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 2pgz_1_B DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NXXXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERRXXXXF 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.310 176.300 0.017 0.000 2.045 -5 D CA 0.000 54.012 54.000 0.021 0.000 0.868 -5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 -4 D N 0.159 120.562 120.400 0.006 0.000 2.333 -4 D HA -0.032 4.609 4.640 0.001 0.000 0.208 -4 D C 1.011 177.296 176.300 -0.026 0.000 0.984 -4 D CA 0.651 54.647 54.000 -0.008 0.000 0.873 -4 D CB 0.229 41.021 40.800 -0.013 0.000 0.935 -4 D HN 0.188 nan 8.370 nan 0.000 0.521 -3 D N 1.256 121.646 120.400 -0.015 0.000 2.117 -3 D HA -0.138 4.503 4.640 0.001 0.000 0.197 -3 D C 1.324 177.628 176.300 0.007 0.000 0.987 -3 D CA 0.845 54.820 54.000 -0.042 0.000 0.829 -3 D CB 0.167 40.986 40.800 0.032 0.000 0.961 -3 D HN 0.079 nan 8.370 nan 0.000 0.460 -2 D N 0.376 120.836 120.400 0.100 0.000 2.117 -2 D HA -0.140 4.500 4.640 0.001 0.000 0.197 -2 D C 2.028 178.380 176.300 0.087 0.000 0.987 -2 D CA 0.810 54.898 54.000 0.146 0.000 0.829 -2 D CB -0.071 40.781 40.800 0.086 0.000 0.961 -2 D HN 0.333 nan 8.370 nan 0.000 0.460 -1 K N 0.415 120.832 120.400 0.028 0.000 2.097 -1 K HA -0.066 4.255 4.320 0.001 0.000 0.206 -1 K C 2.306 178.895 176.600 -0.019 0.000 1.049 -1 K CA 0.302 56.595 56.287 0.009 0.000 0.933 -1 K CB -0.123 32.376 32.500 -0.001 0.000 0.717 -1 K HN 0.095 nan 8.250 nan 0.000 0.442 0 L N 0.653 121.829 121.223 -0.079 0.000 2.056 0 L HA -0.190 4.151 4.340 0.001 0.000 0.207 0 L C 2.383 179.175 176.870 -0.131 0.000 1.078 0 L CA 1.334 56.091 54.840 -0.139 0.000 0.749 0 L CB -0.201 41.720 42.059 -0.230 0.000 0.901 0 L HN 0.320 nan 8.230 nan 0.000 0.433 1 H N -0.941 118.125 119.070 -0.007 0.000 2.353 1 H HA -0.114 4.442 4.556 0.001 0.000 0.300 1 H C 2.573 177.897 175.328 -0.006 0.000 1.090 1 H CA 1.612 57.656 56.048 -0.008 0.000 1.327 1 H CB -0.369 29.389 29.762 -0.006 0.000 1.383 1 H HN 0.506 nan 8.280 nan 0.000 0.508 2 S N 0.661 116.428 115.700 0.112 0.000 2.383 2 S HA -0.162 4.308 4.470 0.001 0.000 0.227 2 S C 2.026 176.642 174.600 0.026 0.000 1.026 2 S CA 0.935 59.173 58.200 0.064 0.000 0.981 2 S CB -0.271 62.961 63.200 0.053 0.000 0.818 2 S HN 0.414 nan 8.310 nan 0.000 0.472 3 Q N 1.179 120.983 119.800 0.008 0.000 2.084 3 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 3 Q C 2.612 178.597 176.000 -0.026 0.000 0.978 3 Q CA 1.504 57.297 55.803 -0.017 0.000 0.844 3 Q CB -0.536 28.187 28.738 -0.025 0.000 0.898 3 Q HN 0.786 nan 8.270 nan 0.000 0.426 4 A N 1.146 123.961 122.820 -0.009 0.000 1.930 4 A HA -0.178 4.143 4.320 0.001 0.000 0.217 4 A C 1.749 179.332 177.584 -0.003 0.000 1.175 4 A CA 1.281 53.314 52.037 -0.006 0.000 0.627 4 A CB -0.361 18.648 19.000 0.016 0.000 0.815 4 A HN 0.280 nan 8.150 nan 0.000 0.443 5 N N -0.151 118.561 118.700 0.019 0.000 2.142 5 N HA -0.126 4.615 4.740 0.001 0.000 0.186 5 N C 1.625 177.112 175.510 -0.038 0.000 1.023 5 N CA 1.441 54.511 53.050 0.032 0.000 0.852 5 N CB -0.494 38.029 38.487 0.061 0.000 0.998 5 N HN 0.404 nan 8.380 nan 0.000 0.424 6 L N 1.347 122.516 121.223 -0.090 0.000 2.017 6 L HA 0.006 4.346 4.340 0.001 0.000 0.208 6 L C 2.136 178.835 176.870 -0.286 0.000 1.073 6 L CA 1.424 56.135 54.840 -0.215 0.000 0.745 6 L CB -0.662 41.308 42.059 -0.148 0.000 0.894 6 L HN 0.112 nan 8.230 nan 0.000 0.432 7 M N -1.074 118.422 119.600 -0.174 0.000 2.149 7 M HA -0.229 4.252 4.480 0.001 0.000 0.261 7 M C 2.441 178.638 176.300 -0.171 0.000 1.064 7 M CA 1.895 57.100 55.300 -0.159 0.000 1.102 7 M CB -0.468 32.079 32.600 -0.088 0.000 1.369 7 M HN 0.247 nan 8.290 nan 0.000 0.408 8 R N 0.739 121.166 120.500 -0.121 0.000 2.090 8 R HA -0.146 4.194 4.340 0.001 0.000 0.228 8 R C 2.158 178.368 176.300 -0.150 0.000 1.110 8 R CA 1.100 57.158 56.100 -0.069 0.000 0.973 8 R CB -0.253 30.066 30.300 0.030 0.000 0.869 8 R HN 0.270 nan 8.270 nan 0.000 0.440 9 L N 1.527 122.547 121.223 -0.338 0.000 1.989 9 L HA -0.161 4.180 4.340 0.001 0.000 0.211 9 L C 1.766 178.120 176.870 -0.860 0.000 1.071 9 L CA 1.949 56.267 54.840 -0.869 0.000 0.749 9 L CB -0.386 40.946 42.059 -1.213 0.000 0.890 9 L HN 0.061 nan 8.230 nan 0.000 0.431 10 K N -0.885 119.012 120.400 -0.838 0.000 2.063 10 K HA -0.169 4.151 4.320 0.001 0.000 0.208 10 K C 2.352 178.603 176.600 -0.582 0.000 1.048 10 K CA 1.504 57.247 56.287 -0.907 0.000 0.928 10 K CB -0.432 31.700 32.500 -0.614 0.000 0.713 10 K HN 0.437 nan 8.250 nan 0.000 0.442 11 S N 1.234 116.746 115.700 -0.312 0.000 2.370 11 S HA -0.181 4.289 4.470 0.001 0.000 0.226 11 S C 1.483 175.994 174.600 -0.149 0.000 1.033 11 S CA 1.670 59.782 58.200 -0.146 0.000 1.011 11 S CB -0.233 62.916 63.200 -0.085 0.000 0.852 11 S HN 0.198 nan 8.310 nan 0.000 0.457 12 D N 1.010 121.290 120.400 -0.201 0.000 2.144 12 D HA 0.003 4.643 4.640 0.001 0.000 0.200 12 D C 1.964 178.167 176.300 -0.162 0.000 0.978 12 D CA 0.820 54.746 54.000 -0.123 0.000 0.833 12 D CB -0.318 40.458 40.800 -0.040 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.470 13 L N -0.683 120.315 121.223 -0.375 0.000 2.109 13 L HA -0.031 4.310 4.340 0.001 0.000 0.207 13 L C 1.995 178.799 176.870 -0.111 0.000 1.086 13 L CA 0.866 55.497 54.840 -0.348 0.000 0.760 13 L CB -0.253 41.402 42.059 -0.673 0.000 0.910 13 L HN 0.002 nan 8.230 nan 0.000 0.437 14 F N -1.257 118.687 119.950 -0.010 0.000 2.746 14 F HA 0.108 4.636 4.527 0.001 0.000 0.297 14 F C 0.871 176.684 175.800 0.022 0.000 1.113 14 F CA -0.764 57.249 58.000 0.021 0.000 1.367 14 F CB 0.143 39.147 39.000 0.007 0.000 1.111 14 F HN 0.099 nan 8.300 nan 0.000 0.590 21 P HA 0.393 nan 4.420 nan 0.000 0.255 21 P C 0.414 177.354 177.300 -0.601 0.000 1.301 21 P CA 1.106 63.972 63.100 -0.391 0.000 0.817 21 P CB 0.157 31.718 31.700 -0.232 0.000 1.259 22 G N 1.695 109.610 108.800 -1.476 0.000 2.746 22 G HA2 -0.101 3.860 3.960 0.001 0.000 0.685 22 G HA3 -0.101 3.860 3.960 0.001 0.000 0.685 22 G C -3.146 171.110 174.900 -1.073 0.000 1.350 22 G CA -0.791 43.481 45.100 -1.380 0.000 0.837 22 G HN 0.158 nan 8.290 nan 0.000 0.564 23 P HA 0.483 nan 4.420 nan 0.000 0.274 23 P C 0.309 177.470 177.300 -0.232 0.000 1.246 23 P CA 0.717 63.559 63.100 -0.430 0.000 0.795 23 P CB 1.283 32.701 31.700 -0.471 0.000 1.006 24 T N -3.234 111.255 114.554 -0.109 0.000 2.812 24 T HA 0.340 4.691 4.350 0.001 0.000 0.294 24 T C 1.008 175.711 174.700 0.006 0.000 1.159 24 T CA -0.867 61.229 62.100 -0.008 0.000 1.008 24 T CB 1.372 70.229 68.868 -0.018 0.000 1.289 24 T HN 0.190 nan 8.240 nan 0.000 0.514 25 K N 0.016 120.434 120.400 0.031 0.000 2.152 25 K HA -0.109 4.211 4.320 0.001 0.000 0.206 25 K C 1.141 177.722 176.600 -0.033 0.000 1.048 25 K CA 1.743 58.034 56.287 0.007 0.000 0.933 25 K CB -0.154 32.344 32.500 -0.003 0.000 0.721 25 K HN 0.535 nan 8.250 nan 0.000 0.447 26 D N 0.302 120.686 120.400 -0.027 0.000 2.289 26 D HA -0.075 4.565 4.640 0.001 0.000 0.207 26 D C 0.114 176.400 176.300 -0.022 0.000 0.966 26 D CA 0.971 54.953 54.000 -0.030 0.000 0.868 26 D CB 0.168 40.954 40.800 -0.023 0.000 0.943 26 D HN 0.104 nan 8.370 nan 0.000 0.514 27 D N 0.344 120.732 120.400 -0.021 0.000 2.656 27 D HA 0.158 4.798 4.640 0.001 0.000 0.303 27 D C -2.672 173.614 176.300 -0.024 0.000 1.199 27 D CA -1.938 52.054 54.000 -0.013 0.000 0.797 27 D CB 1.251 42.051 40.800 0.000 0.000 1.170 27 D HN -0.091 nan 8.370 nan 0.000 0.509 28 P HA 0.336 nan 4.420 nan 0.000 0.276 28 P C -0.861 176.428 177.300 -0.017 0.000 1.252 28 P CA -0.805 62.284 63.100 -0.019 0.000 0.802 28 P CB 1.573 33.281 31.700 0.013 0.000 1.035 29 L N 0.725 121.932 121.223 -0.026 0.000 2.408 29 L HA 0.497 4.837 4.340 0.001 0.000 0.268 29 L C -0.675 176.221 176.870 0.043 0.000 0.986 29 L CA -0.105 54.735 54.840 0.001 0.000 0.820 29 L CB 2.055 44.084 42.059 -0.050 0.000 1.303 29 L HN 0.242 nan 8.230 nan 0.000 0.411 30 T N 3.933 118.533 114.554 0.077 0.000 2.749 30 T HA 0.547 4.897 4.350 0.001 0.000 0.287 30 T C -0.547 174.241 174.700 0.147 0.000 0.970 30 T CA -0.304 61.852 62.100 0.092 0.000 0.980 30 T CB 1.044 69.956 68.868 0.073 0.000 0.924 30 T HN 0.344 nan 8.240 nan 0.000 0.456 31 V N 4.381 124.381 119.914 0.144 0.000 2.370 31 V HA 0.336 4.456 4.120 0.001 0.000 0.279 31 V C 0.602 176.774 176.094 0.130 0.000 1.029 31 V CA -0.686 61.728 62.300 0.190 0.000 0.870 31 V CB 1.532 33.451 31.823 0.159 0.000 0.984 31 V HN 0.910 nan 8.190 nan 0.000 0.451 32 T N 7.203 121.835 114.554 0.130 0.000 2.806 32 T HA 0.621 4.971 4.350 0.001 0.000 0.290 32 T C -0.236 174.474 174.700 0.017 0.000 0.966 32 T CA -0.110 62.025 62.100 0.058 0.000 1.060 32 T CB 0.470 69.361 68.868 0.038 0.000 0.927 32 T HN 0.342 nan 8.240 nan 0.000 0.485 33 L N 2.239 123.434 121.223 -0.046 0.000 2.342 33 L HA 0.883 5.223 4.340 0.001 0.000 0.271 33 L C 0.524 177.254 176.870 -0.233 0.000 1.008 33 L CA -0.888 53.842 54.840 -0.183 0.000 0.818 33 L CB 2.161 44.093 42.059 -0.210 0.000 1.296 33 L HN 0.787 nan 8.230 nan 0.000 0.427 34 G N 0.938 109.487 108.800 -0.420 0.000 2.742 34 G HA2 0.669 4.629 3.960 0.001 0.000 0.296 34 G HA3 0.669 4.629 3.960 0.001 0.000 0.296 34 G C -1.875 172.662 174.900 -0.604 0.000 1.436 34 G CA -0.360 44.537 45.100 -0.339 0.000 0.928 34 G HN 0.207 nan 8.290 nan 0.000 0.520 35 F N 0.294 120.150 119.950 -0.156 0.000 2.480 35 F HA 0.613 5.141 4.527 0.001 0.000 0.329 35 F C 0.538 176.293 175.800 -0.075 0.000 1.091 35 F CA -0.614 57.285 58.000 -0.168 0.000 0.972 35 F CB 3.020 41.829 39.000 -0.319 0.000 1.150 35 F HN 0.233 nan 8.300 nan 0.000 0.467 36 T N 4.456 119.099 114.554 0.148 0.000 2.893 36 T HA 0.316 4.667 4.350 0.001 0.000 0.324 36 T C -0.809 173.917 174.700 0.043 0.000 1.082 36 T CA -0.388 61.747 62.100 0.058 0.000 0.983 36 T CB 0.444 69.320 68.868 0.013 0.000 1.005 36 T HN 0.310 nan 8.240 nan 0.000 0.475 37 L N 3.895 125.173 121.223 0.091 0.000 2.315 37 L HA 0.338 4.679 4.340 0.001 0.000 0.283 37 L C 1.258 178.227 176.870 0.164 0.000 1.089 37 L CA 0.458 55.393 54.840 0.158 0.000 0.833 37 L CB 0.930 43.086 42.059 0.162 0.000 1.170 37 L HN 0.657 nan 8.230 nan 0.000 0.442 38 Q N 2.001 121.813 119.800 0.020 0.000 2.324 38 Q HA 0.127 4.468 4.340 0.001 0.000 0.207 38 Q C -0.581 175.242 176.000 -0.294 0.000 0.928 38 Q CA 0.416 56.133 55.803 -0.143 0.000 0.890 38 Q CB 0.643 29.207 28.738 -0.289 0.000 1.001 38 Q HN 0.780 nan 8.270 nan 0.000 0.517 39 D N -0.967 119.354 120.400 -0.132 0.000 2.787 39 D HA 0.257 4.897 4.640 0.001 0.000 0.215 39 D C -1.558 174.810 176.300 0.113 0.000 1.246 39 D CA -0.408 53.474 54.000 -0.196 0.000 0.798 39 D CB 1.418 42.133 40.800 -0.142 0.000 1.649 39 D HN 0.095 nan 8.370 nan 0.000 0.507 40 I N 3.848 124.568 120.570 0.250 0.000 2.301 40 I HA 0.153 4.323 4.170 0.001 0.000 0.292 40 I C 1.361 177.611 176.117 0.222 0.000 1.046 40 I CA -0.501 60.890 61.300 0.152 0.000 1.282 40 I CB 1.478 39.462 38.000 -0.026 0.000 1.409 40 I HN 0.278 nan 8.210 nan 0.000 0.484 41 V N 5.239 125.233 119.914 0.133 0.000 2.446 41 V HA 0.004 4.125 4.120 0.001 0.000 0.244 41 V C 0.770 176.995 176.094 0.218 0.000 1.039 41 V CA 1.200 63.588 62.300 0.147 0.000 1.045 41 V CB -0.307 31.557 31.823 0.068 0.000 0.681 41 V HN 0.691 nan 8.190 nan 0.000 0.459 42 K N -0.330 120.161 120.400 0.152 0.000 2.525 42 K HA 0.658 4.979 4.320 0.001 0.000 0.254 42 K C -1.642 174.972 176.600 0.023 0.000 0.934 42 K CA -0.338 56.040 56.287 0.153 0.000 0.802 42 K CB 2.195 34.747 32.500 0.087 0.000 1.295 42 K HN 0.159 nan 8.250 nan 0.000 0.433 43 A N 3.029 125.880 122.820 0.052 0.000 2.311 43 A HA 0.335 4.656 4.320 0.001 0.000 0.306 43 A C -1.458 176.151 177.584 0.042 0.000 1.189 43 A CA -0.604 51.415 52.037 -0.030 0.000 0.791 43 A CB 1.147 20.096 19.000 -0.086 0.000 1.172 43 A HN 0.676 nan 8.150 nan 0.000 0.481 44 D N 2.641 123.041 120.400 -0.001 0.000 2.454 44 D HA 0.244 4.885 4.640 0.001 0.000 0.225 44 D C 1.259 177.557 176.300 -0.003 0.000 1.081 44 D CA 0.304 54.310 54.000 0.009 0.000 0.864 44 D CB 1.247 42.044 40.800 -0.004 0.000 1.040 44 D HN 0.436 nan 8.370 nan 0.000 0.517 45 S N 1.479 117.188 115.700 0.015 0.000 2.515 45 S HA -0.137 4.333 4.470 0.001 0.000 0.231 45 S C 1.717 176.316 174.600 -0.002 0.000 0.987 45 S CA 0.834 59.037 58.200 0.005 0.000 0.936 45 S CB -0.130 63.080 63.200 0.016 0.000 0.766 45 S HN 0.352 nan 8.310 nan 0.000 0.528 46 S N 1.525 117.225 115.700 0.001 0.000 2.470 46 S HA -0.020 4.450 4.470 0.001 0.000 0.225 46 S C 1.674 176.269 174.600 -0.008 0.000 1.006 46 S CA 0.860 59.059 58.200 -0.001 0.000 0.934 46 S CB -0.692 62.510 63.200 0.004 0.000 0.778 46 S HN 0.751 nan 8.310 nan 0.000 0.517 47 T N -2.531 112.014 114.554 -0.015 0.000 3.004 47 T HA 0.295 4.646 4.350 0.001 0.000 0.266 47 T C 0.079 174.756 174.700 -0.038 0.000 0.986 47 T CA -0.162 61.925 62.100 -0.022 0.000 0.902 47 T CB -0.403 68.453 68.868 -0.021 0.000 1.118 47 T HN 0.216 nan 8.240 nan 0.000 0.522 48 N N 2.211 120.883 118.700 -0.046 0.000 2.714 48 N HA -0.127 4.614 4.740 0.001 0.000 0.253 48 N C -0.977 174.458 175.510 -0.125 0.000 1.024 48 N CA 0.832 53.837 53.050 -0.074 0.000 0.726 48 N CB -1.275 37.177 38.487 -0.060 0.000 0.908 48 N HN 0.763 nan 8.380 nan 0.000 0.542 49 E N -0.636 119.486 120.200 -0.131 0.000 2.222 49 E HA 0.651 5.001 4.350 0.001 0.000 0.267 49 E C -0.541 175.927 176.600 -0.220 0.000 0.884 49 E CA -0.860 55.427 56.400 -0.188 0.000 0.764 49 E CB 2.307 31.949 29.700 -0.097 0.000 1.169 49 E HN -0.036 nan 8.360 nan 0.000 0.413 50 V N 2.356 122.038 119.914 -0.387 0.000 2.680 50 V HA 0.309 4.430 4.120 0.001 0.000 0.309 50 V C -1.040 175.003 176.094 -0.084 0.000 1.052 50 V CA -0.900 61.226 62.300 -0.290 0.000 0.908 50 V CB 2.195 33.775 31.823 -0.405 0.000 1.001 50 V HN 0.639 nan 8.190 nan 0.000 0.431 51 D N 3.904 124.308 120.400 0.007 0.000 2.344 51 D HA 0.631 5.272 4.640 0.001 0.000 0.239 51 D C -0.604 175.763 176.300 0.113 0.000 1.064 51 D CA -0.043 54.014 54.000 0.095 0.000 0.829 51 D CB 1.666 42.498 40.800 0.053 0.000 1.129 51 D HN 0.286 nan 8.370 nan 0.000 0.506 52 L N 1.099 122.433 121.223 0.185 0.000 2.330 52 L HA 0.681 5.022 4.340 0.001 0.000 0.271 52 L C -0.396 176.518 176.870 0.072 0.000 1.013 52 L CA -1.247 53.695 54.840 0.170 0.000 0.816 52 L CB 1.920 44.151 42.059 0.287 0.000 1.287 52 L HN -0.030 nan 8.230 nan 0.000 0.435 53 V N 2.127 122.061 119.914 0.034 0.000 2.444 53 V HA 0.525 4.646 4.120 0.001 0.000 0.294 53 V C -1.063 175.006 176.094 -0.042 0.000 1.022 53 V CA -0.535 61.702 62.300 -0.105 0.000 0.850 53 V CB 1.343 33.115 31.823 -0.086 0.000 0.992 53 V HN 0.676 nan 8.190 nan 0.000 0.426 54 Y N 2.573 122.893 120.300 0.034 0.000 2.655 54 Y HA 0.741 5.291 4.550 0.001 0.000 0.336 54 Y C -1.522 174.477 175.900 0.165 0.000 1.154 54 Y CA -2.091 56.019 58.100 0.017 0.000 1.055 54 Y CB 1.310 39.827 38.460 0.095 0.000 1.295 54 Y HN 0.489 nan 8.280 nan 0.000 0.465 55 Y N 0.806 121.253 120.300 0.244 0.000 2.331 55 Y HA 0.375 4.925 4.550 0.001 0.000 0.338 55 Y C -0.079 175.892 175.900 0.118 0.000 0.992 55 Y CA -1.064 57.095 58.100 0.098 0.000 1.121 55 Y CB 1.957 40.422 38.460 0.008 0.000 1.184 55 Y HN 0.659 nan 8.280 nan 0.000 0.469 56 E N 4.502 124.797 120.200 0.159 0.000 2.081 56 E HA 0.079 4.429 4.350 0.001 0.000 0.276 56 E C -0.914 175.518 176.600 -0.281 0.000 0.950 56 E CA -0.639 55.619 56.400 -0.238 0.000 0.776 56 E CB 1.013 30.589 29.700 -0.206 0.000 1.094 56 E HN 0.651 nan 8.360 nan 0.000 0.402 57 Q N 4.173 123.787 119.800 -0.309 0.000 2.296 57 Q HA 0.090 4.430 4.340 0.001 0.000 0.262 57 Q C -0.976 174.916 176.000 -0.180 0.000 0.981 57 Q CA 0.056 55.737 55.803 -0.203 0.000 0.905 57 Q CB 0.818 29.468 28.738 -0.147 0.000 1.186 57 Q HN 0.553 nan 8.270 nan 0.000 0.399 58 Q N 3.707 123.484 119.800 -0.038 0.000 2.337 58 Q HA 0.543 4.883 4.340 0.001 0.000 0.270 58 Q C -1.156 174.979 176.000 0.226 0.000 1.043 58 Q CA -0.624 55.271 55.803 0.153 0.000 0.794 58 Q CB 2.509 31.457 28.738 0.351 0.000 1.281 58 Q HN 0.509 nan 8.270 nan 0.000 0.446 59 R N 1.863 122.509 120.500 0.243 0.000 2.628 59 R HA 0.628 4.968 4.340 0.001 0.000 0.288 59 R C -1.508 174.994 176.300 0.336 0.000 0.980 59 R CA -0.603 55.565 56.100 0.112 0.000 0.891 59 R CB 1.753 32.052 30.300 -0.002 0.000 1.188 59 R HN 0.750 nan 8.270 nan 0.000 0.450 60 W N 0.938 122.263 121.300 0.041 0.000 2.961 60 W HA 0.597 5.257 4.660 0.000 0.000 0.368 60 W C -1.822 174.698 176.519 0.001 0.000 1.213 60 W CA -1.037 56.335 57.345 0.046 0.000 1.173 60 W CB 1.105 30.645 29.460 0.133 0.000 1.487 60 W HN 0.307 nan 8.180 nan 0.000 0.585 61 K N 1.725 122.212 120.400 0.145 0.000 2.535 61 K HA 0.605 4.926 4.320 0.001 0.000 0.250 61 K C -1.997 174.615 176.600 0.021 0.000 0.948 61 K CA -0.603 55.668 56.287 -0.027 0.000 0.796 61 K CB 1.597 34.062 32.500 -0.059 0.000 1.216 61 K HN 0.723 nan 8.250 nan 0.000 0.432 62 L N 4.058 125.254 121.223 -0.046 0.000 2.362 62 L HA 0.336 4.676 4.340 0.001 0.000 0.275 62 L C 0.675 177.493 176.870 -0.087 0.000 0.998 62 L CA -1.025 53.744 54.840 -0.117 0.000 0.820 62 L CB 1.704 43.623 42.059 -0.233 0.000 1.270 62 L HN 0.697 nan 8.230 nan 0.000 0.415 63 N N 0.687 119.345 118.700 -0.070 0.000 2.205 63 N HA -0.169 4.572 4.740 0.001 0.000 0.186 63 N C 1.810 177.321 175.510 0.001 0.000 1.015 63 N CA 1.626 54.658 53.050 -0.030 0.000 0.862 63 N CB -0.023 38.458 38.487 -0.011 0.000 0.986 63 N HN 0.714 nan 8.380 nan 0.000 0.429 64 S N -0.301 115.394 115.700 -0.009 0.000 2.474 64 S HA 0.006 4.477 4.470 0.001 0.000 0.235 64 S C 1.570 176.222 174.600 0.087 0.000 0.997 64 S CA 0.527 58.754 58.200 0.045 0.000 0.949 64 S CB -0.280 62.954 63.200 0.056 0.000 0.766 64 S HN 0.267 nan 8.310 nan 0.000 0.517 65 L N 0.185 121.454 121.223 0.077 0.000 2.667 65 L HA 0.388 4.728 4.340 0.001 0.000 0.232 65 L C 0.524 177.536 176.870 0.237 0.000 1.138 65 L CA -0.152 54.792 54.840 0.172 0.000 0.921 65 L CB -0.173 41.972 42.059 0.144 0.000 1.180 65 L HN 0.274 nan 8.230 nan 0.000 0.487 66 M N 0.278 119.955 119.600 0.130 0.000 2.233 66 M HA 0.215 4.695 4.480 0.001 0.000 0.350 66 M C -0.706 175.759 176.300 0.274 0.000 1.176 66 M CA 0.139 55.480 55.300 0.069 0.000 1.150 66 M CB 0.751 33.347 32.600 -0.008 0.000 1.530 66 M HN 0.119 nan 8.290 nan 0.000 0.459 67 W N 1.249 122.587 121.300 0.064 0.000 3.075 67 W HA 0.529 5.189 4.660 0.001 0.000 0.334 67 W C -1.781 174.840 176.519 0.170 0.000 1.243 67 W CA -1.036 56.373 57.345 0.106 0.000 1.170 67 W CB 0.526 29.988 29.460 0.003 0.000 1.452 67 W HN 0.415 nan 8.180 nan 0.000 0.572 68 D N 2.410 123.055 120.400 0.408 0.000 2.347 68 D HA 0.338 4.979 4.640 0.001 0.000 0.235 68 D C -1.491 175.051 176.300 0.403 0.000 1.149 68 D CA -2.524 51.620 54.000 0.240 0.000 0.850 68 D CB 1.886 42.789 40.800 0.172 0.000 1.061 68 D HN 0.053 nan 8.370 nan 0.000 0.487 69 P HA -0.142 nan 4.420 nan 0.000 0.217 69 P C 1.104 178.531 177.300 0.211 0.000 1.148 69 P CA 0.871 64.136 63.100 0.275 0.000 0.828 69 P CB 0.226 31.893 31.700 -0.055 0.000 0.783 70 N N -0.457 118.304 118.700 0.102 0.000 2.364 70 N HA -0.147 4.593 4.740 0.001 0.000 0.183 70 N C 1.287 176.805 175.510 0.013 0.000 1.022 70 N CA 0.930 54.007 53.050 0.045 0.000 0.883 70 N CB -0.093 38.400 38.487 0.010 0.000 0.965 70 N HN 0.372 nan 8.380 nan 0.000 0.438 71 E N -0.859 119.353 120.200 0.020 0.000 2.481 71 E HA -0.049 4.301 4.350 0.001 0.000 0.195 71 E C -0.243 176.055 176.600 -0.504 0.000 1.047 71 E CA 0.408 56.666 56.400 -0.238 0.000 0.867 71 E CB 0.285 29.803 29.700 -0.302 0.000 0.858 71 E HN 0.394 nan 8.360 nan 0.000 0.513 72 Y N -0.420 119.910 120.300 0.050 0.000 2.555 72 Y HA 0.290 4.840 4.550 0.001 0.000 0.317 72 Y C 0.829 176.738 175.900 0.015 0.000 0.928 72 Y CA -0.440 57.659 58.100 -0.001 0.000 1.116 72 Y CB 1.240 39.656 38.460 -0.072 0.000 1.169 72 Y HN 0.012 nan 8.280 nan 0.000 0.627 73 G N 1.331 110.183 108.800 0.086 0.000 2.283 73 G HA2 -0.403 3.557 3.960 0.001 0.000 0.280 73 G HA3 -0.403 3.557 3.960 0.001 0.000 0.280 73 G C 0.490 175.440 174.900 0.083 0.000 1.029 73 G CA 0.727 45.864 45.100 0.062 0.000 0.840 73 G HN 0.638 nan 8.290 nan 0.000 0.505 74 N N -2.098 116.667 118.700 0.108 0.000 2.741 74 N HA -0.179 4.561 4.740 0.001 0.000 0.251 74 N C 0.611 176.202 175.510 0.134 0.000 1.112 74 N CA 1.444 54.551 53.050 0.096 0.000 0.750 74 N CB -1.320 37.192 38.487 0.041 0.000 1.119 74 N HN 0.775 nan 8.380 nan 0.000 0.561 75 I N 0.905 121.604 120.570 0.215 0.000 2.618 75 I HA -0.051 4.119 4.170 0.001 0.000 0.284 75 I C 1.874 178.255 176.117 0.440 0.000 1.146 75 I CA 0.794 62.257 61.300 0.272 0.000 1.425 75 I CB 0.737 38.863 38.000 0.209 0.000 1.383 75 I HN 0.206 nan 8.210 nan 0.000 0.562 76 T N 0.132 114.888 114.554 0.338 0.000 2.971 76 T HA 0.249 4.599 4.350 0.001 0.000 0.252 76 T C -0.176 174.777 174.700 0.422 0.000 1.022 76 T CA -0.115 62.145 62.100 0.267 0.000 0.980 76 T CB -0.125 68.795 68.868 0.088 0.000 1.044 76 T HN 0.725 nan 8.240 nan 0.000 0.501 77 D N 0.539 121.224 120.400 0.476 0.000 2.648 77 D HA 0.540 5.181 4.640 0.001 0.000 0.244 77 D C -1.070 175.456 176.300 0.377 0.000 1.244 77 D CA -1.105 53.118 54.000 0.373 0.000 0.772 77 D CB 0.754 41.632 40.800 0.130 0.000 1.379 77 D HN 0.301 nan 8.370 nan 0.000 0.428 78 F N -2.303 117.757 119.950 0.184 0.000 2.645 78 F HA 0.810 5.338 4.527 0.001 0.000 0.310 78 F C -0.956 174.886 175.800 0.069 0.000 1.102 78 F CA -1.342 56.704 58.000 0.076 0.000 0.952 78 F CB 1.441 40.434 39.000 -0.012 0.000 1.326 78 F HN 0.158 nan 8.300 nan 0.000 0.456 79 R N 0.956 121.605 120.500 0.249 0.000 2.349 79 R HA 0.731 5.071 4.340 0.001 0.000 0.299 79 R C -0.657 175.819 176.300 0.294 0.000 1.027 79 R CA -0.344 55.852 56.100 0.159 0.000 0.958 79 R CB 1.570 31.936 30.300 0.111 0.000 1.047 79 R HN 0.909 nan 8.270 nan 0.000 0.468 80 T N 0.299 114.981 114.554 0.213 0.000 2.894 80 T HA 0.269 4.620 4.350 0.001 0.000 0.309 80 T C -0.880 173.868 174.700 0.081 0.000 1.208 80 T CA -0.572 61.665 62.100 0.227 0.000 1.016 80 T CB 1.239 70.386 68.868 0.465 0.000 1.192 80 T HN 0.509 nan 8.240 nan 0.000 0.491 81 S N 1.787 117.510 115.700 0.039 0.000 2.558 81 S HA 0.282 4.753 4.470 0.001 0.000 0.293 81 S C 1.678 176.221 174.600 -0.095 0.000 1.292 81 S CA 0.288 58.474 58.200 -0.023 0.000 1.063 81 S CB 0.170 63.351 63.200 -0.031 0.000 0.831 81 S HN 0.896 nan 8.310 nan 0.000 0.499 82 A N 4.779 127.503 122.820 -0.159 0.000 2.070 82 A HA 0.092 4.412 4.320 0.001 0.000 0.220 82 A C 2.278 179.732 177.584 -0.217 0.000 1.159 82 A CA 1.668 53.514 52.037 -0.319 0.000 0.656 82 A CB -1.072 17.579 19.000 -0.582 0.000 0.800 82 A HN 1.244 nan 8.150 nan 0.000 0.453 83 A N -0.352 122.381 122.820 -0.145 0.000 2.119 83 A HA -0.073 4.248 4.320 0.001 0.000 0.217 83 A C 1.493 178.988 177.584 -0.148 0.000 1.153 83 A CA 1.445 53.411 52.037 -0.119 0.000 0.692 83 A CB -0.299 18.653 19.000 -0.080 0.000 0.799 83 A HN 0.420 nan 8.150 nan 0.000 0.458 84 D N -0.230 120.044 120.400 -0.210 0.000 2.347 84 D HA 0.107 4.748 4.640 0.001 0.000 0.215 84 D C 0.811 176.844 176.300 -0.445 0.000 0.976 84 D CA 0.808 54.564 54.000 -0.407 0.000 0.884 84 D CB 0.040 40.504 40.800 -0.560 0.000 0.915 84 D HN 0.727 nan 8.370 nan 0.000 0.526 85 I N -4.580 115.880 120.570 -0.182 0.000 3.042 85 I HA 0.464 4.635 4.170 0.001 0.000 0.310 85 I C -0.740 175.465 176.117 0.146 0.000 1.117 85 I CA -1.519 59.796 61.300 0.025 0.000 1.003 85 I CB 1.767 39.849 38.000 0.138 0.000 1.228 85 I HN -0.244 nan 8.210 nan 0.000 0.443 86 W N 4.032 125.411 121.300 0.132 0.000 2.181 86 W HA 0.516 5.176 4.660 0.001 0.000 0.335 86 W C -0.345 176.214 176.519 0.067 0.000 1.310 86 W CA 0.727 58.152 57.345 0.132 0.000 1.226 86 W CB 0.889 30.535 29.460 0.309 0.000 1.155 86 W HN 0.778 nan 8.180 nan 0.000 0.565 87 T N 4.742 118.691 114.554 -1.009 0.000 2.906 87 T HA 0.553 4.903 4.350 0.001 0.000 0.295 87 T C -2.620 170.944 174.700 -1.893 0.000 1.061 87 T CA -2.140 59.226 62.100 -1.222 0.000 1.000 87 T CB 1.711 70.254 68.868 -0.541 0.000 1.103 87 T HN 0.362 nan 8.240 nan 0.000 0.486 88 P HA 0.215 nan 4.420 nan 0.000 0.275 88 P C -0.316 176.756 177.300 -0.380 0.000 1.228 88 P CA -0.180 62.342 63.100 -0.963 0.000 0.786 88 P CB 0.610 31.981 31.700 -0.548 0.000 0.927 89 D N 2.674 123.022 120.400 -0.087 0.000 3.038 89 D HA 0.042 4.683 4.640 0.001 0.000 0.243 89 D C 0.223 176.620 176.300 0.161 0.000 1.245 89 D CA -0.295 53.741 54.000 0.060 0.000 0.871 89 D CB -0.519 40.385 40.800 0.174 0.000 1.089 89 D HN 0.084 nan 8.370 nan 0.000 0.464 90 I N 1.287 121.925 120.570 0.114 0.000 2.587 90 I HA 0.100 4.271 4.170 0.001 0.000 0.284 90 I C 0.505 176.765 176.117 0.239 0.000 1.134 90 I CA 0.282 61.693 61.300 0.185 0.000 1.410 90 I CB 0.145 38.224 38.000 0.132 0.000 1.392 90 I HN -0.003 nan 8.210 nan 0.000 0.545 91 T N 5.153 119.886 114.554 0.297 0.000 2.912 91 T HA 0.598 4.948 4.350 0.001 0.000 0.299 91 T C 0.002 174.800 174.700 0.163 0.000 1.052 91 T CA -0.596 61.665 62.100 0.269 0.000 0.996 91 T CB 2.020 71.087 68.868 0.331 0.000 1.070 91 T HN 0.683 nan 8.240 nan 0.000 0.465 92 A N 1.658 124.486 122.820 0.013 0.000 2.450 92 A HA 0.423 4.744 4.320 0.001 0.000 0.255 92 A C 0.158 177.744 177.584 0.003 0.000 1.096 92 A CA -0.038 51.736 52.037 -0.439 0.000 0.778 92 A CB -0.082 18.649 19.000 -0.448 0.000 1.031 92 A HN 0.892 nan 8.150 nan 0.000 0.494 93 Y N 1.313 121.526 120.300 -0.145 0.000 2.523 93 Y HA 0.064 4.614 4.550 0.001 0.000 0.279 93 Y C 1.743 177.676 175.900 0.055 0.000 1.139 93 Y CA 0.617 58.759 58.100 0.070 0.000 1.296 93 Y CB -0.033 38.464 38.460 0.062 0.000 1.045 93 Y HN 0.732 nan 8.280 nan 0.000 0.538 94 S N -1.661 114.119 115.700 0.132 0.000 2.977 94 S HA 0.209 4.679 4.470 0.001 0.000 0.250 94 S C 0.223 174.902 174.600 0.131 0.000 1.005 94 S CA -0.474 57.804 58.200 0.130 0.000 1.081 94 S CB -0.585 62.700 63.200 0.142 0.000 1.018 94 S HN 0.137 nan 8.310 nan 0.000 0.539 95 S N 1.473 117.227 115.700 0.089 0.000 2.584 95 S HA 0.393 4.864 4.470 0.001 0.000 0.270 95 S C 0.973 175.619 174.600 0.076 0.000 1.346 95 S CA 0.400 58.661 58.200 0.101 0.000 1.018 95 S CB 0.833 64.068 63.200 0.059 0.000 0.899 95 S HN 0.673 nan 8.310 nan 0.000 0.542 96 T N -1.646 112.949 114.554 0.068 0.000 3.043 96 T HA 0.403 4.753 4.350 0.001 0.000 0.272 96 T C 0.381 175.094 174.700 0.022 0.000 0.990 96 T CA -0.549 61.571 62.100 0.034 0.000 0.897 96 T CB -0.121 68.758 68.868 0.018 0.000 1.111 96 T HN 0.671 nan 8.240 nan 0.000 0.529 97 R N 0.906 121.423 120.500 0.028 0.000 2.739 97 R HA 0.530 4.871 4.340 0.001 0.000 0.271 97 R C -3.179 173.129 176.300 0.013 0.000 1.010 97 R CA -2.018 54.091 56.100 0.015 0.000 0.897 97 R CB 1.103 31.414 30.300 0.018 0.000 1.236 97 R HN 0.031 nan 8.270 nan 0.000 0.466 98 P HA 0.001 nan 4.420 nan 0.000 0.266 98 P C -0.368 176.940 177.300 0.013 0.000 1.195 98 P CA -0.225 62.872 63.100 -0.006 0.000 0.768 98 P CB 0.447 32.137 31.700 -0.015 0.000 0.838 99 V N 3.838 123.766 119.914 0.024 0.000 2.788 99 V HA -0.070 4.050 4.120 0.001 0.000 0.307 99 V C 0.724 176.826 176.094 0.013 0.000 1.069 99 V CA 0.582 62.905 62.300 0.039 0.000 1.173 99 V CB -0.077 31.790 31.823 0.072 0.000 0.925 99 V HN 0.511 nan 8.190 nan 0.000 0.492 100 Q N 2.937 122.735 119.800 -0.002 0.000 2.307 100 Q HA 0.479 4.820 4.340 0.001 0.000 0.262 100 Q C -0.934 175.049 176.000 -0.028 0.000 0.961 100 Q CA -0.607 55.187 55.803 -0.014 0.000 0.882 100 Q CB 2.141 30.869 28.738 -0.016 0.000 1.264 100 Q HN 0.592 nan 8.270 nan 0.000 0.446 101 V N 4.835 124.739 119.914 -0.018 0.000 2.461 101 V HA 0.105 4.225 4.120 0.001 0.000 0.275 101 V C 0.723 176.799 176.094 -0.030 0.000 1.047 101 V CA 0.105 62.391 62.300 -0.022 0.000 0.955 101 V CB 0.901 32.726 31.823 0.003 0.000 0.988 101 V HN 0.789 nan 8.190 nan 0.000 0.471 102 L N 3.802 124.997 121.223 -0.047 0.000 2.664 102 L HA 0.250 4.590 4.340 0.001 0.000 0.233 102 L C 0.794 177.634 176.870 -0.049 0.000 1.113 102 L CA 0.183 54.998 54.840 -0.043 0.000 0.896 102 L CB 0.406 42.441 42.059 -0.040 0.000 1.163 102 L HN 0.766 nan 8.230 nan 0.000 0.497 103 S N -1.510 114.154 115.700 -0.060 0.000 2.634 103 S HA 0.696 5.166 4.470 0.001 0.000 0.296 103 S C -2.808 171.777 174.600 -0.026 0.000 1.104 103 S CA -1.526 56.631 58.200 -0.073 0.000 0.920 103 S CB 1.525 64.638 63.200 -0.145 0.000 1.111 103 S HN -0.235 nan 8.310 nan 0.000 0.493 104 P HA 0.178 nan 4.420 nan 0.000 0.266 104 P C -0.796 176.561 177.300 0.095 0.000 1.195 104 P CA -0.053 63.064 63.100 0.028 0.000 0.768 104 P CB 0.205 31.916 31.700 0.018 0.000 0.838 105 Q N 2.943 122.818 119.800 0.125 0.000 2.835 105 Q HA 0.342 4.683 4.340 0.001 0.000 0.235 105 Q C -0.200 175.892 176.000 0.154 0.000 1.313 105 Q CA 0.268 56.213 55.803 0.237 0.000 1.053 105 Q CB -0.207 28.625 28.738 0.157 0.000 1.443 105 Q HN 0.483 nan 8.270 nan 0.000 0.576 106 I N 0.302 121.007 120.570 0.225 0.000 2.619 106 I HA 0.672 4.843 4.170 0.001 0.000 0.292 106 I C -0.497 175.731 176.117 0.185 0.000 1.100 106 I CA -1.026 60.345 61.300 0.118 0.000 1.043 106 I CB 2.168 40.218 38.000 0.083 0.000 1.239 106 I HN 0.247 nan 8.210 nan 0.000 0.420 107 A N 5.111 127.970 122.820 0.065 0.000 2.387 107 A HA 0.917 5.238 4.320 0.001 0.000 0.303 107 A C -1.109 176.460 177.584 -0.024 0.000 1.145 107 A CA -0.634 51.440 52.037 0.062 0.000 0.801 107 A CB 1.847 20.792 19.000 -0.091 0.000 1.342 107 A HN 0.395 nan 8.150 nan 0.000 0.440 108 V N 1.007 120.872 119.914 -0.082 0.000 2.417 108 V HA 0.471 4.592 4.120 0.001 0.000 0.291 108 V C -0.540 175.391 176.094 -0.271 0.000 1.024 108 V CA -0.437 61.772 62.300 -0.151 0.000 0.861 108 V CB 1.354 33.118 31.823 -0.098 0.000 0.985 108 V HN 0.624 nan 8.190 nan 0.000 0.436 109 V N 3.983 123.634 119.914 -0.439 0.000 2.435 109 V HA 0.550 4.671 4.120 0.001 0.000 0.290 109 V C 0.298 176.217 176.094 -0.291 0.000 1.030 109 V CA -0.288 61.735 62.300 -0.463 0.000 0.881 109 V CB 1.960 33.375 31.823 -0.679 0.000 0.983 109 V HN 0.920 nan 8.190 nan 0.000 0.445 110 T N 2.139 116.555 114.554 -0.229 0.000 2.918 110 T HA 0.310 4.660 4.350 0.001 0.000 0.286 110 T C 1.103 175.406 174.700 -0.661 0.000 1.026 110 T CA -0.110 61.833 62.100 -0.263 0.000 1.031 110 T CB 1.188 69.888 68.868 -0.280 0.000 1.046 110 T HN 0.998 nan 8.240 nan 0.000 0.479 111 H N 0.684 119.108 119.070 -1.076 0.000 2.489 111 H HA -0.092 4.465 4.556 0.001 0.000 0.295 111 H C 1.358 176.114 175.328 -0.952 0.000 1.082 111 H CA 1.837 56.729 56.048 -1.928 0.000 1.295 111 H CB -0.129 28.708 29.762 -1.542 0.000 1.380 111 H HN 0.543 nan 8.280 nan 0.000 0.548 112 D N -0.388 119.387 120.400 -1.042 0.000 2.349 112 D HA 0.066 4.707 4.640 0.001 0.000 0.224 112 D C 1.712 177.794 176.300 -0.364 0.000 1.029 112 D CA 0.560 54.194 54.000 -0.610 0.000 0.879 112 D CB -0.367 40.092 40.800 -0.568 0.000 0.906 112 D HN 0.665 nan 8.370 nan 0.000 0.528 113 G N 0.154 108.743 108.800 -0.351 0.000 2.175 113 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 113 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 113 G C 0.315 175.085 174.900 -0.217 0.000 0.982 113 G CA 0.283 45.270 45.100 -0.187 0.000 0.641 113 G HN 0.798 nan 8.290 nan 0.000 0.527 114 S N -0.653 114.875 115.700 -0.286 0.000 2.580 114 S HA 0.732 5.203 4.470 0.001 0.000 0.274 114 S C 0.011 174.369 174.600 -0.404 0.000 1.329 114 S CA -0.160 57.850 58.200 -0.316 0.000 1.036 114 S CB 2.645 65.683 63.200 -0.271 0.000 0.919 114 S HN 1.095 nan 8.310 nan 0.000 0.515 115 V N 3.691 123.232 119.914 -0.622 0.000 2.656 115 V HA 0.547 4.668 4.120 0.001 0.000 0.307 115 V C -0.349 175.324 176.094 -0.702 0.000 1.051 115 V CA -0.681 61.155 62.300 -0.774 0.000 0.893 115 V CB 1.749 32.787 31.823 -1.308 0.000 0.999 115 V HN 1.026 nan 8.190 nan 0.000 0.426 116 M N 5.103 124.455 119.600 -0.414 0.000 2.259 116 M HA 0.649 5.130 4.480 0.001 0.000 0.304 116 M C -2.194 174.080 176.300 -0.044 0.000 1.019 116 M CA -0.572 54.592 55.300 -0.226 0.000 0.922 116 M CB 1.834 34.348 32.600 -0.143 0.000 1.600 116 M HN 0.673 nan 8.290 nan 0.000 0.433 117 F N 6.770 126.637 119.950 -0.138 0.000 2.557 117 F HA 0.575 5.103 4.527 0.001 0.000 0.316 117 F C -1.629 174.165 175.800 -0.009 0.000 1.141 117 F CA -1.180 56.803 58.000 -0.029 0.000 0.922 117 F CB 1.274 40.346 39.000 0.121 0.000 1.194 117 F HN 0.362 nan 8.300 nan 0.000 0.443 118 I N 7.945 128.270 120.570 -0.409 0.000 2.750 118 I HA 0.236 4.407 4.170 0.001 0.000 0.279 118 I C -2.595 173.193 176.117 -0.549 0.000 1.206 118 I CA -1.764 59.290 61.300 -0.410 0.000 1.101 118 I CB 0.528 38.390 38.000 -0.229 0.000 1.431 118 I HN 0.295 nan 8.210 nan 0.000 0.551 119 P HA 0.268 nan 4.420 nan 0.000 0.276 119 P C -0.181 176.992 177.300 -0.212 0.000 1.243 119 P CA -0.072 62.738 63.100 -0.482 0.000 0.768 119 P CB 1.546 32.959 31.700 -0.478 0.000 0.856 120 A N 4.313 127.031 122.820 -0.170 0.000 2.331 120 A HA 0.433 4.753 4.320 0.001 0.000 0.283 120 A C -0.008 177.513 177.584 -0.105 0.000 1.142 120 A CA -0.283 51.731 52.037 -0.037 0.000 0.812 120 A CB 0.388 19.376 19.000 -0.020 0.000 1.074 120 A HN 0.595 nan 8.150 nan 0.000 0.497 121 Q N 0.543 120.198 119.800 -0.242 0.000 2.389 121 Q HA 0.442 4.782 4.340 0.001 0.000 0.277 121 Q C -0.815 174.932 176.000 -0.422 0.000 1.082 121 Q CA -0.733 54.878 55.803 -0.320 0.000 0.810 121 Q CB 2.932 31.472 28.738 -0.330 0.000 1.374 121 Q HN 0.781 nan 8.270 nan 0.000 0.422 122 R N 2.046 122.417 120.500 -0.215 0.000 2.294 122 R HA 0.518 4.859 4.340 0.001 0.000 0.319 122 R C -1.584 174.684 176.300 -0.055 0.000 0.984 122 R CA -0.549 55.464 56.100 -0.145 0.000 0.861 122 R CB 0.685 30.946 30.300 -0.065 0.000 1.104 122 R HN 0.513 nan 8.270 nan 0.000 0.451 123 L N 2.944 124.182 121.223 0.025 0.000 2.356 123 L HA 0.443 4.783 4.340 0.001 0.000 0.277 123 L C -1.177 175.822 176.870 0.215 0.000 0.996 123 L CA -0.001 54.936 54.840 0.162 0.000 0.822 123 L CB 2.339 44.599 42.059 0.333 0.000 1.256 123 L HN 0.522 nan 8.230 nan 0.000 0.413 124 S N 5.308 121.114 115.700 0.176 0.000 2.480 124 S HA 0.763 5.233 4.470 0.001 0.000 0.286 124 S C -0.716 174.037 174.600 0.255 0.000 1.180 124 S CA -0.334 57.971 58.200 0.174 0.000 1.075 124 S CB 0.463 63.706 63.200 0.071 0.000 0.996 124 S HN 0.529 nan 8.310 nan 0.000 0.487 125 F N -0.128 119.823 119.950 0.002 0.000 2.664 125 F HA 0.675 5.202 4.527 0.001 0.000 0.317 125 F C -0.891 174.905 175.800 -0.007 0.000 1.108 125 F CA -1.664 56.330 58.000 -0.011 0.000 0.957 125 F CB 1.038 40.018 39.000 -0.033 0.000 1.365 125 F HN 0.260 nan 8.300 nan 0.000 0.475 126 M N 3.014 122.560 119.600 -0.091 0.000 2.251 126 M HA 0.362 4.842 4.480 0.001 0.000 0.346 126 M C -0.907 175.195 176.300 -0.330 0.000 1.499 126 M CA -0.037 55.162 55.300 -0.167 0.000 1.128 126 M CB 0.504 33.103 32.600 -0.002 0.000 1.809 126 M HN 0.699 nan 8.290 nan 0.000 0.464 127 c N 3.935 122.306 118.600 -0.382 0.000 2.832 127 c HA 0.326 4.896 4.570 0.001 0.000 0.383 127 c C -1.284 172.712 174.090 -0.157 0.000 1.046 127 c CA -0.942 55.194 56.329 -0.322 0.000 1.242 127 c CB 1.382 43.494 42.510 -0.664 0.000 1.693 127 c HN 0.868 nan 8.230 nan 0.000 0.497 128 D N 6.738 127.096 120.400 -0.070 0.000 2.347 128 D HA 0.386 5.026 4.640 0.001 0.000 0.235 128 D C -1.338 174.941 176.300 -0.036 0.000 1.149 128 D CA -1.809 52.163 54.000 -0.047 0.000 0.850 128 D CB 1.604 42.384 40.800 -0.033 0.000 1.061 128 D HN 0.531 nan 8.370 nan 0.000 0.487 129 P HA 0.046 nan 4.420 nan 0.000 0.255 129 P C -0.075 177.171 177.300 -0.090 0.000 1.301 129 P CA -0.216 62.856 63.100 -0.046 0.000 0.817 129 P CB -0.137 31.577 31.700 0.023 0.000 1.259 130 T N 0.941 115.455 114.554 -0.065 0.000 2.866 130 T HA 0.271 4.621 4.350 0.001 0.000 0.293 130 T C 1.509 176.154 174.700 -0.091 0.000 1.005 130 T CA 1.656 63.721 62.100 -0.059 0.000 1.162 130 T CB -0.253 68.590 68.868 -0.041 0.000 0.968 130 T HN 0.397 nan 8.240 nan 0.000 0.530 131 G N 2.167 110.922 108.800 -0.075 0.000 2.175 131 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 131 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 131 G C 1.077 175.908 174.900 -0.115 0.000 0.982 131 G CA 0.184 45.232 45.100 -0.085 0.000 0.641 131 G HN 0.702 nan 8.290 nan 0.000 0.527 132 V N 1.974 121.806 119.914 -0.137 0.000 2.594 132 V HA -0.042 4.078 4.120 0.001 0.000 0.253 132 V C 2.087 178.179 176.094 -0.003 0.000 1.069 132 V CA 2.848 65.066 62.300 -0.137 0.000 1.082 132 V CB -0.162 31.613 31.823 -0.079 0.000 0.680 132 V HN 0.677 nan 8.190 nan 0.000 0.469 133 D N -0.142 120.264 120.400 0.009 0.000 2.370 133 D HA 0.087 4.727 4.640 0.001 0.000 0.230 133 D C 0.533 176.837 176.300 0.007 0.000 1.143 133 D CA 0.640 54.655 54.000 0.024 0.000 0.834 133 D CB -0.091 40.726 40.800 0.028 0.000 0.944 133 D HN 0.591 nan 8.370 nan 0.000 0.504 134 S N -1.744 113.951 115.700 -0.008 0.000 2.671 134 S HA 0.309 4.779 4.470 0.001 0.000 0.299 134 S C 0.926 175.524 174.600 -0.002 0.000 1.116 134 S CA -0.792 57.403 58.200 -0.007 0.000 0.912 134 S CB 2.604 65.793 63.200 -0.019 0.000 1.130 134 S HN -0.028 nan 8.310 nan 0.000 0.501 135 E N 0.792 120.999 120.200 0.012 0.000 2.097 135 E HA -0.229 4.121 4.350 0.001 0.000 0.196 135 E C 1.575 178.178 176.600 0.005 0.000 1.000 135 E CA 1.910 58.324 56.400 0.023 0.000 0.804 135 E CB -0.114 29.613 29.700 0.046 0.000 0.740 135 E HN 0.762 nan 8.360 nan 0.000 0.454 136 E N 0.183 120.377 120.200 -0.010 0.000 2.285 136 E HA 0.026 4.377 4.350 0.001 0.000 0.194 136 E C 1.262 177.830 176.600 -0.055 0.000 0.997 136 E CA 0.805 57.191 56.400 -0.024 0.000 0.845 136 E CB -0.384 29.302 29.700 -0.024 0.000 0.782 136 E HN 0.312 nan 8.360 nan 0.000 0.491 137 G N 1.285 110.039 108.800 -0.077 0.000 2.698 137 G HA2 -0.054 3.907 3.960 0.001 0.000 0.233 137 G HA3 -0.054 3.907 3.960 0.001 0.000 0.233 137 G C -0.234 174.520 174.900 -0.243 0.000 1.352 137 G CA 0.112 45.117 45.100 -0.159 0.000 0.879 137 G HN 0.751 nan 8.290 nan 0.000 0.567 138 A N -1.199 121.330 122.820 -0.485 0.000 2.311 138 A HA 0.942 5.263 4.320 0.001 0.000 0.334 138 A C 0.189 177.537 177.584 -0.393 0.000 1.139 138 A CA 0.606 52.336 52.037 -0.512 0.000 0.830 138 A CB 1.698 20.231 19.000 -0.779 0.000 1.234 138 A HN 1.623 nan 8.150 nan 0.000 0.483 139 T N 0.498 114.969 114.554 -0.139 0.000 2.881 139 T HA 0.567 4.917 4.350 0.001 0.000 0.290 139 T C -0.861 173.914 174.700 0.125 0.000 1.000 139 T CA -0.210 61.910 62.100 0.034 0.000 0.978 139 T CB 0.799 69.679 68.868 0.020 0.000 0.997 139 T HN 0.776 nan 8.240 nan 0.000 0.443 140 c N 1.945 120.698 118.600 0.255 0.000 3.154 140 c HA 1.034 5.604 4.570 0.001 0.000 0.312 140 c C -0.433 173.813 174.090 0.261 0.000 1.349 140 c CA -0.577 55.920 56.329 0.280 0.000 1.518 140 c CB 1.536 44.275 42.510 0.382 0.000 1.934 140 c HN 1.111 nan 8.230 nan 0.000 0.462 141 A N 0.297 123.286 122.820 0.282 0.000 2.594 141 A HA 0.863 5.183 4.320 0.001 0.000 0.295 141 A C -1.683 175.964 177.584 0.105 0.000 1.071 141 A CA -0.431 51.682 52.037 0.128 0.000 0.685 141 A CB 1.575 20.621 19.000 0.077 0.000 1.285 141 A HN 1.614 nan 8.150 nan 0.000 0.405 142 V N 1.700 121.539 119.914 -0.125 0.000 2.777 142 V HA 0.556 4.676 4.120 0.001 0.000 0.306 142 V C -1.143 174.768 176.094 -0.304 0.000 1.112 142 V CA -0.698 61.441 62.300 -0.268 0.000 0.917 142 V CB 1.952 33.373 31.823 -0.669 0.000 1.018 142 V HN 0.922 nan 8.190 nan 0.000 0.426 143 K N 5.504 125.739 120.400 -0.274 0.000 2.143 143 K HA 0.634 4.955 4.320 0.001 0.000 0.272 143 K C -1.487 174.724 176.600 -0.648 0.000 1.001 143 K CA -0.155 55.979 56.287 -0.254 0.000 0.915 143 K CB 1.572 34.028 32.500 -0.073 0.000 1.047 143 K HN 0.553 nan 8.250 nan 0.000 0.458 144 F N 0.115 119.827 119.950 -0.398 0.000 2.540 144 F HA 0.610 5.137 4.527 0.001 0.000 0.317 144 F C 0.621 176.161 175.800 -0.434 0.000 1.104 144 F CA -0.379 57.386 58.000 -0.393 0.000 0.913 144 F CB 2.596 41.570 39.000 -0.044 0.000 1.170 144 F HN 0.666 nan 8.300 nan 0.000 0.450 145 G N 0.336 108.982 108.800 -0.257 0.000 2.441 145 G HA2 0.366 4.326 3.960 0.001 0.000 0.294 145 G HA3 0.366 4.326 3.960 0.001 0.000 0.294 145 G C -1.589 173.511 174.900 0.334 0.000 1.393 145 G CA -0.904 44.231 45.100 0.059 0.000 0.796 145 G HN 0.599 nan 8.290 nan 0.000 0.494 146 S N -0.600 115.327 115.700 0.378 0.000 2.560 146 S HA 0.088 4.559 4.470 0.001 0.000 0.284 146 S C 1.031 175.940 174.600 0.514 0.000 1.327 146 S CA 0.069 58.526 58.200 0.427 0.000 1.055 146 S CB 0.234 63.687 63.200 0.421 0.000 0.868 146 S HN 0.564 nan 8.310 nan 0.000 0.506 147 W N 4.192 125.637 121.300 0.241 0.000 2.453 147 W HA -0.006 4.655 4.660 0.001 0.000 0.289 147 W C 1.373 177.914 176.519 0.036 0.000 1.215 147 W CA 1.412 58.832 57.345 0.126 0.000 1.297 147 W CB 0.085 29.590 29.460 0.074 0.000 1.113 147 W HN 0.725 nan 8.180 nan 0.000 0.551 148 V N -3.462 116.526 119.914 0.124 0.000 3.604 148 V HA 0.260 4.381 4.120 0.001 0.000 0.277 148 V C -0.456 175.540 176.094 -0.163 0.000 1.399 148 V CA -0.126 62.109 62.300 -0.108 0.000 1.034 148 V CB -0.780 30.938 31.823 -0.175 0.000 0.824 148 V HN -0.056 nan 8.190 nan 0.000 0.439 149 Y N 2.581 122.966 120.300 0.141 0.000 2.342 149 Y HA 0.714 5.265 4.550 0.001 0.000 0.334 149 Y C 1.117 177.074 175.900 0.096 0.000 1.067 149 Y CA -0.018 58.153 58.100 0.117 0.000 1.128 149 Y CB 1.688 40.227 38.460 0.131 0.000 1.200 149 Y HN 0.305 nan 8.280 nan 0.000 0.464 150 S N 0.640 116.422 115.700 0.137 0.000 2.661 150 S HA 0.301 4.771 4.470 0.001 0.000 0.265 150 S C 1.499 176.002 174.600 -0.162 0.000 1.225 150 S CA -0.239 57.798 58.200 -0.272 0.000 0.986 150 S CB 0.840 63.636 63.200 -0.672 0.000 1.008 150 S HN 0.918 nan 8.310 nan 0.000 0.565 151 G N -0.798 107.782 108.800 -0.367 0.000 2.559 151 G HA2 -0.011 3.949 3.960 0.001 0.000 0.216 151 G HA3 -0.011 3.949 3.960 0.001 0.000 0.216 151 G C 0.852 175.743 174.900 -0.015 0.000 1.126 151 G CA 0.052 45.041 45.100 -0.185 0.000 0.778 151 G HN 0.703 nan 8.290 nan 0.000 0.543 152 F N -0.147 119.742 119.950 -0.101 0.000 2.710 152 F HA 0.144 4.671 4.527 0.001 0.000 0.298 152 F C 2.455 178.241 175.800 -0.023 0.000 1.137 152 F CA 0.357 58.326 58.000 -0.053 0.000 1.444 152 F CB 0.483 39.450 39.000 -0.055 0.000 1.111 152 F HN 0.235 nan 8.300 nan 0.000 0.580 153 E N -0.181 120.119 120.200 0.168 0.000 2.354 153 E HA 0.248 4.598 4.350 0.001 0.000 0.203 153 E C 0.111 176.699 176.600 -0.020 0.000 0.841 153 E CA 0.311 56.758 56.400 0.079 0.000 1.046 153 E CB 0.990 30.799 29.700 0.182 0.000 1.040 153 E HN 0.123 nan 8.360 nan 0.000 0.504 154 I N 1.792 122.379 120.570 0.028 0.000 2.439 154 I HA 0.250 4.420 4.170 0.001 0.000 0.285 154 I C -0.987 175.168 176.117 0.065 0.000 1.021 154 I CA -0.860 60.455 61.300 0.025 0.000 1.091 154 I CB 1.665 39.694 38.000 0.047 0.000 1.242 154 I HN -0.026 nan 8.210 nan 0.000 0.439 155 D N 6.500 126.937 120.400 0.062 0.000 2.229 155 D HA 0.604 5.244 4.640 0.001 0.000 0.249 155 D C -0.822 175.523 176.300 0.076 0.000 1.027 155 D CA -0.072 53.968 54.000 0.066 0.000 0.923 155 D CB 1.516 42.355 40.800 0.064 0.000 1.174 155 D HN 0.282 nan 8.370 nan 0.000 0.443 156 L N 1.661 122.928 121.223 0.074 0.000 2.333 156 L HA 0.567 4.908 4.340 0.001 0.000 0.269 156 L C 0.094 177.001 176.870 0.061 0.000 1.010 156 L CA -0.913 53.972 54.840 0.075 0.000 0.818 156 L CB 1.784 43.892 42.059 0.081 0.000 1.306 156 L HN 0.424 nan 8.230 nan 0.000 0.430 157 K N -0.368 120.064 120.400 0.053 0.000 2.512 157 K HA 0.750 5.070 4.320 0.001 0.000 0.263 157 K C -1.138 175.479 176.600 0.027 0.000 0.966 157 K CA -0.737 55.574 56.287 0.040 0.000 0.851 157 K CB 2.239 34.762 32.500 0.037 0.000 1.395 157 K HN 0.577 nan 8.250 nan 0.000 0.440 158 T N -1.778 112.789 114.554 0.022 0.000 2.912 158 T HA 0.295 4.646 4.350 0.001 0.000 0.288 158 T C -0.109 174.595 174.700 0.007 0.000 1.030 158 T CA -0.706 61.399 62.100 0.009 0.000 1.020 158 T CB 1.491 70.370 68.868 0.019 0.000 1.056 158 T HN 0.522 nan 8.240 nan 0.000 0.480 159 D N 0.468 120.867 120.400 -0.002 0.000 2.249 159 D HA 0.126 4.766 4.640 0.001 0.000 0.205 159 D C 0.758 177.060 176.300 0.003 0.000 0.962 159 D CA 1.091 55.090 54.000 -0.001 0.000 0.860 159 D CB 0.420 41.215 40.800 -0.008 0.000 0.955 159 D HN 0.686 nan 8.370 nan 0.000 0.505 160 T N -0.779 113.778 114.554 0.006 0.000 2.894 160 T HA 0.186 4.537 4.350 0.001 0.000 0.309 160 T C -0.934 173.775 174.700 0.016 0.000 1.208 160 T CA -0.707 61.399 62.100 0.010 0.000 1.016 160 T CB 1.670 70.543 68.868 0.008 0.000 1.192 160 T HN -0.376 nan 8.240 nan 0.000 0.491 161 D N 1.679 122.089 120.400 0.017 0.000 2.340 161 D HA 0.122 4.762 4.640 0.001 0.000 0.220 161 D C 0.203 176.514 176.300 0.018 0.000 1.039 161 D CA 0.380 54.393 54.000 0.021 0.000 0.866 161 D CB 0.399 41.211 40.800 0.020 0.000 0.913 161 D HN 0.362 nan 8.370 nan 0.000 0.523 162 Q N 0.890 120.699 119.800 0.016 0.000 2.322 162 Q HA 0.230 4.570 4.340 0.001 0.000 0.256 162 Q C -0.018 175.993 176.000 0.019 0.000 0.960 162 Q CA -0.456 55.355 55.803 0.012 0.000 0.934 162 Q CB 2.074 30.817 28.738 0.009 0.000 1.200 162 Q HN -0.058 nan 8.270 nan 0.000 0.435 163 V N 2.677 122.602 119.914 0.018 0.000 2.673 163 V HA -0.087 4.034 4.120 0.001 0.000 0.303 163 V C 0.592 176.702 176.094 0.027 0.000 1.046 163 V CA -0.001 62.318 62.300 0.032 0.000 1.126 163 V CB 0.663 32.490 31.823 0.007 0.000 0.934 163 V HN 0.630 nan 8.190 nan 0.000 0.487 164 D N 4.204 124.628 120.400 0.040 0.000 2.338 164 D HA 0.151 4.791 4.640 0.001 0.000 0.255 164 D C 0.470 176.796 176.300 0.044 0.000 1.237 164 D CA 0.220 54.242 54.000 0.036 0.000 0.883 164 D CB 0.819 41.641 40.800 0.037 0.000 1.087 164 D HN 0.461 nan 8.370 nan 0.000 0.485 165 L N 2.829 124.076 121.223 0.041 0.000 2.728 165 L HA 0.024 4.365 4.340 0.001 0.000 0.238 165 L C 2.111 179.037 176.870 0.093 0.000 1.143 165 L CA -0.058 54.821 54.840 0.065 0.000 0.937 165 L CB 0.059 42.120 42.059 0.004 0.000 1.225 165 L HN 0.340 nan 8.230 nan 0.000 0.507 166 S N -1.676 114.062 115.700 0.064 0.000 2.447 166 S HA -0.091 4.379 4.470 0.001 0.000 0.233 166 S C 1.560 176.202 174.600 0.070 0.000 1.006 166 S CA 1.017 59.254 58.200 0.060 0.000 0.957 166 S CB -0.115 63.111 63.200 0.044 0.000 0.773 166 S HN 0.299 nan 8.310 nan 0.000 0.507 167 S N 0.112 115.851 115.700 0.065 0.000 2.568 167 S HA 0.316 4.786 4.470 0.001 0.000 0.232 167 S C -0.218 174.417 174.600 0.059 0.000 0.975 167 S CA -0.726 57.499 58.200 0.043 0.000 0.949 167 S CB -0.292 62.898 63.200 -0.017 0.000 0.829 167 S HN 0.627 nan 8.310 nan 0.000 0.479 168 Y N 2.679 122.985 120.300 0.009 0.000 2.526 168 Y HA 0.127 4.677 4.550 0.001 0.000 0.330 168 Y C 0.134 176.091 175.900 0.094 0.000 1.156 168 Y CA -0.848 57.275 58.100 0.039 0.000 1.419 168 Y CB 0.115 38.594 38.460 0.031 0.000 1.250 168 Y HN 0.290 nan 8.280 nan 0.000 0.540 169 Y N 6.396 126.336 120.300 -0.599 0.000 2.745 169 Y HA 0.175 4.725 4.550 0.001 0.000 0.335 169 Y C 0.962 176.764 175.900 -0.162 0.000 1.212 169 Y CA -0.347 57.542 58.100 -0.351 0.000 1.535 169 Y CB 0.414 38.648 38.460 -0.377 0.000 1.220 169 Y HN 0.786 nan 8.280 nan 0.000 0.531 170 A N 3.595 126.224 122.820 -0.317 0.000 2.121 170 A HA -0.067 4.253 4.320 0.001 0.000 0.218 170 A C 1.679 178.999 177.584 -0.441 0.000 1.154 170 A CA 1.556 53.446 52.037 -0.246 0.000 0.679 170 A CB -0.238 18.692 19.000 -0.117 0.000 0.795 170 A HN 0.621 nan 8.150 nan 0.000 0.458 171 S N -0.415 114.650 115.700 -1.058 0.000 2.664 171 S HA 0.221 4.691 4.470 0.001 0.000 0.245 171 S C 0.500 174.710 174.600 -0.650 0.000 1.019 171 S CA -0.071 57.660 58.200 -0.781 0.000 0.996 171 S CB -0.032 62.826 63.200 -0.570 0.000 0.878 171 S HN 0.505 nan 8.310 nan 0.000 0.493 172 S N 1.801 117.187 115.700 -0.523 0.000 2.566 172 S HA 0.083 4.553 4.470 0.001 0.000 0.280 172 S C 1.422 176.004 174.600 -0.029 0.000 1.343 172 S CA -0.157 58.031 58.200 -0.020 0.000 1.036 172 S CB 0.414 63.671 63.200 0.095 0.000 0.866 172 S HN 0.204 nan 8.310 nan 0.000 0.526 173 K N 2.138 122.501 120.400 -0.062 0.000 2.280 173 K HA -0.045 4.276 4.320 0.001 0.000 0.202 173 K C -0.338 175.939 176.600 -0.538 0.000 1.047 173 K CA 1.206 57.285 56.287 -0.347 0.000 0.942 173 K CB -0.276 31.906 32.500 -0.530 0.000 0.739 173 K HN 0.665 nan 8.250 nan 0.000 0.457 174 Y N 1.251 121.664 120.300 0.190 0.000 2.376 174 Y HA 0.173 4.724 4.550 0.001 0.000 0.340 174 Y C 0.224 176.284 175.900 0.267 0.000 0.965 174 Y CA -1.351 56.898 58.100 0.249 0.000 1.078 174 Y CB 1.360 40.011 38.460 0.319 0.000 1.193 174 Y HN -0.014 nan 8.280 nan 0.000 0.452 175 E N 2.746 123.129 120.200 0.305 0.000 2.242 175 E HA 0.493 4.844 4.350 0.001 0.000 0.275 175 E C -0.974 175.678 176.600 0.086 0.000 1.002 175 E CA -0.809 55.693 56.400 0.170 0.000 0.841 175 E CB 1.459 31.217 29.700 0.096 0.000 1.109 175 E HN 0.361 nan 8.360 nan 0.000 0.394 176 I N 3.721 124.201 120.570 -0.151 0.000 2.342 176 I HA 0.047 4.217 4.170 0.001 0.000 0.291 176 I C 1.032 177.109 176.117 -0.065 0.000 1.010 176 I CA -0.355 60.846 61.300 -0.165 0.000 1.308 176 I CB 0.748 38.490 38.000 -0.429 0.000 1.400 176 I HN 0.791 nan 8.210 nan 0.000 0.488 177 L N 4.259 125.483 121.223 0.003 0.000 2.168 177 L HA 0.039 4.379 4.340 0.001 0.000 0.203 177 L C 0.766 177.629 176.870 -0.011 0.000 1.078 177 L CA 0.724 55.565 54.840 0.001 0.000 0.780 177 L CB -0.131 41.938 42.059 0.015 0.000 0.939 177 L HN 0.810 nan 8.230 nan 0.000 0.451 178 S N -1.376 114.321 115.700 -0.005 0.000 2.567 178 S HA 0.783 5.253 4.470 0.001 0.000 0.270 178 S C -1.074 173.517 174.600 -0.014 0.000 1.152 178 S CA -0.439 57.754 58.200 -0.013 0.000 0.835 178 S CB 2.435 65.634 63.200 -0.001 0.000 1.115 178 S HN 0.097 nan 8.310 nan 0.000 0.459 179 A N 1.377 124.182 122.820 -0.025 0.000 2.466 179 A HA 0.824 5.144 4.320 0.001 0.000 0.284 179 A C -0.285 177.285 177.584 -0.025 0.000 1.049 179 A CA -0.274 51.743 52.037 -0.033 0.000 0.760 179 A CB 1.037 20.001 19.000 -0.060 0.000 1.274 179 A HN 1.759 nan 8.150 nan 0.000 0.412 180 T N -0.169 114.371 114.554 -0.023 0.000 2.924 180 T HA 0.773 5.124 4.350 0.001 0.000 0.291 180 T C -0.760 173.929 174.700 -0.018 0.000 1.045 180 T CA -0.667 61.427 62.100 -0.010 0.000 1.015 180 T CB 1.682 70.550 68.868 0.001 0.000 1.103 180 T HN 0.981 nan 8.240 nan 0.000 0.496 181 Q N 0.661 120.468 119.800 0.011 0.000 2.294 181 Q HA 0.580 4.920 4.340 0.001 0.000 0.264 181 Q C -1.545 174.483 176.000 0.046 0.000 0.992 181 Q CA -0.862 54.962 55.803 0.036 0.000 0.747 181 Q CB 1.646 30.450 28.738 0.110 0.000 1.262 181 Q HN 0.611 nan 8.270 nan 0.000 0.452 182 T N 2.144 116.725 114.554 0.044 0.000 2.841 182 T HA 0.365 4.716 4.350 0.001 0.000 0.285 182 T C -0.597 174.134 174.700 0.052 0.000 0.991 182 T CA -0.708 61.417 62.100 0.042 0.000 0.966 182 T CB 1.541 70.428 68.868 0.032 0.000 0.962 182 T HN 0.559 nan 8.240 nan 0.000 0.438 183 R N 2.751 123.282 120.500 0.051 0.000 2.522 183 R HA 0.175 4.516 4.340 0.001 0.000 0.284 183 R C -0.517 175.815 176.300 0.054 0.000 1.032 183 R CA 0.280 56.414 56.100 0.056 0.000 1.049 183 R CB 0.400 30.730 30.300 0.051 0.000 0.956 183 R HN 0.624 nan 8.270 nan 0.000 0.422 184 Q N 2.749 122.587 119.800 0.062 0.000 2.356 184 Q HA 0.371 4.711 4.340 0.001 0.000 0.270 184 Q C -1.351 174.686 176.000 0.061 0.000 1.058 184 Q CA -1.035 54.804 55.803 0.060 0.000 0.802 184 Q CB 3.036 31.813 28.738 0.065 0.000 1.303 184 Q HN 0.364 nan 8.270 nan 0.000 0.444 185 V N 2.988 122.931 119.914 0.048 0.000 2.370 185 V HA 0.295 4.415 4.120 0.001 0.000 0.283 185 V C -0.394 175.709 176.094 0.016 0.000 1.023 185 V CA -0.689 61.625 62.300 0.023 0.000 0.857 185 V CB 1.369 33.211 31.823 0.031 0.000 0.985 185 V HN 0.650 nan 8.190 nan 0.000 0.443 186 Q N 3.092 122.878 119.800 -0.025 0.000 2.342 186 Q HA 0.591 4.932 4.340 0.001 0.000 0.267 186 Q C -1.210 174.669 176.000 -0.202 0.000 1.038 186 Q CA -0.646 55.119 55.803 -0.063 0.000 0.832 186 Q CB 2.823 31.560 28.738 -0.002 0.000 1.323 186 Q HN 0.793 nan 8.270 nan 0.000 0.448 187 H N 0.104 119.075 119.070 -0.164 0.000 2.621 187 H HA 0.514 5.071 4.556 0.001 0.000 0.360 187 H C -1.147 173.932 175.328 -0.415 0.000 1.163 187 H CA -0.321 55.670 56.048 -0.093 0.000 1.194 187 H CB 1.268 31.005 29.762 -0.041 0.000 1.649 187 H HN 0.432 nan 8.280 nan 0.000 0.532 188 Y N 0.070 120.451 120.300 0.135 0.000 2.393 188 Y HA 0.130 4.680 4.550 0.001 0.000 0.341 188 Y C 1.477 177.410 175.900 0.055 0.000 0.988 188 Y CA -0.560 57.559 58.100 0.032 0.000 1.078 188 Y CB 2.017 40.424 38.460 -0.088 0.000 1.203 188 Y HN 0.782 nan 8.280 nan 0.000 0.453 189 S N -0.407 115.368 115.700 0.126 0.000 2.387 189 S HA -0.299 4.172 4.470 0.001 0.000 0.230 189 S C 1.958 176.609 174.600 0.085 0.000 1.035 189 S CA 1.618 59.864 58.200 0.078 0.000 1.014 189 S CB -1.244 61.983 63.200 0.044 0.000 0.836 189 S HN 0.937 nan 8.310 nan 0.000 0.466 190 C N 0.728 120.083 119.300 0.093 0.000 2.411 190 C HA 0.226 4.687 4.460 0.001 0.000 0.279 190 C C 1.215 176.258 174.990 0.089 0.000 1.288 190 C CA -1.012 58.048 59.018 0.071 0.000 1.764 190 C CB -2.069 25.701 27.740 0.049 0.000 1.974 190 C HN 0.644 nan 8.230 nan 0.000 0.498 191 C N 1.137 120.518 119.300 0.135 0.000 2.535 191 C HA 0.491 4.952 4.460 0.001 0.000 0.319 191 C C -0.975 174.129 174.990 0.190 0.000 1.171 191 C CA -0.642 58.472 59.018 0.159 0.000 1.394 191 C CB 1.612 29.469 27.740 0.195 0.000 1.990 191 C HN 0.351 nan 8.230 nan 0.000 0.466 192 P HA -0.058 nan 4.420 nan 0.000 0.222 192 P C 0.329 177.729 177.300 0.166 0.000 1.153 192 P CA 1.171 64.373 63.100 0.170 0.000 0.798 192 P CB 0.139 31.931 31.700 0.153 0.000 0.796 193 E N 2.606 122.826 120.200 0.032 0.000 2.373 193 E HA 0.166 4.516 4.350 0.001 0.000 0.267 193 E C -2.396 173.888 176.600 -0.527 0.000 1.032 193 E CA -2.367 53.783 56.400 -0.417 0.000 0.889 193 E CB -0.007 29.397 29.700 -0.493 0.000 0.984 193 E HN 0.189 nan 8.360 nan 0.000 0.425 194 P HA 0.178 nan 4.420 nan 0.000 0.277 194 P C -1.254 175.596 177.300 -0.751 0.000 1.240 194 P CA -0.235 62.383 63.100 -0.802 0.000 0.798 194 P CB 0.289 31.647 31.700 -0.571 0.000 0.979 195 Y N 1.084 121.223 120.300 -0.269 0.000 2.446 195 Y HA 0.433 4.984 4.550 0.001 0.000 0.345 195 Y C 0.441 176.332 175.900 -0.015 0.000 0.984 195 Y CA -0.846 57.214 58.100 -0.066 0.000 1.058 195 Y CB 1.707 40.209 38.460 0.070 0.000 1.220 195 Y HN 0.120 nan 8.280 nan 0.000 0.455 196 I N 2.961 123.629 120.570 0.164 0.000 2.509 196 I HA 0.377 4.547 4.170 0.001 0.000 0.293 196 I C -0.766 175.462 176.117 0.186 0.000 1.020 196 I CA -1.048 60.328 61.300 0.127 0.000 1.088 196 I CB 1.403 39.448 38.000 0.075 0.000 1.267 196 I HN 0.746 nan 8.210 nan 0.000 0.430 197 D N 3.803 124.293 120.400 0.149 0.000 2.579 197 D HA 0.608 5.248 4.640 0.001 0.000 0.257 197 D C -1.320 175.036 176.300 0.093 0.000 1.176 197 D CA -0.621 53.447 54.000 0.113 0.000 0.914 197 D CB 2.018 42.878 40.800 0.100 0.000 1.431 197 D HN 0.109 nan 8.370 nan 0.000 0.454 198 V N 1.087 121.062 119.914 0.101 0.000 2.384 198 V HA 0.431 4.551 4.120 0.001 0.000 0.287 198 V C -0.588 175.586 176.094 0.133 0.000 1.020 198 V CA -0.824 61.551 62.300 0.126 0.000 0.850 198 V CB 1.075 32.995 31.823 0.163 0.000 0.987 198 V HN 0.622 nan 8.190 nan 0.000 0.436 199 N N 4.197 122.944 118.700 0.078 0.000 2.439 199 N HA 0.325 5.065 4.740 0.001 0.000 0.249 199 N C -0.876 174.636 175.510 0.002 0.000 1.003 199 N CA -0.405 52.669 53.050 0.040 0.000 0.942 199 N CB 1.225 39.731 38.487 0.033 0.000 1.115 199 N HN 0.576 nan 8.380 nan 0.000 0.505 200 L N 5.313 126.503 121.223 -0.054 0.000 2.261 200 L HA 0.463 4.803 4.340 0.001 0.000 0.289 200 L C -1.199 175.594 176.870 -0.127 0.000 1.059 200 L CA -0.365 54.366 54.840 -0.182 0.000 0.816 200 L CB 0.670 42.468 42.059 -0.435 0.000 1.191 200 L HN 0.267 nan 8.230 nan 0.000 0.431 201 V N 6.187 126.059 119.914 -0.070 0.000 2.409 201 V HA 0.530 4.650 4.120 0.001 0.000 0.291 201 V C -0.375 175.722 176.094 0.005 0.000 1.020 201 V CA -0.640 61.654 62.300 -0.009 0.000 0.848 201 V CB 1.754 33.587 31.823 0.016 0.000 0.990 201 V HN 0.496 nan 8.190 nan 0.000 0.430 202 V N 4.824 124.777 119.914 0.065 0.000 2.487 202 V HA 0.487 4.608 4.120 0.001 0.000 0.298 202 V C -0.113 176.136 176.094 0.258 0.000 1.028 202 V CA -0.915 61.449 62.300 0.107 0.000 0.860 202 V CB 1.862 33.715 31.823 0.049 0.000 0.991 202 V HN 0.829 nan 8.190 nan 0.000 0.427 203 K N 5.522 126.040 120.400 0.195 0.000 2.265 203 K HA 0.704 5.024 4.320 0.001 0.000 0.267 203 K C -1.331 175.414 176.600 0.241 0.000 0.994 203 K CA -0.381 56.006 56.287 0.167 0.000 0.860 203 K CB 1.100 33.634 32.500 0.057 0.000 1.099 203 K HN 0.657 nan 8.250 nan 0.000 0.448 204 F N 1.399 121.349 119.950 -0.001 0.000 2.662 204 F HA 0.636 5.163 4.527 0.001 0.000 0.312 204 F C -1.193 174.647 175.800 0.066 0.000 1.113 204 F CA -1.252 56.761 58.000 0.022 0.000 0.951 204 F CB 1.201 40.215 39.000 0.023 0.000 1.344 204 F HN 0.501 nan 8.300 nan 0.000 0.462 205 R N 0.034 120.658 120.500 0.206 0.000 2.764 205 R HA 0.450 4.790 4.340 0.001 0.000 0.270 205 R C -1.701 174.783 176.300 0.306 0.000 1.014 205 R CA -1.045 55.138 56.100 0.139 0.000 0.904 205 R CB 1.755 32.080 30.300 0.041 0.000 1.236 205 R HN 0.764 nan 8.270 nan 0.000 0.466 206 E N 2.025 122.369 120.200 0.239 0.000 2.415 206 E HA -0.023 4.327 4.350 0.001 0.000 0.263 206 E C -0.383 176.245 176.600 0.047 0.000 0.995 206 E CA -0.034 56.433 56.400 0.111 0.000 0.915 206 E CB 0.867 30.602 29.700 0.058 0.000 0.951 206 E HN 0.259 nan 8.360 nan 0.000 0.449 207 R N 2.201 122.696 120.500 -0.009 0.000 2.449 207 R HA 0.198 4.538 4.340 0.001 0.000 0.296 207 R C -0.079 176.211 176.300 -0.017 0.000 1.047 207 R CA 0.189 56.288 56.100 -0.002 0.000 1.018 207 R CB 0.291 30.578 30.300 -0.021 0.000 0.962 207 R HN 0.536 nan 8.270 nan 0.000 0.428 213 F N 0.000 119.948 119.950 -0.003 0.000 2.286 213 F HA 0.000 4.527 4.527 0.001 0.000 0.279 213 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 213 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 213 F HN 0.000 nan 8.300 nan 0.000 0.574