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 1k6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTKLMTLQD ATGFFRDGMT IMVGGFMGIG TPSRLVEALL ESGVRDLTLI DATA SEQUENCE ANDTAFVDTG IGPLIVNGRV RKVIASHIGT NPETGRRMIS GEMDVVLVPQ DATA SEQUENCE GTLIEQIRCG GAGLGGFLTP TGVGTVXXEG KQTLTLDGKT WLLERPLRAD DATA SEQUENCE LALIRAHRCD TLGNLTYQLS ARNFNPLIAL AADITLVEPD ELVETGELQP DATA SEQUENCE DHIVTPGAVI DHIIVSQES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.803 123.214 120.400 0.018 0.000 4.418 2 K HA -0.081 4.250 4.320 0.019 0.000 0.285 2 K C -0.642 175.966 176.600 0.012 0.000 0.874 2 K CA 0.755 57.055 56.287 0.022 0.000 0.844 2 K CB -1.800 30.708 32.500 0.013 0.000 1.691 2 K HN 0.871 nan 8.250 nan 0.000 0.433 3 T N 1.067 115.637 114.554 0.026 0.000 2.902 3 T HA 0.194 4.556 4.350 0.019 0.000 0.280 3 T C 1.343 176.049 174.700 0.011 0.000 0.992 3 T CA -0.767 61.342 62.100 0.016 0.000 1.015 3 T CB 1.349 70.234 68.868 0.028 0.000 1.044 3 T HN 0.264 nan 8.240 nan 0.000 0.520 4 K N 0.074 120.461 120.400 -0.022 0.000 2.367 4 K HA 0.173 4.504 4.320 0.019 0.000 0.194 4 K C -0.138 176.485 176.600 0.037 0.000 1.027 4 K CA -0.182 56.063 56.287 -0.069 0.000 1.075 4 K CB 0.112 32.547 32.500 -0.107 0.000 0.845 4 K HN 0.183 nan 8.250 nan 0.000 0.529 5 L N 2.216 123.468 121.223 0.049 0.000 2.453 5 L HA 0.194 4.545 4.340 0.019 0.000 0.272 5 L C 0.061 176.989 176.870 0.095 0.000 1.182 5 L CA 0.897 55.772 54.840 0.057 0.000 0.858 5 L CB 0.067 42.146 42.059 0.034 0.000 1.120 5 L HN 0.222 nan 8.230 nan 0.000 0.474 6 M N 0.718 120.365 119.600 0.079 0.000 2.895 6 M HA 0.629 5.120 4.480 0.019 0.000 0.271 6 M C -0.606 175.721 176.300 0.045 0.000 1.174 6 M CA -0.803 54.543 55.300 0.076 0.000 0.816 6 M CB 2.136 34.800 32.600 0.107 0.000 1.647 6 M HN 0.412 nan 8.290 nan 0.000 0.506 7 T N -1.252 113.325 114.554 0.038 0.000 2.937 7 T HA 0.567 4.928 4.350 0.019 0.000 0.283 7 T C 0.752 175.470 174.700 0.029 0.000 1.012 7 T CA -1.007 61.111 62.100 0.030 0.000 0.997 7 T CB 1.270 70.154 68.868 0.027 0.000 1.136 7 T HN 0.763 nan 8.240 nan 0.000 0.551 8 L N 0.374 121.618 121.223 0.034 0.000 2.191 8 L HA -0.073 4.278 4.340 0.019 0.000 0.212 8 L C 2.987 179.888 176.870 0.052 0.000 1.103 8 L CA 1.320 56.188 54.840 0.048 0.000 0.769 8 L CB -0.451 41.641 42.059 0.056 0.000 0.908 8 L HN 0.779 nan 8.230 nan 0.000 0.438 9 Q N 0.319 120.143 119.800 0.040 0.000 2.119 9 Q HA -0.216 4.135 4.340 0.019 0.000 0.201 9 Q C 1.635 177.648 176.000 0.022 0.000 0.972 9 Q CA 1.820 57.644 55.803 0.035 0.000 0.847 9 Q CB -0.150 28.603 28.738 0.025 0.000 0.903 9 Q HN 0.416 nan 8.270 nan 0.000 0.433 10 D N 0.004 120.418 120.400 0.023 0.000 2.178 10 D HA -0.085 4.566 4.640 0.019 0.000 0.202 10 D C 1.615 177.947 176.300 0.053 0.000 0.974 10 D CA 1.162 55.178 54.000 0.026 0.000 0.841 10 D CB -0.219 40.615 40.800 0.055 0.000 0.953 10 D HN 0.435 nan 8.370 nan 0.000 0.478 11 A N 0.939 123.768 122.820 0.014 0.000 1.948 11 A HA -0.216 4.115 4.320 0.019 0.000 0.220 11 A C 2.358 179.723 177.584 -0.365 0.000 1.177 11 A CA 2.109 54.080 52.037 -0.109 0.000 0.636 11 A CB -1.036 17.932 19.000 -0.052 0.000 0.815 11 A HN 0.200 nan 8.150 nan 0.000 0.449 12 T N -0.114 114.349 114.554 -0.151 0.000 2.737 12 T HA -0.141 4.220 4.350 0.019 0.000 0.269 12 T C 1.858 176.431 174.700 -0.212 0.000 1.040 12 T CA 1.547 63.590 62.100 -0.095 0.000 1.142 12 T CB -0.668 68.236 68.868 0.059 0.000 0.861 12 T HN 0.646 nan 8.240 nan 0.000 0.456 13 G N 0.015 108.693 108.800 -0.203 0.000 2.498 13 G HA2 -0.096 3.875 3.960 0.019 0.000 0.219 13 G HA3 -0.096 3.875 3.960 0.019 0.000 0.219 13 G C 0.922 175.568 174.900 -0.423 0.000 1.119 13 G CA 0.147 45.072 45.100 -0.292 0.000 0.766 13 G HN 0.511 nan 8.290 nan 0.000 0.552 14 F N -0.379 119.267 119.950 -0.507 0.000 2.765 14 F HA 0.398 4.937 4.527 0.020 0.000 0.302 14 F C 0.140 175.795 175.800 -0.242 0.000 1.111 14 F CA -0.826 56.929 58.000 -0.408 0.000 1.359 14 F CB 0.149 38.869 39.000 -0.466 0.000 1.097 14 F HN -0.128 nan 8.300 nan 0.000 0.577 15 F N 1.792 121.824 119.950 0.138 0.000 2.404 15 F HA 0.569 5.106 4.527 0.018 0.000 0.339 15 F C 0.445 176.273 175.800 0.046 0.000 1.105 15 F CA -1.705 56.348 58.000 0.088 0.000 1.087 15 F CB 0.769 39.812 39.000 0.073 0.000 1.143 15 F HN -0.116 nan 8.300 nan 0.000 0.491 16 R N 0.298 120.943 120.500 0.242 0.000 2.668 16 R HA 0.493 4.844 4.340 0.019 0.000 0.272 16 R C -1.686 174.673 176.300 0.098 0.000 1.019 16 R CA -1.049 55.129 56.100 0.129 0.000 0.894 16 R CB 1.381 31.733 30.300 0.085 0.000 1.228 16 R HN 0.319 nan 8.270 nan 0.000 0.460 17 D N 0.877 121.317 120.400 0.066 0.000 2.478 17 D HA 0.168 4.819 4.640 0.019 0.000 0.234 17 D C 1.362 177.688 176.300 0.042 0.000 1.154 17 D CA 2.178 56.205 54.000 0.045 0.000 0.874 17 D CB 0.607 41.426 40.800 0.032 0.000 1.198 17 D HN 0.833 nan 8.370 nan 0.000 0.455 18 G N 0.910 109.729 108.800 0.033 0.000 2.196 18 G HA2 -0.318 3.654 3.960 0.019 0.000 0.268 18 G HA3 -0.318 3.654 3.960 0.019 0.000 0.268 18 G C 0.610 175.533 174.900 0.039 0.000 0.975 18 G CA 0.995 46.113 45.100 0.031 0.000 0.648 18 G HN 0.639 nan 8.290 nan 0.000 0.538 19 M N -0.014 119.618 119.600 0.053 0.000 2.202 19 M HA 0.644 5.135 4.480 0.019 0.000 0.316 19 M C -0.067 176.267 176.300 0.056 0.000 1.138 19 M CA 0.248 55.587 55.300 0.065 0.000 1.151 19 M CB 0.705 33.364 32.600 0.099 0.000 1.422 19 M HN -0.016 nan 8.290 nan 0.000 0.471 20 T N 3.425 118.014 114.554 0.059 0.000 2.767 20 T HA 0.666 5.027 4.350 0.019 0.000 0.284 20 T C -0.328 174.411 174.700 0.065 0.000 0.973 20 T CA -0.420 61.712 62.100 0.053 0.000 0.996 20 T CB 0.306 69.204 68.868 0.050 0.000 0.927 20 T HN 0.532 nan 8.240 nan 0.000 0.456 21 I N 3.444 124.048 120.570 0.056 0.000 2.498 21 I HA 0.417 4.598 4.170 0.019 0.000 0.290 21 I C -0.247 175.907 176.117 0.062 0.000 1.032 21 I CA -0.790 60.549 61.300 0.065 0.000 1.073 21 I CB 2.045 40.074 38.000 0.048 0.000 1.251 21 I HN 0.386 nan 8.210 nan 0.000 0.426 22 M N 5.672 125.319 119.600 0.078 0.000 2.264 22 M HA 0.550 5.041 4.480 0.019 0.000 0.352 22 M C -0.970 175.386 176.300 0.092 0.000 1.173 22 M CA -0.652 54.705 55.300 0.094 0.000 1.075 22 M CB 1.922 34.584 32.600 0.104 0.000 1.621 22 M HN 0.255 nan 8.290 nan 0.000 0.457 23 V N 2.102 122.072 119.914 0.094 0.000 2.638 23 V HA 0.616 4.747 4.120 0.019 0.000 0.306 23 V C 0.426 176.575 176.094 0.092 0.000 1.052 23 V CA -0.977 61.368 62.300 0.075 0.000 0.885 23 V CB 1.675 33.515 31.823 0.029 0.000 0.999 23 V HN 1.005 nan 8.190 nan 0.000 0.424 24 G N 1.706 110.569 108.800 0.104 0.000 2.634 24 G HA2 0.606 4.577 3.960 0.019 0.000 0.255 24 G HA3 0.606 4.577 3.960 0.019 0.000 0.255 24 G C 0.241 175.175 174.900 0.057 0.000 1.205 24 G CA 0.210 45.382 45.100 0.121 0.000 0.884 24 G HN 1.797 nan 8.290 nan 0.000 0.549 25 G N -1.609 107.223 108.800 0.053 0.000 3.014 25 G HA2 0.339 4.310 3.960 0.019 0.000 0.683 25 G HA3 0.339 4.310 3.960 0.019 0.000 0.683 25 G C -1.039 173.844 174.900 -0.027 0.000 1.271 25 G CA -0.475 44.643 45.100 0.030 0.000 0.843 25 G HN 1.296 nan 8.290 nan 0.000 0.612 26 F N 5.298 125.189 119.950 -0.098 0.000 2.375 26 F HA 0.656 5.194 4.527 0.019 0.000 0.361 26 F C 1.008 176.761 175.800 -0.077 0.000 1.117 26 F CA -1.113 56.809 58.000 -0.130 0.000 1.037 26 F CB 0.959 39.905 39.000 -0.090 0.000 1.192 26 F HN 0.657 nan 8.300 nan 0.000 0.452 27 M N 5.254 124.518 119.600 -0.560 0.000 2.302 27 M HA -0.221 4.271 4.480 0.019 0.000 0.200 27 M C 1.160 177.454 176.300 -0.011 0.000 0.366 27 M CA 1.214 56.309 55.300 -0.341 0.000 0.440 27 M CB -2.225 30.177 32.600 -0.329 0.000 1.475 27 M HN 1.266 nan 8.290 nan 0.000 0.905 28 G N -0.607 108.183 108.800 -0.017 0.000 2.234 28 G HA2 -0.295 3.676 3.960 0.019 0.000 0.260 28 G HA3 -0.295 3.676 3.960 0.019 0.000 0.260 28 G C 0.227 175.173 174.900 0.076 0.000 0.987 28 G CA 0.282 45.415 45.100 0.054 0.000 0.625 28 G HN 0.586 nan 8.290 nan 0.000 0.532 29 I N 1.455 122.092 120.570 0.112 0.000 2.379 29 I HA 0.435 4.616 4.170 0.019 0.000 0.290 29 I C 1.573 177.758 176.117 0.113 0.000 1.063 29 I CA 1.164 62.538 61.300 0.123 0.000 1.351 29 I CB 0.702 38.806 38.000 0.173 0.000 1.410 29 I HN 0.876 nan 8.210 nan 0.000 0.505 30 G N 3.428 112.284 108.800 0.093 0.000 2.132 30 G HA2 -0.219 3.752 3.960 0.019 0.000 0.234 30 G HA3 -0.219 3.752 3.960 0.019 0.000 0.234 30 G C 0.264 175.222 174.900 0.096 0.000 0.989 30 G CA -0.261 44.901 45.100 0.103 0.000 0.676 30 G HN 0.542 nan 8.290 nan 0.000 0.522 31 T N 2.983 117.582 114.554 0.075 0.000 2.856 31 T HA 0.509 4.870 4.350 0.019 0.000 0.292 31 T C -1.903 172.836 174.700 0.066 0.000 0.980 31 T CA -0.609 61.527 62.100 0.060 0.000 1.091 31 T CB 1.944 70.836 68.868 0.039 0.000 0.936 31 T HN 0.135 nan 8.240 nan 0.000 0.503 32 P HA 0.141 nan 4.420 nan 0.000 0.244 32 P C 0.893 178.224 177.300 0.053 0.000 1.769 32 P CA -0.242 62.899 63.100 0.068 0.000 1.102 32 P CB 0.011 31.757 31.700 0.076 0.000 1.937 33 S N 3.391 119.119 115.700 0.047 0.000 2.400 33 S HA -0.209 4.272 4.470 0.019 0.000 0.232 33 S C 1.765 176.387 174.600 0.037 0.000 1.025 33 S CA 0.733 58.955 58.200 0.036 0.000 0.993 33 S CB -0.607 62.613 63.200 0.034 0.000 0.808 33 S HN 0.293 nan 8.310 nan 0.000 0.478 34 R N 0.831 121.358 120.500 0.045 0.000 2.073 34 R HA 0.226 4.577 4.340 0.019 0.000 0.229 34 R C 2.383 178.723 176.300 0.066 0.000 1.120 34 R CA 1.247 57.377 56.100 0.050 0.000 0.967 34 R CB -0.616 29.713 30.300 0.049 0.000 0.862 34 R HN 0.369 nan 8.270 nan 0.000 0.436 35 L N 0.381 121.650 121.223 0.076 0.000 2.093 35 L HA -0.149 4.202 4.340 0.019 0.000 0.208 35 L C 2.338 179.247 176.870 0.065 0.000 1.085 35 L CA 0.882 55.792 54.840 0.118 0.000 0.755 35 L CB -0.329 41.804 42.059 0.123 0.000 0.904 35 L HN 0.030 nan 8.230 nan 0.000 0.435 36 V N -0.131 119.795 119.914 0.019 0.000 2.407 36 V HA -0.312 3.819 4.120 0.019 0.000 0.248 36 V C 2.438 178.507 176.094 -0.041 0.000 1.055 36 V CA 1.986 64.265 62.300 -0.036 0.000 1.049 36 V CB -0.390 31.422 31.823 -0.018 0.000 0.662 36 V HN 0.494 nan 8.190 nan 0.000 0.455 37 E N 0.056 120.258 120.200 0.003 0.000 2.072 37 E HA -0.197 4.164 4.350 0.019 0.000 0.191 37 E C 2.273 178.888 176.600 0.025 0.000 0.985 37 E CA 1.240 57.647 56.400 0.010 0.000 0.801 37 E CB -0.244 29.472 29.700 0.026 0.000 0.750 37 E HN 0.567 nan 8.360 nan 0.000 0.452 38 A N 0.990 123.854 122.820 0.074 0.000 1.902 38 A HA -0.182 4.149 4.320 0.019 0.000 0.217 38 A C 2.127 179.788 177.584 0.127 0.000 1.181 38 A CA 1.322 53.458 52.037 0.165 0.000 0.623 38 A CB -0.669 18.504 19.000 0.288 0.000 0.818 38 A HN 0.387 nan 8.150 nan 0.000 0.443 39 L N -0.778 120.349 121.223 -0.161 0.000 2.046 39 L HA -0.121 4.230 4.340 0.019 0.000 0.208 39 L C 2.230 178.943 176.870 -0.262 0.000 1.077 39 L CA 2.079 56.523 54.840 -0.660 0.000 0.747 39 L CB -0.658 40.918 42.059 -0.805 0.000 0.896 39 L HN 0.356 nan 8.230 nan 0.000 0.432 40 L N -0.167 120.975 121.223 -0.135 0.000 2.017 40 L HA -0.193 4.158 4.340 0.019 0.000 0.208 40 L C 2.402 179.260 176.870 -0.021 0.000 1.073 40 L CA 1.864 56.663 54.840 -0.068 0.000 0.745 40 L CB -0.763 41.271 42.059 -0.042 0.000 0.894 40 L HN 0.423 nan 8.230 nan 0.000 0.432 41 E N -0.730 119.477 120.200 0.011 0.000 2.204 41 E HA -0.192 4.170 4.350 0.019 0.000 0.195 41 E C 2.143 178.778 176.600 0.059 0.000 0.990 41 E CA 1.202 57.624 56.400 0.038 0.000 0.821 41 E CB -0.266 29.466 29.700 0.054 0.000 0.750 41 E HN 0.728 nan 8.360 nan 0.000 0.477 42 S N -0.093 115.661 115.700 0.090 0.000 2.419 42 S HA -0.067 4.414 4.470 0.019 0.000 0.233 42 S C 1.884 176.532 174.600 0.079 0.000 1.016 42 S CA 0.898 59.181 58.200 0.138 0.000 0.974 42 S CB -0.285 63.090 63.200 0.291 0.000 0.786 42 S HN 0.429 nan 8.310 nan 0.000 0.492 43 G N 0.551 109.373 108.800 0.037 0.000 2.179 43 G HA2 -0.293 3.678 3.960 0.019 0.000 0.260 43 G HA3 -0.293 3.678 3.960 0.019 0.000 0.260 43 G C 0.277 175.189 174.900 0.019 0.000 0.977 43 G CA 0.339 45.453 45.100 0.022 0.000 0.641 43 G HN 1.657 nan 8.290 nan 0.000 0.533 44 V N -1.811 118.118 119.914 0.026 0.000 2.999 44 V HA 0.719 4.850 4.120 0.019 0.000 0.307 44 V C 0.687 176.782 176.094 0.000 0.000 1.084 44 V CA 0.048 62.364 62.300 0.028 0.000 1.155 44 V CB 0.764 32.622 31.823 0.058 0.000 0.975 44 V HN 0.564 nan 8.190 nan 0.000 0.490 45 R N 0.545 121.050 120.500 0.008 0.000 3.045 45 R HA 0.471 4.822 4.340 0.019 0.000 0.245 45 R C -0.453 175.850 176.300 0.005 0.000 1.333 45 R CA -0.646 55.454 56.100 0.000 0.000 1.036 45 R CB 0.558 30.859 30.300 0.002 0.000 1.340 45 R HN 0.816 nan 8.270 nan 0.000 0.488 46 D N 0.869 121.270 120.400 0.002 0.000 2.751 46 D HA -0.162 4.489 4.640 0.019 0.000 0.233 46 D C -0.634 175.670 176.300 0.007 0.000 1.149 46 D CA 0.968 54.971 54.000 0.005 0.000 0.682 46 D CB -0.860 39.946 40.800 0.010 0.000 1.068 46 D HN 0.253 nan 8.370 nan 0.000 0.429 47 L N -0.153 121.070 121.223 0.000 0.000 2.439 47 L HA 0.286 4.637 4.340 0.019 0.000 0.261 47 L C 1.154 178.026 176.870 0.003 0.000 1.153 47 L CA 0.180 55.020 54.840 0.001 0.000 0.808 47 L CB 1.003 43.052 42.059 -0.018 0.000 1.126 47 L HN -0.171 nan 8.230 nan 0.000 0.460 48 T N 3.403 117.965 114.554 0.012 0.000 2.791 48 T HA 0.542 4.903 4.350 0.019 0.000 0.288 48 T C -0.307 174.403 174.700 0.016 0.000 0.999 48 T CA -0.417 61.691 62.100 0.014 0.000 0.952 48 T CB 0.698 69.579 68.868 0.022 0.000 0.938 48 T HN 0.252 nan 8.240 nan 0.000 0.444 49 L N 4.437 125.666 121.223 0.009 0.000 2.317 49 L HA 0.648 4.999 4.340 0.019 0.000 0.281 49 L C -0.448 176.437 176.870 0.025 0.000 1.024 49 L CA -0.991 53.856 54.840 0.011 0.000 0.810 49 L CB 1.664 43.718 42.059 -0.008 0.000 1.240 49 L HN 0.499 nan 8.230 nan 0.000 0.427 50 I N 2.691 123.289 120.570 0.047 0.000 2.389 50 I HA 0.742 4.923 4.170 0.019 0.000 0.288 50 I C -0.147 176.028 176.117 0.097 0.000 0.999 50 I CA -0.212 61.135 61.300 0.079 0.000 1.129 50 I CB 1.832 39.893 38.000 0.103 0.000 1.288 50 I HN 0.729 nan 8.210 nan 0.000 0.444 51 A N 4.335 127.194 122.820 0.067 0.000 2.599 51 A HA 0.369 4.700 4.320 0.019 0.000 0.290 51 A C 0.117 177.570 177.584 -0.219 0.000 1.101 51 A CA -0.651 51.366 52.037 -0.033 0.000 0.674 51 A CB 1.225 20.174 19.000 -0.084 0.000 1.277 51 A HN 0.668 nan 8.150 nan 0.000 0.419 52 N N -0.121 118.144 118.700 -0.726 0.000 2.166 52 N HA -0.051 4.700 4.740 0.019 0.000 0.186 52 N C 0.161 175.455 175.510 -0.360 0.000 1.019 52 N CA 2.465 55.020 53.050 -0.826 0.000 0.856 52 N CB 0.014 37.843 38.487 -1.097 0.000 0.993 52 N HN 0.853 nan 8.380 nan 0.000 0.426 53 D N -4.825 115.380 120.400 -0.325 0.000 2.692 53 D HA 0.161 4.812 4.640 0.019 0.000 0.303 53 D C -0.519 175.663 176.300 -0.196 0.000 1.278 53 D CA -0.529 53.330 54.000 -0.236 0.000 0.852 53 D CB 0.532 41.130 40.800 -0.337 0.000 1.375 53 D HN -0.004 nan 8.370 nan 0.000 0.453 54 T N -2.358 112.094 114.554 -0.170 0.000 3.186 54 T HA 0.574 4.935 4.350 0.019 0.000 0.257 54 T C 1.182 175.779 174.700 -0.171 0.000 1.029 54 T CA 0.278 62.295 62.100 -0.139 0.000 0.916 54 T CB -0.626 68.181 68.868 -0.102 0.000 1.041 54 T HN 1.094 nan 8.240 nan 0.000 0.562 55 A N 1.686 124.353 122.820 -0.255 0.000 5.395 55 A HA -0.112 4.219 4.320 0.019 0.000 0.332 55 A C -0.030 177.270 177.584 -0.473 0.000 1.754 55 A CA 1.170 53.015 52.037 -0.320 0.000 0.716 55 A CB -1.707 17.243 19.000 -0.083 0.000 1.411 55 A HN 0.585 nan 8.150 nan 0.000 0.398 56 F N -2.167 117.746 119.950 -0.061 0.000 2.557 56 F HA 0.484 5.021 4.527 0.018 0.000 0.336 56 F C 1.672 177.451 175.800 -0.034 0.000 1.058 56 F CA 0.001 57.976 58.000 -0.041 0.000 0.988 56 F CB 1.307 40.285 39.000 -0.035 0.000 1.275 56 F HN 0.677 nan 8.300 nan 0.000 0.488 57 V N -2.095 117.920 119.914 0.168 0.000 2.568 57 V HA -0.200 3.931 4.120 0.019 0.000 0.253 57 V C 0.793 176.927 176.094 0.068 0.000 1.072 57 V CA 2.132 64.480 62.300 0.080 0.000 1.084 57 V CB -0.471 31.389 31.823 0.060 0.000 0.676 57 V HN 0.767 nan 8.190 nan 0.000 0.469 58 D N 0.700 121.155 120.400 0.091 0.000 2.369 58 D HA 0.161 4.812 4.640 0.019 0.000 0.211 58 D C 1.098 177.432 176.300 0.056 0.000 1.077 58 D CA 1.070 55.101 54.000 0.052 0.000 0.842 58 D CB 0.837 41.652 40.800 0.025 0.000 0.947 58 D HN 0.782 nan 8.370 nan 0.000 0.509 59 T N -3.880 110.733 114.554 0.098 0.000 2.858 59 T HA 0.582 4.943 4.350 0.019 0.000 0.285 59 T C 0.984 175.718 174.700 0.057 0.000 1.052 59 T CA -0.135 62.016 62.100 0.086 0.000 1.009 59 T CB 2.522 71.473 68.868 0.139 0.000 1.241 59 T HN 0.088 nan 8.240 nan 0.000 0.542 60 G N 1.329 110.151 108.800 0.037 0.000 2.614 60 G HA2 -0.290 3.681 3.960 0.019 0.000 0.303 60 G HA3 -0.290 3.681 3.960 0.019 0.000 0.303 60 G C 0.831 175.724 174.900 -0.011 0.000 1.270 60 G CA 0.728 45.828 45.100 0.000 0.000 0.988 60 G HN 1.823 nan 8.290 nan 0.000 0.551 61 I N -0.210 120.340 120.570 -0.032 0.000 3.810 61 I HA 0.453 4.635 4.170 0.019 0.000 0.322 61 I C 2.150 178.249 176.117 -0.031 0.000 1.288 61 I CA 0.958 62.237 61.300 -0.035 0.000 1.143 61 I CB -0.507 37.467 38.000 -0.044 0.000 1.012 61 I HN 0.621 nan 8.210 nan 0.000 0.423 62 G N 2.920 111.708 108.800 -0.019 0.000 2.476 62 G HA2 -0.175 3.796 3.960 0.019 0.000 0.218 62 G HA3 -0.175 3.796 3.960 0.019 0.000 0.218 62 G C -0.465 174.431 174.900 -0.007 0.000 1.164 62 G CA 1.138 46.232 45.100 -0.009 0.000 0.768 62 G HN 0.387 nan 8.290 nan 0.000 0.560 63 P HA -0.044 nan 4.420 nan 0.000 0.216 63 P C 2.030 179.319 177.300 -0.019 0.000 1.150 63 P CA 0.703 63.799 63.100 -0.007 0.000 0.837 63 P CB -0.112 31.585 31.700 -0.006 0.000 0.786 64 L N -1.621 119.584 121.223 -0.031 0.000 2.046 64 L HA -0.160 4.191 4.340 0.019 0.000 0.208 64 L C 2.390 179.242 176.870 -0.031 0.000 1.077 64 L CA 1.367 56.183 54.840 -0.041 0.000 0.747 64 L CB -0.778 41.247 42.059 -0.057 0.000 0.896 64 L HN -0.056 nan 8.230 nan 0.000 0.432 65 I N -0.974 119.579 120.570 -0.028 0.000 2.163 65 I HA -0.245 3.937 4.170 0.019 0.000 0.240 65 I C 2.460 178.567 176.117 -0.018 0.000 1.081 65 I CA 1.028 62.313 61.300 -0.024 0.000 1.353 65 I CB -0.363 37.621 38.000 -0.027 0.000 1.054 65 I HN -0.020 nan 8.210 nan 0.000 0.407 66 V N 1.127 121.033 119.914 -0.013 0.000 2.380 66 V HA -0.292 3.839 4.120 0.019 0.000 0.251 66 V C 1.314 177.403 176.094 -0.008 0.000 1.063 66 V CA 2.102 64.398 62.300 -0.008 0.000 1.055 66 V CB -1.046 30.776 31.823 -0.002 0.000 0.657 66 V HN 0.476 nan 8.190 nan 0.000 0.455 67 N N 0.033 118.727 118.700 -0.011 0.000 2.362 67 N HA 0.291 5.042 4.740 0.019 0.000 0.204 67 N C 1.174 176.677 175.510 -0.011 0.000 1.166 67 N CA 0.669 53.713 53.050 -0.010 0.000 0.831 67 N CB 0.404 38.883 38.487 -0.012 0.000 1.008 67 N HN 0.515 nan 8.380 nan 0.000 0.472 68 G N 0.937 109.730 108.800 -0.012 0.000 2.225 68 G HA2 -0.330 3.641 3.960 0.019 0.000 0.267 68 G HA3 -0.330 3.641 3.960 0.019 0.000 0.267 68 G C 1.097 175.989 174.900 -0.013 0.000 1.024 68 G CA 0.125 45.218 45.100 -0.011 0.000 0.784 68 G HN 0.248 nan 8.290 nan 0.000 0.507 69 R N -0.924 119.565 120.500 -0.019 0.000 2.297 69 R HA 0.257 4.608 4.340 0.019 0.000 0.197 69 R C 0.823 177.109 176.300 -0.023 0.000 0.943 69 R CA 0.372 56.458 56.100 -0.024 0.000 1.038 69 R CB 0.097 30.374 30.300 -0.038 0.000 0.957 69 R HN 0.441 nan 8.270 nan 0.000 0.484 70 V N 1.425 121.327 119.914 -0.021 0.000 2.495 70 V HA 0.351 4.482 4.120 0.019 0.000 0.298 70 V C 1.284 177.371 176.094 -0.012 0.000 1.031 70 V CA -0.705 61.584 62.300 -0.018 0.000 0.871 70 V CB 2.583 34.393 31.823 -0.022 0.000 0.988 70 V HN 0.064 nan 8.190 nan 0.000 0.432 71 R N 3.143 123.638 120.500 -0.007 0.000 2.156 71 R HA 0.251 4.602 4.340 0.019 0.000 0.207 71 R C 0.601 176.898 176.300 -0.004 0.000 1.040 71 R CA 0.572 56.670 56.100 -0.004 0.000 1.013 71 R CB 0.413 30.713 30.300 0.001 0.000 0.931 71 R HN 0.646 nan 8.270 nan 0.000 0.465 72 K N 0.511 120.909 120.400 -0.003 0.000 2.525 72 K HA 0.292 4.623 4.320 0.019 0.000 0.254 72 K C -1.862 174.737 176.600 -0.002 0.000 0.934 72 K CA -0.663 55.623 56.287 -0.001 0.000 0.802 72 K CB 2.526 35.029 32.500 0.005 0.000 1.295 72 K HN -0.104 nan 8.250 nan 0.000 0.433 73 V N 5.519 125.430 119.914 -0.006 0.000 2.495 73 V HA 0.508 4.639 4.120 0.019 0.000 0.298 73 V C -0.450 175.645 176.094 0.001 0.000 1.031 73 V CA -0.746 61.550 62.300 -0.007 0.000 0.871 73 V CB 1.624 33.434 31.823 -0.021 0.000 0.988 73 V HN 0.682 nan 8.190 nan 0.000 0.432 74 I N 4.364 124.943 120.570 0.015 0.000 2.382 74 I HA 0.815 4.996 4.170 0.019 0.000 0.286 74 I C 0.131 176.270 176.117 0.036 0.000 1.002 74 I CA -0.133 61.185 61.300 0.030 0.000 1.135 74 I CB 1.548 39.577 38.000 0.049 0.000 1.288 74 I HN 0.772 nan 8.210 nan 0.000 0.448 75 A N 3.673 126.508 122.820 0.024 0.000 2.557 75 A HA 0.626 4.957 4.320 0.019 0.000 0.292 75 A C 0.205 177.804 177.584 0.024 0.000 1.139 75 A CA -0.088 51.957 52.037 0.014 0.000 0.665 75 A CB 1.408 20.384 19.000 -0.040 0.000 1.285 75 A HN 0.606 nan 8.150 nan 0.000 0.433 76 S N -0.632 115.081 115.700 0.022 0.000 2.511 76 S HA 0.294 4.775 4.470 0.019 0.000 0.214 76 S C 0.326 174.962 174.600 0.060 0.000 0.997 76 S CA 0.682 58.915 58.200 0.055 0.000 0.908 76 S CB -0.106 63.154 63.200 0.100 0.000 0.803 76 S HN 0.986 nan 8.310 nan 0.000 0.504 77 H N 0.143 119.153 119.070 -0.099 0.000 3.123 77 H HA 0.381 4.948 4.556 0.019 0.000 0.346 77 H C -0.770 174.465 175.328 -0.155 0.000 1.138 77 H CA -0.229 55.746 56.048 -0.122 0.000 1.273 77 H CB 1.814 31.483 29.762 -0.155 0.000 1.926 77 H HN 0.334 nan 8.280 nan 0.000 0.524 78 I N 0.301 120.742 120.570 -0.215 0.000 4.390 78 I HA 0.380 4.561 4.170 0.019 0.000 0.334 78 I C 1.429 177.473 176.117 -0.121 0.000 1.379 78 I CA 0.012 61.238 61.300 -0.123 0.000 1.197 78 I CB 0.672 38.597 38.000 -0.126 0.000 1.396 78 I HN 0.517 nan 8.210 nan 0.000 0.511 79 G N 2.163 110.864 108.800 -0.166 0.000 2.450 79 G HA2 -0.272 3.699 3.960 0.019 0.000 0.220 79 G HA3 -0.272 3.699 3.960 0.019 0.000 0.220 79 G C 1.486 176.374 174.900 -0.020 0.000 1.130 79 G CA 1.874 46.939 45.100 -0.058 0.000 0.760 79 G HN 0.555 nan 8.290 nan 0.000 0.557 80 T N -2.877 111.623 114.554 -0.089 0.000 3.129 80 T HA 0.135 4.496 4.350 0.019 0.000 0.251 80 T C 0.623 175.178 174.700 -0.242 0.000 1.117 80 T CA 0.105 62.051 62.100 -0.257 0.000 1.034 80 T CB -0.064 68.386 68.868 -0.698 0.000 0.968 80 T HN 0.312 nan 8.240 nan 0.000 0.526 81 N N 1.876 120.482 118.700 -0.156 0.000 2.682 81 N HA 0.286 5.038 4.740 0.019 0.000 0.252 81 N C -1.945 173.537 175.510 -0.048 0.000 1.081 81 N CA -2.172 50.825 53.050 -0.088 0.000 0.844 81 N CB 1.713 40.135 38.487 -0.108 0.000 1.167 81 N HN -0.083 nan 8.380 nan 0.000 0.523 82 P HA -0.162 nan 4.420 nan 0.000 0.221 82 P C 0.789 178.080 177.300 -0.016 0.000 1.145 82 P CA 1.057 64.148 63.100 -0.014 0.000 0.795 82 P CB 0.499 32.201 31.700 0.003 0.000 0.775 83 E N 0.270 120.462 120.200 -0.013 0.000 2.152 83 E HA -0.091 4.270 4.350 0.019 0.000 0.192 83 E C 1.864 178.450 176.600 -0.023 0.000 0.983 83 E CA 1.540 57.932 56.400 -0.013 0.000 0.818 83 E CB -1.091 28.604 29.700 -0.007 0.000 0.758 83 E HN 0.102 nan 8.360 nan 0.000 0.467 84 T N -0.684 113.850 114.554 -0.034 0.000 2.737 84 T HA -0.070 4.291 4.350 0.019 0.000 0.265 84 T C 1.743 176.419 174.700 -0.040 0.000 1.038 84 T CA 1.327 63.403 62.100 -0.041 0.000 1.144 84 T CB -0.757 68.077 68.868 -0.057 0.000 0.866 84 T HN 0.401 nan 8.240 nan 0.000 0.434 85 G N 1.237 110.011 108.800 -0.043 0.000 2.418 85 G HA2 -0.242 3.729 3.960 0.019 0.000 0.217 85 G HA3 -0.242 3.729 3.960 0.019 0.000 0.217 85 G C 1.573 176.455 174.900 -0.030 0.000 1.158 85 G CA 0.729 45.804 45.100 -0.041 0.000 0.771 85 G HN 0.404 nan 8.290 nan 0.000 0.545 86 R N 0.439 120.925 120.500 -0.024 0.000 2.083 86 R HA -0.057 4.294 4.340 0.019 0.000 0.237 86 R C 2.716 179.006 176.300 -0.016 0.000 1.137 86 R CA 1.367 57.457 56.100 -0.017 0.000 0.951 86 R CB -0.224 30.069 30.300 -0.013 0.000 0.851 86 R HN 0.298 nan 8.270 nan 0.000 0.434 87 R N -0.171 120.318 120.500 -0.018 0.000 2.148 87 R HA -0.076 4.275 4.340 0.019 0.000 0.223 87 R C 2.324 178.614 176.300 -0.017 0.000 1.088 87 R CA 1.344 57.435 56.100 -0.016 0.000 0.985 87 R CB -0.267 30.023 30.300 -0.016 0.000 0.880 87 R HN 0.353 nan 8.270 nan 0.000 0.451 88 M N 0.698 120.285 119.600 -0.022 0.000 2.077 88 M HA -0.122 4.369 4.480 0.019 0.000 0.261 88 M C 1.596 177.884 176.300 -0.019 0.000 1.070 88 M CA 1.645 56.932 55.300 -0.022 0.000 1.125 88 M CB 0.174 32.757 32.600 -0.030 0.000 1.339 88 M HN 0.010 nan 8.290 nan 0.000 0.409 89 I N 0.513 121.071 120.570 -0.019 0.000 2.546 89 I HA -0.140 4.041 4.170 0.019 0.000 0.255 89 I C 2.470 178.579 176.117 -0.013 0.000 1.163 89 I CA 1.388 62.679 61.300 -0.017 0.000 1.457 89 I CB -1.686 36.304 38.000 -0.017 0.000 1.092 89 I HN 0.457 nan 8.210 nan 0.000 0.434 90 S N 0.281 115.974 115.700 -0.012 0.000 2.603 90 S HA 0.175 4.656 4.470 0.019 0.000 0.220 90 S C 1.748 176.342 174.600 -0.009 0.000 0.967 90 S CA 0.483 58.678 58.200 -0.010 0.000 0.920 90 S CB -0.156 63.039 63.200 -0.009 0.000 0.773 90 S HN 0.568 nan 8.310 nan 0.000 0.529 91 G N 1.236 110.031 108.800 -0.010 0.000 2.162 91 G HA2 -0.310 3.661 3.960 0.019 0.000 0.260 91 G HA3 -0.310 3.661 3.960 0.019 0.000 0.260 91 G C 0.508 175.404 174.900 -0.008 0.000 0.976 91 G CA 0.538 45.633 45.100 -0.008 0.000 0.655 91 G HN 0.612 nan 8.290 nan 0.000 0.533 92 E N -1.093 119.102 120.200 -0.008 0.000 2.371 92 E HA 0.326 4.687 4.350 0.019 0.000 0.194 92 E C 1.132 177.727 176.600 -0.008 0.000 1.012 92 E CA 0.689 57.084 56.400 -0.008 0.000 0.860 92 E CB 0.305 30.001 29.700 -0.008 0.000 0.811 92 E HN 0.625 nan 8.360 nan 0.000 0.502 93 M N 0.842 120.435 119.600 -0.010 0.000 2.421 93 M HA 0.188 4.680 4.480 0.019 0.000 0.287 93 M C -2.043 174.250 176.300 -0.012 0.000 1.183 93 M CA -0.821 54.472 55.300 -0.011 0.000 0.916 93 M CB 2.386 34.978 32.600 -0.014 0.000 1.701 93 M HN -0.257 nan 8.290 nan 0.000 0.470 94 D N 2.593 122.988 120.400 -0.009 0.000 2.256 94 D HA 0.548 5.199 4.640 0.019 0.000 0.250 94 D C -1.576 174.717 176.300 -0.011 0.000 1.093 94 D CA -0.009 53.985 54.000 -0.009 0.000 0.882 94 D CB 1.384 42.181 40.800 -0.004 0.000 1.185 94 D HN 0.331 nan 8.370 nan 0.000 0.437 95 V N 4.158 124.063 119.914 -0.015 0.000 2.531 95 V HA 0.350 4.481 4.120 0.019 0.000 0.301 95 V C -0.385 175.700 176.094 -0.015 0.000 1.034 95 V CA -0.889 61.400 62.300 -0.018 0.000 0.865 95 V CB 1.978 33.783 31.823 -0.030 0.000 0.995 95 V HN 0.429 nan 8.190 nan 0.000 0.424 96 V N 6.176 126.086 119.914 -0.008 0.000 2.313 96 V HA 0.403 4.534 4.120 0.019 0.000 0.278 96 V C -0.359 175.735 176.094 0.000 0.000 1.017 96 V CA -0.498 61.802 62.300 -0.001 0.000 0.823 96 V CB 1.495 33.324 31.823 0.010 0.000 1.010 96 V HN 0.631 nan 8.190 nan 0.000 0.443 97 L N 6.996 128.214 121.223 -0.008 0.000 2.265 97 L HA 0.568 4.919 4.340 0.019 0.000 0.288 97 L C -0.248 176.629 176.870 0.012 0.000 1.058 97 L CA 0.431 55.264 54.840 -0.011 0.000 0.809 97 L CB 1.447 43.483 42.059 -0.038 0.000 1.179 97 L HN 0.445 nan 8.230 nan 0.000 0.429 98 V N 6.562 126.497 119.914 0.035 0.000 2.540 98 V HA 0.476 4.607 4.120 0.019 0.000 0.302 98 V C -2.203 173.937 176.094 0.078 0.000 1.035 98 V CA -1.910 60.427 62.300 0.060 0.000 0.873 98 V CB 1.734 33.608 31.823 0.085 0.000 0.992 98 V HN 0.652 nan 8.190 nan 0.000 0.428 99 P HA 0.031 nan 4.420 nan 0.000 0.265 99 P C 0.729 178.103 177.300 0.124 0.000 1.193 99 P CA 0.330 63.485 63.100 0.091 0.000 0.765 99 P CB 0.572 32.323 31.700 0.085 0.000 0.823 100 Q N 2.963 122.844 119.800 0.136 0.000 2.062 100 Q HA -0.219 4.132 4.340 0.019 0.000 0.209 100 Q C 2.104 178.204 176.000 0.167 0.000 0.996 100 Q CA 2.450 58.360 55.803 0.179 0.000 0.859 100 Q CB -0.860 27.989 28.738 0.185 0.000 0.920 100 Q HN 0.700 nan 8.270 nan 0.000 0.415 101 G N -0.689 108.186 108.800 0.126 0.000 2.440 101 G HA2 -0.276 3.695 3.960 0.019 0.000 0.218 101 G HA3 -0.276 3.695 3.960 0.019 0.000 0.218 101 G C 1.356 176.315 174.900 0.099 0.000 1.154 101 G CA 1.356 46.512 45.100 0.094 0.000 0.767 101 G HN 0.391 nan 8.290 nan 0.000 0.552 102 T N 0.827 115.471 114.554 0.150 0.000 2.777 102 T HA -0.075 4.286 4.350 0.019 0.000 0.266 102 T C 2.239 177.067 174.700 0.214 0.000 1.040 102 T CA 1.066 63.305 62.100 0.232 0.000 1.141 102 T CB -0.202 68.797 68.868 0.219 0.000 0.868 102 T HN 0.126 nan 8.240 nan 0.000 0.444 103 L N 1.135 122.458 121.223 0.167 0.000 2.046 103 L HA 0.029 4.380 4.340 0.019 0.000 0.208 103 L C 2.110 179.010 176.870 0.049 0.000 1.077 103 L CA 1.504 56.438 54.840 0.158 0.000 0.747 103 L CB -0.653 41.545 42.059 0.231 0.000 0.896 103 L HN 0.275 nan 8.230 nan 0.000 0.432 104 I N -0.621 119.945 120.570 -0.007 0.000 2.163 104 I HA -0.261 3.921 4.170 0.019 0.000 0.243 104 I C 2.404 178.392 176.117 -0.214 0.000 1.085 104 I CA 1.184 62.358 61.300 -0.210 0.000 1.347 104 I CB -0.420 37.493 38.000 -0.144 0.000 1.044 104 I HN 0.298 nan 8.210 nan 0.000 0.408 105 E N 0.551 120.628 120.200 -0.204 0.000 2.110 105 E HA -0.230 4.131 4.350 0.019 0.000 0.193 105 E C 2.148 178.520 176.600 -0.380 0.000 0.988 105 E CA 1.123 57.238 56.400 -0.476 0.000 0.804 105 E CB -0.251 28.897 29.700 -0.919 0.000 0.745 105 E HN 0.605 nan 8.360 nan 0.000 0.458 106 Q N 0.074 119.890 119.800 0.027 0.000 2.084 106 Q HA -0.077 4.274 4.340 0.019 0.000 0.202 106 Q C 2.398 178.429 176.000 0.051 0.000 0.978 106 Q CA 1.006 56.949 55.803 0.232 0.000 0.844 106 Q CB -0.104 28.781 28.738 0.245 0.000 0.898 106 Q HN 0.306 nan 8.270 nan 0.000 0.426 107 I N 0.221 120.768 120.570 -0.038 0.000 2.315 107 I HA -0.258 3.923 4.170 0.019 0.000 0.248 107 I C 2.635 178.690 176.117 -0.102 0.000 1.117 107 I CA 0.916 62.169 61.300 -0.078 0.000 1.404 107 I CB -0.287 37.611 38.000 -0.171 0.000 1.071 107 I HN 0.154 nan 8.210 nan 0.000 0.419 108 R N 0.375 120.781 120.500 -0.157 0.000 2.081 108 R HA -0.229 4.123 4.340 0.019 0.000 0.235 108 R C 2.569 178.803 176.300 -0.110 0.000 1.131 108 R CA 1.980 57.988 56.100 -0.153 0.000 0.960 108 R CB -0.555 29.623 30.300 -0.204 0.000 0.856 108 R HN 0.461 nan 8.270 nan 0.000 0.436 109 C N 0.033 119.270 119.300 -0.106 0.000 2.429 109 C HA -0.020 4.451 4.460 0.019 0.000 0.277 109 C C 2.734 177.728 174.990 0.007 0.000 1.262 109 C CA 1.288 60.289 59.018 -0.028 0.000 1.733 109 C CB -1.355 26.438 27.740 0.089 0.000 2.010 109 C HN 0.729 nan 8.230 nan 0.000 0.483 110 G N -0.471 108.336 108.800 0.013 0.000 2.422 110 G HA2 0.024 3.995 3.960 0.019 0.000 0.218 110 G HA3 0.024 3.995 3.960 0.019 0.000 0.218 110 G C 1.803 176.704 174.900 0.003 0.000 1.146 110 G CA 1.067 46.177 45.100 0.017 0.000 0.769 110 G HN 0.665 nan 8.290 nan 0.000 0.547 111 G N 0.473 109.264 108.800 -0.016 0.000 2.484 111 G HA2 0.207 4.179 3.960 0.019 0.000 0.218 111 G HA3 0.207 4.179 3.960 0.019 0.000 0.218 111 G C 1.668 176.558 174.900 -0.016 0.000 1.130 111 G CA 1.138 46.228 45.100 -0.017 0.000 0.784 111 G HN 0.611 nan 8.290 nan 0.000 0.543 112 A N -0.271 122.536 122.820 -0.022 0.000 2.251 112 A HA 0.481 4.812 4.320 0.019 0.000 0.209 112 A C 1.964 179.543 177.584 -0.008 0.000 1.187 112 A CA 1.174 53.199 52.037 -0.020 0.000 0.823 112 A CB -0.357 18.623 19.000 -0.033 0.000 0.846 112 A HN 1.461 nan 8.150 nan 0.000 0.486 113 G N -0.781 108.019 108.800 0.001 0.000 2.160 113 G HA2 -0.225 3.747 3.960 0.019 0.000 0.251 113 G HA3 -0.225 3.747 3.960 0.019 0.000 0.251 113 G C 0.082 174.989 174.900 0.011 0.000 1.008 113 G CA 0.563 45.667 45.100 0.007 0.000 0.724 113 G HN 0.450 nan 8.290 nan 0.000 0.514 114 L N -1.059 120.173 121.223 0.016 0.000 2.431 114 L HA 0.662 5.013 4.340 0.019 0.000 0.260 114 L C 1.780 178.672 176.870 0.037 0.000 1.098 114 L CA -0.134 54.720 54.840 0.024 0.000 0.800 114 L CB 1.094 43.170 42.059 0.029 0.000 1.210 114 L HN 0.094 nan 8.230 nan 0.000 0.465 115 G N -0.839 107.983 108.800 0.036 0.000 3.088 115 G HA2 0.494 4.465 3.960 0.019 0.000 0.217 115 G HA3 0.494 4.465 3.960 0.019 0.000 0.217 115 G C 0.357 175.281 174.900 0.040 0.000 1.159 115 G CA 0.554 45.673 45.100 0.032 0.000 0.760 115 G HN 0.914 nan 8.290 nan 0.000 0.550 116 G N -0.688 108.161 108.800 0.081 0.000 2.352 116 G HA2 0.497 4.468 3.960 0.019 0.000 0.302 116 G HA3 0.497 4.468 3.960 0.019 0.000 0.302 116 G C -1.177 173.828 174.900 0.174 0.000 1.370 116 G CA -0.458 44.694 45.100 0.087 0.000 0.918 116 G HN 0.864 nan 8.290 nan 0.000 0.610 117 F N -1.809 118.125 119.950 -0.028 0.000 2.662 117 F HA 0.885 5.423 4.527 0.020 0.000 0.312 117 F C -1.442 174.334 175.800 -0.039 0.000 1.113 117 F CA -1.787 56.183 58.000 -0.050 0.000 0.951 117 F CB 1.303 40.276 39.000 -0.045 0.000 1.344 117 F HN 0.428 nan 8.300 nan 0.000 0.462 118 L N 1.833 123.081 121.223 0.042 0.000 2.272 118 L HA 0.652 5.003 4.340 0.019 0.000 0.289 118 L C 0.112 177.094 176.870 0.186 0.000 1.032 118 L CA -0.062 54.759 54.840 -0.031 0.000 0.810 118 L CB 1.327 43.194 42.059 -0.320 0.000 1.205 118 L HN 0.923 nan 8.230 nan 0.000 0.422 119 T N 4.104 118.833 114.554 0.293 0.000 2.887 119 T HA 0.558 4.919 4.350 0.019 0.000 0.288 119 T C -2.035 172.948 174.700 0.471 0.000 1.021 119 T CA -1.753 60.598 62.100 0.417 0.000 1.000 119 T CB 1.841 70.897 68.868 0.313 0.000 1.034 119 T HN 0.413 nan 8.240 nan 0.000 0.467 120 P HA 0.114 nan 4.420 nan 0.000 0.230 120 P C 0.424 177.754 177.300 0.049 0.000 1.168 120 P CA 0.168 63.307 63.100 0.064 0.000 0.793 120 P CB -0.115 31.546 31.700 -0.066 0.000 0.851 121 T N 0.760 115.383 114.554 0.116 0.000 2.871 121 T HA 0.317 4.678 4.350 0.019 0.000 0.296 121 T C 1.437 176.174 174.700 0.062 0.000 0.998 121 T CA 1.504 63.656 62.100 0.086 0.000 1.162 121 T CB -0.221 68.720 68.868 0.122 0.000 0.947 121 T HN 0.377 nan 8.240 nan 0.000 0.536 122 G N 0.878 109.700 108.800 0.035 0.000 2.195 122 G HA2 -0.151 3.820 3.960 0.019 0.000 0.246 122 G HA3 -0.151 3.820 3.960 0.019 0.000 0.246 122 G C 0.394 175.297 174.900 0.004 0.000 0.984 122 G CA -0.114 45.000 45.100 0.022 0.000 0.633 122 G HN 1.191 nan 8.290 nan 0.000 0.525 123 V N 0.397 120.307 119.914 -0.007 0.000 2.901 123 V HA 0.508 4.639 4.120 0.019 0.000 0.307 123 V C 2.222 178.301 176.094 -0.025 0.000 1.084 123 V CA 2.176 64.460 62.300 -0.026 0.000 1.184 123 V CB 0.146 31.933 31.823 -0.060 0.000 0.941 123 V HN 2.201 nan 8.190 nan 0.000 0.493 124 G N 2.024 110.809 108.800 -0.025 0.000 2.180 124 G HA2 0.071 4.042 3.960 0.019 0.000 0.263 124 G HA3 0.071 4.042 3.960 0.019 0.000 0.263 124 G C 0.493 175.384 174.900 -0.015 0.000 0.989 124 G CA 1.281 46.368 45.100 -0.022 0.000 0.692 124 G HN 2.596 nan 8.290 nan 0.000 0.526 125 T N -2.151 112.396 114.554 -0.010 0.000 2.919 125 T HA 0.991 5.352 4.350 0.019 0.000 0.282 125 T C 1.094 175.791 174.700 -0.006 0.000 1.020 125 T CA 0.162 62.258 62.100 -0.006 0.000 0.994 125 T CB 0.916 69.784 68.868 -0.001 0.000 1.180 125 T HN 1.670 nan 8.240 nan 0.000 0.566 130 G N 1.610 110.405 108.800 -0.009 0.000 2.284 130 G HA2 -0.248 3.723 3.960 0.019 0.000 0.247 130 G HA3 -0.248 3.723 3.960 0.019 0.000 0.247 130 G C 0.639 175.531 174.900 -0.012 0.000 1.012 130 G CA 0.639 45.734 45.100 -0.009 0.000 0.618 130 G HN 0.847 nan 8.290 nan 0.000 0.521 131 K N 0.680 121.071 120.400 -0.015 0.000 2.139 131 K HA 0.611 4.943 4.320 0.019 0.000 0.243 131 K C 0.372 176.962 176.600 -0.017 0.000 0.983 131 K CA -0.573 55.701 56.287 -0.022 0.000 0.890 131 K CB 1.181 33.662 32.500 -0.032 0.000 1.090 131 K HN 0.506 nan 8.250 nan 0.000 0.445 132 Q N -0.036 119.752 119.800 -0.019 0.000 2.248 132 Q HA 0.407 4.758 4.340 0.019 0.000 0.263 132 Q C -0.901 175.099 176.000 0.000 0.000 1.007 132 Q CA -0.825 54.973 55.803 -0.008 0.000 0.877 132 Q CB 1.671 30.405 28.738 -0.007 0.000 1.315 132 Q HN 0.667 nan 8.270 nan 0.000 0.454 133 T N -0.120 114.443 114.554 0.014 0.000 2.940 133 T HA 0.688 5.049 4.350 0.019 0.000 0.288 133 T C -0.600 174.134 174.700 0.056 0.000 1.033 133 T CA -0.811 61.312 62.100 0.038 0.000 1.033 133 T CB 1.042 69.926 68.868 0.027 0.000 1.079 133 T HN 0.387 nan 8.240 nan 0.000 0.496 134 L N 1.971 123.258 121.223 0.108 0.000 2.381 134 L HA 0.636 4.987 4.340 0.019 0.000 0.268 134 L C 0.423 177.409 176.870 0.194 0.000 0.997 134 L CA -0.624 54.290 54.840 0.123 0.000 0.818 134 L CB 2.193 44.318 42.059 0.111 0.000 1.310 134 L HN 1.066 nan 8.230 nan 0.000 0.416 135 T N 0.674 115.315 114.554 0.145 0.000 2.772 135 T HA 0.750 5.111 4.350 0.019 0.000 0.288 135 T C -0.692 174.115 174.700 0.179 0.000 0.994 135 T CA -0.547 61.643 62.100 0.150 0.000 0.951 135 T CB 0.964 69.876 68.868 0.072 0.000 0.933 135 T HN 0.296 nan 8.240 nan 0.000 0.447 136 L N 3.937 125.337 121.223 0.294 0.000 2.385 136 L HA 0.522 4.873 4.340 0.019 0.000 0.273 136 L C 0.031 177.047 176.870 0.242 0.000 0.990 136 L CA 0.535 55.515 54.840 0.233 0.000 0.821 136 L CB 1.037 43.209 42.059 0.189 0.000 1.279 136 L HN 0.884 nan 8.230 nan 0.000 0.412 137 D N 2.958 123.442 120.400 0.140 0.000 3.845 137 D HA -0.277 4.374 4.640 0.019 0.000 0.144 137 D C 0.913 177.271 176.300 0.096 0.000 0.889 137 D CA 1.857 55.925 54.000 0.113 0.000 1.096 137 D CB -0.886 39.995 40.800 0.136 0.000 0.515 137 D HN 0.838 nan 8.370 nan 0.000 0.525 138 G N 0.653 109.508 108.800 0.091 0.000 3.088 138 G HA2 0.227 4.198 3.960 0.019 0.000 0.217 138 G HA3 0.227 4.198 3.960 0.019 0.000 0.217 138 G C 0.347 175.248 174.900 0.001 0.000 1.159 138 G CA 0.297 45.422 45.100 0.041 0.000 0.760 138 G HN 0.303 nan 8.290 nan 0.000 0.550 139 K N -0.211 120.197 120.400 0.013 0.000 2.295 139 K HA 0.599 4.930 4.320 0.019 0.000 0.239 139 K C -0.961 175.498 176.600 -0.235 0.000 0.991 139 K CA -0.619 55.552 56.287 -0.194 0.000 0.845 139 K CB 1.835 34.056 32.500 -0.465 0.000 1.197 139 K HN -0.106 nan 8.250 nan 0.000 0.441 140 T N 0.766 115.087 114.554 -0.389 0.000 2.867 140 T HA 0.465 4.826 4.350 0.019 0.000 0.282 140 T C -1.164 173.248 174.700 -0.480 0.000 1.000 140 T CA -0.546 61.410 62.100 -0.240 0.000 1.042 140 T CB 0.346 69.132 68.868 -0.136 0.000 0.973 140 T HN 0.363 nan 8.240 nan 0.000 0.465 141 W N 1.406 122.701 121.300 -0.008 0.000 2.950 141 W HA 0.633 5.304 4.660 0.018 0.000 0.340 141 W C -0.860 175.641 176.519 -0.031 0.000 1.139 141 W CA -0.915 56.423 57.345 -0.012 0.000 1.188 141 W CB 1.206 30.663 29.460 -0.005 0.000 1.426 141 W HN 0.407 nan 8.180 nan 0.000 0.531 142 L N 3.605 124.949 121.223 0.202 0.000 2.292 142 L HA 0.488 4.839 4.340 0.019 0.000 0.284 142 L C -0.567 176.305 176.870 0.002 0.000 1.065 142 L CA -1.072 53.809 54.840 0.067 0.000 0.806 142 L CB 0.681 42.756 42.059 0.027 0.000 1.175 142 L HN 0.430 nan 8.230 nan 0.000 0.431 143 L N 5.274 126.466 121.223 -0.052 0.000 2.260 143 L HA 0.370 4.721 4.340 0.019 0.000 0.289 143 L C -0.391 176.331 176.870 -0.247 0.000 1.057 143 L CA 0.241 54.995 54.840 -0.143 0.000 0.811 143 L CB 0.767 42.777 42.059 -0.081 0.000 1.184 143 L HN 0.505 nan 8.230 nan 0.000 0.429 144 E N 4.660 124.550 120.200 -0.516 0.000 2.202 144 E HA 0.484 4.845 4.350 0.019 0.000 0.272 144 E C -0.605 175.741 176.600 -0.425 0.000 0.951 144 E CA -0.824 55.236 56.400 -0.567 0.000 0.813 144 E CB 1.610 30.702 29.700 -1.013 0.000 1.151 144 E HN 0.449 nan 8.360 nan 0.000 0.398 145 R N 1.726 122.127 120.500 -0.165 0.000 2.573 145 R HA 0.488 4.839 4.340 0.019 0.000 0.272 145 R C -2.121 174.225 176.300 0.075 0.000 1.009 145 R CA -2.380 53.699 56.100 -0.034 0.000 1.059 145 R CB -0.072 30.217 30.300 -0.018 0.000 1.112 145 R HN 0.356 nan 8.270 nan 0.000 0.517 146 P HA 0.218 nan 4.420 nan 0.000 0.274 146 P C -0.602 176.746 177.300 0.079 0.000 1.237 146 P CA -0.182 62.987 63.100 0.115 0.000 0.793 146 P CB 0.904 32.654 31.700 0.083 0.000 0.977 147 L N 2.178 123.445 121.223 0.073 0.000 2.362 147 L HA 0.520 4.871 4.340 0.019 0.000 0.275 147 L C 0.767 177.663 176.870 0.043 0.000 0.998 147 L CA -0.575 54.299 54.840 0.057 0.000 0.820 147 L CB 2.044 44.142 42.059 0.065 0.000 1.270 147 L HN 0.394 nan 8.230 nan 0.000 0.415 148 R N 1.570 122.095 120.500 0.042 0.000 2.905 148 R HA 0.929 5.281 4.340 0.019 0.000 0.260 148 R C -1.247 175.080 176.300 0.046 0.000 1.086 148 R CA -0.830 55.294 56.100 0.039 0.000 0.978 148 R CB 2.441 32.762 30.300 0.035 0.000 1.215 148 R HN 0.669 nan 8.270 nan 0.000 0.480 149 A N -0.116 122.734 122.820 0.050 0.000 2.566 149 A HA 0.352 4.684 4.320 0.019 0.000 0.292 149 A C -0.511 177.112 177.584 0.065 0.000 1.112 149 A CA -0.667 51.406 52.037 0.059 0.000 0.707 149 A CB 1.402 20.442 19.000 0.066 0.000 1.302 149 A HN 0.727 nan 8.150 nan 0.000 0.409 150 D N -0.712 119.733 120.400 0.074 0.000 2.183 150 D HA 0.081 4.733 4.640 0.019 0.000 0.203 150 D C 0.011 176.374 176.300 0.105 0.000 0.969 150 D CA 1.576 55.628 54.000 0.086 0.000 0.842 150 D CB 0.177 41.033 40.800 0.093 0.000 0.957 150 D HN 0.269 nan 8.370 nan 0.000 0.484 151 L N -0.668 120.621 121.223 0.109 0.000 2.434 151 L HA 0.589 4.940 4.340 0.019 0.000 0.260 151 L C -1.887 175.045 176.870 0.103 0.000 0.983 151 L CA -0.849 54.064 54.840 0.121 0.000 0.820 151 L CB 2.217 44.383 42.059 0.178 0.000 1.361 151 L HN -0.147 nan 8.230 nan 0.000 0.410 152 A N 4.548 127.422 122.820 0.091 0.000 2.356 152 A HA 0.807 5.138 4.320 0.019 0.000 0.310 152 A C -1.659 175.976 177.584 0.086 0.000 1.075 152 A CA -0.485 51.603 52.037 0.086 0.000 0.746 152 A CB 1.097 20.142 19.000 0.076 0.000 1.221 152 A HN 0.642 nan 8.150 nan 0.000 0.443 153 L N 3.359 124.637 121.223 0.092 0.000 2.294 153 L HA 0.529 4.880 4.340 0.019 0.000 0.283 153 L C -0.927 176.000 176.870 0.094 0.000 1.015 153 L CA -0.177 54.718 54.840 0.091 0.000 0.831 153 L CB 1.056 43.168 42.059 0.089 0.000 1.217 153 L HN 0.582 nan 8.230 nan 0.000 0.420 154 I N 3.438 124.066 120.570 0.096 0.000 2.474 154 I HA 0.452 4.634 4.170 0.019 0.000 0.294 154 I C -0.035 176.161 176.117 0.130 0.000 1.005 154 I CA -0.481 60.895 61.300 0.127 0.000 1.113 154 I CB 2.147 40.230 38.000 0.139 0.000 1.289 154 I HN 0.563 nan 8.210 nan 0.000 0.436 155 R N 4.812 125.412 120.500 0.166 0.000 2.460 155 R HA 0.860 5.211 4.340 0.019 0.000 0.303 155 R C -1.187 175.255 176.300 0.237 0.000 0.968 155 R CA -0.350 55.845 56.100 0.158 0.000 0.889 155 R CB 1.547 31.933 30.300 0.142 0.000 1.123 155 R HN 0.802 nan 8.270 nan 0.000 0.455 156 A N 2.419 125.318 122.820 0.131 0.000 2.479 156 A HA 0.259 4.590 4.320 0.019 0.000 0.296 156 A C -0.283 177.326 177.584 0.040 0.000 1.121 156 A CA -0.705 51.336 52.037 0.007 0.000 0.743 156 A CB 1.278 20.148 19.000 -0.218 0.000 1.323 156 A HN 1.044 nan 8.150 nan 0.000 0.415 157 H N 0.447 119.448 119.070 -0.114 0.000 2.273 157 H HA 0.200 4.761 4.556 0.008 0.000 0.311 157 H C 0.122 175.405 175.328 -0.074 0.000 1.057 157 H CA 0.795 56.813 56.048 -0.050 0.000 1.360 157 H CB 0.195 29.942 29.762 -0.025 0.000 1.414 157 H HN 0.577 nan 8.280 nan 0.000 0.516 158 R N 0.049 120.354 120.500 -0.324 0.000 2.711 158 R HA 0.428 4.779 4.340 0.019 0.000 0.284 158 R C -1.495 174.677 176.300 -0.212 0.000 0.968 158 R CA -0.575 55.329 56.100 -0.327 0.000 0.924 158 R CB 2.505 32.600 30.300 -0.342 0.000 1.162 158 R HN 0.249 nan 8.270 nan 0.000 0.465 159 C N 2.326 121.532 119.300 -0.157 0.000 2.782 159 C HA 0.394 4.865 4.460 0.019 0.000 0.328 159 C C -1.078 173.860 174.990 -0.087 0.000 1.145 159 C CA -0.627 58.320 59.018 -0.118 0.000 1.358 159 C CB 1.034 28.716 27.740 -0.097 0.000 1.841 159 C HN 1.001 nan 8.230 nan 0.000 0.477 160 D N 1.980 122.338 120.400 -0.071 0.000 2.478 160 D HA 0.344 4.995 4.640 0.019 0.000 0.263 160 D C 1.134 177.408 176.300 -0.044 0.000 1.153 160 D CA 0.174 54.142 54.000 -0.053 0.000 1.038 160 D CB 0.601 41.374 40.800 -0.045 0.000 1.120 160 D HN 0.599 nan 8.370 nan 0.000 0.564 161 T N -2.393 112.140 114.554 -0.035 0.000 3.098 161 T HA -0.046 4.315 4.350 0.019 0.000 0.266 161 T C 1.560 176.242 174.700 -0.032 0.000 1.145 161 T CA 0.542 62.625 62.100 -0.029 0.000 1.092 161 T CB -0.397 68.457 68.868 -0.022 0.000 0.908 161 T HN 0.356 nan 8.240 nan 0.000 0.526 162 L N 0.118 121.321 121.223 -0.034 0.000 2.585 162 L HA 0.403 4.754 4.340 0.019 0.000 0.226 162 L C 1.900 178.745 176.870 -0.041 0.000 1.113 162 L CA 0.440 55.259 54.840 -0.036 0.000 0.876 162 L CB 0.042 42.083 42.059 -0.031 0.000 1.072 162 L HN 0.575 nan 8.230 nan 0.000 0.468 163 G N -0.212 108.561 108.800 -0.044 0.000 2.141 163 G HA2 -0.240 3.731 3.960 0.019 0.000 0.231 163 G HA3 -0.240 3.731 3.960 0.019 0.000 0.231 163 G C 0.013 174.887 174.900 -0.045 0.000 0.984 163 G CA -0.378 44.694 45.100 -0.046 0.000 0.660 163 G HN 0.304 nan 8.290 nan 0.000 0.525 164 N N 0.511 119.183 118.700 -0.046 0.000 2.497 164 N HA 0.501 5.252 4.740 0.019 0.000 0.268 164 N C 0.390 175.852 175.510 -0.079 0.000 1.171 164 N CA 0.482 53.505 53.050 -0.045 0.000 0.948 164 N CB 0.908 39.373 38.487 -0.037 0.000 1.069 164 N HN 0.448 nan 8.380 nan 0.000 0.460 165 L N 0.740 121.902 121.223 -0.102 0.000 2.354 165 L HA 0.575 4.926 4.340 0.019 0.000 0.269 165 L C 0.666 177.348 176.870 -0.312 0.000 1.005 165 L CA -0.896 53.798 54.840 -0.243 0.000 0.819 165 L CB 2.059 43.916 42.059 -0.336 0.000 1.311 165 L HN 0.495 nan 8.230 nan 0.000 0.423 166 T N -2.392 111.915 114.554 -0.412 0.000 2.916 166 T HA 0.754 5.115 4.350 0.019 0.000 0.292 166 T C -1.002 173.423 174.700 -0.458 0.000 1.064 166 T CA -0.673 61.270 62.100 -0.262 0.000 1.011 166 T CB 1.777 70.627 68.868 -0.030 0.000 1.152 166 T HN 0.370 nan 8.240 nan 0.000 0.510 167 Y N -0.814 119.554 120.300 0.112 0.000 2.638 167 Y HA 0.550 5.113 4.550 0.021 0.000 0.339 167 Y C 0.187 176.113 175.900 0.043 0.000 1.084 167 Y CA -1.313 56.850 58.100 0.105 0.000 1.068 167 Y CB 1.958 40.456 38.460 0.062 0.000 1.294 167 Y HN 0.616 nan 8.280 nan 0.000 0.480 168 Q N 0.983 120.870 119.800 0.145 0.000 2.222 168 Q HA 0.222 4.573 4.340 0.019 0.000 0.252 168 Q C 0.421 176.433 176.000 0.021 0.000 0.926 168 Q CA -0.674 55.107 55.803 -0.037 0.000 0.899 168 Q CB 2.196 30.824 28.738 -0.182 0.000 1.250 168 Q HN 0.655 nan 8.270 nan 0.000 0.441 169 L N 2.350 123.563 121.223 -0.016 0.000 1.965 169 L HA -0.342 4.009 4.340 0.019 0.000 0.226 169 L C 2.251 179.097 176.870 -0.039 0.000 1.083 169 L CA 2.922 57.747 54.840 -0.025 0.000 0.790 169 L CB -1.109 40.925 42.059 -0.041 0.000 0.898 169 L HN 0.914 nan 8.230 nan 0.000 0.439 170 S N -0.757 114.915 115.700 -0.046 0.000 2.370 170 S HA -0.168 4.313 4.470 0.019 0.000 0.226 170 S C 1.960 176.547 174.600 -0.022 0.000 1.033 170 S CA 1.057 59.223 58.200 -0.056 0.000 1.011 170 S CB -1.128 62.047 63.200 -0.041 0.000 0.852 170 S HN 0.524 nan 8.310 nan 0.000 0.457 171 A N 1.473 124.304 122.820 0.017 0.000 2.206 171 A HA 0.196 4.527 4.320 0.019 0.000 0.211 171 A C 2.127 179.751 177.584 0.068 0.000 1.158 171 A CA 0.772 52.846 52.037 0.062 0.000 0.761 171 A CB -0.616 18.433 19.000 0.082 0.000 0.801 171 A HN 0.605 nan 8.150 nan 0.000 0.473 172 R N 0.866 121.374 120.500 0.013 0.000 2.070 172 R HA -0.189 4.162 4.340 0.019 0.000 0.227 172 R C 1.630 177.852 176.300 -0.130 0.000 1.147 172 R CA 1.952 57.974 56.100 -0.130 0.000 0.924 172 R CB -0.519 29.693 30.300 -0.147 0.000 0.827 172 R HN 0.689 nan 8.270 nan 0.000 0.431 173 N N -1.030 117.642 118.700 -0.046 0.000 1.075 173 N HA -0.360 4.391 4.740 0.019 0.000 0.133 173 N C 0.870 176.483 175.510 0.172 0.000 0.564 173 N CA 2.305 55.408 53.050 0.088 0.000 0.891 173 N CB -1.551 37.038 38.487 0.170 0.000 1.364 173 N HN 0.198 nan 8.380 nan 0.000 0.547 174 F N 0.879 120.811 119.950 -0.031 0.000 2.451 174 F HA 0.086 4.624 4.527 0.017 0.000 0.299 174 F C 2.204 177.965 175.800 -0.064 0.000 1.101 174 F CA 0.414 58.394 58.000 -0.033 0.000 1.436 174 F CB -0.892 38.115 39.000 0.013 0.000 1.074 174 F HN 0.285 nan 8.300 nan 0.000 0.553 175 N N 1.261 120.002 118.700 0.068 0.000 2.021 175 N HA -0.183 4.568 4.740 0.019 0.000 0.198 175 N C -0.658 174.822 175.510 -0.049 0.000 1.041 175 N CA 2.177 55.234 53.050 0.013 0.000 0.862 175 N CB -1.901 36.601 38.487 0.024 0.000 1.048 175 N HN 0.206 nan 8.380 nan 0.000 0.427 176 P HA -0.054 nan 4.420 nan 0.000 0.221 176 P C 1.841 179.102 177.300 -0.065 0.000 1.150 176 P CA 0.806 63.842 63.100 -0.108 0.000 0.800 176 P CB 0.034 31.602 31.700 -0.220 0.000 0.787 177 L N 0.147 121.299 121.223 -0.119 0.000 2.005 177 L HA -0.112 4.239 4.340 0.019 0.000 0.207 177 L C 2.738 179.551 176.870 -0.094 0.000 1.072 177 L CA 1.454 56.203 54.840 -0.151 0.000 0.744 177 L CB -0.880 40.991 42.059 -0.314 0.000 0.895 177 L HN -0.093 nan 8.230 nan 0.000 0.433 178 I N -2.943 117.598 120.570 -0.048 0.000 2.830 178 I HA -0.089 4.092 4.170 0.019 0.000 0.263 178 I C 2.450 178.585 176.117 0.029 0.000 1.230 178 I CA 1.071 62.376 61.300 0.008 0.000 1.480 178 I CB -0.599 37.446 38.000 0.074 0.000 1.095 178 I HN 0.063 nan 8.210 nan 0.000 0.455 179 A N 2.161 125.003 122.820 0.038 0.000 2.019 179 A HA 0.002 4.333 4.320 0.019 0.000 0.219 179 A C 2.258 179.861 177.584 0.032 0.000 1.164 179 A CA 1.433 53.501 52.037 0.052 0.000 0.644 179 A CB -0.650 18.399 19.000 0.083 0.000 0.805 179 A HN 0.599 nan 8.150 nan 0.000 0.449 180 L N -2.050 119.181 121.223 0.013 0.000 2.513 180 L HA 0.185 4.536 4.340 0.019 0.000 0.222 180 L C 2.196 179.069 176.870 0.004 0.000 1.096 180 L CA 0.624 55.467 54.840 0.005 0.000 0.857 180 L CB -0.027 42.026 42.059 -0.010 0.000 1.026 180 L HN 0.324 nan 8.230 nan 0.000 0.469 181 A N 0.043 122.866 122.820 0.005 0.000 2.387 181 A HA 0.639 4.970 4.320 0.019 0.000 0.234 181 A C 0.833 178.434 177.584 0.028 0.000 1.253 181 A CA 0.163 52.206 52.037 0.010 0.000 0.894 181 A CB -0.084 18.914 19.000 -0.003 0.000 0.963 181 A HN 0.207 nan 8.150 nan 0.000 0.508 182 A N -0.628 122.214 122.820 0.037 0.000 2.355 182 A HA 0.577 4.908 4.320 0.019 0.000 0.324 182 A C 0.115 177.730 177.584 0.052 0.000 1.117 182 A CA -0.423 51.645 52.037 0.051 0.000 0.785 182 A CB 0.777 19.814 19.000 0.062 0.000 1.254 182 A HN 0.076 nan 8.150 nan 0.000 0.453 183 D N 0.125 120.562 120.400 0.061 0.000 2.144 183 D HA 0.001 4.652 4.640 0.019 0.000 0.200 183 D C 0.005 176.352 176.300 0.079 0.000 0.978 183 D CA 1.890 55.928 54.000 0.065 0.000 0.833 183 D CB -0.007 40.834 40.800 0.069 0.000 0.961 183 D HN 0.405 nan 8.370 nan 0.000 0.470 184 I N -0.292 120.334 120.570 0.095 0.000 2.545 184 I HA 0.190 4.371 4.170 0.019 0.000 0.292 184 I C -0.241 175.920 176.117 0.073 0.000 1.040 184 I CA -0.688 60.678 61.300 0.111 0.000 1.068 184 I CB 2.305 40.415 38.000 0.183 0.000 1.251 184 I HN -0.266 nan 8.210 nan 0.000 0.424 185 T N 4.570 119.153 114.554 0.049 0.000 2.824 185 T HA 0.820 5.181 4.350 0.019 0.000 0.282 185 T C -0.725 173.969 174.700 -0.010 0.000 0.993 185 T CA -0.746 61.370 62.100 0.026 0.000 0.967 185 T CB 0.953 69.839 68.868 0.029 0.000 0.960 185 T HN 0.350 nan 8.240 nan 0.000 0.441 186 L N 3.040 124.247 121.223 -0.026 0.000 2.333 186 L HA 0.714 5.065 4.340 0.019 0.000 0.280 186 L C -0.688 176.182 176.870 0.000 0.000 1.004 186 L CA -1.329 53.474 54.840 -0.062 0.000 0.820 186 L CB 2.045 44.022 42.059 -0.138 0.000 1.247 186 L HN 0.473 nan 8.230 nan 0.000 0.416 187 V N 2.114 122.030 119.914 0.003 0.000 2.513 187 V HA 0.324 4.456 4.120 0.019 0.000 0.299 187 V C -0.155 175.952 176.094 0.021 0.000 1.035 187 V CA -0.583 61.731 62.300 0.023 0.000 0.889 187 V CB 2.087 33.916 31.823 0.010 0.000 0.988 187 V HN 0.778 nan 8.190 nan 0.000 0.440 188 E N 6.631 126.854 120.200 0.038 0.000 2.183 188 E HA 0.404 4.766 4.350 0.019 0.000 0.250 188 E C -2.701 173.919 176.600 0.034 0.000 0.901 188 E CA -1.848 54.574 56.400 0.037 0.000 0.741 188 E CB 1.935 31.667 29.700 0.053 0.000 1.182 188 E HN 0.480 nan 8.360 nan 0.000 0.425 189 P HA 0.230 nan 4.420 nan 0.000 0.290 189 P C -0.360 176.941 177.300 0.002 0.000 1.275 189 P CA -0.378 62.717 63.100 -0.008 0.000 0.841 189 P CB 1.770 33.444 31.700 -0.043 0.000 1.042 190 D N 0.910 121.317 120.400 0.012 0.000 2.144 190 D HA -0.057 4.594 4.640 0.019 0.000 0.200 190 D C 0.147 176.435 176.300 -0.020 0.000 0.978 190 D CA 1.612 55.632 54.000 0.032 0.000 0.833 190 D CB 0.355 41.229 40.800 0.124 0.000 0.961 190 D HN 0.555 nan 8.370 nan 0.000 0.470 191 E N -0.221 119.927 120.200 -0.088 0.000 2.275 191 E HA 0.393 4.755 4.350 0.019 0.000 0.270 191 E C -1.265 175.275 176.600 -0.100 0.000 0.882 191 E CA -0.766 55.572 56.400 -0.103 0.000 0.758 191 E CB 2.710 32.310 29.700 -0.168 0.000 1.195 191 E HN -0.125 nan 8.360 nan 0.000 0.419 192 L N 4.422 125.606 121.223 -0.065 0.000 2.313 192 L HA 0.556 4.907 4.340 0.019 0.000 0.283 192 L C -0.943 175.896 176.870 -0.051 0.000 1.013 192 L CA -0.672 54.134 54.840 -0.056 0.000 0.816 192 L CB 1.399 43.437 42.059 -0.035 0.000 1.236 192 L HN 0.429 nan 8.230 nan 0.000 0.419 193 V N 1.294 121.175 119.914 -0.055 0.000 3.126 193 V HA 0.692 4.824 4.120 0.019 0.000 0.314 193 V C -0.201 175.872 176.094 -0.036 0.000 1.138 193 V CA -0.932 61.341 62.300 -0.045 0.000 1.034 193 V CB 1.735 33.526 31.823 -0.052 0.000 1.075 193 V HN 0.709 nan 8.190 nan 0.000 0.442 194 E N 1.117 121.299 120.200 -0.029 0.000 2.390 194 E HA 0.248 4.609 4.350 0.019 0.000 0.261 194 E C 0.039 176.623 176.600 -0.026 0.000 1.076 194 E CA 0.032 56.417 56.400 -0.024 0.000 0.905 194 E CB 0.916 30.605 29.700 -0.019 0.000 0.984 194 E HN 0.854 nan 8.360 nan 0.000 0.427 195 T N 0.951 115.491 114.554 -0.024 0.000 2.928 195 T HA 0.321 4.682 4.350 0.019 0.000 0.305 195 T C 1.163 175.850 174.700 -0.022 0.000 1.035 195 T CA 0.765 62.850 62.100 -0.025 0.000 1.145 195 T CB 0.556 69.411 68.868 -0.023 0.000 0.963 195 T HN 0.691 nan 8.240 nan 0.000 0.545 196 G N 2.517 111.303 108.800 -0.022 0.000 2.238 196 G HA2 -0.206 3.765 3.960 0.019 0.000 0.217 196 G HA3 -0.206 3.765 3.960 0.019 0.000 0.217 196 G C 0.867 175.756 174.900 -0.019 0.000 0.996 196 G CA -0.046 45.042 45.100 -0.020 0.000 0.632 196 G HN 0.609 nan 8.290 nan 0.000 0.503 197 E N 0.223 120.410 120.200 -0.021 0.000 2.371 197 E HA 0.210 4.571 4.350 0.019 0.000 0.194 197 E C 1.418 178.008 176.600 -0.018 0.000 1.012 197 E CA 0.252 56.641 56.400 -0.020 0.000 0.860 197 E CB 0.173 29.859 29.700 -0.024 0.000 0.811 197 E HN 0.615 nan 8.360 nan 0.000 0.502 198 L N 1.715 122.925 121.223 -0.021 0.000 2.375 198 L HA 0.173 4.525 4.340 0.019 0.000 0.271 198 L C 0.551 177.418 176.870 -0.006 0.000 1.107 198 L CA -0.781 54.051 54.840 -0.013 0.000 0.806 198 L CB 0.606 42.651 42.059 -0.024 0.000 1.146 198 L HN -0.134 nan 8.230 nan 0.000 0.447 199 Q N 4.634 124.446 119.800 0.019 0.000 2.296 199 Q HA 0.141 4.492 4.340 0.019 0.000 0.263 199 Q C -2.083 173.876 176.000 -0.068 0.000 1.026 199 Q CA -1.188 54.603 55.803 -0.019 0.000 0.912 199 Q CB 1.241 29.995 28.738 0.028 0.000 1.198 199 Q HN 0.219 nan 8.270 nan 0.000 0.407 200 P HA -0.168 nan 4.420 nan 0.000 0.216 200 P C -0.016 177.215 177.300 -0.115 0.000 1.150 200 P CA 1.336 64.391 63.100 -0.076 0.000 0.843 200 P CB 0.279 31.940 31.700 -0.065 0.000 0.787 201 D N -2.296 117.963 120.400 -0.235 0.000 2.350 201 D HA -0.129 4.522 4.640 0.019 0.000 0.216 201 D C 1.110 177.236 176.300 -0.290 0.000 0.968 201 D CA 1.107 54.923 54.000 -0.306 0.000 0.894 201 D CB -0.426 40.106 40.800 -0.447 0.000 0.909 201 D HN 0.403 nan 8.370 nan 0.000 0.520 202 H N -0.721 118.356 119.070 0.011 0.000 2.755 202 H HA 0.279 4.840 4.556 0.007 0.000 0.273 202 H C 0.711 176.054 175.328 0.024 0.000 1.055 202 H CA -0.401 55.660 56.048 0.021 0.000 1.191 202 H CB 0.804 30.579 29.762 0.023 0.000 1.536 202 H HN 0.124 nan 8.280 nan 0.000 0.529 203 I N 1.378 121.997 120.570 0.082 0.000 2.618 203 I HA -0.101 4.080 4.170 0.019 0.000 0.284 203 I C 1.207 177.373 176.117 0.081 0.000 1.146 203 I CA 0.105 61.437 61.300 0.053 0.000 1.425 203 I CB 1.417 39.425 38.000 0.013 0.000 1.383 203 I HN -0.100 nan 8.210 nan 0.000 0.562 204 V N 3.947 123.928 119.914 0.111 0.000 2.690 204 V HA 0.011 4.142 4.120 0.019 0.000 0.240 204 V C 0.731 176.920 176.094 0.158 0.000 1.078 204 V CA 1.059 63.464 62.300 0.175 0.000 1.102 204 V CB 0.296 32.329 31.823 0.351 0.000 0.800 204 V HN 0.753 nan 8.190 nan 0.000 0.479 205 T N 3.658 118.308 114.554 0.160 0.000 2.772 205 T HA 0.374 4.735 4.350 0.019 0.000 0.288 205 T C -2.674 172.054 174.700 0.047 0.000 0.994 205 T CA -1.070 61.103 62.100 0.121 0.000 0.951 205 T CB 1.753 70.731 68.868 0.184 0.000 0.933 205 T HN 0.189 nan 8.240 nan 0.000 0.447 206 P HA 0.133 nan 4.420 nan 0.000 0.271 206 P C 1.104 178.405 177.300 0.000 0.000 1.216 206 P CA -0.136 62.969 63.100 0.010 0.000 0.771 206 P CB 0.915 32.619 31.700 0.008 0.000 0.864 207 G N 3.175 111.968 108.800 -0.012 0.000 2.462 207 G HA2 -0.283 3.688 3.960 0.019 0.000 0.220 207 G HA3 -0.283 3.688 3.960 0.019 0.000 0.220 207 G C 1.621 176.508 174.900 -0.022 0.000 1.121 207 G CA 0.801 45.888 45.100 -0.022 0.000 0.758 207 G HN 0.603 nan 8.290 nan 0.000 0.559 208 A N 0.491 123.302 122.820 -0.016 0.000 1.986 208 A HA -0.015 4.316 4.320 0.019 0.000 0.220 208 A C 2.527 180.103 177.584 -0.013 0.000 1.171 208 A CA 2.360 54.388 52.037 -0.015 0.000 0.640 208 A CB -0.539 18.455 19.000 -0.009 0.000 0.811 208 A HN 1.013 nan 8.150 nan 0.000 0.451 209 V N -3.437 116.474 119.914 -0.006 0.000 3.649 209 V HA 0.306 4.437 4.120 0.019 0.000 0.275 209 V C 0.378 176.470 176.094 -0.003 0.000 1.281 209 V CA -0.286 62.014 62.300 0.001 0.000 1.143 209 V CB -0.456 31.375 31.823 0.013 0.000 0.892 209 V HN 0.256 nan 8.190 nan 0.000 0.441 210 I N 2.289 122.848 120.570 -0.018 0.000 2.315 210 I HA 0.411 4.592 4.170 0.019 0.000 0.291 210 I C 0.589 176.655 176.117 -0.084 0.000 1.006 210 I CA -0.088 61.192 61.300 -0.033 0.000 1.265 210 I CB 1.157 39.139 38.000 -0.030 0.000 1.387 210 I HN 0.207 nan 8.210 nan 0.000 0.475 211 D N 4.394 124.728 120.400 -0.111 0.000 2.259 211 D HA 0.027 4.679 4.640 0.019 0.000 0.216 211 D C 0.141 176.064 176.300 -0.627 0.000 0.961 211 D CA 1.245 55.074 54.000 -0.285 0.000 0.878 211 D CB 0.420 41.137 40.800 -0.139 0.000 1.009 211 D HN 0.545 nan 8.370 nan 0.000 0.490 212 H N -1.172 117.845 119.070 -0.089 0.000 2.851 212 H HA 0.558 5.125 4.556 0.018 0.000 0.372 212 H C -0.658 174.614 175.328 -0.092 0.000 1.158 212 H CA -0.544 55.441 56.048 -0.105 0.000 1.159 212 H CB 2.401 32.029 29.762 -0.224 0.000 1.757 212 H HN -0.202 nan 8.280 nan 0.000 0.546 213 I N 2.809 123.407 120.570 0.047 0.000 2.466 213 I HA 0.215 4.396 4.170 0.019 0.000 0.289 213 I C -0.560 175.570 176.117 0.022 0.000 1.026 213 I CA -0.866 60.442 61.300 0.014 0.000 1.078 213 I CB 1.755 39.751 38.000 -0.006 0.000 1.249 213 I HN 0.366 nan 8.210 nan 0.000 0.429 214 I N 6.563 127.141 120.570 0.013 0.000 2.517 214 I HA -0.007 4.174 4.170 0.019 0.000 0.285 214 I C 1.341 177.466 176.117 0.013 0.000 1.106 214 I CA 0.291 61.601 61.300 0.016 0.000 1.402 214 I CB 1.220 39.231 38.000 0.019 0.000 1.399 214 I HN 0.503 nan 8.210 nan 0.000 0.535 215 V N 3.196 123.119 119.914 0.016 0.000 3.506 215 V HA 0.089 4.220 4.120 0.019 0.000 0.263 215 V C 1.054 177.154 176.094 0.010 0.000 1.203 215 V CA 0.154 62.460 62.300 0.010 0.000 1.133 215 V CB -0.443 31.387 31.823 0.013 0.000 0.802 215 V HN 0.734 nan 8.190 nan 0.000 0.459 216 S N 0.589 116.297 115.700 0.014 0.000 2.632 216 S HA 0.553 5.034 4.470 0.019 0.000 0.267 216 S C -0.287 174.321 174.600 0.014 0.000 1.276 216 S CA -0.596 57.613 58.200 0.014 0.000 0.998 216 S CB 1.112 64.323 63.200 0.018 0.000 0.953 216 S HN 0.609 nan 8.310 nan 0.000 0.547 217 Q N 0.459 120.266 119.800 0.013 0.000 2.306 217 Q HA 0.248 4.600 4.340 0.019 0.000 0.265 217 Q C 0.835 176.845 176.000 0.017 0.000 1.022 217 Q CA -0.687 55.124 55.803 0.014 0.000 0.853 217 Q CB 1.530 30.274 28.738 0.010 0.000 1.327 217 Q HN 0.925 nan 8.270 nan 0.000 0.449 218 E N 0.805 121.017 120.200 0.020 0.000 2.472 218 E HA -0.041 4.320 4.350 0.019 0.000 0.200 218 E C 0.356 176.966 176.600 0.017 0.000 1.046 218 E CA 0.809 57.221 56.400 0.021 0.000 0.871 218 E CB -0.175 29.539 29.700 0.023 0.000 0.806 218 E HN 0.794 nan 8.360 nan 0.000 0.533 219 S N 0.000 115.709 115.700 0.015 0.000 2.498 219 S HA 0.000 4.481 4.470 0.019 0.000 0.327 219 S CA 0.000 58.208 58.200 0.013 0.000 1.107 219 S CB 0.000 63.207 63.200 0.012 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517