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 1v1m_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHFTFQPXXX XXEYGQTQKM NLFQSVTSAL DNSLAKDPTA VIFGEDVAFG DATA SEQUENCE GVFRCTVGLR DKYGKDRVFN TPLCEQGIVG FGIGIAVTGA TAIAEIQFAD DATA SEQUENCE YIFPAFDQIV NEAAKYRYRS GDLFNCGSLT IRSPWGCVGH GALYHSQSPE DATA SEQUENCE AFFAHCPGIK VVIPRSPFQA KGLLLSCIED KNPCIFFEPK ILYRAAAEEV DATA SEQUENCE PIEPYNIPLS QAEVIQEGSD VTLVAWGTQV HVIREVASMA KEKLGVSCEV DATA SEQUENCE IDLRTIIPWD VDTICKSVIK TGRLLISHEA PLTGGFASEI SSTVQEECFL DATA SEQUENCE NLEAPISRVC GYDTPFPHIF EPFYIPDKWK CYDALRKMIN Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 3 H N 0.530 119.666 119.070 0.109 0.000 2.548 3 H HA 0.349 4.905 4.556 -0.000 0.000 0.265 3 H C 0.004 175.436 175.328 0.174 0.000 0.969 3 H CA 0.992 57.120 56.048 0.133 0.000 1.155 3 H CB -0.011 29.844 29.762 0.155 0.000 1.394 3 H HN 0.848 nan 8.280 nan 0.000 0.570 4 F N 0.230 119.960 119.950 -0.366 0.000 2.629 4 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 4 F C -1.321 174.411 175.800 -0.113 0.000 1.081 4 F CA -1.331 56.518 58.000 -0.251 0.000 0.954 4 F CB 1.842 40.635 39.000 -0.344 0.000 1.337 4 F HN -0.207 nan 8.300 nan 0.000 0.474 5 T N 3.228 117.687 114.554 -0.159 0.000 2.840 5 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 5 T C -1.354 173.358 174.700 0.020 0.000 0.991 5 T CA -0.251 61.716 62.100 -0.222 0.000 0.964 5 T CB 0.744 69.524 68.868 -0.147 0.000 0.954 5 T HN 0.619 nan 8.240 nan 0.000 0.438 6 F N 3.421 123.301 119.950 -0.116 0.000 2.399 6 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 6 F C 0.866 176.584 175.800 -0.138 0.000 1.106 6 F CA 0.143 58.014 58.000 -0.215 0.000 1.196 6 F CB 0.857 39.787 39.000 -0.117 0.000 1.163 6 F HN 0.427 nan 8.300 nan 0.000 0.547 7 Q N 4.418 123.515 119.800 -1.172 0.000 2.965 7 Q HA 0.394 4.734 4.340 -0.000 0.000 0.217 7 Q C -1.985 173.564 176.000 -0.751 0.000 1.113 7 Q CA 0.043 55.417 55.803 -0.715 0.000 0.373 7 Q CB -0.806 27.717 28.738 -0.357 0.000 5.238 7 Q HN 0.502 nan 8.270 nan 0.000 0.337 15 Y N 1.437 121.718 120.300 -0.033 0.000 2.641 15 Y HA 0.499 5.049 4.550 -0.000 0.000 0.248 15 Y C 1.006 176.894 175.900 -0.020 0.000 1.170 15 Y CA 0.290 58.365 58.100 -0.041 0.000 1.201 15 Y CB 1.909 40.281 38.460 -0.147 0.000 1.232 15 Y HN 0.314 nan 8.280 nan 0.000 0.537 16 G N 0.794 109.649 108.800 0.092 0.000 2.615 16 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 16 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 16 G C -0.609 174.330 174.900 0.065 0.000 1.339 16 G CA -0.740 44.400 45.100 0.067 0.000 0.884 16 G HN 0.227 nan 8.290 nan 0.000 0.559 17 Q N 0.699 120.531 119.800 0.054 0.000 2.274 17 Q HA 0.469 4.809 4.340 -0.000 0.000 0.280 17 Q C 0.970 177.002 176.000 0.054 0.000 1.047 17 Q CA 0.861 56.691 55.803 0.045 0.000 0.907 17 Q CB 0.218 28.979 28.738 0.038 0.000 1.171 17 Q HN 1.054 nan 8.270 nan 0.000 0.381 18 T N 1.128 115.711 114.554 0.049 0.000 2.949 18 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 18 T C -0.749 173.977 174.700 0.043 0.000 1.034 18 T CA -0.874 61.258 62.100 0.055 0.000 1.018 18 T CB 1.773 70.678 68.868 0.062 0.000 1.135 18 T HN 0.731 nan 8.240 nan 0.000 0.532 19 Q N 0.055 119.882 119.800 0.046 0.000 2.462 19 Q HA 0.453 4.793 4.340 -0.000 0.000 0.285 19 Q C -1.226 174.793 176.000 0.033 0.000 1.035 19 Q CA -1.227 54.595 55.803 0.032 0.000 0.799 19 Q CB 1.851 30.602 28.738 0.022 0.000 1.452 19 Q HN 0.756 nan 8.270 nan 0.000 0.404 20 K N 2.296 122.709 120.400 0.021 0.000 2.447 20 K HA 0.218 4.538 4.320 -0.000 0.000 0.281 20 K C -1.055 175.537 176.600 -0.013 0.000 1.031 20 K CA 0.519 56.816 56.287 0.016 0.000 1.019 20 K CB 0.394 32.901 32.500 0.012 0.000 0.918 20 K HN 0.692 nan 8.250 nan 0.000 0.476 21 M N 4.111 123.699 119.600 -0.020 0.000 2.371 21 M HA 0.145 4.625 4.480 -0.000 0.000 0.287 21 M C -0.648 175.585 176.300 -0.111 0.000 1.149 21 M CA -1.132 54.119 55.300 -0.080 0.000 0.929 21 M CB 2.049 34.620 32.600 -0.049 0.000 1.683 21 M HN 0.715 nan 8.290 nan 0.000 0.470 22 N N 1.726 120.291 118.700 -0.226 0.000 2.366 22 N HA 0.287 5.027 4.740 -0.000 0.000 0.277 22 N C 0.350 175.735 175.510 -0.209 0.000 1.275 22 N CA -0.635 52.273 53.050 -0.236 0.000 0.964 22 N CB 0.637 38.958 38.487 -0.277 0.000 1.167 22 N HN 0.812 nan 8.380 nan 0.000 0.568 23 L N -1.071 120.086 121.223 -0.110 0.000 2.109 23 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 23 L C 2.040 179.007 176.870 0.161 0.000 1.086 23 L CA 1.179 56.035 54.840 0.026 0.000 0.760 23 L CB -0.473 41.605 42.059 0.031 0.000 0.910 23 L HN 0.653 nan 8.230 nan 0.000 0.437 24 F N -0.355 119.706 119.950 0.185 0.000 2.171 24 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 24 F C 2.201 177.990 175.800 -0.017 0.000 1.090 24 F CA 1.247 59.255 58.000 0.013 0.000 1.293 24 F CB -1.100 37.741 39.000 -0.265 0.000 1.013 24 F HN 0.088 nan 8.300 nan 0.000 0.486 25 Q N 0.941 120.466 119.800 -0.458 0.000 2.119 25 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 25 Q C 2.532 178.483 176.000 -0.083 0.000 0.972 25 Q CA 1.952 57.594 55.803 -0.267 0.000 0.847 25 Q CB -0.335 28.159 28.738 -0.407 0.000 0.903 25 Q HN 0.678 nan 8.270 nan 0.000 0.433 26 S N -0.401 115.260 115.700 -0.064 0.000 2.402 26 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 26 S C 2.024 176.617 174.600 -0.011 0.000 1.021 26 S CA 0.926 59.114 58.200 -0.019 0.000 0.974 26 S CB -0.393 62.810 63.200 0.004 0.000 0.800 26 S HN 0.140 nan 8.310 nan 0.000 0.484 27 V N 2.296 122.235 119.914 0.042 0.000 2.307 27 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 27 V C 2.896 178.989 176.094 -0.001 0.000 1.045 27 V CA 2.268 64.592 62.300 0.040 0.000 1.024 27 V CB -1.475 30.433 31.823 0.142 0.000 0.651 27 V HN 0.603 nan 8.190 nan 0.000 0.449 28 T N -0.708 113.867 114.554 0.035 0.000 2.720 28 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 28 T C 2.120 176.821 174.700 0.003 0.000 1.037 28 T CA 1.919 64.036 62.100 0.027 0.000 1.144 28 T CB -0.333 68.577 68.868 0.069 0.000 0.864 28 T HN 0.487 nan 8.240 nan 0.000 0.444 29 S N 0.859 116.553 115.700 -0.009 0.000 2.368 29 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 29 S C 2.434 176.999 174.600 -0.057 0.000 1.029 29 S CA 1.233 59.423 58.200 -0.016 0.000 0.988 29 S CB -0.574 62.620 63.200 -0.010 0.000 0.838 29 S HN 0.522 nan 8.310 nan 0.000 0.462 30 A N 1.568 124.322 122.820 -0.108 0.000 1.883 30 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 30 A C 2.228 179.717 177.584 -0.159 0.000 1.186 30 A CA 1.649 53.577 52.037 -0.182 0.000 0.624 30 A CB -0.896 17.953 19.000 -0.251 0.000 0.822 30 A HN 0.585 nan 8.150 nan 0.000 0.444 31 L N -0.745 120.403 121.223 -0.125 0.000 2.056 31 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 31 L C 2.479 179.280 176.870 -0.115 0.000 1.078 31 L CA 1.508 56.271 54.840 -0.127 0.000 0.749 31 L CB -0.580 41.422 42.059 -0.096 0.000 0.901 31 L HN 0.416 nan 8.230 nan 0.000 0.433 32 D N 0.586 120.966 120.400 -0.034 0.000 2.084 32 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 32 D C 1.790 178.093 176.300 0.005 0.000 0.990 32 D CA 1.584 55.622 54.000 0.063 0.000 0.826 32 D CB -0.160 40.714 40.800 0.124 0.000 0.971 32 D HN 0.331 nan 8.370 nan 0.000 0.453 33 N N -0.362 118.323 118.700 -0.025 0.000 2.094 33 N HA -0.144 4.595 4.740 -0.000 0.000 0.191 33 N C 1.993 177.447 175.510 -0.093 0.000 1.023 33 N CA 1.372 54.397 53.050 -0.041 0.000 0.857 33 N CB -0.058 38.389 38.487 -0.066 0.000 1.013 33 N HN 0.041 nan 8.380 nan 0.000 0.426 34 S N 1.039 116.652 115.700 -0.144 0.000 2.348 34 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 34 S C 1.982 176.456 174.600 -0.209 0.000 1.033 34 S CA 0.775 58.873 58.200 -0.169 0.000 1.010 34 S CB -0.255 62.832 63.200 -0.188 0.000 0.891 34 S HN 0.246 nan 8.310 nan 0.000 0.442 35 L N 1.081 122.102 121.223 -0.337 0.000 2.131 35 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 35 L C 2.772 179.374 176.870 -0.447 0.000 1.092 35 L CA 1.309 55.814 54.840 -0.559 0.000 0.759 35 L CB -1.062 40.310 42.059 -1.144 0.000 0.903 35 L HN 0.334 nan 8.230 nan 0.000 0.435 36 A N 1.267 123.952 122.820 -0.226 0.000 1.933 36 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 36 A C 2.258 179.848 177.584 0.009 0.000 1.175 36 A CA 1.910 53.980 52.037 0.055 0.000 0.628 36 A CB -0.282 18.805 19.000 0.144 0.000 0.814 36 A HN 0.559 nan 8.150 nan 0.000 0.444 37 K N -1.526 118.850 120.400 -0.041 0.000 2.353 37 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 37 K C -0.635 175.940 176.600 -0.042 0.000 1.031 37 K CA 0.508 56.778 56.287 -0.028 0.000 1.079 37 K CB 0.264 32.746 32.500 -0.031 0.000 0.857 37 K HN 0.178 nan 8.250 nan 0.000 0.535 38 D N 2.016 122.374 120.400 -0.069 0.000 2.420 38 D HA 0.207 4.847 4.640 -0.000 0.000 0.255 38 D C -2.026 174.237 176.300 -0.063 0.000 1.185 38 D CA -2.472 51.489 54.000 -0.064 0.000 0.904 38 D CB 1.958 42.710 40.800 -0.081 0.000 1.102 38 D HN -0.129 nan 8.370 nan 0.000 0.534 39 P HA -0.078 nan 4.420 nan 0.000 0.230 39 P C 1.206 178.500 177.300 -0.010 0.000 1.158 39 P CA 0.855 63.947 63.100 -0.014 0.000 0.769 39 P CB -0.028 31.676 31.700 0.006 0.000 0.807 40 T N -3.257 111.286 114.554 -0.019 0.000 3.055 40 T HA 0.215 4.565 4.350 -0.000 0.000 0.265 40 T C 1.034 175.731 174.700 -0.005 0.000 1.111 40 T CA 0.133 62.227 62.100 -0.010 0.000 1.118 40 T CB -0.685 68.172 68.868 -0.019 0.000 0.909 40 T HN 0.067 nan 8.240 nan 0.000 0.501 41 A N 1.960 124.761 122.820 -0.033 0.000 2.440 41 A HA 0.590 4.910 4.320 -0.000 0.000 0.251 41 A C 0.314 177.899 177.584 0.003 0.000 1.089 41 A CA -0.345 51.669 52.037 -0.038 0.000 0.779 41 A CB 0.071 19.012 19.000 -0.100 0.000 1.022 41 A HN 1.100 nan 8.150 nan 0.000 0.492 42 V N 0.515 120.470 119.914 0.068 0.000 3.007 42 V HA 0.825 4.944 4.120 -0.000 0.000 0.311 42 V C -0.640 175.518 176.094 0.106 0.000 1.120 42 V CA -0.885 61.508 62.300 0.155 0.000 0.980 42 V CB 1.714 33.748 31.823 0.351 0.000 1.033 42 V HN 0.696 nan 8.190 nan 0.000 0.429 43 I N 3.987 124.560 120.570 0.006 0.000 2.465 43 I HA 0.805 4.975 4.170 -0.000 0.000 0.291 43 I C -0.833 175.084 176.117 -0.332 0.000 1.014 43 I CA -0.393 60.787 61.300 -0.200 0.000 1.093 43 I CB 1.840 39.743 38.000 -0.161 0.000 1.267 43 I HN 0.886 nan 8.210 nan 0.000 0.431 44 F N 3.248 122.959 119.950 -0.399 0.000 2.713 44 F HA 0.976 5.503 4.527 -0.000 0.000 0.311 44 F C -0.141 175.528 175.800 -0.218 0.000 1.141 44 F CA -0.708 56.965 58.000 -0.546 0.000 0.939 44 F CB 1.464 39.932 39.000 -0.888 0.000 1.325 44 F HN 0.695 nan 8.300 nan 0.000 0.453 45 G N 0.560 109.357 108.800 -0.005 0.000 2.352 45 G HA2 0.267 4.227 3.960 -0.000 0.000 0.283 45 G HA3 0.267 4.227 3.960 -0.000 0.000 0.283 45 G C -2.128 172.800 174.900 0.047 0.000 1.308 45 G CA -1.126 43.991 45.100 0.028 0.000 0.892 45 G HN 0.867 nan 8.290 nan 0.000 0.504 46 E N 1.326 121.562 120.200 0.060 0.000 2.257 46 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 46 E C -0.418 176.227 176.600 0.074 0.000 1.049 46 E CA 0.100 56.537 56.400 0.062 0.000 0.876 46 E CB 0.562 30.307 29.700 0.074 0.000 1.035 46 E HN 0.467 nan 8.360 nan 0.000 0.419 47 D N 1.640 122.077 120.400 0.062 0.000 2.911 47 D HA -0.180 4.459 4.640 -0.000 0.000 0.227 47 D C 1.096 177.546 176.300 0.250 0.000 1.164 47 D CA 0.936 54.997 54.000 0.102 0.000 0.782 47 D CB -1.444 39.406 40.800 0.085 0.000 1.094 47 D HN 0.406 nan 8.370 nan 0.000 0.425 48 V N -2.913 117.086 119.914 0.143 0.000 2.719 48 V HA 0.090 4.210 4.120 -0.000 0.000 0.252 48 V C 2.499 178.676 176.094 0.139 0.000 1.065 48 V CA 1.619 63.979 62.300 0.100 0.000 1.086 48 V CB -0.218 31.602 31.823 -0.003 0.000 0.700 48 V HN 0.292 nan 8.190 nan 0.000 0.467 49 A N 1.767 124.697 122.820 0.183 0.000 1.902 49 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 49 A C 1.976 179.696 177.584 0.226 0.000 1.181 49 A CA 1.968 54.113 52.037 0.180 0.000 0.623 49 A CB -0.931 18.167 19.000 0.165 0.000 0.818 49 A HN 0.976 nan 8.150 nan 0.000 0.443 50 F N -0.839 119.111 119.950 -0.000 0.000 2.802 50 F HA 0.425 4.952 4.527 -0.000 0.000 0.300 50 F C 1.160 176.941 175.800 -0.031 0.000 1.168 50 F CA 0.133 58.126 58.000 -0.013 0.000 1.433 50 F CB -0.698 38.291 39.000 -0.019 0.000 1.115 50 F HN 0.397 nan 8.300 nan 0.000 0.582 51 G N -0.907 107.744 108.800 -0.248 0.000 2.260 51 G HA2 0.260 4.220 3.960 -0.000 0.000 0.179 51 G HA3 0.260 4.220 3.960 -0.000 0.000 0.179 51 G C 0.753 175.399 174.900 -0.423 0.000 1.002 51 G CA -0.047 44.820 45.100 -0.387 0.000 0.677 51 G HN 1.550 nan 8.290 nan 0.000 0.486 52 G N -1.677 106.913 108.800 -0.350 0.000 2.712 52 G HA2 0.181 4.140 3.960 -0.000 0.000 0.686 52 G HA3 0.181 4.140 3.960 -0.000 0.000 0.686 52 G C 1.036 175.806 174.900 -0.215 0.000 1.321 52 G CA 0.714 45.744 45.100 -0.118 0.000 0.813 52 G HN 1.772 nan 8.290 nan 0.000 0.599 53 V N -1.887 117.987 119.914 -0.066 0.000 2.970 53 V HA 0.269 4.389 4.120 -0.000 0.000 0.260 53 V C 1.844 177.561 176.094 -0.628 0.000 1.100 53 V CA 2.201 64.356 62.300 -0.242 0.000 1.122 53 V CB -0.591 31.087 31.823 -0.243 0.000 0.721 53 V HN 0.831 nan 8.190 nan 0.000 0.483 54 F N 0.362 120.114 119.950 -0.331 0.000 2.668 54 F HA 0.579 5.106 4.527 -0.000 0.000 0.301 54 F C 1.409 176.717 175.800 -0.819 0.000 1.106 54 F CA -0.644 57.025 58.000 -0.550 0.000 1.289 54 F CB 0.015 38.611 39.000 -0.673 0.000 1.006 54 F HN -0.005 nan 8.300 nan 0.000 0.535 55 R N -1.954 118.205 120.500 -0.569 0.000 3.989 55 R HA -0.237 4.103 4.340 -0.000 0.000 0.377 55 R C 1.014 177.071 176.300 -0.404 0.000 1.158 55 R CA 0.815 56.525 56.100 -0.651 0.000 1.035 55 R CB -2.573 27.078 30.300 -1.081 0.000 1.557 55 R HN 0.400 nan 8.270 nan 0.000 0.551 56 C N -0.151 118.978 119.300 -0.286 0.000 2.456 56 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 56 C C 2.149 177.111 174.990 -0.048 0.000 1.427 56 C CA 1.316 60.278 59.018 -0.093 0.000 1.778 56 C CB -0.635 27.054 27.740 -0.085 0.000 1.842 56 C HN 0.661 nan 8.230 nan 0.000 0.531 57 T N -2.674 111.825 114.554 -0.091 0.000 3.215 57 T HA 0.295 4.645 4.350 -0.000 0.000 0.271 57 T C 0.092 174.760 174.700 -0.054 0.000 1.012 57 T CA -0.098 61.970 62.100 -0.053 0.000 0.899 57 T CB -0.405 68.436 68.868 -0.046 0.000 1.089 57 T HN 0.069 nan 8.240 nan 0.000 0.552 58 V N 2.100 121.965 119.914 -0.082 0.000 2.599 58 V HA 0.416 4.536 4.120 -0.000 0.000 0.300 58 V C 1.769 177.854 176.094 -0.015 0.000 1.034 58 V CA 1.451 63.703 62.300 -0.081 0.000 1.115 58 V CB -0.062 31.707 31.823 -0.090 0.000 0.934 58 V HN 0.881 nan 8.190 nan 0.000 0.485 59 G N 3.515 112.309 108.800 -0.011 0.000 2.205 59 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 59 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 59 G C 0.679 175.595 174.900 0.028 0.000 0.980 59 G CA 0.598 45.701 45.100 0.005 0.000 0.632 59 G HN 0.606 nan 8.290 nan 0.000 0.533 60 L N -0.330 120.932 121.223 0.065 0.000 2.072 60 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 60 L C 2.869 179.844 176.870 0.175 0.000 1.079 60 L CA 1.701 56.635 54.840 0.157 0.000 0.752 60 L CB -0.418 41.731 42.059 0.150 0.000 0.906 60 L HN 0.368 nan 8.230 nan 0.000 0.436 61 R N 0.343 120.914 120.500 0.119 0.000 2.075 61 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 61 R C 1.849 178.198 176.300 0.082 0.000 1.126 61 R CA 1.753 57.927 56.100 0.125 0.000 0.963 61 R CB -0.098 30.272 30.300 0.117 0.000 0.858 61 R HN 0.272 nan 8.270 nan 0.000 0.435 62 D N 0.408 120.833 120.400 0.041 0.000 2.144 62 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 62 D C 1.673 177.946 176.300 -0.045 0.000 0.984 62 D CA 1.261 55.264 54.000 0.005 0.000 0.834 62 D CB -0.041 40.755 40.800 -0.006 0.000 0.955 62 D HN 0.267 nan 8.370 nan 0.000 0.465 63 K N -0.798 119.542 120.400 -0.100 0.000 2.062 63 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 63 K C 1.331 177.685 176.600 -0.410 0.000 1.051 63 K CA 1.017 57.115 56.287 -0.315 0.000 0.941 63 K CB 0.068 32.274 32.500 -0.489 0.000 0.719 63 K HN 0.138 nan 8.250 nan 0.000 0.440 64 Y N -0.773 119.546 120.300 0.032 0.000 2.430 64 Y HA 0.318 4.868 4.550 -0.000 0.000 0.248 64 Y C 0.488 176.419 175.900 0.052 0.000 1.108 64 Y CA 0.250 58.372 58.100 0.038 0.000 1.264 64 Y CB 1.570 40.053 38.460 0.038 0.000 1.172 64 Y HN 0.223 nan 8.280 nan 0.000 0.520 65 G N 1.002 109.899 108.800 0.162 0.000 2.629 65 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 65 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 65 G C 0.493 175.485 174.900 0.154 0.000 1.232 65 G CA -0.357 44.819 45.100 0.126 0.000 0.803 65 G HN 0.267 nan 8.290 nan 0.000 0.638 66 K N -0.542 119.932 120.400 0.122 0.000 2.283 66 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 66 K C 1.548 178.246 176.600 0.164 0.000 1.048 66 K CA 1.942 58.313 56.287 0.141 0.000 0.948 66 K CB -0.037 32.516 32.500 0.087 0.000 0.742 66 K HN 0.568 nan 8.250 nan 0.000 0.458 67 D N 1.084 121.553 120.400 0.115 0.000 2.347 67 D HA -0.121 4.518 4.640 -0.000 0.000 0.215 67 D C 1.481 177.938 176.300 0.261 0.000 0.976 67 D CA 0.501 54.542 54.000 0.068 0.000 0.884 67 D CB 0.021 40.829 40.800 0.014 0.000 0.915 67 D HN 0.328 nan 8.370 nan 0.000 0.526 68 R N -0.267 120.428 120.500 0.325 0.000 2.279 68 R HA 0.250 4.590 4.340 -0.000 0.000 0.195 68 R C -0.114 176.386 176.300 0.333 0.000 0.905 68 R CA 0.101 56.403 56.100 0.336 0.000 1.044 68 R CB 1.606 32.028 30.300 0.203 0.000 1.056 68 R HN -0.008 nan 8.270 nan 0.000 0.535 69 V N 2.636 122.758 119.914 0.346 0.000 2.445 69 V HA 0.377 4.497 4.120 -0.000 0.000 0.283 69 V C -1.099 175.155 176.094 0.267 0.000 1.014 69 V CA -0.841 61.569 62.300 0.184 0.000 0.852 69 V CB 0.927 32.834 31.823 0.139 0.000 1.021 69 V HN 0.167 nan 8.190 nan 0.000 0.435 70 F N 1.634 121.671 119.950 0.146 0.000 2.654 70 F HA 0.693 5.220 4.527 -0.000 0.000 0.308 70 F C -0.638 175.234 175.800 0.121 0.000 1.108 70 F CA -1.180 56.890 58.000 0.118 0.000 0.957 70 F CB 1.399 40.457 39.000 0.098 0.000 1.309 70 F HN 0.203 nan 8.300 nan 0.000 0.446 71 N N 1.388 120.257 118.700 0.281 0.000 2.529 71 N HA 0.387 5.127 4.740 -0.000 0.000 0.278 71 N C -0.176 175.454 175.510 0.200 0.000 1.146 71 N CA -0.050 53.099 53.050 0.165 0.000 0.980 71 N CB 1.638 40.187 38.487 0.103 0.000 1.124 71 N HN 0.905 nan 8.380 nan 0.000 0.458 72 T N -1.405 113.214 114.554 0.110 0.000 2.936 72 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 72 T C -2.340 172.365 174.700 0.008 0.000 1.003 72 T CA -1.656 60.464 62.100 0.034 0.000 1.005 72 T CB 0.865 69.734 68.868 0.001 0.000 1.097 72 T HN 0.146 nan 8.240 nan 0.000 0.532 73 P HA 0.180 nan 4.420 nan 0.000 0.271 73 P C -0.457 176.841 177.300 -0.002 0.000 1.233 73 P CA -0.610 62.479 63.100 -0.018 0.000 0.789 73 P CB 0.304 31.985 31.700 -0.031 0.000 0.951 74 L N 2.152 123.372 121.223 -0.005 0.000 2.395 74 L HA 0.254 4.594 4.340 -0.000 0.000 0.268 74 L C -0.747 176.125 176.870 0.003 0.000 1.223 74 L CA 0.078 54.917 54.840 -0.002 0.000 1.093 74 L CB -0.785 41.262 42.059 -0.020 0.000 1.349 74 L HN 0.391 nan 8.230 nan 0.000 0.427 75 C N 3.029 122.345 119.300 0.026 0.000 3.226 75 C HA 0.226 4.686 4.460 -0.000 0.000 0.365 75 C C 1.049 176.083 174.990 0.074 0.000 1.027 75 C CA -0.615 58.426 59.018 0.039 0.000 1.319 75 C CB 0.594 28.351 27.740 0.028 0.000 1.718 75 C HN 0.864 nan 8.230 nan 0.000 0.554 76 E N 1.135 121.390 120.200 0.092 0.000 2.106 76 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 76 E C 2.233 178.917 176.600 0.139 0.000 0.984 76 E CA 1.839 58.316 56.400 0.129 0.000 0.806 76 E CB 0.045 29.840 29.700 0.157 0.000 0.750 76 E HN 0.926 nan 8.360 nan 0.000 0.458 77 Q N -0.195 119.682 119.800 0.128 0.000 2.124 77 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 77 Q C 2.165 178.244 176.000 0.131 0.000 0.977 77 Q CA 1.626 57.509 55.803 0.133 0.000 0.850 77 Q CB -0.548 28.262 28.738 0.120 0.000 0.901 77 Q HN 0.284 nan 8.270 nan 0.000 0.429 78 G N 1.592 110.460 108.800 0.114 0.000 2.408 78 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 78 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 78 G C 1.479 176.482 174.900 0.173 0.000 1.150 78 G CA 0.705 45.875 45.100 0.117 0.000 0.776 78 G HN 0.304 nan 8.290 nan 0.000 0.542 79 I N 0.356 121.033 120.570 0.179 0.000 2.179 79 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 79 I C 2.738 179.070 176.117 0.357 0.000 1.088 79 I CA 0.623 62.092 61.300 0.282 0.000 1.357 79 I CB -0.142 37.995 38.000 0.229 0.000 1.051 79 I HN 0.033 nan 8.210 nan 0.000 0.409 80 V N 0.701 120.756 119.914 0.235 0.000 2.379 80 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 80 V C 2.554 178.753 176.094 0.176 0.000 1.044 80 V CA 2.053 64.468 62.300 0.193 0.000 1.036 80 V CB -1.282 30.623 31.823 0.135 0.000 0.664 80 V HN 0.554 nan 8.190 nan 0.000 0.453 81 G N -0.761 108.141 108.800 0.171 0.000 2.418 81 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 81 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 81 G C 1.570 176.554 174.900 0.139 0.000 1.158 81 G CA 0.980 46.163 45.100 0.138 0.000 0.771 81 G HN 0.466 nan 8.290 nan 0.000 0.545 82 F N 2.361 122.329 119.950 0.029 0.000 2.065 82 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 82 F C 2.615 178.374 175.800 -0.067 0.000 1.112 82 F CA 1.982 59.957 58.000 -0.041 0.000 1.212 82 F CB -0.529 38.427 39.000 -0.073 0.000 0.975 82 F HN 0.124 nan 8.300 nan 0.000 0.476 83 G N 0.679 109.560 108.800 0.135 0.000 2.440 83 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 83 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 83 G C 1.811 176.689 174.900 -0.037 0.000 1.154 83 G CA 1.307 46.505 45.100 0.165 0.000 0.767 83 G HN 0.497 nan 8.290 nan 0.000 0.552 84 I N 1.227 121.766 120.570 -0.052 0.000 2.163 84 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 84 I C 3.100 179.072 176.117 -0.241 0.000 1.085 84 I CA 1.123 62.321 61.300 -0.169 0.000 1.347 84 I CB -0.494 37.414 38.000 -0.153 0.000 1.044 84 I HN 0.260 nan 8.210 nan 0.000 0.408 85 G N 1.106 109.786 108.800 -0.201 0.000 2.446 85 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 85 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 85 G C 1.689 176.443 174.900 -0.244 0.000 1.168 85 G CA 0.714 45.691 45.100 -0.205 0.000 0.771 85 G HN 0.317 nan 8.290 nan 0.000 0.551 86 I N 1.490 121.849 120.570 -0.352 0.000 2.151 86 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 86 I C 3.295 179.316 176.117 -0.161 0.000 1.080 86 I CA 1.271 62.399 61.300 -0.286 0.000 1.339 86 I CB -0.265 37.532 38.000 -0.338 0.000 1.039 86 I HN 0.264 nan 8.210 nan 0.000 0.409 87 A N 0.117 122.847 122.820 -0.150 0.000 1.972 87 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 87 A C 2.401 179.915 177.584 -0.116 0.000 1.169 87 A CA 1.372 53.336 52.037 -0.121 0.000 0.635 87 A CB -0.857 18.067 19.000 -0.128 0.000 0.810 87 A HN 0.268 nan 8.150 nan 0.000 0.446 88 V N 0.723 120.549 119.914 -0.146 0.000 2.469 88 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 88 V C 2.870 178.980 176.094 0.027 0.000 1.064 88 V CA 2.340 64.606 62.300 -0.056 0.000 1.066 88 V CB -1.156 30.633 31.823 -0.057 0.000 0.667 88 V HN 0.866 nan 8.190 nan 0.000 0.461 89 T N -2.890 111.653 114.554 -0.019 0.000 3.118 89 T HA 0.252 4.602 4.350 -0.000 0.000 0.260 89 T C 1.523 176.216 174.700 -0.013 0.000 1.139 89 T CA 1.101 63.199 62.100 -0.004 0.000 1.085 89 T CB 0.492 69.343 68.868 -0.030 0.000 0.934 89 T HN 0.928 nan 8.240 nan 0.000 0.518 90 G N 0.811 109.596 108.800 -0.026 0.000 2.194 90 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.236 90 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.236 90 G C 0.276 175.154 174.900 -0.036 0.000 0.987 90 G CA -0.166 44.916 45.100 -0.029 0.000 0.635 90 G HN 1.167 nan 8.290 nan 0.000 0.520 91 A N 0.569 123.364 122.820 -0.041 0.000 2.388 91 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 91 A C 0.730 178.292 177.584 -0.035 0.000 1.095 91 A CA 0.902 52.918 52.037 -0.036 0.000 0.791 91 A CB 0.359 19.339 19.000 -0.033 0.000 1.029 91 A HN 0.735 nan 8.150 nan 0.000 0.489 92 T N 2.195 116.731 114.554 -0.031 0.000 2.799 92 T HA 0.435 4.784 4.350 -0.000 0.000 0.296 92 T C 0.307 175.011 174.700 0.007 0.000 0.947 92 T CA 0.860 62.938 62.100 -0.036 0.000 1.141 92 T CB 0.273 69.106 68.868 -0.059 0.000 0.891 92 T HN 0.967 nan 8.240 nan 0.000 0.533 93 A N 4.777 127.612 122.820 0.025 0.000 2.291 93 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 93 A C -0.156 177.437 177.584 0.014 0.000 1.224 93 A CA -0.747 51.388 52.037 0.163 0.000 0.821 93 A CB 0.365 19.493 19.000 0.214 0.000 1.172 93 A HN 0.880 nan 8.150 nan 0.000 0.494 94 I N 3.066 123.562 120.570 -0.123 0.000 2.412 94 I HA 0.422 4.592 4.170 -0.000 0.000 0.279 94 I C 0.653 176.361 176.117 -0.682 0.000 1.063 94 I CA -0.205 60.909 61.300 -0.310 0.000 1.193 94 I CB 1.310 39.164 38.000 -0.244 0.000 1.370 94 I HN 0.660 nan 8.210 nan 0.000 0.479 95 A N 5.328 127.738 122.820 -0.684 0.000 2.316 95 A HA 0.490 4.810 4.320 -0.000 0.000 0.284 95 A C -0.172 177.156 177.584 -0.426 0.000 1.115 95 A CA -0.325 51.191 52.037 -0.869 0.000 0.812 95 A CB 0.841 19.605 19.000 -0.394 0.000 1.064 95 A HN 0.725 nan 8.150 nan 0.000 0.489 96 E N 1.625 121.624 120.200 -0.335 0.000 2.171 96 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 96 E C -1.297 175.284 176.600 -0.031 0.000 0.916 96 E CA -0.619 55.699 56.400 -0.137 0.000 0.774 96 E CB 0.871 30.509 29.700 -0.102 0.000 1.128 96 E HN 0.498 nan 8.360 nan 0.000 0.403 97 I N 4.428 125.016 120.570 0.030 0.000 2.354 97 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 97 I C 1.255 177.473 176.117 0.167 0.000 0.989 97 I CA 0.023 61.395 61.300 0.120 0.000 1.188 97 I CB 1.453 39.531 38.000 0.130 0.000 1.342 97 I HN 0.835 nan 8.210 nan 0.000 0.457 98 Q N 4.289 124.242 119.800 0.254 0.000 2.096 98 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 98 Q C -0.552 175.557 176.000 0.182 0.000 0.982 98 Q CA 1.782 57.752 55.803 0.279 0.000 0.850 98 Q CB 0.327 29.312 28.738 0.411 0.000 0.901 98 Q HN 0.510 nan 8.270 nan 0.000 0.422 99 F N -2.758 117.355 119.950 0.272 0.000 2.576 99 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 99 F C 0.542 176.351 175.800 0.014 0.000 1.078 99 F CA -0.458 57.591 58.000 0.081 0.000 0.921 99 F CB 1.346 40.272 39.000 -0.123 0.000 1.232 99 F HN -0.120 nan 8.300 nan 0.000 0.459 100 A N 0.841 123.761 122.820 0.167 0.000 2.024 100 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 100 A C 1.511 179.064 177.584 -0.053 0.000 1.164 100 A CA 2.120 54.230 52.037 0.121 0.000 0.643 100 A CB -0.828 18.192 19.000 0.034 0.000 0.806 100 A HN 0.869 nan 8.150 nan 0.000 0.451 101 D N -1.342 119.001 120.400 -0.095 0.000 2.221 101 D HA -0.155 4.484 4.640 -0.000 0.000 0.204 101 D C 0.490 176.743 176.300 -0.080 0.000 0.982 101 D CA 1.188 55.110 54.000 -0.131 0.000 0.857 101 D CB -0.286 40.357 40.800 -0.262 0.000 0.934 101 D HN 0.657 nan 8.370 nan 0.000 0.475 102 Y N -0.128 120.266 120.300 0.157 0.000 2.571 102 Y HA 0.355 4.905 4.550 -0.000 0.000 0.275 102 Y C 1.407 177.350 175.900 0.071 0.000 1.179 102 Y CA -1.049 57.132 58.100 0.136 0.000 1.242 102 Y CB -0.584 37.986 38.460 0.183 0.000 1.126 102 Y HN 0.000 nan 8.280 nan 0.000 0.524 103 I N -1.061 119.514 120.570 0.009 0.000 3.059 103 I HA -0.180 3.990 4.170 -0.000 0.000 0.270 103 I C 1.321 177.506 176.117 0.114 0.000 1.238 103 I CA 0.770 62.103 61.300 0.055 0.000 1.478 103 I CB 0.010 38.062 38.000 0.087 0.000 1.097 103 I HN 0.020 nan 8.210 nan 0.000 0.455 104 F N 1.641 121.767 119.950 0.294 0.000 2.216 104 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 104 F C -0.455 175.466 175.800 0.201 0.000 1.085 104 F CA 0.709 58.823 58.000 0.190 0.000 1.326 104 F CB -2.436 36.553 39.000 -0.018 0.000 1.027 104 F HN 0.162 nan 8.300 nan 0.000 0.497 105 P HA -0.144 nan 4.420 nan 0.000 0.219 105 P C 1.155 178.600 177.300 0.241 0.000 1.146 105 P CA 1.818 65.058 63.100 0.234 0.000 0.808 105 P CB -0.107 31.701 31.700 0.180 0.000 0.779 106 A N -2.578 120.407 122.820 0.274 0.000 2.307 106 A HA 0.081 4.400 4.320 -0.000 0.000 0.218 106 A C 1.558 179.334 177.584 0.320 0.000 1.228 106 A CA -0.205 51.985 52.037 0.255 0.000 0.857 106 A CB -1.514 17.613 19.000 0.212 0.000 0.897 106 A HN 0.061 nan 8.150 nan 0.000 0.495 107 F N 0.854 120.941 119.950 0.228 0.000 2.171 107 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 107 F C 1.810 177.721 175.800 0.186 0.000 1.090 107 F CA 1.994 60.141 58.000 0.245 0.000 1.293 107 F CB -0.043 39.077 39.000 0.200 0.000 1.013 107 F HN 0.428 nan 8.300 nan 0.000 0.486 108 D N -0.901 119.657 120.400 0.263 0.000 2.117 108 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 108 D C 2.099 178.457 176.300 0.097 0.000 0.982 108 D CA 1.182 55.273 54.000 0.152 0.000 0.828 108 D CB -0.073 40.822 40.800 0.159 0.000 0.967 108 D HN 0.213 nan 8.370 nan 0.000 0.464 109 Q N -0.191 119.682 119.800 0.122 0.000 2.119 109 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 109 Q C 2.504 178.552 176.000 0.080 0.000 0.972 109 Q CA 0.762 56.630 55.803 0.108 0.000 0.847 109 Q CB -0.005 28.806 28.738 0.121 0.000 0.903 109 Q HN 0.501 nan 8.270 nan 0.000 0.433 110 I N -0.493 120.113 120.570 0.059 0.000 2.193 110 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 110 I C 2.262 178.363 176.117 -0.027 0.000 1.084 110 I CA 0.791 62.106 61.300 0.025 0.000 1.365 110 I CB -0.128 37.922 38.000 0.083 0.000 1.064 110 I HN -0.052 nan 8.210 nan 0.000 0.410 111 V N 0.561 120.395 119.914 -0.132 0.000 2.446 111 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 111 V C 1.962 178.028 176.094 -0.047 0.000 1.039 111 V CA 1.501 63.706 62.300 -0.158 0.000 1.045 111 V CB -0.550 31.024 31.823 -0.416 0.000 0.681 111 V HN 0.374 nan 8.190 nan 0.000 0.459 112 N N -0.661 118.034 118.700 -0.008 0.000 2.333 112 N HA -0.032 4.708 4.740 -0.000 0.000 0.178 112 N C 1.743 177.284 175.510 0.051 0.000 1.018 112 N CA 0.806 53.872 53.050 0.027 0.000 0.882 112 N CB 0.194 38.706 38.487 0.043 0.000 0.984 112 N HN 0.474 nan 8.380 nan 0.000 0.434 113 E N 0.566 120.817 120.200 0.086 0.000 2.101 113 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 113 E C 1.875 178.636 176.600 0.269 0.000 0.950 113 E CA 0.403 56.907 56.400 0.174 0.000 0.917 113 E CB -0.687 29.135 29.700 0.203 0.000 0.963 113 E HN 0.109 nan 8.360 nan 0.000 0.476 114 A N 1.971 124.897 122.820 0.177 0.000 1.892 114 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 114 A C 2.371 180.029 177.584 0.123 0.000 1.188 114 A CA 2.624 54.735 52.037 0.124 0.000 0.631 114 A CB -0.788 18.226 19.000 0.024 0.000 0.822 114 A HN 0.275 nan 8.150 nan 0.000 0.447 115 A N -0.825 122.041 122.820 0.076 0.000 1.969 115 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 115 A C 1.965 179.593 177.584 0.074 0.000 1.169 115 A CA 1.711 53.777 52.037 0.048 0.000 0.635 115 A CB -0.255 18.750 19.000 0.009 0.000 0.810 115 A HN 0.546 nan 8.150 nan 0.000 0.445 116 K N -2.430 118.034 120.400 0.106 0.000 2.358 116 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 116 K C 1.088 177.784 176.600 0.160 0.000 1.025 116 K CA -0.156 56.198 56.287 0.112 0.000 1.104 116 K CB 0.058 32.599 32.500 0.069 0.000 0.855 116 K HN 0.493 nan 8.250 nan 0.000 0.531 117 Y N 1.765 122.111 120.300 0.076 0.000 2.145 117 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 117 Y C 2.544 178.511 175.900 0.112 0.000 1.145 117 Y CA 1.658 59.807 58.100 0.082 0.000 1.148 117 Y CB 0.176 38.673 38.460 0.062 0.000 0.981 117 Y HN -0.030 nan 8.280 nan 0.000 0.507 118 R N -1.371 119.303 120.500 0.291 0.000 2.062 118 R HA -0.210 4.130 4.340 -0.000 0.000 0.229 118 R C 2.208 178.614 176.300 0.177 0.000 1.128 118 R CA 1.577 57.803 56.100 0.210 0.000 0.960 118 R CB -0.755 29.643 30.300 0.164 0.000 0.855 118 R HN 0.422 nan 8.270 nan 0.000 0.432 119 Y N 2.103 122.435 120.300 0.054 0.000 2.145 119 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 119 Y C 2.383 178.293 175.900 0.017 0.000 1.145 119 Y CA 2.314 60.431 58.100 0.028 0.000 1.148 119 Y CB -0.153 38.320 38.460 0.021 0.000 0.981 119 Y HN 0.066 nan 8.280 nan 0.000 0.507 120 R N -0.146 120.427 120.500 0.122 0.000 2.235 120 R HA -0.024 4.315 4.340 -0.000 0.000 0.213 120 R C 1.547 177.819 176.300 -0.047 0.000 1.059 120 R CA 1.320 57.424 56.100 0.005 0.000 0.997 120 R CB -0.791 29.527 30.300 0.030 0.000 0.884 120 R HN 0.416 nan 8.270 nan 0.000 0.462 121 S N -0.599 115.097 115.700 -0.007 0.000 2.577 121 S HA 0.214 4.684 4.470 -0.000 0.000 0.219 121 S C 1.221 175.824 174.600 0.006 0.000 0.962 121 S CA 0.004 58.229 58.200 0.041 0.000 0.921 121 S CB 0.479 63.789 63.200 0.184 0.000 0.789 121 S HN 0.571 nan 8.310 nan 0.000 0.497 122 G N 1.787 110.548 108.800 -0.065 0.000 2.225 122 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 122 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 122 G C 0.232 175.105 174.900 -0.044 0.000 1.024 122 G CA 0.555 45.606 45.100 -0.083 0.000 0.784 122 G HN 0.829 nan 8.290 nan 0.000 0.507 123 D N -2.450 117.945 120.400 -0.007 0.000 3.068 123 D HA -0.198 4.441 4.640 -0.000 0.000 0.218 123 D C 1.628 177.893 176.300 -0.059 0.000 1.145 123 D CA 1.558 55.557 54.000 -0.003 0.000 0.896 123 D CB -1.275 39.516 40.800 -0.014 0.000 1.105 123 D HN 0.547 nan 8.370 nan 0.000 0.423 124 L N -1.222 119.952 121.223 -0.082 0.000 2.156 124 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 124 L C 0.800 177.288 176.870 -0.637 0.000 1.095 124 L CA 0.841 55.498 54.840 -0.305 0.000 0.770 124 L CB -0.068 41.851 42.059 -0.234 0.000 0.914 124 L HN 0.015 nan 8.230 nan 0.000 0.439 125 F N -0.802 119.189 119.950 0.069 0.000 2.613 125 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 125 F C -0.183 175.739 175.800 0.203 0.000 1.075 125 F CA -1.102 56.982 58.000 0.140 0.000 0.945 125 F CB 1.668 40.796 39.000 0.213 0.000 1.310 125 F HN -0.076 nan 8.300 nan 0.000 0.467 126 N N -1.450 117.462 118.700 0.353 0.000 2.823 126 N HA 0.516 5.256 4.740 -0.000 0.000 0.251 126 N C -1.232 174.267 175.510 -0.019 0.000 1.392 126 N CA -0.918 52.258 53.050 0.209 0.000 0.864 126 N CB 1.687 40.238 38.487 0.106 0.000 1.481 126 N HN 0.666 nan 8.380 nan 0.000 0.508 127 C N -0.869 118.360 119.300 -0.119 0.000 2.751 127 C HA 0.718 5.177 4.460 -0.000 0.000 0.248 127 C C 1.533 176.459 174.990 -0.107 0.000 1.710 127 C CA -0.119 58.773 59.018 -0.211 0.000 1.676 127 C CB -0.725 26.778 27.740 -0.396 0.000 3.106 127 C HN 0.892 nan 8.230 nan 0.000 0.502 128 G N 1.891 110.655 108.800 -0.059 0.000 2.470 128 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 128 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 128 G C 1.484 176.345 174.900 -0.066 0.000 1.121 128 G CA 1.337 46.408 45.100 -0.049 0.000 0.766 128 G HN 0.856 nan 8.290 nan 0.000 0.553 129 S N -0.653 115.004 115.700 -0.070 0.000 2.671 129 S HA 0.362 4.832 4.470 -0.000 0.000 0.220 129 S C 0.423 174.977 174.600 -0.076 0.000 0.951 129 S CA -0.531 57.625 58.200 -0.072 0.000 0.932 129 S CB 0.039 63.202 63.200 -0.062 0.000 0.777 129 S HN 0.161 nan 8.310 nan 0.000 0.508 130 L N 2.082 123.255 121.223 -0.083 0.000 2.292 130 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 130 L C -0.675 176.131 176.870 -0.107 0.000 1.065 130 L CA 0.522 55.315 54.840 -0.079 0.000 0.806 130 L CB 1.545 43.559 42.059 -0.075 0.000 1.175 130 L HN 0.064 nan 8.230 nan 0.000 0.431 131 T N 6.223 120.702 114.554 -0.125 0.000 2.886 131 T HA 0.592 4.941 4.350 -0.000 0.000 0.292 131 T C -0.549 174.044 174.700 -0.178 0.000 1.012 131 T CA -0.189 61.813 62.100 -0.163 0.000 0.982 131 T CB 1.080 69.834 68.868 -0.190 0.000 1.018 131 T HN 0.437 nan 8.240 nan 0.000 0.451 132 I N 4.131 124.587 120.570 -0.191 0.000 2.382 132 I HA 0.457 4.627 4.170 -0.000 0.000 0.286 132 I C 0.261 176.264 176.117 -0.189 0.000 1.002 132 I CA -0.877 60.307 61.300 -0.193 0.000 1.135 132 I CB 1.201 39.079 38.000 -0.204 0.000 1.288 132 I HN 0.469 nan 8.210 nan 0.000 0.448 133 R N 4.035 124.459 120.500 -0.126 0.000 2.589 133 R HA 0.842 5.182 4.340 -0.000 0.000 0.293 133 R C -0.752 175.543 176.300 -0.008 0.000 0.963 133 R CA -0.806 55.276 56.100 -0.030 0.000 0.905 133 R CB 2.083 32.425 30.300 0.070 0.000 1.144 133 R HN 0.456 nan 8.270 nan 0.000 0.459 134 S N 2.019 117.745 115.700 0.044 0.000 2.562 134 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 134 S C -2.785 171.889 174.600 0.123 0.000 1.160 134 S CA -1.407 56.864 58.200 0.118 0.000 0.933 134 S CB 1.798 65.135 63.200 0.227 0.000 1.100 134 S HN 0.469 nan 8.310 nan 0.000 0.468 135 P HA 0.210 nan 4.420 nan 0.000 0.265 135 P C -1.354 175.930 177.300 -0.026 0.000 1.187 135 P CA 0.314 63.297 63.100 -0.196 0.000 0.766 135 P CB 0.203 31.580 31.700 -0.539 0.000 0.820 136 W N 2.538 123.643 121.300 -0.325 0.000 3.167 136 W HA 0.556 5.216 4.660 -0.000 0.000 0.324 136 W C -0.361 175.978 176.519 -0.300 0.000 1.230 136 W CA 0.373 57.531 57.345 -0.312 0.000 1.184 136 W CB 1.830 31.074 29.460 -0.360 0.000 1.414 136 W HN 0.872 nan 8.180 nan 0.000 0.551 137 G N 1.112 109.421 108.800 -0.818 0.000 2.712 137 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.683 137 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.683 137 G C -0.196 174.355 174.900 -0.583 0.000 1.320 137 G CA -0.599 43.899 45.100 -1.003 0.000 0.847 137 G HN 1.735 nan 8.290 nan 0.000 0.553 138 C N -1.201 117.789 119.300 -0.516 0.000 2.580 138 C HA 0.793 5.253 4.460 -0.000 0.000 0.371 138 C C 1.620 176.470 174.990 -0.234 0.000 1.308 138 C CA 0.190 58.924 59.018 -0.473 0.000 2.428 138 C CB 1.157 28.694 27.740 -0.339 0.000 2.529 138 C HN 1.930 nan 8.230 nan 0.000 0.657 139 V N 1.813 121.589 119.914 -0.229 0.000 3.415 139 V HA 0.479 4.599 4.120 -0.000 0.000 0.315 139 V C 1.376 177.291 176.094 -0.300 0.000 1.516 139 V CA 1.384 63.569 62.300 -0.191 0.000 1.122 139 V CB -0.030 31.699 31.823 -0.156 0.000 0.988 139 V HN 1.873 nan 8.190 nan 0.000 0.474 140 G N 1.507 110.223 108.800 -0.140 0.000 2.336 140 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 140 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 140 G C 0.589 175.511 174.900 0.036 0.000 1.053 140 G CA 0.630 45.716 45.100 -0.022 0.000 0.625 140 G HN 1.194 nan 8.290 nan 0.000 0.511 141 H N -1.198 117.983 119.070 0.184 0.000 3.334 141 H HA 0.398 4.954 4.556 -0.000 0.000 0.256 141 H C 1.623 177.096 175.328 0.242 0.000 1.162 141 H CA 0.688 56.889 56.048 0.255 0.000 1.030 141 H CB -0.156 29.752 29.762 0.243 0.000 2.151 141 H HN 0.560 nan 8.280 nan 0.000 0.742 142 G N 1.071 109.927 108.800 0.093 0.000 2.712 142 G HA2 0.326 4.286 3.960 -0.000 0.000 0.212 142 G HA3 0.326 4.286 3.960 -0.000 0.000 0.212 142 G C 0.939 175.856 174.900 0.028 0.000 1.142 142 G CA 0.701 45.877 45.100 0.127 0.000 0.789 142 G HN 0.784 nan 8.290 nan 0.000 0.535 143 A N -0.472 122.406 122.820 0.097 0.000 5.695 143 A HA -0.248 4.072 4.320 -0.000 0.000 0.297 143 A C 1.453 179.004 177.584 -0.055 0.000 1.947 143 A CA 1.454 53.554 52.037 0.105 0.000 0.717 143 A CB -1.311 17.709 19.000 0.032 0.000 1.252 143 A HN 0.635 nan 8.150 nan 0.000 0.378 144 L N -2.240 118.856 121.223 -0.212 0.000 2.217 144 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 144 L C 1.785 178.231 176.870 -0.705 0.000 1.107 144 L CA 2.404 56.924 54.840 -0.532 0.000 0.783 144 L CB -0.367 41.132 42.059 -0.934 0.000 0.919 144 L HN 0.664 nan 8.230 nan 0.000 0.442 145 Y N -3.851 116.377 120.300 -0.119 0.000 2.588 145 Y HA 0.244 4.794 4.550 -0.000 0.000 0.247 145 Y C 1.249 176.972 175.900 -0.296 0.000 1.157 145 Y CA -0.430 57.555 58.100 -0.191 0.000 1.215 145 Y CB -0.225 38.168 38.460 -0.111 0.000 1.245 145 Y HN 0.182 nan 8.280 nan 0.000 0.534 146 H N -1.894 117.047 119.070 -0.216 0.000 2.662 146 H HA 0.303 4.859 4.556 -0.000 0.000 0.268 146 H C 0.811 176.047 175.328 -0.153 0.000 1.152 146 H CA 0.168 56.097 56.048 -0.197 0.000 1.072 146 H CB 0.890 30.582 29.762 -0.116 0.000 1.660 146 H HN 0.077 nan 8.280 nan 0.000 0.584 147 S N -0.301 115.253 115.700 -0.243 0.000 2.649 147 S HA 0.059 4.528 4.470 -0.000 0.000 0.246 147 S C 0.614 174.843 174.600 -0.618 0.000 1.057 147 S CA -0.302 57.525 58.200 -0.623 0.000 1.051 147 S CB 0.999 63.389 63.200 -1.350 0.000 1.018 147 S HN 0.323 nan 8.310 nan 0.000 0.569 148 Q N 1.539 121.121 119.800 -0.363 0.000 2.454 148 Q HA 0.318 4.658 4.340 -0.000 0.000 0.247 148 Q C -0.635 175.071 176.000 -0.490 0.000 1.028 148 Q CA 0.330 55.972 55.803 -0.269 0.000 0.910 148 Q CB 0.482 29.212 28.738 -0.014 0.000 1.276 148 Q HN 0.062 nan 8.270 nan 0.000 0.489 149 S N 2.349 117.799 115.700 -0.418 0.000 2.406 149 S HA 0.240 4.710 4.470 -0.000 0.000 0.224 149 S C -2.181 172.397 174.600 -0.037 0.000 1.426 149 S CA -1.043 56.802 58.200 -0.592 0.000 1.179 149 S CB 0.892 63.777 63.200 -0.524 0.000 1.042 149 S HN 0.426 nan 8.310 nan 0.000 0.479 150 P HA 0.021 nan 4.420 nan 0.000 0.253 150 P C 1.439 179.100 177.300 0.603 0.000 1.260 150 P CA 0.006 63.418 63.100 0.519 0.000 0.800 150 P CB 0.176 32.280 31.700 0.674 0.000 1.162 151 E N 0.638 121.104 120.200 0.444 0.000 2.160 151 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 151 E C 1.606 178.372 176.600 0.276 0.000 0.991 151 E CA 1.676 58.352 56.400 0.461 0.000 0.810 151 E CB -1.106 28.730 29.700 0.226 0.000 0.742 151 E HN 0.210 nan 8.360 nan 0.000 0.466 152 A N 0.591 123.487 122.820 0.127 0.000 2.015 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 152 A C 1.906 179.553 177.584 0.105 0.000 1.163 152 A CA 0.901 52.978 52.037 0.067 0.000 0.646 152 A CB -0.758 18.213 19.000 -0.048 0.000 0.806 152 A HN 0.199 nan 8.150 nan 0.000 0.448 153 F N -1.042 119.027 119.950 0.197 0.000 2.134 153 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 153 F C 1.889 177.770 175.800 0.135 0.000 1.097 153 F CA 1.335 59.412 58.000 0.129 0.000 1.264 153 F CB -0.813 38.205 39.000 0.031 0.000 1.001 153 F HN 0.243 nan 8.300 nan 0.000 0.479 154 F N -0.328 119.955 119.950 0.554 0.000 2.456 154 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 154 F C 2.355 178.267 175.800 0.187 0.000 1.104 154 F CA 0.635 58.830 58.000 0.325 0.000 1.435 154 F CB -1.206 37.944 39.000 0.250 0.000 1.078 154 F HN -0.080 nan 8.300 nan 0.000 0.546 155 A N -1.046 121.952 122.820 0.296 0.000 2.125 155 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 155 A C 1.600 179.358 177.584 0.290 0.000 1.156 155 A CA 1.573 53.718 52.037 0.179 0.000 0.671 155 A CB -1.073 17.963 19.000 0.060 0.000 0.794 155 A HN 0.467 nan 8.150 nan 0.000 0.459 156 H N -1.817 117.372 119.070 0.197 0.000 2.524 156 H HA 0.223 4.779 4.556 -0.000 0.000 0.280 156 H C -0.153 175.256 175.328 0.134 0.000 1.018 156 H CA -0.364 55.786 56.048 0.170 0.000 1.165 156 H CB -0.397 29.469 29.762 0.173 0.000 1.411 156 H HN 0.314 nan 8.280 nan 0.000 0.569 157 C N 3.076 122.416 119.300 0.067 0.000 2.317 157 C HA 0.426 4.886 4.460 -0.000 0.000 0.306 157 C C -2.526 172.456 174.990 -0.012 0.000 1.087 157 C CA -2.226 56.782 59.018 -0.017 0.000 1.529 157 C CB -0.891 26.864 27.740 0.026 0.000 1.880 157 C HN 0.331 nan 8.230 nan 0.000 0.417 158 P HA 0.318 nan 4.420 nan 0.000 0.265 158 P C 0.864 178.132 177.300 -0.054 0.000 1.193 158 P CA 1.727 64.796 63.100 -0.053 0.000 0.765 158 P CB 0.505 32.141 31.700 -0.107 0.000 0.823 159 G N 1.911 110.694 108.800 -0.030 0.000 2.218 159 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 159 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 159 G C 0.073 174.969 174.900 -0.007 0.000 0.994 159 G CA 0.102 45.193 45.100 -0.014 0.000 0.637 159 G HN 0.629 nan 8.290 nan 0.000 0.505 160 I N -1.731 118.833 120.570 -0.011 0.000 2.648 160 I HA 0.841 5.011 4.170 -0.000 0.000 0.304 160 I C -0.249 175.841 176.117 -0.044 0.000 1.009 160 I CA -1.373 59.906 61.300 -0.035 0.000 1.114 160 I CB 1.738 39.713 38.000 -0.041 0.000 1.293 160 I HN -0.130 nan 8.210 nan 0.000 0.449 161 K N 3.568 123.919 120.400 -0.082 0.000 2.164 161 K HA 0.734 5.054 4.320 -0.000 0.000 0.258 161 K C -1.364 175.141 176.600 -0.159 0.000 0.951 161 K CA -0.900 55.330 56.287 -0.094 0.000 0.844 161 K CB 2.783 35.232 32.500 -0.085 0.000 1.099 161 K HN 0.462 nan 8.250 nan 0.000 0.435 162 V N 2.750 122.561 119.914 -0.173 0.000 2.525 162 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 162 V C -0.787 175.160 176.094 -0.245 0.000 1.034 162 V CA -0.885 61.264 62.300 -0.250 0.000 0.863 162 V CB 1.846 33.552 31.823 -0.195 0.000 0.999 162 V HN 0.471 nan 8.190 nan 0.000 0.423 163 V N 6.175 125.935 119.914 -0.256 0.000 2.760 163 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 163 V C -0.670 175.219 176.094 -0.341 0.000 1.077 163 V CA -0.421 61.766 62.300 -0.189 0.000 0.910 163 V CB 2.251 34.075 31.823 0.001 0.000 1.008 163 V HN 0.739 nan 8.190 nan 0.000 0.424 164 I N 6.394 126.748 120.570 -0.360 0.000 2.534 164 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 164 I C -2.690 173.229 176.117 -0.329 0.000 1.094 164 I CA -1.527 59.453 61.300 -0.534 0.000 1.055 164 I CB 3.041 40.679 38.000 -0.603 0.000 1.225 164 I HN 0.444 nan 8.210 nan 0.000 0.435 165 P HA 0.406 nan 4.420 nan 0.000 0.283 165 P C -0.500 176.753 177.300 -0.077 0.000 1.278 165 P CA -0.644 62.392 63.100 -0.106 0.000 0.834 165 P CB 1.499 33.190 31.700 -0.015 0.000 1.150 166 R N -0.778 119.751 120.500 0.049 0.000 2.446 166 R HA 0.358 4.698 4.340 -0.000 0.000 0.254 166 R C 0.257 176.758 176.300 0.334 0.000 0.918 166 R CA -0.160 56.009 56.100 0.115 0.000 1.069 166 R CB 0.088 30.410 30.300 0.036 0.000 1.194 166 R HN 0.521 nan 8.270 nan 0.000 0.534 167 S N -1.263 114.587 115.700 0.250 0.000 2.615 167 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 167 S C -2.631 172.062 174.600 0.155 0.000 1.161 167 S CA -1.278 57.086 58.200 0.273 0.000 0.817 167 S CB 2.323 65.867 63.200 0.573 0.000 1.131 167 S HN -0.230 nan 8.310 nan 0.000 0.467 168 P HA 0.016 nan 4.420 nan 0.000 0.216 168 P C 1.297 178.705 177.300 0.180 0.000 1.153 168 P CA 0.866 64.021 63.100 0.092 0.000 0.848 168 P CB -0.135 31.586 31.700 0.035 0.000 0.787 169 F N 0.681 120.711 119.950 0.133 0.000 2.134 169 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 169 F C 2.162 178.074 175.800 0.187 0.000 1.097 169 F CA 1.630 59.728 58.000 0.162 0.000 1.264 169 F CB -0.598 38.470 39.000 0.114 0.000 1.001 169 F HN -0.162 nan 8.300 nan 0.000 0.479 170 Q N 0.472 120.454 119.800 0.304 0.000 2.079 170 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 170 Q C 2.560 178.600 176.000 0.066 0.000 0.974 170 Q CA 1.339 57.250 55.803 0.180 0.000 0.840 170 Q CB -0.999 27.880 28.738 0.234 0.000 0.898 170 Q HN 0.550 nan 8.270 nan 0.000 0.430 171 A N 1.806 124.689 122.820 0.106 0.000 1.865 171 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 171 A C 2.165 179.741 177.584 -0.015 0.000 1.191 171 A CA 2.027 54.172 52.037 0.180 0.000 0.623 171 A CB -0.518 18.588 19.000 0.177 0.000 0.826 171 A HN 0.328 nan 8.150 nan 0.000 0.444 172 K N -0.757 119.554 120.400 -0.149 0.000 2.057 172 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 172 K C 2.010 178.227 176.600 -0.638 0.000 1.049 172 K CA 1.524 57.599 56.287 -0.354 0.000 0.931 172 K CB -0.572 31.748 32.500 -0.300 0.000 0.714 172 K HN 0.361 nan 8.250 nan 0.000 0.440 173 G N 1.081 109.424 108.800 -0.761 0.000 2.408 173 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 173 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 173 G C 1.470 176.107 174.900 -0.438 0.000 1.150 173 G CA 0.592 45.184 45.100 -0.846 0.000 0.776 173 G HN 0.220 nan 8.290 nan 0.000 0.542 174 L N -0.417 120.644 121.223 -0.270 0.000 2.109 174 L HA 0.084 4.423 4.340 -0.000 0.000 0.207 174 L C 2.597 179.233 176.870 -0.389 0.000 1.086 174 L CA 0.202 54.946 54.840 -0.160 0.000 0.760 174 L CB -0.246 41.877 42.059 0.106 0.000 0.910 174 L HN 0.211 nan 8.230 nan 0.000 0.437 175 L N -0.253 120.548 121.223 -0.703 0.000 2.072 175 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 175 L C 2.237 178.738 176.870 -0.614 0.000 1.079 175 L CA 1.654 55.834 54.840 -1.100 0.000 0.752 175 L CB -0.411 40.949 42.059 -1.165 0.000 0.906 175 L HN 0.096 nan 8.230 nan 0.000 0.436 176 L N -1.179 119.747 121.223 -0.494 0.000 2.046 176 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 176 L C 2.469 179.157 176.870 -0.303 0.000 1.077 176 L CA 1.427 56.039 54.840 -0.380 0.000 0.747 176 L CB -0.602 41.215 42.059 -0.403 0.000 0.896 176 L HN 0.229 nan 8.230 nan 0.000 0.432 177 S N -1.210 114.317 115.700 -0.288 0.000 2.383 177 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 177 S C 2.121 176.606 174.600 -0.191 0.000 1.026 177 S CA 1.279 59.361 58.200 -0.198 0.000 0.981 177 S CB -0.380 62.731 63.200 -0.148 0.000 0.818 177 S HN 0.458 nan 8.310 nan 0.000 0.472 178 C N 1.324 120.477 119.300 -0.245 0.000 2.429 178 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 178 C C 2.424 177.288 174.990 -0.210 0.000 1.262 178 C CA 0.383 59.268 59.018 -0.221 0.000 1.733 178 C CB -1.298 26.274 27.740 -0.279 0.000 2.010 178 C HN 0.553 nan 8.230 nan 0.000 0.483 179 I N 0.572 120.992 120.570 -0.250 0.000 2.286 179 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 179 I C 2.320 178.341 176.117 -0.159 0.000 1.115 179 I CA 1.638 62.812 61.300 -0.211 0.000 1.392 179 I CB -0.405 37.454 38.000 -0.235 0.000 1.065 179 I HN 0.455 nan 8.210 nan 0.000 0.418 180 E N -0.056 120.052 120.200 -0.153 0.000 2.385 180 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 180 E C 0.453 176.996 176.600 -0.095 0.000 1.013 180 E CA -0.068 56.263 56.400 -0.115 0.000 0.866 180 E CB 0.038 29.672 29.700 -0.109 0.000 0.832 180 E HN 0.386 nan 8.360 nan 0.000 0.500 181 D N 0.854 121.193 120.400 -0.102 0.000 2.423 181 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 181 D C 0.339 176.597 176.300 -0.070 0.000 1.142 181 D CA 0.157 54.109 54.000 -0.080 0.000 0.884 181 D CB 0.687 41.435 40.800 -0.086 0.000 1.199 181 D HN -0.279 nan 8.370 nan 0.000 0.438 182 K N 2.747 123.117 120.400 -0.051 0.000 2.708 182 K HA 0.209 4.529 4.320 -0.000 0.000 0.219 182 K C -0.619 175.961 176.600 -0.033 0.000 1.068 182 K CA -0.167 56.095 56.287 -0.041 0.000 1.212 182 K CB -0.597 31.885 32.500 -0.030 0.000 0.978 182 K HN 0.376 nan 8.250 nan 0.000 0.475 183 N N 1.054 119.727 118.700 -0.045 0.000 2.277 183 N HA 0.269 5.009 4.740 -0.000 0.000 0.286 183 N C -2.987 172.485 175.510 -0.062 0.000 1.140 183 N CA -1.504 51.523 53.050 -0.039 0.000 0.799 183 N CB 2.594 41.061 38.487 -0.034 0.000 1.596 183 N HN -0.119 nan 8.380 nan 0.000 0.473 184 P HA 0.134 nan 4.420 nan 0.000 0.267 184 P C -0.460 176.774 177.300 -0.111 0.000 1.209 184 P CA 0.020 63.068 63.100 -0.086 0.000 0.763 184 P CB 0.206 31.864 31.700 -0.070 0.000 0.816 185 C N 5.000 124.215 119.300 -0.142 0.000 2.456 185 C HA 0.553 5.013 4.460 -0.000 0.000 0.325 185 C C 0.632 175.477 174.990 -0.241 0.000 1.217 185 C CA -0.517 58.397 59.018 -0.173 0.000 1.687 185 C CB 0.705 28.353 27.740 -0.152 0.000 2.270 185 C HN 0.481 nan 8.230 nan 0.000 0.499 186 I N 2.724 123.088 120.570 -0.343 0.000 2.339 186 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 186 I C -0.694 175.115 176.117 -0.513 0.000 0.994 186 I CA -0.148 60.824 61.300 -0.548 0.000 1.191 186 I CB 0.911 38.368 38.000 -0.904 0.000 1.343 186 I HN 0.509 nan 8.210 nan 0.000 0.458 187 F N 7.663 127.260 119.950 -0.588 0.000 2.375 187 F HA 0.527 5.054 4.527 -0.000 0.000 0.361 187 F C -1.143 174.410 175.800 -0.413 0.000 1.117 187 F CA -0.790 56.945 58.000 -0.441 0.000 1.037 187 F CB 0.639 39.463 39.000 -0.292 0.000 1.192 187 F HN 0.137 nan 8.300 nan 0.000 0.452 188 F N 4.101 123.599 119.950 -0.753 0.000 2.404 188 F HA 0.351 4.878 4.527 -0.000 0.000 0.354 188 F C 0.122 175.395 175.800 -0.879 0.000 1.122 188 F CA -0.886 56.704 58.000 -0.683 0.000 1.080 188 F CB 1.155 39.650 39.000 -0.840 0.000 1.131 188 F HN 0.403 nan 8.300 nan 0.000 0.471 189 E N 5.398 125.381 120.200 -0.362 0.000 2.081 189 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 189 E C -2.416 173.947 176.600 -0.395 0.000 0.986 189 E CA -2.122 54.025 56.400 -0.421 0.000 0.796 189 E CB 0.810 30.387 29.700 -0.204 0.000 1.085 189 E HN 0.212 nan 8.360 nan 0.000 0.398 190 P HA -0.092 nan 4.420 nan 0.000 0.264 190 P C 0.259 177.265 177.300 -0.490 0.000 1.236 190 P CA 0.219 63.235 63.100 -0.141 0.000 0.811 190 P CB 0.293 31.980 31.700 -0.022 0.000 0.840 191 K N 4.296 124.363 120.400 -0.555 0.000 2.211 191 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 191 K C 1.590 177.959 176.600 -0.385 0.000 1.050 191 K CA 0.924 56.702 56.287 -0.847 0.000 0.945 191 K CB -0.517 31.526 32.500 -0.761 0.000 0.732 191 K HN 0.298 nan 8.250 nan 0.000 0.451 192 I N 1.314 121.747 120.570 -0.229 0.000 2.567 192 I HA -0.161 4.009 4.170 -0.000 0.000 0.257 192 I C 1.522 177.604 176.117 -0.059 0.000 1.184 192 I CA 0.847 62.098 61.300 -0.081 0.000 1.451 192 I CB 0.161 38.115 38.000 -0.076 0.000 1.089 192 I HN 0.222 nan 8.210 nan 0.000 0.441 193 L N -0.878 120.233 121.223 -0.186 0.000 2.558 193 L HA -0.073 4.267 4.340 -0.000 0.000 0.225 193 L C 1.978 178.834 176.870 -0.024 0.000 1.128 193 L CA -0.015 54.737 54.840 -0.146 0.000 0.868 193 L CB -0.497 41.419 42.059 -0.237 0.000 1.006 193 L HN 0.194 nan 8.230 nan 0.000 0.454 194 Y N 0.920 121.222 120.300 0.003 0.000 2.181 194 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 194 Y C 2.358 178.373 175.900 0.193 0.000 1.146 194 Y CA 1.284 59.450 58.100 0.109 0.000 1.164 194 Y CB -0.142 38.418 38.460 0.168 0.000 0.982 194 Y HN 0.067 nan 8.280 nan 0.000 0.515 195 R N -0.810 119.903 120.500 0.355 0.000 2.432 195 R HA 0.442 4.781 4.340 -0.000 0.000 0.260 195 R C 0.038 176.417 176.300 0.131 0.000 0.935 195 R CA 0.162 56.416 56.100 0.257 0.000 1.080 195 R CB 0.451 30.925 30.300 0.290 0.000 1.155 195 R HN 0.010 nan 8.270 nan 0.000 0.531 196 A N 1.445 124.321 122.820 0.094 0.000 2.274 196 A HA 0.638 4.958 4.320 -0.000 0.000 0.309 196 A C 0.163 177.708 177.584 -0.065 0.000 1.226 196 A CA -0.382 51.700 52.037 0.076 0.000 0.853 196 A CB 0.561 19.699 19.000 0.230 0.000 1.146 196 A HN 0.324 nan 8.150 nan 0.000 0.518 197 A N 1.258 124.074 122.820 -0.007 0.000 1.844 197 A HA 0.229 4.549 4.320 -0.000 0.000 0.339 197 A C 0.870 178.394 177.584 -0.100 0.000 1.354 197 A CA 0.726 52.772 52.037 0.015 0.000 1.595 197 A CB -1.043 18.104 19.000 0.244 0.000 0.686 197 A HN 2.591 nan 8.150 nan 0.000 0.233 198 A N 2.685 125.500 122.820 -0.007 0.000 2.313 198 A HA 0.662 4.982 4.320 -0.000 0.000 0.261 198 A C 0.492 178.150 177.584 0.124 0.000 1.090 198 A CA 0.499 52.532 52.037 -0.006 0.000 0.807 198 A CB 0.252 19.245 19.000 -0.011 0.000 1.055 198 A HN 1.697 nan 8.150 nan 0.000 0.492 199 E N -0.108 120.166 120.200 0.122 0.000 2.449 199 E HA 0.413 4.762 4.350 -0.000 0.000 0.278 199 E C -1.328 175.343 176.600 0.119 0.000 0.992 199 E CA -0.960 55.543 56.400 0.171 0.000 0.807 199 E CB 0.695 30.568 29.700 0.289 0.000 1.350 199 E HN 0.417 nan 8.360 nan 0.000 0.462 200 E N 0.663 120.923 120.200 0.101 0.000 2.366 200 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 200 E C -0.719 175.977 176.600 0.160 0.000 1.015 200 E CA -0.089 56.365 56.400 0.090 0.000 0.906 200 E CB 1.496 31.227 29.700 0.051 0.000 0.979 200 E HN 0.314 nan 8.360 nan 0.000 0.443 201 V N 5.883 125.887 119.914 0.150 0.000 2.577 201 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 201 V C -2.332 173.836 176.094 0.123 0.000 1.042 201 V CA -2.226 60.191 62.300 0.196 0.000 0.872 201 V CB 2.142 34.057 31.823 0.154 0.000 0.998 201 V HN 0.480 nan 8.190 nan 0.000 0.423 202 P HA 0.116 nan 4.420 nan 0.000 0.262 202 P C 0.878 178.249 177.300 0.119 0.000 1.182 202 P CA 0.049 63.181 63.100 0.053 0.000 0.761 202 P CB 0.515 32.133 31.700 -0.137 0.000 0.795 203 I N 0.896 121.520 120.570 0.089 0.000 2.315 203 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 203 I C 1.286 177.453 176.117 0.084 0.000 1.117 203 I CA 1.605 62.950 61.300 0.075 0.000 1.404 203 I CB -0.889 37.145 38.000 0.057 0.000 1.071 203 I HN 0.398 nan 8.210 nan 0.000 0.419 204 E N 1.553 121.817 120.200 0.107 0.000 2.280 204 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 204 E C -2.139 174.550 176.600 0.147 0.000 1.064 204 E CA -2.182 54.279 56.400 0.103 0.000 0.900 204 E CB 0.344 30.104 29.700 0.101 0.000 1.123 204 E HN 0.029 nan 8.360 nan 0.000 0.418 205 P HA 0.075 nan 4.420 nan 0.000 0.271 205 P C -0.964 176.419 177.300 0.138 0.000 1.216 205 P CA 0.288 63.400 63.100 0.021 0.000 0.776 205 P CB 0.134 31.811 31.700 -0.038 0.000 0.881 206 Y N -0.597 119.628 120.300 -0.124 0.000 2.670 206 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 206 Y C -1.326 174.476 175.900 -0.163 0.000 1.185 206 Y CA -1.462 56.572 58.100 -0.111 0.000 1.053 206 Y CB 0.697 39.022 38.460 -0.226 0.000 1.298 206 Y HN 0.182 nan 8.280 nan 0.000 0.459 207 N N 0.734 119.415 118.700 -0.032 0.000 2.269 207 N HA 0.678 5.418 4.740 -0.000 0.000 0.304 207 N C -1.643 173.867 175.510 -0.000 0.000 1.072 207 N CA -0.607 52.372 53.050 -0.118 0.000 0.802 207 N CB 2.394 40.847 38.487 -0.056 0.000 1.348 207 N HN 0.648 nan 8.380 nan 0.000 0.484 208 I N 2.121 122.649 120.570 -0.069 0.000 2.404 208 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 208 I C -2.144 173.976 176.117 0.004 0.000 0.992 208 I CA -2.278 59.035 61.300 0.023 0.000 1.149 208 I CB 2.099 40.109 38.000 0.018 0.000 1.315 208 I HN 0.281 nan 8.210 nan 0.000 0.446 209 P HA 0.184 nan 4.420 nan 0.000 0.271 209 P C -0.658 176.649 177.300 0.012 0.000 1.216 209 P CA -0.145 62.967 63.100 0.019 0.000 0.776 209 P CB 0.710 32.432 31.700 0.037 0.000 0.881 210 L N 1.483 122.702 121.223 -0.007 0.000 2.453 210 L HA 0.123 4.463 4.340 -0.000 0.000 0.261 210 L C 1.062 177.936 176.870 0.006 0.000 1.179 210 L CA -0.262 54.573 54.840 -0.009 0.000 0.813 210 L CB -0.181 41.860 42.059 -0.030 0.000 1.110 210 L HN 0.511 nan 8.230 nan 0.000 0.466 211 S N 0.678 116.387 115.700 0.013 0.000 3.698 211 S HA -0.152 4.318 4.470 -0.000 0.000 0.338 211 S C -0.315 174.310 174.600 0.040 0.000 1.089 211 S CA 0.545 58.763 58.200 0.030 0.000 0.991 211 S CB -1.167 62.040 63.200 0.011 0.000 0.909 211 S HN 0.646 nan 8.310 nan 0.000 0.485 212 Q N -0.391 119.441 119.800 0.053 0.000 2.275 212 Q HA 0.663 5.003 4.340 -0.000 0.000 0.266 212 Q C -0.103 175.950 176.000 0.088 0.000 1.002 212 Q CA -0.077 55.765 55.803 0.065 0.000 0.761 212 Q CB 2.113 30.886 28.738 0.057 0.000 1.255 212 Q HN 0.447 nan 8.270 nan 0.000 0.446 213 A N 2.236 125.121 122.820 0.110 0.000 2.366 213 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 213 A C -0.133 177.517 177.584 0.110 0.000 1.084 213 A CA -0.102 52.012 52.037 0.129 0.000 0.794 213 A CB 0.583 19.681 19.000 0.165 0.000 1.034 213 A HN 0.700 nan 8.150 nan 0.000 0.491 214 E N 0.852 121.119 120.200 0.112 0.000 2.176 214 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 214 E C -1.491 175.162 176.600 0.088 0.000 0.893 214 E CA -0.623 55.836 56.400 0.098 0.000 0.761 214 E CB 1.482 31.246 29.700 0.105 0.000 1.133 214 E HN 0.377 nan 8.360 nan 0.000 0.409 215 V N 7.426 127.384 119.914 0.074 0.000 2.370 215 V HA 0.036 4.156 4.120 -0.000 0.000 0.257 215 V C 1.273 177.397 176.094 0.050 0.000 1.064 215 V CA 0.258 62.594 62.300 0.060 0.000 0.975 215 V CB -0.090 31.764 31.823 0.052 0.000 1.067 215 V HN 0.683 nan 8.190 nan 0.000 0.485 216 I N 1.369 121.966 120.570 0.046 0.000 3.603 216 I HA 0.285 4.455 4.170 -0.000 0.000 0.297 216 I C 0.739 176.868 176.117 0.020 0.000 1.269 216 I CA 0.640 61.961 61.300 0.034 0.000 1.361 216 I CB 0.222 38.243 38.000 0.036 0.000 1.063 216 I HN 0.621 nan 8.210 nan 0.000 0.448 217 Q N 2.197 122.010 119.800 0.021 0.000 2.280 217 Q HA 0.321 4.661 4.340 -0.000 0.000 0.259 217 Q C -1.253 174.757 176.000 0.017 0.000 0.964 217 Q CA -0.517 55.294 55.803 0.013 0.000 0.844 217 Q CB 2.023 30.765 28.738 0.008 0.000 1.334 217 Q HN 0.377 nan 8.270 nan 0.000 0.423 218 E N 1.149 121.358 120.200 0.014 0.000 2.366 218 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 218 E C -0.174 176.434 176.600 0.013 0.000 1.051 218 E CA -0.051 56.358 56.400 0.016 0.000 0.884 218 E CB 1.249 30.957 29.700 0.013 0.000 1.006 218 E HN 0.686 nan 8.360 nan 0.000 0.417 219 G N -0.305 108.504 108.800 0.014 0.000 2.646 219 G HA2 0.297 4.257 3.960 -0.000 0.000 0.291 219 G HA3 0.297 4.257 3.960 -0.000 0.000 0.291 219 G C -0.084 174.823 174.900 0.012 0.000 1.445 219 G CA -0.308 44.800 45.100 0.012 0.000 0.814 219 G HN 0.442 nan 8.290 nan 0.000 0.495 220 S N -1.409 114.297 115.700 0.010 0.000 2.589 220 S HA 0.182 4.652 4.470 -0.000 0.000 0.235 220 S C 0.545 175.150 174.600 0.007 0.000 1.051 220 S CA 0.559 58.765 58.200 0.009 0.000 0.978 220 S CB 0.600 63.805 63.200 0.008 0.000 0.929 220 S HN 0.341 nan 8.310 nan 0.000 0.523 221 D N 1.162 121.566 120.400 0.006 0.000 2.277 221 D HA 0.309 4.949 4.640 -0.000 0.000 0.209 221 D C 0.298 176.597 176.300 -0.001 0.000 0.970 221 D CA 0.642 54.644 54.000 0.003 0.000 0.874 221 D CB 1.214 42.016 40.800 0.004 0.000 0.982 221 D HN 0.338 nan 8.370 nan 0.000 0.504 222 V N 0.105 120.019 119.914 -0.000 0.000 3.077 222 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 222 V C -1.453 174.642 176.094 0.003 0.000 1.276 222 V CA -0.482 61.815 62.300 -0.005 0.000 0.993 222 V CB 2.325 34.139 31.823 -0.014 0.000 1.076 222 V HN -0.096 nan 8.190 nan 0.000 0.434 223 T N 7.378 121.935 114.554 0.005 0.000 2.767 223 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 223 T C -0.510 174.196 174.700 0.011 0.000 0.973 223 T CA -0.190 61.920 62.100 0.018 0.000 0.996 223 T CB 0.735 69.622 68.868 0.032 0.000 0.927 223 T HN 0.553 nan 8.240 nan 0.000 0.456 224 L N 3.354 124.585 121.223 0.013 0.000 2.313 224 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 224 L C -0.654 176.230 176.870 0.023 0.000 1.013 224 L CA -1.130 53.711 54.840 0.001 0.000 0.816 224 L CB 1.625 43.678 42.059 -0.011 0.000 1.236 224 L HN 0.294 nan 8.230 nan 0.000 0.419 225 V N 2.088 122.016 119.914 0.024 0.000 2.588 225 V HA 0.938 5.058 4.120 -0.000 0.000 0.304 225 V C -0.052 176.047 176.094 0.008 0.000 1.042 225 V CA -0.260 62.087 62.300 0.079 0.000 0.877 225 V CB 1.620 33.534 31.823 0.152 0.000 0.996 225 V HN 0.994 nan 8.190 nan 0.000 0.425 226 A N 3.838 126.676 122.820 0.029 0.000 2.524 226 A HA 1.044 5.364 4.320 -0.000 0.000 0.303 226 A C -2.178 175.481 177.584 0.125 0.000 1.195 226 A CA -0.531 51.384 52.037 -0.203 0.000 0.651 226 A CB 1.632 20.482 19.000 -0.250 0.000 1.323 226 A HN 1.402 nan 8.150 nan 0.000 0.479 227 W N -2.650 118.680 121.300 0.050 0.000 3.074 227 W HA 0.663 5.323 4.660 -0.000 0.000 0.332 227 W C 0.412 176.924 176.519 -0.012 0.000 1.253 227 W CA -0.419 56.919 57.345 -0.011 0.000 1.180 227 W CB 0.134 29.574 29.460 -0.034 0.000 1.445 227 W HN 2.357 nan 8.180 nan 0.000 0.573 228 G N 0.627 109.485 108.800 0.096 0.000 2.564 228 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 228 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 228 G C 0.687 175.583 174.900 -0.007 0.000 1.242 228 G CA 1.116 46.217 45.100 0.002 0.000 0.951 228 G HN 1.148 nan 8.290 nan 0.000 0.564 229 T N 0.282 114.880 114.554 0.074 0.000 2.803 229 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 229 T C 2.265 176.941 174.700 -0.041 0.000 1.052 229 T CA 2.306 64.391 62.100 -0.024 0.000 1.136 229 T CB -0.236 68.561 68.868 -0.120 0.000 0.864 229 T HN 0.649 nan 8.240 nan 0.000 0.467 230 Q N 0.839 120.629 119.800 -0.016 0.000 2.297 230 Q HA -0.069 4.271 4.340 -0.000 0.000 0.208 230 Q C 2.089 178.021 176.000 -0.114 0.000 0.981 230 Q CA 0.848 56.618 55.803 -0.055 0.000 0.876 230 Q CB -0.690 27.964 28.738 -0.139 0.000 0.921 230 Q HN 0.417 nan 8.270 nan 0.000 0.446 231 V N 0.450 120.247 119.914 -0.194 0.000 2.392 231 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 231 V C 1.990 177.956 176.094 -0.213 0.000 1.059 231 V CA 2.167 64.332 62.300 -0.226 0.000 1.051 231 V CB -0.788 30.867 31.823 -0.281 0.000 0.658 231 V HN 0.533 nan 8.190 nan 0.000 0.455 232 H N -0.627 118.479 119.070 0.060 0.000 2.423 232 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 232 H C 2.389 177.753 175.328 0.060 0.000 1.075 232 H CA 1.549 57.648 56.048 0.086 0.000 1.342 232 H CB -0.454 29.431 29.762 0.205 0.000 1.395 232 H HN 0.346 nan 8.280 nan 0.000 0.530 233 V N 2.322 122.312 119.914 0.125 0.000 2.295 233 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 233 V C 2.720 178.818 176.094 0.007 0.000 1.049 233 V CA 1.935 64.279 62.300 0.072 0.000 1.024 233 V CB -0.681 31.194 31.823 0.087 0.000 0.648 233 V HN 0.428 nan 8.190 nan 0.000 0.447 234 I N -1.113 119.447 120.570 -0.017 0.000 2.546 234 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 234 I C 2.551 178.658 176.117 -0.016 0.000 1.163 234 I CA 1.555 62.838 61.300 -0.029 0.000 1.457 234 I CB -0.548 37.425 38.000 -0.044 0.000 1.092 234 I HN 0.109 nan 8.210 nan 0.000 0.434 235 R N 1.505 122.005 120.500 -0.001 0.000 2.081 235 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 235 R C 2.363 178.656 176.300 -0.011 0.000 1.131 235 R CA 2.000 58.103 56.100 0.006 0.000 0.960 235 R CB -0.236 30.085 30.300 0.035 0.000 0.856 235 R HN 0.570 nan 8.270 nan 0.000 0.436 236 E N -0.317 119.874 120.200 -0.016 0.000 2.077 236 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 236 E C 1.830 178.373 176.600 -0.095 0.000 0.989 236 E CA 1.426 57.788 56.400 -0.063 0.000 0.800 236 E CB 0.119 29.772 29.700 -0.078 0.000 0.746 236 E HN 0.195 nan 8.360 nan 0.000 0.452 237 V N 1.255 121.123 119.914 -0.076 0.000 2.332 237 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 237 V C 2.437 178.533 176.094 0.004 0.000 1.055 237 V CA 1.872 64.146 62.300 -0.044 0.000 1.038 237 V CB -0.856 30.959 31.823 -0.014 0.000 0.651 237 V HN 0.464 nan 8.190 nan 0.000 0.450 238 A N -0.761 122.056 122.820 -0.005 0.000 1.933 238 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 238 A C 2.562 180.147 177.584 0.002 0.000 1.175 238 A CA 2.262 54.303 52.037 0.007 0.000 0.628 238 A CB -0.728 18.273 19.000 0.001 0.000 0.814 238 A HN 0.498 nan 8.150 nan 0.000 0.444 239 S N -0.852 114.834 115.700 -0.023 0.000 2.368 239 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 239 S C 2.097 176.671 174.600 -0.043 0.000 1.029 239 S CA 1.703 59.883 58.200 -0.034 0.000 0.988 239 S CB -0.430 62.739 63.200 -0.052 0.000 0.838 239 S HN 0.525 nan 8.310 nan 0.000 0.462 240 M N 1.091 120.642 119.600 -0.082 0.000 2.117 240 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 240 M C 2.453 178.770 176.300 0.029 0.000 1.065 240 M CA 1.573 56.790 55.300 -0.137 0.000 1.114 240 M CB -0.501 31.880 32.600 -0.365 0.000 1.361 240 M HN 0.462 nan 8.290 nan 0.000 0.408 241 A N 0.271 123.177 122.820 0.144 0.000 1.898 241 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 241 A C 2.217 179.865 177.584 0.107 0.000 1.181 241 A CA 1.709 53.868 52.037 0.204 0.000 0.620 241 A CB -0.625 18.451 19.000 0.128 0.000 0.819 241 A HN 0.419 nan 8.150 nan 0.000 0.442 242 K N -0.169 120.265 120.400 0.056 0.000 1.985 242 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 242 K C 2.131 178.752 176.600 0.035 0.000 1.047 242 K CA 1.894 58.202 56.287 0.035 0.000 0.932 242 K CB -0.257 32.252 32.500 0.016 0.000 0.716 242 K HN 0.631 nan 8.250 nan 0.000 0.439 243 E N 0.464 120.678 120.200 0.023 0.000 2.051 243 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 243 E C 1.643 178.265 176.600 0.036 0.000 0.991 243 E CA 1.452 57.862 56.400 0.016 0.000 0.799 243 E CB 0.179 29.875 29.700 -0.008 0.000 0.748 243 E HN 0.266 nan 8.360 nan 0.000 0.449 244 K N -0.522 119.914 120.400 0.062 0.000 2.262 244 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 244 K C 1.655 178.331 176.600 0.126 0.000 1.049 244 K CA 0.473 56.820 56.287 0.099 0.000 0.979 244 K CB 0.476 33.056 32.500 0.133 0.000 0.773 244 K HN 0.182 nan 8.250 nan 0.000 0.474 245 L N -0.940 120.358 121.223 0.125 0.000 2.966 245 L HA 0.293 4.633 4.340 -0.000 0.000 0.262 245 L C 0.723 177.627 176.870 0.056 0.000 1.165 245 L CA -0.086 54.810 54.840 0.093 0.000 0.978 245 L CB 0.900 43.016 42.059 0.095 0.000 1.337 245 L HN 0.268 nan 8.230 nan 0.000 0.563 246 G N 1.594 110.424 108.800 0.050 0.000 2.225 246 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.267 246 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.267 246 G C 0.028 174.945 174.900 0.028 0.000 1.024 246 G CA 0.277 45.397 45.100 0.033 0.000 0.784 246 G HN 0.136 nan 8.290 nan 0.000 0.507 247 V N 0.442 120.377 119.914 0.035 0.000 2.394 247 V HA 0.634 4.754 4.120 -0.000 0.000 0.282 247 V C 0.794 176.901 176.094 0.022 0.000 1.031 247 V CA 0.129 62.444 62.300 0.025 0.000 0.881 247 V CB 1.809 33.647 31.823 0.024 0.000 0.982 247 V HN 0.510 nan 8.190 nan 0.000 0.451 248 S N 4.798 120.507 115.700 0.015 0.000 2.430 248 S HA 0.313 4.783 4.470 -0.000 0.000 0.289 248 S C -0.321 174.286 174.600 0.011 0.000 1.143 248 S CA -0.499 57.708 58.200 0.012 0.000 1.067 248 S CB -0.135 63.072 63.200 0.010 0.000 0.964 248 S HN 0.812 nan 8.310 nan 0.000 0.485 249 C N 4.627 123.934 119.300 0.011 0.000 2.329 249 C HA 0.482 4.942 4.460 -0.000 0.000 0.329 249 C C 0.367 175.364 174.990 0.012 0.000 1.275 249 C CA -0.835 58.189 59.018 0.010 0.000 1.726 249 C CB 0.362 28.108 27.740 0.010 0.000 2.291 249 C HN 0.919 nan 8.230 nan 0.000 0.514 250 E N 1.932 122.141 120.200 0.015 0.000 2.130 250 E HA 0.435 4.785 4.350 -0.000 0.000 0.284 250 E C -1.014 175.601 176.600 0.024 0.000 1.018 250 E CA -0.144 56.269 56.400 0.021 0.000 0.817 250 E CB 0.641 30.357 29.700 0.026 0.000 1.078 250 E HN 0.551 nan 8.360 nan 0.000 0.396 251 V N 7.029 126.958 119.914 0.024 0.000 2.370 251 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 251 V C 0.040 176.159 176.094 0.041 0.000 1.029 251 V CA -0.513 61.802 62.300 0.025 0.000 0.870 251 V CB 0.876 32.708 31.823 0.015 0.000 0.984 251 V HN 0.641 nan 8.190 nan 0.000 0.451 252 I N 3.533 124.137 120.570 0.057 0.000 2.436 252 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 252 I C -0.739 175.442 176.117 0.107 0.000 1.010 252 I CA -0.568 60.785 61.300 0.087 0.000 1.098 252 I CB 2.138 40.205 38.000 0.111 0.000 1.266 252 I HN 0.472 nan 8.210 nan 0.000 0.434 253 D N 5.518 125.985 120.400 0.112 0.000 2.347 253 D HA 0.139 4.778 4.640 -0.000 0.000 0.235 253 D C 0.570 176.981 176.300 0.185 0.000 1.149 253 D CA -0.336 53.748 54.000 0.140 0.000 0.850 253 D CB 1.494 42.354 40.800 0.100 0.000 1.061 253 D HN 0.403 nan 8.370 nan 0.000 0.487 254 L N 5.580 126.967 121.223 0.274 0.000 2.046 254 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 254 L C 1.840 178.791 176.870 0.135 0.000 1.077 254 L CA 1.655 56.644 54.840 0.247 0.000 0.747 254 L CB -0.155 42.091 42.059 0.311 0.000 0.896 254 L HN 0.636 nan 8.230 nan 0.000 0.432 255 R N -2.756 117.806 120.500 0.103 0.000 1.247 255 R HA -0.212 4.128 4.340 -0.000 0.000 0.031 255 R C 0.412 176.666 176.300 -0.078 0.000 0.958 255 R CA 1.906 58.020 56.100 0.023 0.000 1.979 255 R CB -2.487 27.847 30.300 0.057 0.000 0.185 255 R HN 0.401 nan 8.270 nan 0.000 0.728 256 T N 2.131 116.653 114.554 -0.053 0.000 2.733 256 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 256 T C 1.371 175.964 174.700 -0.179 0.000 0.956 256 T CA -0.498 61.540 62.100 -0.103 0.000 0.987 256 T CB 1.298 70.151 68.868 -0.025 0.000 0.920 256 T HN 0.137 nan 8.240 nan 0.000 0.470 257 I N 3.228 123.560 120.570 -0.398 0.000 2.193 257 I HA 0.094 4.264 4.170 -0.000 0.000 0.240 257 I C 1.059 176.888 176.117 -0.479 0.000 1.084 257 I CA 1.411 62.270 61.300 -0.735 0.000 1.365 257 I CB -0.522 36.922 38.000 -0.927 0.000 1.064 257 I HN 0.620 nan 8.210 nan 0.000 0.410 258 I N -2.703 117.731 120.570 -0.227 0.000 2.722 258 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 258 I C -2.998 173.118 176.117 -0.001 0.000 1.161 258 I CA -2.274 59.026 61.300 -0.001 0.000 1.032 258 I CB 2.109 40.130 38.000 0.034 0.000 1.244 258 I HN -0.264 nan 8.210 nan 0.000 0.421 259 P HA 0.066 nan 4.420 nan 0.000 0.271 259 P C -0.899 176.503 177.300 0.169 0.000 1.220 259 P CA 0.059 63.224 63.100 0.108 0.000 0.768 259 P CB 0.195 31.916 31.700 0.035 0.000 0.848 260 W N 2.578 123.905 121.300 0.044 0.000 2.332 260 W HA 0.362 5.022 4.660 -0.000 0.000 0.351 260 W C -0.262 176.294 176.519 0.061 0.000 1.195 260 W CA -0.856 56.523 57.345 0.057 0.000 1.334 260 W CB -0.072 29.485 29.460 0.163 0.000 1.206 260 W HN 0.252 nan 8.180 nan 0.000 0.637 261 D N 1.677 122.205 120.400 0.212 0.000 2.608 261 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 261 D C 1.285 177.528 176.300 -0.095 0.000 1.123 261 D CA -0.113 53.901 54.000 0.024 0.000 1.030 261 D CB 0.277 41.144 40.800 0.111 0.000 1.093 261 D HN 0.152 nan 8.370 nan 0.000 0.497 262 V N 2.272 121.831 119.914 -0.591 0.000 2.332 262 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 262 V C 1.761 177.710 176.094 -0.242 0.000 1.055 262 V CA 1.714 63.544 62.300 -0.783 0.000 1.038 262 V CB -0.260 31.036 31.823 -0.877 0.000 0.651 262 V HN 0.405 nan 8.190 nan 0.000 0.450 263 D N -0.169 120.132 120.400 -0.165 0.000 2.117 263 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 263 D C 2.288 178.585 176.300 -0.005 0.000 0.987 263 D CA 1.859 55.819 54.000 -0.067 0.000 0.829 263 D CB -0.532 40.236 40.800 -0.054 0.000 0.961 263 D HN 0.392 nan 8.370 nan 0.000 0.460 264 T N 1.111 115.678 114.554 0.022 0.000 2.821 264 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 264 T C 1.881 176.635 174.700 0.089 0.000 1.046 264 T CA 0.413 62.549 62.100 0.059 0.000 1.139 264 T CB 0.064 68.980 68.868 0.079 0.000 0.871 264 T HN 0.061 nan 8.240 nan 0.000 0.454 265 I N 1.012 121.663 120.570 0.135 0.000 2.233 265 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 265 I C 2.680 178.875 176.117 0.129 0.000 1.093 265 I CA 0.554 61.963 61.300 0.181 0.000 1.380 265 I CB -1.601 36.607 38.000 0.346 0.000 1.067 265 I HN 0.318 nan 8.210 nan 0.000 0.413 266 C N 0.841 120.200 119.300 0.099 0.000 2.429 266 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 266 C C 2.877 177.897 174.990 0.049 0.000 1.262 266 C CA 0.754 59.813 59.018 0.069 0.000 1.733 266 C CB -0.903 26.861 27.740 0.039 0.000 2.010 266 C HN 0.498 nan 8.230 nan 0.000 0.483 267 K N 0.932 121.356 120.400 0.040 0.000 2.103 267 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 267 K C 2.252 178.875 176.600 0.037 0.000 1.048 267 K CA 1.774 58.081 56.287 0.033 0.000 0.930 267 K CB -0.301 32.215 32.500 0.027 0.000 0.716 267 K HN 0.422 nan 8.250 nan 0.000 0.444 268 S N -0.153 115.577 115.700 0.049 0.000 2.368 268 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 268 S C 1.836 176.459 174.600 0.039 0.000 1.029 268 S CA 1.195 59.422 58.200 0.046 0.000 0.988 268 S CB -0.087 63.147 63.200 0.057 0.000 0.838 268 S HN 0.229 nan 8.310 nan 0.000 0.462 269 V N 1.844 121.785 119.914 0.045 0.000 2.548 269 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 269 V C 2.168 178.276 176.094 0.023 0.000 1.055 269 V CA 1.380 63.700 62.300 0.034 0.000 1.065 269 V CB -0.620 31.229 31.823 0.043 0.000 0.681 269 V HN 0.486 nan 8.190 nan 0.000 0.462 270 I N 0.139 120.726 120.570 0.027 0.000 2.208 270 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 270 I C 2.542 178.668 176.117 0.015 0.000 1.097 270 I CA 1.860 63.172 61.300 0.021 0.000 1.363 270 I CB -0.353 37.661 38.000 0.023 0.000 1.051 270 I HN 0.269 nan 8.210 nan 0.000 0.413 271 K N 0.617 121.027 120.400 0.017 0.000 2.001 271 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 271 K C 2.176 178.782 176.600 0.010 0.000 1.048 271 K CA 2.138 58.433 56.287 0.014 0.000 0.932 271 K CB -0.117 32.393 32.500 0.017 0.000 0.715 271 K HN 0.423 nan 8.250 nan 0.000 0.437 272 T N -3.438 111.122 114.554 0.010 0.000 2.978 272 T HA 0.132 4.482 4.350 -0.000 0.000 0.262 272 T C 1.541 176.240 174.700 -0.002 0.000 1.063 272 T CA 0.834 62.937 62.100 0.005 0.000 1.140 272 T CB -0.146 68.726 68.868 0.007 0.000 0.886 272 T HN 0.450 nan 8.240 nan 0.000 0.470 273 G N 1.767 110.564 108.800 -0.005 0.000 2.168 273 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 273 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 273 G C 0.128 175.009 174.900 -0.032 0.000 0.977 273 G CA 0.285 45.374 45.100 -0.019 0.000 0.659 273 G HN 0.774 nan 8.290 nan 0.000 0.533 274 R N -1.224 119.261 120.500 -0.025 0.000 2.651 274 R HA 0.741 5.081 4.340 -0.000 0.000 0.278 274 R C -1.464 174.819 176.300 -0.028 0.000 1.010 274 R CA -0.950 55.126 56.100 -0.039 0.000 0.896 274 R CB 2.121 32.397 30.300 -0.040 0.000 1.211 274 R HN 0.288 nan 8.270 nan 0.000 0.456 275 L N 2.892 124.091 121.223 -0.039 0.000 2.436 275 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 275 L C -1.869 174.974 176.870 -0.045 0.000 0.974 275 L CA -0.600 54.226 54.840 -0.025 0.000 0.826 275 L CB 2.093 44.149 42.059 -0.005 0.000 1.291 275 L HN 0.674 nan 8.230 nan 0.000 0.406 276 L N 5.820 127.018 121.223 -0.041 0.000 2.376 276 L HA 0.691 5.031 4.340 -0.000 0.000 0.275 276 L C -1.398 175.434 176.870 -0.062 0.000 0.987 276 L CA -0.360 54.442 54.840 -0.062 0.000 0.828 276 L CB 1.436 43.455 42.059 -0.067 0.000 1.249 276 L HN 0.674 nan 8.230 nan 0.000 0.409 277 I N 3.709 124.227 120.570 -0.087 0.000 2.441 277 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 277 I C -0.126 175.864 176.117 -0.212 0.000 0.994 277 I CA -0.252 60.986 61.300 -0.102 0.000 1.144 277 I CB 2.006 39.973 38.000 -0.055 0.000 1.314 277 I HN 0.492 nan 8.210 nan 0.000 0.445 278 S N 3.990 119.520 115.700 -0.283 0.000 2.538 278 S HA 0.775 5.245 4.470 -0.000 0.000 0.288 278 S C -1.279 173.034 174.600 -0.478 0.000 1.108 278 S CA -0.492 57.495 58.200 -0.356 0.000 0.971 278 S CB 0.696 63.751 63.200 -0.241 0.000 1.041 278 S HN 0.784 nan 8.310 nan 0.000 0.483 279 H N 0.602 119.458 119.070 -0.357 0.000 3.064 279 H HA 0.489 5.045 4.556 -0.000 0.000 0.352 279 H C 0.069 175.281 175.328 -0.194 0.000 1.260 279 H CA -0.759 55.059 56.048 -0.384 0.000 1.160 279 H CB 0.188 29.712 29.762 -0.396 0.000 1.879 279 H HN 0.469 nan 8.280 nan 0.000 0.544 280 E N 1.207 121.443 120.200 0.061 0.000 2.204 280 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 280 E C 0.636 177.345 176.600 0.181 0.000 0.989 280 E CA 0.916 57.353 56.400 0.061 0.000 0.824 280 E CB 0.139 29.815 29.700 -0.040 0.000 0.756 280 E HN 0.661 nan 8.360 nan 0.000 0.477 281 A N 2.496 125.432 122.820 0.194 0.000 2.483 281 A HA 0.159 4.479 4.320 -0.000 0.000 0.238 281 A C -2.286 175.449 177.584 0.251 0.000 1.070 281 A CA -1.219 50.894 52.037 0.126 0.000 0.770 281 A CB -0.168 18.762 19.000 -0.117 0.000 1.008 281 A HN -0.127 nan 8.150 nan 0.000 0.497 282 P HA -0.057 nan 4.420 nan 0.000 0.264 282 P C 1.058 178.469 177.300 0.184 0.000 1.179 282 P CA -0.043 63.154 63.100 0.162 0.000 0.763 282 P CB 0.349 32.125 31.700 0.127 0.000 0.806 283 L N 3.807 125.089 121.223 0.099 0.000 1.971 283 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 283 L C 0.691 177.607 176.870 0.076 0.000 1.072 283 L CA 2.150 57.030 54.840 0.066 0.000 0.758 283 L CB -1.321 40.737 42.059 -0.001 0.000 0.889 283 L HN 0.275 nan 8.230 nan 0.000 0.433 284 T N 0.681 115.262 114.554 0.046 0.000 2.799 284 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 284 T C 0.913 175.614 174.700 0.001 0.000 0.947 284 T CA 0.533 62.645 62.100 0.020 0.000 1.141 284 T CB 0.215 69.091 68.868 0.014 0.000 0.891 284 T HN 0.744 nan 8.240 nan 0.000 0.533 285 G N 3.122 111.918 108.800 -0.005 0.000 2.184 285 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 285 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 285 G C 0.563 175.450 174.900 -0.022 0.000 0.975 285 G CA -0.118 44.961 45.100 -0.035 0.000 0.642 285 G HN 1.115 nan 8.290 nan 0.000 0.536 286 G N -1.159 107.674 108.800 0.055 0.000 2.634 286 G HA2 0.443 4.403 3.960 -0.000 0.000 0.255 286 G HA3 0.443 4.403 3.960 -0.000 0.000 0.255 286 G C 0.612 175.641 174.900 0.215 0.000 1.205 286 G CA 0.161 45.330 45.100 0.115 0.000 0.884 286 G HN 0.445 nan 8.290 nan 0.000 0.549 287 F N 1.478 121.458 119.950 0.050 0.000 2.502 287 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 287 F C 2.565 178.466 175.800 0.168 0.000 1.111 287 F CA 0.984 59.016 58.000 0.053 0.000 1.445 287 F CB -0.005 38.944 39.000 -0.085 0.000 1.081 287 F HN 0.402 nan 8.300 nan 0.000 0.558 288 A N -0.271 122.803 122.820 0.423 0.000 1.978 288 A HA -0.224 4.095 4.320 -0.000 0.000 0.220 288 A C 2.403 179.932 177.584 -0.092 0.000 1.170 288 A CA 1.997 54.113 52.037 0.133 0.000 0.636 288 A CB -1.263 17.733 19.000 -0.007 0.000 0.810 288 A HN 0.475 nan 8.150 nan 0.000 0.448 289 S N -0.232 115.427 115.700 -0.068 0.000 2.383 289 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 289 S C 1.782 176.270 174.600 -0.188 0.000 1.026 289 S CA 1.511 59.651 58.200 -0.100 0.000 0.981 289 S CB -0.291 62.880 63.200 -0.049 0.000 0.818 289 S HN 0.568 nan 8.310 nan 0.000 0.472 290 E N 1.763 121.734 120.200 -0.383 0.000 2.072 290 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 290 E C 1.773 178.091 176.600 -0.469 0.000 0.982 290 E CA 1.265 57.391 56.400 -0.457 0.000 0.803 290 E CB -0.594 28.649 29.700 -0.761 0.000 0.755 290 E HN 0.688 nan 8.360 nan 0.000 0.453 291 I N -0.004 120.119 120.570 -0.745 0.000 2.179 291 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 291 I C 2.542 178.589 176.117 -0.118 0.000 1.088 291 I CA 1.291 62.261 61.300 -0.551 0.000 1.357 291 I CB -0.503 37.167 38.000 -0.549 0.000 1.051 291 I HN 0.137 nan 8.210 nan 0.000 0.409 292 S N 0.695 116.327 115.700 -0.115 0.000 2.353 292 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 292 S C 2.314 176.918 174.600 0.007 0.000 1.035 292 S CA 2.180 60.357 58.200 -0.038 0.000 1.025 292 S CB -0.409 62.758 63.200 -0.055 0.000 0.902 292 S HN 0.604 nan 8.310 nan 0.000 0.440 293 S N 0.143 115.840 115.700 -0.005 0.000 2.382 293 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 293 S C 1.970 176.616 174.600 0.077 0.000 1.027 293 S CA 1.709 59.928 58.200 0.030 0.000 0.991 293 S CB -1.441 61.768 63.200 0.014 0.000 0.823 293 S HN 0.579 nan 8.310 nan 0.000 0.469 294 T N 2.174 116.803 114.554 0.125 0.000 2.777 294 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 294 T C 1.913 176.714 174.700 0.168 0.000 1.040 294 T CA 1.368 63.586 62.100 0.195 0.000 1.141 294 T CB -0.523 68.595 68.868 0.416 0.000 0.868 294 T HN 0.277 nan 8.240 nan 0.000 0.444 295 V N 1.763 121.782 119.914 0.174 0.000 2.358 295 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 295 V C 2.744 178.905 176.094 0.111 0.000 1.047 295 V CA 1.471 63.855 62.300 0.140 0.000 1.035 295 V CB -0.632 31.268 31.823 0.127 0.000 0.658 295 V HN 0.451 nan 8.190 nan 0.000 0.452 296 Q N 0.374 120.237 119.800 0.105 0.000 2.112 296 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 296 Q C 2.149 178.256 176.000 0.179 0.000 0.987 296 Q CA 2.338 58.227 55.803 0.142 0.000 0.858 296 Q CB -0.088 28.725 28.738 0.124 0.000 0.905 296 Q HN 0.753 nan 8.270 nan 0.000 0.420 297 E N -0.363 119.908 120.200 0.118 0.000 2.072 297 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 297 E C 1.917 178.568 176.600 0.084 0.000 0.985 297 E CA 1.045 57.493 56.400 0.080 0.000 0.801 297 E CB 0.159 29.892 29.700 0.055 0.000 0.750 297 E HN 0.290 nan 8.360 nan 0.000 0.452 298 E N -0.736 119.517 120.200 0.088 0.000 2.250 298 E HA 0.009 4.358 4.350 -0.000 0.000 0.192 298 E C 1.038 177.691 176.600 0.088 0.000 0.986 298 E CA 0.474 56.916 56.400 0.070 0.000 0.849 298 E CB 0.417 30.147 29.700 0.049 0.000 0.797 298 E HN 0.228 nan 8.360 nan 0.000 0.482 299 C N 0.618 119.985 119.300 0.112 0.000 3.240 299 C HA 0.282 4.742 4.460 -0.000 0.000 0.271 299 C C 1.726 176.782 174.990 0.110 0.000 1.534 299 C CA -1.148 57.926 59.018 0.093 0.000 1.796 299 C CB -1.673 26.104 27.740 0.062 0.000 2.892 299 C HN 0.273 nan 8.230 nan 0.000 0.566 300 F N 2.050 122.006 119.950 0.011 0.000 2.087 300 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 300 F C 1.841 177.646 175.800 0.008 0.000 1.100 300 F CA 1.905 59.910 58.000 0.008 0.000 1.226 300 F CB -0.109 38.897 39.000 0.009 0.000 0.983 300 F HN 0.188 nan 8.300 nan 0.000 0.479 301 L N -0.221 121.064 121.223 0.104 0.000 2.376 301 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 301 L C 1.343 178.180 176.870 -0.056 0.000 1.133 301 L CA 1.193 56.035 54.840 0.004 0.000 0.816 301 L CB -0.630 41.489 42.059 0.099 0.000 0.933 301 L HN 0.198 nan 8.230 nan 0.000 0.449 302 N N -0.632 118.045 118.700 -0.037 0.000 2.422 302 N HA 0.103 4.843 4.740 -0.000 0.000 0.181 302 N C 0.068 175.539 175.510 -0.065 0.000 1.080 302 N CA 0.097 53.126 53.050 -0.035 0.000 0.893 302 N CB 0.183 38.668 38.487 -0.003 0.000 0.973 302 N HN 0.171 nan 8.380 nan 0.000 0.456 303 L N 1.459 122.611 121.223 -0.119 0.000 2.361 303 L HA 0.119 4.459 4.340 -0.000 0.000 0.278 303 L C 1.021 177.811 176.870 -0.133 0.000 1.113 303 L CA -0.025 54.738 54.840 -0.129 0.000 0.849 303 L CB 0.889 42.847 42.059 -0.169 0.000 1.155 303 L HN 0.184 nan 8.230 nan 0.000 0.452 304 E N 2.838 122.984 120.200 -0.089 0.000 2.472 304 E HA 0.263 4.613 4.350 -0.000 0.000 0.196 304 E C 0.065 176.633 176.600 -0.052 0.000 1.033 304 E CA 0.074 56.445 56.400 -0.048 0.000 0.886 304 E CB 1.021 30.713 29.700 -0.013 0.000 0.944 304 E HN 0.666 nan 8.360 nan 0.000 0.492 305 A N 1.721 124.436 122.820 -0.176 0.000 2.608 305 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 305 A C -2.840 174.500 177.584 -0.406 0.000 1.066 305 A CA -1.279 50.503 52.037 -0.425 0.000 0.676 305 A CB 0.934 19.747 19.000 -0.313 0.000 1.277 305 A HN -0.187 nan 8.150 nan 0.000 0.413 306 P HA 0.313 nan 4.420 nan 0.000 0.268 306 P C -0.379 176.792 177.300 -0.216 0.000 1.205 306 P CA 0.262 63.173 63.100 -0.314 0.000 0.771 306 P CB 0.139 31.653 31.700 -0.310 0.000 0.858 307 I N 1.279 121.766 120.570 -0.138 0.000 2.683 307 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 307 I C 1.186 177.243 176.117 -0.100 0.000 1.175 307 I CA 0.563 61.804 61.300 -0.099 0.000 1.429 307 I CB 0.207 38.170 38.000 -0.062 0.000 1.371 307 I HN 0.316 nan 8.210 nan 0.000 0.569 308 S N 7.161 122.802 115.700 -0.098 0.000 2.489 308 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 308 S C -0.338 174.198 174.600 -0.107 0.000 1.151 308 S CA -0.824 57.317 58.200 -0.098 0.000 1.082 308 S CB 0.694 63.837 63.200 -0.096 0.000 1.019 308 S HN 0.542 nan 8.310 nan 0.000 0.492 309 R N 3.038 123.466 120.500 -0.119 0.000 2.360 309 R HA 0.519 4.859 4.340 -0.000 0.000 0.318 309 R C -1.454 174.734 176.300 -0.186 0.000 0.950 309 R CA -0.660 55.340 56.100 -0.167 0.000 0.837 309 R CB 1.816 32.020 30.300 -0.160 0.000 1.165 309 R HN 0.457 nan 8.270 nan 0.000 0.458 310 V N 4.004 123.781 119.914 -0.229 0.000 2.293 310 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 310 V C -0.156 175.745 176.094 -0.322 0.000 1.021 310 V CA -0.551 61.613 62.300 -0.227 0.000 0.815 310 V CB 0.843 32.564 31.823 -0.170 0.000 1.025 310 V HN 0.879 nan 8.190 nan 0.000 0.448 311 C N 2.459 121.550 119.300 -0.349 0.000 2.973 311 C HA 0.845 5.305 4.460 -0.000 0.000 0.329 311 C C 1.191 175.912 174.990 -0.449 0.000 1.327 311 C CA -0.948 57.841 59.018 -0.383 0.000 1.632 311 C CB 1.709 29.216 27.740 -0.389 0.000 2.098 311 C HN 0.927 nan 8.230 nan 0.000 0.469 312 G N 0.029 108.606 108.800 -0.372 0.000 2.474 312 G HA2 0.329 4.288 3.960 -0.000 0.000 0.233 312 G HA3 0.329 4.288 3.960 -0.000 0.000 0.233 312 G C -0.764 173.769 174.900 -0.613 0.000 1.278 312 G CA 0.279 44.948 45.100 -0.717 0.000 0.861 312 G HN 0.527 nan 8.290 nan 0.000 0.567 313 Y N -0.364 119.508 120.300 -0.714 0.000 2.385 313 Y HA 0.070 4.620 4.550 -0.000 0.000 0.346 313 Y C 1.205 177.129 175.900 0.039 0.000 1.270 313 Y CA -0.452 57.508 58.100 -0.233 0.000 1.472 313 Y CB 0.537 38.890 38.460 -0.178 0.000 1.354 313 Y HN 0.369 nan 8.280 nan 0.000 0.611 314 D N 1.295 121.825 120.400 0.216 0.000 2.688 314 D HA 0.085 4.725 4.640 -0.000 0.000 0.228 314 D C 0.039 176.424 176.300 0.142 0.000 1.116 314 D CA 0.201 54.289 54.000 0.147 0.000 1.023 314 D CB -0.513 40.336 40.800 0.082 0.000 1.100 314 D HN 0.611 nan 8.370 nan 0.000 0.487 315 T N -2.721 111.957 114.554 0.206 0.000 2.865 315 T HA 0.638 4.988 4.350 -0.000 0.000 0.294 315 T C -2.831 171.908 174.700 0.064 0.000 1.119 315 T CA -1.976 60.199 62.100 0.126 0.000 1.007 315 T CB 1.881 70.834 68.868 0.142 0.000 1.225 315 T HN -0.245 nan 8.240 nan 0.000 0.515 316 P HA 0.328 nan 4.420 nan 0.000 0.272 316 P C -1.078 176.099 177.300 -0.205 0.000 1.240 316 P CA -0.585 62.474 63.100 -0.067 0.000 0.791 316 P CB 0.140 31.800 31.700 -0.067 0.000 0.978 317 F N 3.478 123.217 119.950 -0.352 0.000 2.438 317 F HA 0.254 4.781 4.527 -0.000 0.000 0.360 317 F C -1.928 173.682 175.800 -0.317 0.000 1.118 317 F CA -2.344 55.340 58.000 -0.528 0.000 1.164 317 F CB 0.173 38.913 39.000 -0.432 0.000 1.131 317 F HN 0.158 nan 8.300 nan 0.000 0.527 318 P HA 0.047 nan 4.420 nan 0.000 0.278 318 P C 0.205 177.625 177.300 0.199 0.000 1.238 318 P CA -0.027 63.105 63.100 0.053 0.000 0.794 318 P CB 1.182 32.993 31.700 0.186 0.000 0.955 319 H N 1.991 121.099 119.070 0.063 0.000 2.300 319 H HA -0.092 4.463 4.556 -0.000 0.000 0.302 319 H C 1.383 176.701 175.328 -0.016 0.000 1.049 319 H CA 1.095 57.170 56.048 0.044 0.000 1.254 319 H CB -0.044 29.717 29.762 -0.001 0.000 1.396 319 H HN 0.202 nan 8.280 nan 0.000 0.518 320 I N 0.682 120.984 120.570 -0.446 0.000 2.676 320 I HA -0.169 4.001 4.170 -0.000 0.000 0.259 320 I C 0.994 176.872 176.117 -0.397 0.000 1.194 320 I CA 0.828 61.746 61.300 -0.636 0.000 1.473 320 I CB -0.271 37.309 38.000 -0.699 0.000 1.096 320 I HN 0.217 nan 8.210 nan 0.000 0.443 321 F N 0.079 120.083 119.950 0.090 0.000 2.773 321 F HA 0.136 4.663 4.527 -0.000 0.000 0.304 321 F C 2.145 178.061 175.800 0.192 0.000 1.129 321 F CA 0.148 58.284 58.000 0.226 0.000 1.378 321 F CB -1.053 38.062 39.000 0.192 0.000 1.095 321 F HN 0.150 nan 8.300 nan 0.000 0.565 322 E N 1.776 122.094 120.200 0.196 0.000 2.086 322 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 322 E C -0.650 176.009 176.600 0.098 0.000 1.012 322 E CA 1.726 58.219 56.400 0.155 0.000 0.812 322 E CB -0.861 28.989 29.700 0.251 0.000 0.743 322 E HN 0.187 nan 8.360 nan 0.000 0.453 323 P HA -0.143 nan 4.420 nan 0.000 0.219 323 P C 0.473 177.592 177.300 -0.301 0.000 1.146 323 P CA 1.216 64.185 63.100 -0.218 0.000 0.808 323 P CB -0.084 31.359 31.700 -0.428 0.000 0.779 324 F N -3.822 116.216 119.950 0.146 0.000 2.664 324 F HA 0.080 4.607 4.527 -0.000 0.000 0.296 324 F C 2.236 178.136 175.800 0.166 0.000 1.125 324 F CA 0.262 58.352 58.000 0.151 0.000 1.444 324 F CB -0.922 38.178 39.000 0.167 0.000 1.114 324 F HN -0.107 nan 8.300 nan 0.000 0.576 325 Y N 1.575 121.950 120.300 0.126 0.000 2.231 325 Y HA 0.136 4.685 4.550 -0.000 0.000 0.294 325 Y C 1.175 176.895 175.900 -0.299 0.000 1.120 325 Y CA -0.112 57.944 58.100 -0.074 0.000 1.141 325 Y CB -0.154 38.112 38.460 -0.323 0.000 1.022 325 Y HN -0.051 nan 8.280 nan 0.000 0.523 326 I N 1.312 121.787 120.570 -0.158 0.000 2.779 326 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 326 I C -2.166 173.770 176.117 -0.302 0.000 1.134 326 I CA -2.104 59.069 61.300 -0.212 0.000 1.398 326 I CB 0.445 38.345 38.000 -0.167 0.000 1.404 326 I HN 0.043 nan 8.210 nan 0.000 0.587 327 P HA 0.112 nan 4.420 nan 0.000 0.237 327 P C -1.029 176.204 177.300 -0.111 0.000 1.788 327 P CA -0.187 62.769 63.100 -0.240 0.000 1.061 327 P CB -0.478 31.067 31.700 -0.258 0.000 1.967 328 D N 1.233 121.600 120.400 -0.055 0.000 2.380 328 D HA -0.032 4.608 4.640 -0.000 0.000 0.254 328 D C 1.529 177.836 176.300 0.011 0.000 1.288 328 D CA -0.514 53.505 54.000 0.031 0.000 1.008 328 D CB 0.732 41.586 40.800 0.090 0.000 1.099 328 D HN 0.145 nan 8.370 nan 0.000 0.537 329 K N -0.925 119.445 120.400 -0.050 0.000 2.209 329 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 329 K C 1.778 178.237 176.600 -0.235 0.000 1.048 329 K CA 0.895 57.062 56.287 -0.201 0.000 0.940 329 K CB -0.437 31.841 32.500 -0.371 0.000 0.729 329 K HN 0.555 nan 8.250 nan 0.000 0.451 330 W N 1.927 123.268 121.300 0.068 0.000 2.453 330 W HA 0.107 4.766 4.660 -0.000 0.000 0.289 330 W C 2.188 178.775 176.519 0.114 0.000 1.215 330 W CA 0.309 57.715 57.345 0.102 0.000 1.297 330 W CB 0.153 29.651 29.460 0.064 0.000 1.113 330 W HN -0.050 nan 8.180 nan 0.000 0.551 331 K N -0.486 120.065 120.400 0.251 0.000 2.057 331 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 331 K C 1.878 178.518 176.600 0.066 0.000 1.049 331 K CA 1.635 57.998 56.287 0.126 0.000 0.931 331 K CB -0.697 31.825 32.500 0.038 0.000 0.714 331 K HN 0.164 nan 8.250 nan 0.000 0.440 332 C N -0.051 119.271 119.300 0.037 0.000 2.446 332 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 332 C C 2.519 177.529 174.990 0.034 0.000 1.275 332 C CA 0.257 59.274 59.018 -0.001 0.000 1.727 332 C CB -0.793 26.930 27.740 -0.029 0.000 2.010 332 C HN 0.472 nan 8.230 nan 0.000 0.486 333 Y N 2.137 122.418 120.300 -0.032 0.000 2.145 333 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 333 Y C 2.103 178.028 175.900 0.042 0.000 1.145 333 Y CA 2.287 60.380 58.100 -0.011 0.000 1.148 333 Y CB -0.614 37.828 38.460 -0.031 0.000 0.981 333 Y HN 0.352 nan 8.280 nan 0.000 0.507 334 D N -0.288 120.151 120.400 0.065 0.000 2.117 334 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 334 D C 2.223 178.467 176.300 -0.092 0.000 0.987 334 D CA 1.489 55.476 54.000 -0.021 0.000 0.829 334 D CB -0.346 40.522 40.800 0.113 0.000 0.961 334 D HN 0.434 nan 8.370 nan 0.000 0.460 335 A N 0.014 122.800 122.820 -0.057 0.000 1.902 335 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 335 A C 2.109 179.632 177.584 -0.102 0.000 1.181 335 A CA 1.301 53.297 52.037 -0.067 0.000 0.623 335 A CB -0.824 18.140 19.000 -0.060 0.000 0.818 335 A HN 0.387 nan 8.150 nan 0.000 0.443 336 L N -0.176 120.964 121.223 -0.137 0.000 2.093 336 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 336 L C 2.360 179.116 176.870 -0.190 0.000 1.085 336 L CA 2.224 56.976 54.840 -0.146 0.000 0.755 336 L CB -0.643 41.337 42.059 -0.132 0.000 0.904 336 L HN 0.454 nan 8.230 nan 0.000 0.435 337 R N -0.238 120.072 120.500 -0.317 0.000 2.073 337 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 337 R C 2.295 178.518 176.300 -0.128 0.000 1.134 337 R CA 1.866 57.790 56.100 -0.292 0.000 0.952 337 R CB -0.144 29.902 30.300 -0.425 0.000 0.850 337 R HN 0.386 nan 8.270 nan 0.000 0.433 338 K N -0.019 120.325 120.400 -0.094 0.000 2.097 338 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 338 K C 2.162 178.772 176.600 0.017 0.000 1.049 338 K CA 1.626 57.899 56.287 -0.023 0.000 0.933 338 K CB -0.126 32.368 32.500 -0.010 0.000 0.717 338 K HN 0.261 nan 8.250 nan 0.000 0.442 339 M N 0.783 120.370 119.600 -0.021 0.000 2.132 339 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 339 M C 1.861 178.172 176.300 0.019 0.000 1.065 339 M CA 1.298 56.588 55.300 -0.017 0.000 1.122 339 M CB 0.088 32.645 32.600 -0.071 0.000 1.365 339 M HN 0.051 nan 8.290 nan 0.000 0.411 340 I N 0.993 121.555 120.570 -0.013 0.000 2.264 340 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 340 I C 1.499 177.630 176.117 0.024 0.000 1.111 340 I CA 1.448 62.746 61.300 -0.003 0.000 1.382 340 I CB -1.608 36.373 38.000 -0.031 0.000 1.060 340 I HN 0.379 nan 8.210 nan 0.000 0.418 341 N N -0.256 118.458 118.700 0.024 0.000 2.467 341 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 341 N C 0.710 176.248 175.510 0.047 0.000 1.106 341 N CA 0.103 53.166 53.050 0.023 0.000 0.892 341 N CB -0.285 38.204 38.487 0.002 0.000 0.969 341 N HN 0.321 nan 8.380 nan 0.000 0.454 342 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.079 58.100 -0.034 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758