB -0.508 27.188 27.740 -0.073 0.000 1.949 192 C HN 0.451 nan 8.230 nan 0.000 0.618 193 D N 0.940 121.330 120.400 -0.016 0.000 2.772 193 D HA -0.149 4.492 4.640 0.002 0.000 0.233 193 D C -0.224 176.068 176.300 -0.013 0.000 1.143 193 D CA 0.885 54.878 54.000 -0.011 0.000 0.700 193 D CB -1.076 39.716 40.800 -0.013 0.000 1.076 193 D HN 0.472 nan 8.370 nan 0.000 0.430 194 L N -0.201 121.013 121.223 -0.014 0.000 2.313 194 L HA 0.402 4.743 4.340 0.002 0.000 0.268 194 L C 1.031 177.895 176.870 -0.010 0.000 1.010 194 L CA -0.907 53.926 54.840 -0.013 0.000 0.814 194 L CB 1.456 43.505 42.059 -0.017 0.000 1.304 194 L HN -0.236 nan 8.230 nan 0.000 0.441 195 E N 0.635 120.833 120.200 -0.005 0.000 2.280 195 E HA 0.325 4.676 4.350 0.002 0.000 0.264 195 E C -0.819 175.770 176.600 -0.017 0.000 1.064 195 E CA -0.534 55.861 56.400 -0.009 0.000 0.900 195 E CB 2.174 31.877 29.700 0.005 0.000 1.123 195 E HN 0.332 nan 8.360 nan 0.000 0.418 196 V N -0.757 119.122 119.914 -0.059 0.000 2.686 196 V HA 0.665 4.786 4.120 0.002 0.000 0.295 196 V C 0.588 176.693 176.094 0.019 0.000 1.055 196 V CA 0.159 62.415 62.300 -0.073 0.000 1.050 196 V CB 0.992 32.656 31.823 -0.266 0.000 0.984 196 V HN 0.704 nan 8.190 nan 0.000 0.482 197 G N 2.729 111.574 108.800 0.076 0.000 3.306 197 G HA2 0.389 4.350 3.960 0.002 0.000 0.202 197 G HA3 0.389 4.350 3.960 0.002 0.000 0.202 197 G C -0.672 174.312 174.900 0.140 0.000 1.673 197 G CA -0.308 44.859 45.100 0.112 0.000 0.776 197 G HN 0.703 nan 8.290 nan 0.000 0.740 198 D N -0.173 120.325 120.400 0.163 0.000 2.248 198 D HA 0.444 5.085 4.640 0.002 0.000 0.246 198 D C -1.548 174.905 176.300 0.255 0.000 1.027 198 D CA -0.251 53.857 54.000 0.179 0.000 0.853 198 D CB 2.542 43.399 40.800 0.096 0.000 1.243 198 D HN 0.056 nan 8.370 nan 0.000 0.462 199 F N 2.448 122.504 119.950 0.176 0.000 2.361 199 F HA 0.334 4.862 4.527 0.001 0.000 0.364 199 F C -1.012 174.939 175.800 0.252 0.000 1.117 199 F CA -0.804 57.313 58.000 0.195 0.000 1.071 199 F CB 0.835 39.951 39.000 0.193 0.000 1.188 199 F HN -0.035 nan 8.300 nan 0.000 0.464 200 V N 7.001 126.638 119.914 -0.462 0.000 2.370 200 V HA 0.118 4.239 4.120 0.002 0.000 0.279 200 V C -0.895 174.802 176.094 -0.661 0.000 1.029 200 V CA -0.662 61.385 62.300 -0.422 0.000 0.870 200 V CB 0.898 32.568 31.823 -0.254 0.000 0.984 200 V HN 0.826 nan 8.190 nan 0.000 0.451 201 W N 4.762 125.705 121.300 -0.595 0.000 2.391 201 W HA 0.631 5.291 4.660 0.001 0.000 0.311 201 W C -0.111 176.269 176.519 -0.232 0.000 1.087 201 W CA -0.092 57.005 57.345 -0.413 0.000 1.209 201 W CB 1.542 30.955 29.460 -0.077 0.000 1.273 201 W HN 0.533 nan 8.180 nan 0.000 0.482 202 T N 4.879 118.876 114.554 -0.929 0.000 2.824 202 T HA 0.654 5.005 4.350 0.002 0.000 0.282 202 T C -0.193 173.607 174.700 -1.498 0.000 0.993 202 T CA -0.536 61.039 62.100 -0.875 0.000 0.967 202 T CB 1.420 70.015 68.868 -0.455 0.000 0.960 202 T HN 0.579 nan 8.240 nan 0.000 0.441 203 G N 0.718 108.743 108.800 -1.291 0.000 2.482 203 G HA2 0.623 4.584 3.960 0.002 0.000 0.317 203 G HA3 0.623 4.584 3.960 0.002 0.000 0.317 203 G C 0.451 174.919 174.900 -0.720 0.000 1.241 203 G CA -0.549 43.872 45.100 -1.131 0.000 0.967 203 G HN 0.810 nan 8.290 nan 0.000 0.482 204 G N -0.213 108.218 108.800 -0.615 0.000 2.672 204 G HA2 0.138 4.099 3.960 0.002 0.000 0.200 204 G HA3 0.138 4.099 3.960 0.002 0.000 0.200 204 G C 0.039 174.921 174.900 -0.030 0.000 1.819 204 G CA 0.082 44.951 45.100 -0.384 0.000 0.902 204 G HN 0.557 nan 8.290 nan 0.000 0.512 205 D N 1.707 122.260 120.400 0.255 0.000 2.416 205 D HA 0.211 4.852 4.640 0.002 0.000 0.240 205 D C -0.314 176.173 176.300 0.313 0.000 1.250 205 D CA 0.104 54.320 54.000 0.360 0.000 0.967 205 D CB -0.214 40.778 40.800 0.319 0.000 1.059 205 D HN -0.032 nan 8.370 nan 0.000 0.512 206 T N 5.483 120.164 114.554 0.213 0.000 2.728 206 T HA 0.254 4.605 4.350 0.002 0.000 0.296 206 T C 0.151 174.909 174.700 0.098 0.000 0.940 206 T CA -0.522 61.653 62.100 0.125 0.000 1.013 206 T CB 0.634 69.587 68.868 0.142 0.000 0.912 206 T HN 0.437 nan 8.240 nan 0.000 0.484 207 H N 1.644 120.727 119.070 0.022 0.000 2.960 207 H HA 0.703 5.260 4.556 0.001 0.000 0.338 207 H C -1.678 173.606 175.328 -0.073 0.000 1.261 207 H CA -1.493 54.518 56.048 -0.063 0.000 1.136 207 H CB 1.197 30.866 29.762 -0.156 0.000 1.875 207 H HN 0.363 nan 8.280 nan 0.000 0.550 208 L N 1.686 122.928 121.223 0.032 0.000 2.409 208 L HA 0.288 4.628 4.340 0.002 0.000 0.272 208 L C -1.071 175.772 176.870 -0.044 0.000 0.980 208 L CA -0.920 53.940 54.840 0.033 0.000 0.826 208 L CB 1.872 43.953 42.059 0.036 0.000 1.268 208 L HN 0.499 nan 8.230 nan 0.000 0.407 209 Y N 1.120 121.396 120.300 -0.039 0.000 2.425 209 Y HA -0.078 4.473 4.550 0.002 0.000 0.331 209 Y C 1.825 177.649 175.900 -0.126 0.000 1.157 209 Y CA 0.584 58.587 58.100 -0.160 0.000 1.372 209 Y CB 1.244 39.440 38.460 -0.440 0.000 1.253 209 Y HN 0.761 nan 8.280 nan 0.000 0.536 210 S N 0.799 116.538 115.700 0.066 0.000 2.392 210 S HA -0.296 4.175 4.470 0.002 0.000 0.232 210 S C 1.136 175.776 174.600 0.066 0.000 1.041 210 S CA 1.662 59.895 58.200 0.054 0.000 1.026 210 S CB -0.495 62.733 63.200 0.048 0.000 0.845 210 S HN 0.845 nan 8.310 nan 0.000 0.465 211 N N 0.694 119.438 118.700 0.074 0.000 2.375 211 N HA 0.018 4.759 4.740 0.002 0.000 0.220 211 N C 0.286 175.943 175.510 0.245 0.000 1.170 211 N CA 0.086 53.203 53.050 0.112 0.000 0.833 211 N CB -0.939 37.608 38.487 0.100 0.000 1.069 211 N HN 0.724 nan 8.380 nan 0.000 0.479 212 H N -1.043 118.001 119.070 -0.043 0.000 3.233 212 H HA 0.267 4.824 4.556 0.001 0.000 0.263 212 H C 1.045 176.237 175.328 -0.228 0.000 1.168 212 H CA -0.506 55.411 56.048 -0.219 0.000 1.159 212 H CB 0.675 30.306 29.762 -0.219 0.000 1.593 212 H HN 0.017 nan 8.280 nan 0.000 0.580 213 M N 0.736 120.359 119.600 0.038 0.000 2.080 213 M HA -0.164 4.317 4.480 0.002 0.000 0.260 213 M C 1.365 177.739 176.300 0.122 0.000 1.068 213 M CA 1.417 56.758 55.300 0.068 0.000 1.109 213 M CB -0.557 32.120 32.600 0.128 0.000 1.342 213 M HN 0.323 nan 8.290 nan 0.000 0.405 214 D N -0.064 120.376 120.400 0.066 0.000 2.117 214 D HA -0.149 4.492 4.640 0.002 0.000 0.198 214 D C 2.088 178.395 176.300 0.012 0.000 0.982 214 D CA 1.183 55.224 54.000 0.068 0.000 0.828 214 D CB -0.131 40.682 40.800 0.021 0.000 0.967 214 D HN 0.372 nan 8.370 nan 0.000 0.464 215 Q N 0.233 119.953 119.800 -0.134 0.000 2.061 215 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 215 Q C 2.265 178.215 176.000 -0.084 0.000 0.984 215 Q CA 1.491 57.165 55.803 -0.214 0.000 0.846 215 Q CB -0.692 27.612 28.738 -0.723 0.000 0.902 215 Q HN 0.180 nan 8.270 nan 0.000 0.421 216 T N 0.127 114.574 114.554 -0.178 0.000 2.684 216 T HA -0.170 4.181 4.350 0.002 0.000 0.267 216 T C 1.446 176.096 174.700 -0.084 0.000 1.036 216 T CA 1.516 63.589 62.100 -0.045 0.000 1.148 216 T CB -0.339 68.431 68.868 -0.163 0.000 0.863 216 T HN 0.382 nan 8.240 nan 0.000 0.436 217 H N 0.182 119.263 119.070 0.019 0.000 2.423 217 H HA 0.071 4.628 4.556 0.002 0.000 0.297 217 H C 2.281 177.621 175.328 0.021 0.000 1.075 217 H CA 0.888 56.945 56.048 0.015 0.000 1.342 217 H CB -0.381 29.382 29.762 0.002 0.000 1.395 217 H HN 0.184 nan 8.280 nan 0.000 0.530 218 L N 1.231 122.530 121.223 0.126 0.000 2.027 218 L HA -0.162 4.179 4.340 0.002 0.000 0.206 218 L C 2.603 179.512 176.870 0.065 0.000 1.074 218 L CA 1.661 56.552 54.840 0.085 0.000 0.745 218 L CB -0.601 41.503 42.059 0.075 0.000 0.898 218 L HN 0.129 nan 8.230 nan 0.000 0.433 219 Q N -0.818 119.039 119.800 0.095 0.000 2.124 219 Q HA -0.186 4.154 4.340 0.002 0.000 0.202 219 Q C 2.236 178.250 176.000 0.022 0.000 0.977 219 Q CA 1.669 57.516 55.803 0.074 0.000 0.850 219 Q CB -0.187 28.662 28.738 0.184 0.000 0.901 219 Q HN 0.598 nan 8.270 nan 0.000 0.429 220 L N 0.585 121.826 121.223 0.030 0.000 2.265 220 L HA -0.121 4.220 4.340 0.002 0.000 0.215 220 L C 2.212 179.089 176.870 0.012 0.000 1.117 220 L CA 1.137 55.984 54.840 0.011 0.000 0.782 220 L CB -0.259 41.801 42.059 0.002 0.000 0.914 220 L HN 0.305 nan 8.230 nan 0.000 0.441 221 S N -1.232 114.477 115.700 0.015 0.000 2.603 221 S HA 0.076 4.547 4.470 0.002 0.000 0.220 221 S C 0.832 175.416 174.600 -0.027 0.000 0.967 221 S CA -0.337 57.868 58.200 0.009 0.000 0.920 221 S CB -0.059 63.155 63.200 0.024 0.000 0.773 221 S HN 0.303 nan 8.310 nan 0.000 0.529 222 R N 1.426 121.874 120.500 -0.087 0.000 2.486 222 R HA 0.445 4.786 4.340 0.002 0.000 0.286 222 R C -0.556 175.674 176.300 -0.117 0.000 0.999 222 R CA -0.599 55.377 56.100 -0.206 0.000 0.993 222 R CB 0.637 30.608 30.300 -0.550 0.000 1.084 222 R HN 0.235 nan 8.270 nan 0.000 0.487 223 E N 2.908 123.091 120.200 -0.028 0.000 2.200 223 E HA 0.220 4.571 4.350 0.002 0.000 0.283 223 E C -2.249 174.441 176.600 0.149 0.000 1.015 223 E CA -2.139 54.304 56.400 0.071 0.000 0.819 223 E CB 1.249 31.010 29.700 0.103 0.000 1.081 223 E HN 0.261 nan 8.360 nan 0.000 0.397 224 P HA 0.091 nan 4.420 nan 0.000 0.268 224 P C -0.116 177.266 177.300 0.137 0.000 1.204 224 P CA 0.234 63.413 63.100 0.131 0.000 0.768 224 P CB 0.733 32.493 31.700 0.100 0.000 0.842 225 R N 3.355 123.939 120.500 0.139 0.000 2.608 225 R HA 0.505 4.846 4.340 0.002 0.000 0.255 225 R C -2.096 174.251 176.300 0.078 0.000 1.086 225 R CA -1.863 54.288 56.100 0.084 0.000 1.125 225 R CB -0.474 29.843 30.300 0.029 0.000 1.193 225 R HN 0.335 nan 8.270 nan 0.000 0.553 226 P HA -0.006 nan 4.420 nan 0.000 0.266 226 P C -0.596 176.756 177.300 0.087 0.000 1.195 226 P CA 0.211 63.350 63.100 0.066 0.000 0.768 226 P CB 0.417 32.147 31.700 0.050 0.000 0.838 227 L N 5.366 126.641 121.223 0.086 0.000 2.456 227 L HA 0.203 4.543 4.340 0.002 0.000 0.272 227 L C -1.499 175.431 176.870 0.099 0.000 1.189 227 L CA -1.654 53.242 54.840 0.092 0.000 0.846 227 L CB 0.070 42.175 42.059 0.076 0.000 1.111 227 L HN 0.310 nan 8.230 nan 0.000 0.475 228 P HA 0.130 nan 4.420 nan 0.000 0.274 228 P C -1.280 176.057 177.300 0.062 0.000 1.260 228 P CA -0.432 62.718 63.100 0.083 0.000 0.793 228 P CB 0.740 32.453 31.700 0.021 0.000 1.048 229 K N 0.543 120.948 120.400 0.007 0.000 2.270 229 K HA 0.458 4.779 4.320 0.002 0.000 0.255 229 K C -0.555 175.970 176.600 -0.126 0.000 0.936 229 K CA -1.013 55.268 56.287 -0.011 0.000 0.809 229 K CB 1.382 33.885 32.500 0.005 0.000 1.131 229 K HN 0.343 nan 8.250 nan 0.000 0.427 230 L N 3.952 125.068 121.223 -0.178 0.000 2.275 230 L HA 0.446 4.787 4.340 0.002 0.000 0.288 230 L C -0.931 175.845 176.870 -0.157 0.000 1.046 230 L CA -0.318 54.316 54.840 -0.344 0.000 0.805 230 L CB 0.532 42.190 42.059 -0.668 0.000 1.193 230 L HN 0.423 nan 8.230 nan 0.000 0.426 231 I N 7.129 127.615 120.570 -0.139 0.000 2.411 231 I HA 0.334 4.505 4.170 0.002 0.000 0.284 231 I C -0.210 175.862 176.117 -0.075 0.000 1.012 231 I CA -0.391 60.866 61.300 -0.073 0.000 1.119 231 I CB 1.348 39.308 38.000 -0.068 0.000 1.261 231 I HN 0.535 nan 8.210 nan 0.000 0.448 232 I N 6.329 126.874 120.570 -0.043 0.000 2.331 232 I HA 0.246 4.417 4.170 0.002 0.000 0.292 232 I C 1.237 177.297 176.117 -0.096 0.000 0.998 232 I CA -0.363 60.884 61.300 -0.089 0.000 1.267 232 I CB 1.145 39.144 38.000 -0.002 0.000 1.386 232 I HN 0.478 nan 8.210 nan 0.000 0.476 233 K N 5.394 125.705 120.400 -0.148 0.000 2.393 233 K HA 0.191 4.512 4.320 0.002 0.000 0.193 233 K C 0.567 177.099 176.600 -0.113 0.000 1.026 233 K CA 0.169 56.388 56.287 -0.113 0.000 1.064 233 K CB 0.474 32.906 32.500 -0.114 0.000 0.833 233 K HN 0.502 nan 8.250 nan 0.000 0.521 234 R N 1.022 121.438 120.500 -0.141 0.000 2.707 234 R HA 0.210 4.551 4.340 0.002 0.000 0.272 234 R C -1.728 174.474 176.300 -0.163 0.000 1.011 234 R CA -0.682 55.330 56.100 -0.148 0.000 0.893 234 R CB 1.637 31.828 30.300 -0.181 0.000 1.233 234 R HN -0.187 nan 8.270 nan 0.000 0.464 235 K N 3.957 124.263 120.400 -0.157 0.000 2.478 235 K HA 0.384 4.705 4.320 0.002 0.000 0.236 235 K C -2.387 174.070 176.600 -0.238 0.000 1.021 235 K CA -1.756 54.433 56.287 -0.163 0.000 1.010 235 K CB 1.252 33.706 32.500 -0.075 0.000 1.331 235 K HN 0.336 nan 8.250 nan 0.000 0.470 236 P HA 0.000 nan 4.420 nan 0.000 0.271 236 P C 0.428 177.593 177.300 -0.225 0.000 1.233 236 P CA -0.284 62.580 63.100 -0.393 0.000 0.789 236 P CB 0.696 31.968 31.700 -0.712 0.000 0.951 237 E N -0.376 119.742 120.200 -0.137 0.000 2.153 237 E HA -0.060 4.291 4.350 0.002 0.000 0.194 237 E C 0.664 177.240 176.600 -0.041 0.000 0.988 237 E CA 1.251 57.612 56.400 -0.065 0.000 0.811 237 E CB -0.009 29.674 29.700 -0.029 0.000 0.746 237 E HN 0.586 nan 8.360 nan 0.000 0.466 238 S N -1.264 114.409 115.700 -0.046 0.000 2.638 238 S HA 0.278 4.749 4.470 0.002 0.000 0.274 238 S C 0.514 175.103 174.600 -0.018 0.000 1.157 238 S CA -0.787 57.407 58.200 -0.011 0.000 0.826 238 S CB 0.994 64.254 63.200 0.100 0.000 1.139 238 S HN -0.045 nan 8.310 nan 0.000 0.474 239 I N 0.152 120.649 120.570 -0.120 0.000 2.567 239 I HA 0.119 4.290 4.170 0.002 0.000 0.257 239 I C 0.716 176.810 176.117 -0.039 0.000 1.184 239 I CA 1.251 62.513 61.300 -0.064 0.000 1.451 239 I CB -0.424 37.317 38.000 -0.431 0.000 1.089 239 I HN 0.658 nan 8.210 nan 0.000 0.441 240 F N -0.175 119.910 119.950 0.225 0.000 2.773 240 F HA 0.156 4.684 4.527 0.002 0.000 0.304 240 F C 1.372 177.273 175.800 0.168 0.000 1.129 240 F CA 0.009 58.123 58.000 0.191 0.000 1.378 240 F CB -0.474 38.601 39.000 0.126 0.000 1.095 240 F HN 0.067 nan 8.300 nan 0.000 0.565 241 D N -1.468 119.078 120.400 0.243 0.000 2.395 241 D HA 0.027 4.668 4.640 0.002 0.000 0.213 241 D C 0.104 176.432 176.300 0.046 0.000 1.110 241 D CA 0.108 54.173 54.000 0.109 0.000 0.835 241 D CB -0.058 40.740 40.800 -0.004 0.000 0.965 241 D HN 0.125 nan 8.370 nan 0.000 0.505 242 Y N 1.024 121.382 120.300 0.097 0.000 2.357 242 Y HA 0.306 4.857 4.550 0.001 0.000 0.340 242 Y C 1.107 177.086 175.900 0.132 0.000 1.260 242 Y CA 0.124 58.267 58.100 0.073 0.000 1.425 242 Y CB 0.697 39.251 38.460 0.157 0.000 1.326 242 Y HN -0.379 nan 8.280 nan 0.000 0.580 243 R N 0.546 121.188 120.500 0.237 0.000 2.837 243 R HA 0.262 4.602 4.340 0.002 0.000 0.271 243 R C 0.213 176.689 176.300 0.294 0.000 0.993 243 R CA -0.779 55.474 56.100 0.254 0.000 0.931 243 R CB 0.829 31.223 30.300 0.156 0.000 1.206 243 R HN 0.633 nan 8.270 nan 0.000 0.474 244 F N 1.768 121.826 119.950 0.180 0.000 2.120 244 F HA -0.225 4.304 4.527 0.002 0.000 0.300 244 F C 1.378 177.263 175.800 0.142 0.000 1.095 244 F CA 2.025 60.106 58.000 0.134 0.000 1.249 244 F CB 0.258 39.250 39.000 -0.013 0.000 0.995 244 F HN 0.618 nan 8.300 nan 0.000 0.480 245 E N 0.182 120.446 120.200 0.106 0.000 2.265 245 E HA -0.188 4.162 4.350 0.002 0.000 0.196 245 E C 1.688 178.184 176.600 -0.174 0.000 0.996 245 E CA 1.284 57.661 56.400 -0.038 0.000 0.832 245 E CB -0.506 29.225 29.700 0.053 0.000 0.756 245 E HN 0.460 nan 8.360 nan 0.000 0.491 246 D N -0.481 119.755 120.400 -0.272 0.000 2.310 246 D HA -0.071 4.570 4.640 0.002 0.000 0.212 246 D C -0.268 175.657 176.300 -0.624 0.000 0.965 246 D CA 0.649 54.367 54.000 -0.469 0.000 0.879 246 D CB 0.026 40.468 40.800 -0.596 0.000 0.921 246 D HN 0.149 nan 8.370 nan 0.000 0.510 247 F N 0.786 120.595 119.950 -0.235 0.000 2.436 247 F HA 0.368 4.896 4.527 0.001 0.000 0.340 247 F C 0.795 176.385 175.800 -0.351 0.000 1.113 247 F CA -0.667 57.146 58.000 -0.311 0.000 1.022 247 F CB 1.490 40.249 39.000 -0.401 0.000 1.128 247 F HN -0.398 nan 8.300 nan 0.000 0.466 248 E N 3.291 123.412 120.200 -0.131 0.000 2.265 248 E HA 0.386 4.736 4.350 0.002 0.000 0.262 248 E C -1.427 175.059 176.600 -0.190 0.000 0.889 248 E CA -0.652 55.653 56.400 -0.158 0.000 0.789 248 E CB 2.234 31.863 29.700 -0.118 0.000 1.221 248 E HN 0.434 nan 8.360 nan 0.000 0.414 249 I N 3.064 123.508 120.570 -0.210 0.000 2.336 249 I HA 0.231 4.402 4.170 0.002 0.000 0.292 249 I C 0.340 176.393 176.117 -0.105 0.000 0.991 249 I CA -0.062 61.099 61.300 -0.231 0.000 1.227 249 I CB 1.280 39.088 38.000 -0.320 0.000 1.366 249 I HN 0.303 nan 8.210 nan 0.000 0.466 250 E N 3.067 123.224 120.200 -0.072 0.000 2.299 250 E HA 0.643 4.994 4.350 0.002 0.000 0.265 250 E C 0.330 176.946 176.600 0.027 0.000 0.911 250 E CA -0.581 55.812 56.400 -0.013 0.000 0.789 250 E CB 1.765 31.452 29.700 -0.021 0.000 1.246 250 E HN 0.758 nan 8.360 nan 0.000 0.427 251 G N 1.259 110.086 108.800 0.044 0.000 2.160 251 G HA2 -0.299 3.662 3.960 0.002 0.000 0.251 251 G HA3 -0.299 3.662 3.960 0.002 0.000 0.251 251 G C -0.650 174.323 174.900 0.122 0.000 1.008 251 G CA 0.331 45.465 45.100 0.058 0.000 0.724 251 G HN 0.396 nan 8.290 nan 0.000 0.514 252 Y N 1.403 121.679 120.300 -0.039 0.000 2.594 252 Y HA 0.540 5.091 4.550 0.001 0.000 0.342 252 Y C -0.101 175.768 175.900 -0.051 0.000 1.010 252 Y CA -1.916 56.157 58.100 -0.045 0.000 1.270 252 Y CB 0.800 39.225 38.460 -0.058 0.000 1.125 252 Y HN 0.156 nan 8.280 nan 0.000 0.513 253 D N 8.493 128.756 120.400 -0.228 0.000 2.458 253 D HA 0.324 4.965 4.640 0.002 0.000 0.258 253 D C -2.875 173.190 176.300 -0.391 0.000 1.134 253 D CA -1.959 51.863 54.000 -0.296 0.000 0.915 253 D CB 0.976 41.683 40.800 -0.156 0.000 1.028 253 D HN 0.236 nan 8.370 nan 0.000 0.508 254 P HA 0.221 nan 4.420 nan 0.000 0.280 254 P C -0.205 176.935 177.300 -0.266 0.000 1.272 254 P CA -0.495 62.348 63.100 -0.429 0.000 0.819 254 P CB 1.303 32.625 31.700 -0.629 0.000 1.122 255 H N -0.333 118.659 119.070 -0.130 0.000 2.597 255 H HA 0.228 4.785 4.556 0.001 0.000 0.370 255 H C -1.779 173.507 175.328 -0.070 0.000 1.281 255 H CA -0.947 55.058 56.048 -0.072 0.000 1.422 255 H CB -0.353 29.392 29.762 -0.027 0.000 1.524 255 H HN 0.283 nan 8.280 nan 0.000 0.607 256 P HA -0.005 nan 4.420 nan 0.000 0.269 256 P C 0.159 177.495 177.300 0.059 0.000 1.215 256 P CA -0.037 63.093 63.100 0.051 0.000 0.780 256 P CB 0.340 32.075 31.700 0.057 0.000 0.898 257 G N 1.316 110.146 108.800 0.050 0.000 2.569 257 G HA2 0.452 4.413 3.960 0.002 0.000 0.249 257 G HA3 0.452 4.413 3.960 0.002 0.000 0.249 257 G C -0.659 174.294 174.900 0.089 0.000 1.216 257 G CA -0.455 44.684 45.100 0.066 0.000 0.845 257 G HN 0.423 nan 8.290 nan 0.000 0.568 258 I N 1.055 121.696 120.570 0.119 0.000 2.493 258 I HA 0.219 4.390 4.170 0.002 0.000 0.279 258 I C -0.022 176.215 176.117 0.200 0.000 1.045 258 I CA -0.589 60.813 61.300 0.171 0.000 1.106 258 I CB 1.769 39.938 38.000 0.283 0.000 1.216 258 I HN 0.285 nan 8.210 nan 0.000 0.459 259 K N 4.742 125.215 120.400 0.121 0.000 2.298 259 K HA 0.732 5.053 4.320 0.002 0.000 0.280 259 K C -0.247 176.382 176.600 0.049 0.000 1.032 259 K CA -0.222 56.122 56.287 0.095 0.000 0.958 259 K CB 1.612 34.145 32.500 0.056 0.000 0.978 259 K HN 0.698 nan 8.250 nan 0.000 0.472 260 A N 3.896 126.736 122.820 0.032 0.000 2.515 260 A HA 0.542 4.863 4.320 0.002 0.000 0.298 260 A C -2.606 174.953 177.584 -0.042 0.000 1.059 260 A CA -1.441 50.513 52.037 -0.138 0.000 0.698 260 A CB 1.035 19.724 19.000 -0.518 0.000 1.289 260 A HN 0.536 nan 8.150 nan 0.000 0.404 261 P HA 0.377 nan 4.420 nan 0.000 0.272 261 P C -0.559 176.838 177.300 0.161 0.000 1.223 261 P CA -0.039 63.117 63.100 0.094 0.000 0.784 261 P CB 0.893 32.644 31.700 0.086 0.000 0.923 262 V N 1.662 121.617 119.914 0.068 0.000 2.481 262 V HA 0.461 4.582 4.120 0.002 0.000 0.286 262 V C 0.713 176.796 176.094 -0.019 0.000 1.042 262 V CA -0.765 61.571 62.300 0.060 0.000 0.928 262 V CB 1.012 32.897 31.823 0.103 0.000 0.986 262 V HN 0.768 nan 8.190 nan 0.000 0.462 263 A N 6.160 128.900 122.820 -0.132 0.000 2.276 263 A HA 0.730 5.051 4.320 0.002 0.000 0.300 263 A C -0.183 177.478 177.584 0.128 0.000 1.235 263 A CA -0.337 51.592 52.037 -0.180 0.000 0.867 263 A CB -0.022 18.586 19.000 -0.653 0.000 1.137 263 A HN 0.759 nan 8.150 nan 0.000 0.527 264 I N 0.000 120.644 120.570 0.124 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.441 61.300 0.236 0.000 1.566 264 I CB 0.000 37.924 38.000 -0.126 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494