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 2prs_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKGD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.570 177.584 -0.023 0.000 1.274 27 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 27 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 28 V N 1.610 121.510 119.914 -0.023 0.000 2.432 28 V HA 0.424 4.545 4.120 0.002 0.000 0.271 28 V C -0.016 176.059 176.094 -0.030 0.000 1.046 28 V CA -0.357 61.926 62.300 -0.027 0.000 0.945 28 V CB 1.305 33.111 31.823 -0.029 0.000 0.992 28 V HN 0.689 nan 8.190 nan 0.000 0.471 29 V N 5.306 125.200 119.914 -0.033 0.000 2.333 29 V HA 0.663 4.784 4.120 0.002 0.000 0.274 29 V C 0.513 176.584 176.094 -0.037 0.000 1.028 29 V CA -0.389 61.889 62.300 -0.038 0.000 0.851 29 V CB 1.307 33.106 31.823 -0.040 0.000 1.000 29 V HN 0.968 nan 8.190 nan 0.000 0.456 30 A N 3.722 126.513 122.820 -0.049 0.000 2.312 30 A HA 0.636 4.957 4.320 0.002 0.000 0.326 30 A C 1.229 178.778 177.584 -0.060 0.000 1.172 30 A CA 0.151 52.154 52.037 -0.057 0.000 0.821 30 A CB 1.212 20.151 19.000 -0.102 0.000 1.166 30 A HN 0.961 nan 8.150 nan 0.000 0.493 31 S N 2.195 117.880 115.700 -0.025 0.000 2.355 31 S HA 0.059 4.530 4.470 0.002 0.000 0.222 31 S C 0.571 175.124 174.600 -0.078 0.000 1.031 31 S CA 0.792 59.002 58.200 0.017 0.000 0.993 31 S CB -0.633 62.618 63.200 0.084 0.000 0.859 31 S HN 0.572 nan 8.310 nan 0.000 0.453 32 L N 0.313 121.399 121.223 -0.229 0.000 2.354 32 L HA 0.502 4.843 4.340 0.002 0.000 0.264 32 L C 1.156 177.701 176.870 -0.540 0.000 1.008 32 L CA -0.924 53.669 54.840 -0.410 0.000 0.819 32 L CB 1.691 43.374 42.059 -0.628 0.000 1.339 32 L HN -0.063 nan 8.230 nan 0.000 0.420 33 K N 1.243 121.270 120.400 -0.622 0.000 2.020 33 K HA -0.127 4.194 4.320 0.002 0.000 0.212 33 K C -0.902 174.900 176.600 -1.331 0.000 1.050 33 K CA 1.854 57.647 56.287 -0.824 0.000 0.929 33 K CB -0.554 31.512 32.500 -0.723 0.000 0.714 33 K HN 0.443 nan 8.250 nan 0.000 0.443 34 P HA -0.106 nan 4.420 nan 0.000 0.220 34 P C 1.196 178.233 177.300 -0.438 0.000 1.148 34 P CA 0.834 63.301 63.100 -1.055 0.000 0.803 34 P CB 0.140 31.352 31.700 -0.813 0.000 0.782 35 V N -0.006 119.628 119.914 -0.466 0.000 2.427 35 V HA -0.156 3.965 4.120 0.002 0.000 0.248 35 V C 2.594 178.566 176.094 -0.202 0.000 1.051 35 V CA 2.457 64.615 62.300 -0.236 0.000 1.048 35 V CB -1.877 29.824 31.823 -0.203 0.000 0.666 35 V HN 0.170 nan 8.190 nan 0.000 0.456 36 G N -0.435 108.188 108.800 -0.294 0.000 2.422 36 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 36 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 36 G C 1.381 176.279 174.900 -0.004 0.000 1.146 36 G CA 0.680 45.675 45.100 -0.175 0.000 0.769 36 G HN 0.409 nan 8.290 nan 0.000 0.547 37 F N 1.107 121.038 119.950 -0.031 0.000 2.095 37 F HA 0.003 4.531 4.527 0.003 0.000 0.298 37 F C 2.650 178.492 175.800 0.071 0.000 1.104 37 F CA 0.181 58.228 58.000 0.078 0.000 1.232 37 F CB -0.968 38.163 39.000 0.220 0.000 0.987 37 F HN 0.095 nan 8.300 nan 0.000 0.475 38 I N -0.094 120.561 120.570 0.142 0.000 2.179 38 I HA -0.279 3.892 4.170 0.002 0.000 0.242 38 I C 2.643 178.629 176.117 -0.218 0.000 1.088 38 I CA 1.295 62.487 61.300 -0.180 0.000 1.357 38 I CB -0.889 36.904 38.000 -0.345 0.000 1.051 38 I HN 0.071 nan 8.210 nan 0.000 0.409 39 A N 0.819 123.566 122.820 -0.121 0.000 1.940 39 A HA -0.246 4.075 4.320 0.002 0.000 0.219 39 A C 2.477 180.029 177.584 -0.053 0.000 1.176 39 A CA 2.361 54.339 52.037 -0.098 0.000 0.631 39 A CB -0.885 18.074 19.000 -0.067 0.000 0.814 39 A HN 0.550 nan 8.150 nan 0.000 0.446 40 S N -0.323 115.382 115.700 0.008 0.000 2.453 40 S HA 0.204 4.675 4.470 0.002 0.000 0.231 40 S C 1.956 176.586 174.600 0.050 0.000 1.005 40 S CA 1.049 59.276 58.200 0.045 0.000 0.949 40 S CB -0.421 62.838 63.200 0.099 0.000 0.774 40 S HN 0.828 nan 8.310 nan 0.000 0.510 41 A N 2.089 124.933 122.820 0.040 0.000 1.898 41 A HA 0.132 4.453 4.320 0.002 0.000 0.216 41 A C 2.132 179.725 177.584 0.015 0.000 1.181 41 A CA 1.276 53.358 52.037 0.073 0.000 0.620 41 A CB -0.509 18.583 19.000 0.153 0.000 0.819 41 A HN 0.524 nan 8.150 nan 0.000 0.442 42 I N -0.552 119.974 120.570 -0.074 0.000 2.480 42 I HA -0.027 4.144 4.170 0.002 0.000 0.251 42 I C 2.539 178.656 176.117 0.000 0.000 1.124 42 I CA 1.242 62.519 61.300 -0.038 0.000 1.444 42 I CB -1.425 36.525 38.000 -0.083 0.000 1.098 42 I HN 0.318 nan 8.210 nan 0.000 0.428 43 A N -0.032 122.782 122.820 -0.010 0.000 2.251 43 A HA -0.042 4.279 4.320 0.002 0.000 0.209 43 A C 0.729 178.320 177.584 0.011 0.000 1.187 43 A CA -0.123 51.911 52.037 -0.004 0.000 0.823 43 A CB -0.704 18.288 19.000 -0.013 0.000 0.846 43 A HN 0.333 nan 8.150 nan 0.000 0.486 44 D N -0.570 119.845 120.400 0.025 0.000 2.493 44 D HA 0.336 4.977 4.640 0.002 0.000 0.240 44 D C 1.446 177.763 176.300 0.028 0.000 1.142 44 D CA 1.736 55.755 54.000 0.033 0.000 0.872 44 D CB 0.195 41.024 40.800 0.049 0.000 1.173 44 D HN 0.464 nan 8.370 nan 0.000 0.467 45 G N 1.801 110.615 108.800 0.023 0.000 2.196 45 G HA2 -0.290 3.671 3.960 0.002 0.000 0.268 45 G HA3 -0.290 3.671 3.960 0.002 0.000 0.268 45 G C 0.883 175.791 174.900 0.013 0.000 0.975 45 G CA 0.562 45.674 45.100 0.019 0.000 0.648 45 G HN 0.478 nan 8.290 nan 0.000 0.538 46 V N -1.332 118.587 119.914 0.009 0.000 2.840 46 V HA 0.485 4.606 4.120 0.002 0.000 0.234 46 V C 1.225 177.317 176.094 -0.004 0.000 1.159 46 V CA 1.937 64.237 62.300 0.001 0.000 1.194 46 V CB 0.972 32.793 31.823 -0.003 0.000 0.971 46 V HN 0.579 nan 8.190 nan 0.000 0.494 47 T N -0.957 113.595 114.554 -0.004 0.000 2.812 47 T HA 0.492 4.843 4.350 0.002 0.000 0.294 47 T C -1.495 173.203 174.700 -0.003 0.000 1.159 47 T CA -0.515 61.582 62.100 -0.006 0.000 1.008 47 T CB 1.953 70.813 68.868 -0.013 0.000 1.289 47 T HN 0.268 nan 8.240 nan 0.000 0.514 48 E N 0.892 121.089 120.200 -0.004 0.000 2.349 48 E HA 0.520 4.871 4.350 0.002 0.000 0.262 48 E C -0.594 176.002 176.600 -0.006 0.000 1.088 48 E CA -0.188 56.211 56.400 -0.002 0.000 0.899 48 E CB 0.907 30.605 29.700 -0.003 0.000 1.044 48 E HN 0.439 nan 8.360 nan 0.000 0.420 49 T N 2.151 116.704 114.554 -0.001 0.000 2.792 49 T HA 0.384 4.735 4.350 0.002 0.000 0.280 49 T C -0.648 174.044 174.700 -0.013 0.000 0.990 49 T CA -0.813 61.282 62.100 -0.008 0.000 0.960 49 T CB 0.760 69.629 68.868 0.001 0.000 0.939 49 T HN 0.311 nan 8.240 nan 0.000 0.439 50 E N 1.360 121.544 120.200 -0.026 0.000 2.244 50 E HA 0.650 5.001 4.350 0.002 0.000 0.266 50 E C -1.040 175.526 176.600 -0.055 0.000 0.914 50 E CA -0.997 55.383 56.400 -0.034 0.000 0.794 50 E CB 2.177 31.859 29.700 -0.030 0.000 1.210 50 E HN 0.229 nan 8.360 nan 0.000 0.414 51 V N 3.564 123.435 119.914 -0.072 0.000 2.417 51 V HA 0.138 4.259 4.120 0.002 0.000 0.291 51 V C 0.941 176.976 176.094 -0.098 0.000 1.024 51 V CA -0.326 61.908 62.300 -0.110 0.000 0.861 51 V CB 1.323 33.048 31.823 -0.164 0.000 0.985 51 V HN 0.734 nan 8.190 nan 0.000 0.436 52 L N 3.585 124.759 121.223 -0.083 0.000 2.023 52 L HA 0.046 4.387 4.340 0.002 0.000 0.205 52 L C 1.058 177.832 176.870 -0.161 0.000 1.073 52 L CA 1.096 55.904 54.840 -0.053 0.000 0.745 52 L CB 0.006 42.094 42.059 0.048 0.000 0.900 52 L HN 0.452 nan 8.230 nan 0.000 0.435 53 L N 1.795 122.855 121.223 -0.272 0.000 2.369 53 L HA 0.242 4.583 4.340 0.002 0.000 0.279 53 L C -2.150 174.467 176.870 -0.422 0.000 1.108 53 L CA -1.494 53.004 54.840 -0.570 0.000 0.852 53 L CB 0.219 41.975 42.059 -0.505 0.000 1.169 53 L HN -0.189 nan 8.230 nan 0.000 0.452 54 P HA 0.086 nan 4.420 nan 0.000 0.272 54 P C -1.143 176.033 177.300 -0.206 0.000 1.230 54 P CA -0.350 62.611 63.100 -0.231 0.000 0.788 54 P CB 0.364 31.972 31.700 -0.153 0.000 0.949 55 D N 0.802 121.124 120.400 -0.131 0.000 2.525 55 D HA 0.206 4.847 4.640 0.002 0.000 0.235 55 D C 1.637 177.888 176.300 -0.081 0.000 1.137 55 D CA 1.866 55.811 54.000 -0.093 0.000 0.868 55 D CB -0.039 40.732 40.800 -0.048 0.000 1.180 55 D HN 0.694 nan 8.370 nan 0.000 0.465 56 G N 0.866 109.626 108.800 -0.068 0.000 2.217 56 G HA2 -0.185 3.777 3.960 0.002 0.000 0.246 56 G HA3 -0.185 3.777 3.960 0.002 0.000 0.246 56 G C 0.470 175.327 174.900 -0.072 0.000 0.990 56 G CA 0.334 45.403 45.100 -0.052 0.000 0.627 56 G HN 0.874 nan 8.290 nan 0.000 0.522 57 A N -0.081 122.664 122.820 -0.126 0.000 2.286 57 A HA 0.824 5.145 4.320 0.002 0.000 0.286 57 A C 0.577 178.077 177.584 -0.141 0.000 1.097 57 A CA 0.905 52.850 52.037 -0.154 0.000 0.821 57 A CB 1.207 20.007 19.000 -0.333 0.000 1.076 57 A HN 1.577 nan 8.150 nan 0.000 0.490 58 S N -0.276 115.375 115.700 -0.082 0.000 2.489 58 S HA 0.277 4.748 4.470 0.002 0.000 0.291 58 S C 1.128 175.712 174.600 -0.026 0.000 1.151 58 S CA -0.107 58.077 58.200 -0.027 0.000 1.082 58 S CB 0.747 63.963 63.200 0.026 0.000 1.019 58 S HN 0.733 nan 8.310 nan 0.000 0.492 59 E N 3.774 123.938 120.200 -0.059 0.000 2.333 59 E HA -0.177 4.174 4.350 0.002 0.000 0.198 59 E C 0.240 176.846 176.600 0.010 0.000 1.007 59 E CA 1.277 57.656 56.400 -0.036 0.000 0.845 59 E CB -0.373 29.248 29.700 -0.132 0.000 0.766 59 E HN 0.823 nan 8.360 nan 0.000 0.507 60 H N -0.068 119.153 119.070 0.253 0.000 2.586 60 H HA 0.238 4.795 4.556 0.002 0.000 0.273 60 H C -0.248 175.198 175.328 0.198 0.000 0.997 60 H CA 0.416 56.602 56.048 0.231 0.000 1.177 60 H CB 0.676 30.554 29.762 0.194 0.000 1.471 60 H HN 0.168 nan 8.280 nan 0.000 0.538 61 D N 0.107 120.660 120.400 0.255 0.000 2.823 61 D HA 0.093 4.734 4.640 0.002 0.000 0.255 61 D C -1.592 174.800 176.300 0.154 0.000 1.257 61 D CA -0.337 53.770 54.000 0.177 0.000 0.803 61 D CB -0.127 40.748 40.800 0.125 0.000 1.384 61 D HN 0.021 nan 8.370 nan 0.000 0.541 62 Y N 0.250 120.520 120.300 -0.049 0.000 2.519 62 Y HA 0.620 5.171 4.550 0.002 0.000 0.336 62 Y C -1.465 174.289 175.900 -0.243 0.000 1.089 62 Y CA -0.707 57.233 58.100 -0.267 0.000 1.025 62 Y CB 2.064 40.153 38.460 -0.617 0.000 1.318 62 Y HN 0.011 nan 8.280 nan 0.000 0.452 63 S N 5.257 120.388 115.700 -0.948 0.000 2.500 63 S HA 0.570 5.041 4.470 0.002 0.000 0.301 63 S C -0.894 173.132 174.600 -0.958 0.000 1.092 63 S CA -0.826 56.984 58.200 -0.650 0.000 1.030 63 S CB 1.171 64.167 63.200 -0.341 0.000 1.031 63 S HN 0.637 nan 8.310 nan 0.000 0.483 64 L N 2.958 123.931 121.223 -0.416 0.000 2.514 64 L HA 0.156 4.497 4.340 0.002 0.000 0.280 64 L C 0.995 177.748 176.870 -0.195 0.000 1.223 64 L CA -0.010 54.713 54.840 -0.194 0.000 0.864 64 L CB 0.204 42.278 42.059 0.025 0.000 1.118 64 L HN 0.544 nan 8.230 nan 0.000 0.494 65 R N 3.371 123.805 120.500 -0.109 0.000 2.679 65 R HA 0.015 4.356 4.340 0.002 0.000 0.268 65 R C -1.475 174.793 176.300 -0.054 0.000 1.044 65 R CA -1.284 54.770 56.100 -0.075 0.000 1.105 65 R CB -0.150 30.135 30.300 -0.025 0.000 0.989 65 R HN 0.413 nan 8.270 nan 0.000 0.447 66 P HA -0.245 nan 4.420 nan 0.000 0.217 66 P C 1.073 178.356 177.300 -0.028 0.000 1.151 66 P CA 1.631 64.708 63.100 -0.038 0.000 0.849 66 P CB 0.107 31.786 31.700 -0.035 0.000 0.787 67 S N -2.020 113.665 115.700 -0.024 0.000 2.515 67 S HA -0.089 4.382 4.470 0.002 0.000 0.231 67 S C 1.526 176.117 174.600 -0.016 0.000 0.987 67 S CA 0.799 58.988 58.200 -0.019 0.000 0.936 67 S CB -0.883 62.308 63.200 -0.016 0.000 0.766 67 S HN 0.063 nan 8.310 nan 0.000 0.528 68 D N 1.733 122.126 120.400 -0.013 0.000 2.183 68 D HA 0.015 4.657 4.640 0.002 0.000 0.203 68 D C 2.032 178.322 176.300 -0.017 0.000 0.969 68 D CA 0.662 54.659 54.000 -0.005 0.000 0.842 68 D CB -0.272 40.539 40.800 0.018 0.000 0.957 68 D HN 0.336 nan 8.370 nan 0.000 0.484 69 V N 1.660 121.560 119.914 -0.023 0.000 2.287 69 V HA -0.226 3.895 4.120 0.002 0.000 0.248 69 V C 2.528 178.602 176.094 -0.034 0.000 1.053 69 V CA 1.433 63.714 62.300 -0.032 0.000 1.027 69 V CB -0.500 31.304 31.823 -0.031 0.000 0.646 69 V HN 0.164 nan 8.190 nan 0.000 0.447 70 K N 0.508 120.891 120.400 -0.027 0.000 2.074 70 K HA -0.229 4.092 4.320 0.002 0.000 0.209 70 K C 2.322 178.906 176.600 -0.027 0.000 1.048 70 K CA 1.754 58.026 56.287 -0.026 0.000 0.926 70 K CB -0.316 32.172 32.500 -0.021 0.000 0.713 70 K HN 0.348 nan 8.250 nan 0.000 0.444 71 R N 0.171 120.656 120.500 -0.025 0.000 2.096 71 R HA -0.048 4.293 4.340 0.002 0.000 0.235 71 R C 2.514 178.794 176.300 -0.035 0.000 1.127 71 R CA 1.355 57.439 56.100 -0.026 0.000 0.968 71 R CB -0.163 30.125 30.300 -0.020 0.000 0.861 71 R HN 0.213 nan 8.270 nan 0.000 0.440 72 L N 0.017 121.214 121.223 -0.044 0.000 2.109 72 L HA -0.148 4.193 4.340 0.002 0.000 0.207 72 L C 2.364 179.198 176.870 -0.059 0.000 1.086 72 L CA 1.174 55.976 54.840 -0.063 0.000 0.760 72 L CB -0.239 41.769 42.059 -0.086 0.000 0.910 72 L HN 0.236 nan 8.230 nan 0.000 0.437 73 Q N -0.258 119.513 119.800 -0.049 0.000 2.123 73 Q HA -0.143 4.198 4.340 0.002 0.000 0.199 73 Q C 1.666 177.646 176.000 -0.035 0.000 0.966 73 Q CA 1.257 57.035 55.803 -0.042 0.000 0.845 73 Q CB -0.080 28.637 28.738 -0.036 0.000 0.907 73 Q HN 0.415 nan 8.270 nan 0.000 0.439 74 N N 0.405 119.086 118.700 -0.031 0.000 2.494 74 N HA 0.053 4.794 4.740 0.002 0.000 0.182 74 N C -0.301 175.193 175.510 -0.028 0.000 1.076 74 N CA 0.408 53.442 53.050 -0.027 0.000 0.908 74 N CB 0.038 38.511 38.487 -0.023 0.000 0.967 74 N HN 0.172 nan 8.380 nan 0.000 0.449 75 A N 0.560 123.361 122.820 -0.033 0.000 2.477 75 A HA 0.049 4.370 4.320 0.002 0.000 0.246 75 A C 0.853 178.418 177.584 -0.030 0.000 1.078 75 A CA -0.176 51.841 52.037 -0.033 0.000 0.770 75 A CB 0.303 19.278 19.000 -0.040 0.000 1.011 75 A HN 0.133 nan 8.150 nan 0.000 0.494 76 D N -0.018 120.366 120.400 -0.027 0.000 2.117 76 D HA -0.014 4.627 4.640 0.002 0.000 0.198 76 D C 0.134 176.419 176.300 -0.027 0.000 0.982 76 D CA 1.560 55.545 54.000 -0.026 0.000 0.828 76 D CB 0.014 40.799 40.800 -0.025 0.000 0.967 76 D HN 0.352 nan 8.370 nan 0.000 0.464 77 L N 0.077 121.284 121.223 -0.027 0.000 2.482 77 L HA 0.317 4.658 4.340 0.002 0.000 0.263 77 L C -1.480 175.375 176.870 -0.025 0.000 0.957 77 L CA -0.702 54.124 54.840 -0.023 0.000 0.836 77 L CB 2.506 44.552 42.059 -0.021 0.000 1.324 77 L HN -0.351 nan 8.230 nan 0.000 0.406 78 V N 4.828 124.729 119.914 -0.022 0.000 2.459 78 V HA 0.687 4.808 4.120 0.002 0.000 0.295 78 V C -0.680 175.438 176.094 0.041 0.000 1.029 78 V CA -0.641 61.641 62.300 -0.030 0.000 0.874 78 V CB 1.902 33.663 31.823 -0.104 0.000 0.985 78 V HN 0.515 nan 8.190 nan 0.000 0.438 79 V N 5.202 125.153 119.914 0.062 0.000 2.487 79 V HA 0.695 4.816 4.120 0.002 0.000 0.298 79 V C -0.779 175.456 176.094 0.236 0.000 1.028 79 V CA -0.414 61.966 62.300 0.133 0.000 0.860 79 V CB 1.725 33.567 31.823 0.033 0.000 0.991 79 V HN 0.986 nan 8.190 nan 0.000 0.427 80 W N 3.634 124.887 121.300 -0.078 0.000 3.025 80 W HA 0.651 5.312 4.660 0.001 0.000 0.343 80 W C -0.383 176.099 176.519 -0.062 0.000 1.246 80 W CA -0.946 56.345 57.345 -0.089 0.000 1.178 80 W CB 0.590 29.984 29.460 -0.109 0.000 1.463 80 W HN 0.218 nan 8.180 nan 0.000 0.578 81 V N 2.058 121.849 119.914 -0.206 0.000 2.273 81 V HA 0.392 4.513 4.120 0.002 0.000 0.242 81 V C 1.169 176.802 176.094 -0.768 0.000 1.035 81 V CA 2.746 64.847 62.300 -0.333 0.000 1.013 81 V CB -0.946 30.829 31.823 -0.078 0.000 0.652 81 V HN 1.173 nan 8.190 nan 0.000 0.452 82 G N -1.425 106.718 108.800 -1.094 0.000 2.359 82 G HA2 0.115 4.076 3.960 0.002 0.000 0.293 82 G HA3 0.115 4.076 3.960 0.002 0.000 0.293 82 G C -2.679 171.769 174.900 -0.753 0.000 1.300 82 G CA 0.100 44.311 45.100 -1.483 0.000 0.888 82 G HN -0.022 nan 8.290 nan 0.000 0.541 83 P HA 0.001 nan 4.420 nan 0.000 0.222 83 P C 0.849 178.157 177.300 0.014 0.000 1.147 83 P CA 1.241 64.356 63.100 0.025 0.000 0.790 83 P CB 0.247 31.995 31.700 0.080 0.000 0.780 84 E N -1.987 118.189 120.200 -0.040 0.000 2.479 84 E HA 0.047 4.398 4.350 0.002 0.000 0.193 84 E C 1.445 178.067 176.600 0.037 0.000 1.049 84 E CA 0.106 56.519 56.400 0.020 0.000 0.870 84 E CB -0.028 29.694 29.700 0.035 0.000 0.944 84 E HN 0.165 nan 8.360 nan 0.000 0.492 85 M N 0.319 119.914 119.600 -0.008 0.000 3.204 85 M HA 0.140 4.621 4.480 0.002 0.000 0.189 85 M C -0.604 175.700 176.300 0.007 0.000 1.723 85 M CA 0.932 56.243 55.300 0.019 0.000 1.510 85 M CB 0.440 33.033 32.600 -0.012 0.000 0.954 85 M HN -0.321 nan 8.290 nan 0.000 0.583 86 E N 1.511 121.661 120.200 -0.084 0.000 1.802 86 E HA 0.428 4.779 4.350 0.002 0.000 0.265 86 E C 0.786 177.160 176.600 -0.378 0.000 1.168 86 E CA 0.360 56.500 56.400 -0.434 0.000 1.033 86 E CB -0.106 29.237 29.700 -0.595 0.000 1.095 86 E HN 0.493 nan 8.360 nan 0.000 0.436 87 A N 2.483 125.225 122.820 -0.131 0.000 2.019 87 A HA -0.183 4.138 4.320 0.002 0.000 0.219 87 A C 1.591 179.176 177.584 0.002 0.000 1.164 87 A CA 0.993 53.044 52.037 0.023 0.000 0.644 87 A CB -0.767 18.307 19.000 0.123 0.000 0.805 87 A HN 0.692 nan 8.150 nan 0.000 0.449 88 F N -2.761 117.261 119.950 0.119 0.000 2.641 88 F HA 0.204 4.732 4.527 0.002 0.000 0.298 88 F C 1.653 177.463 175.800 0.017 0.000 1.146 88 F CA 0.779 58.818 58.000 0.065 0.000 1.464 88 F CB -0.450 38.605 39.000 0.091 0.000 1.101 88 F HN 0.084 nan 8.300 nan 0.000 0.585 89 M N -0.319 119.116 119.600 -0.275 0.000 2.331 89 M HA 0.056 4.537 4.480 0.002 0.000 0.266 89 M C 2.152 178.202 176.300 -0.416 0.000 1.055 89 M CA 0.170 55.273 55.300 -0.328 0.000 1.048 89 M CB 0.111 32.380 32.600 -0.552 0.000 1.460 89 M HN 0.280 nan 8.290 nan 0.000 0.519 90 Q N 1.540 121.224 119.800 -0.192 0.000 2.045 90 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 90 Q C 1.887 177.827 176.000 -0.100 0.000 0.991 90 Q CA 2.084 57.850 55.803 -0.061 0.000 0.851 90 Q CB 0.105 28.914 28.738 0.117 0.000 0.911 90 Q HN 0.377 nan 8.270 nan 0.000 0.418 91 K N -0.196 120.164 120.400 -0.065 0.000 1.985 91 K HA -0.108 4.213 4.320 0.002 0.000 0.210 91 K C -0.841 175.707 176.600 -0.088 0.000 1.047 91 K CA 1.564 57.821 56.287 -0.050 0.000 0.932 91 K CB -0.649 31.839 32.500 -0.021 0.000 0.716 91 K HN 0.238 nan 8.250 nan 0.000 0.439 92 P HA -0.156 nan 4.420 nan 0.000 0.215 92 P C 1.443 178.637 177.300 -0.177 0.000 1.153 92 P CA 1.201 64.226 63.100 -0.125 0.000 0.853 92 P CB -0.031 31.598 31.700 -0.118 0.000 0.788 93 V N 1.081 120.815 119.914 -0.301 0.000 2.626 93 V HA -0.172 3.949 4.120 0.002 0.000 0.252 93 V C 2.834 178.819 176.094 -0.181 0.000 1.067 93 V CA 2.203 64.284 62.300 -0.366 0.000 1.081 93 V CB -1.537 29.780 31.823 -0.844 0.000 0.686 93 V HN 0.302 nan 8.190 nan 0.000 0.468 94 S N 0.071 115.702 115.700 -0.115 0.000 2.442 94 S HA -0.189 4.282 4.470 0.002 0.000 0.236 94 S C 1.748 176.330 174.600 -0.029 0.000 1.007 94 S CA 1.158 59.340 58.200 -0.030 0.000 0.965 94 S CB -0.367 62.830 63.200 -0.006 0.000 0.773 94 S HN 0.664 nan 8.310 nan 0.000 0.504 95 K N 0.393 120.763 120.400 -0.051 0.000 2.400 95 K HA 0.317 4.638 4.320 0.002 0.000 0.194 95 K C -0.027 176.549 176.600 -0.040 0.000 1.033 95 K CA 0.042 56.305 56.287 -0.039 0.000 1.021 95 K CB -0.025 32.449 32.500 -0.042 0.000 0.808 95 K HN 0.396 nan 8.250 nan 0.000 0.505 96 L N 2.675 123.866 121.223 -0.053 0.000 2.312 96 L HA 0.268 4.609 4.340 0.002 0.000 0.281 96 L C -2.295 174.561 176.870 -0.023 0.000 1.070 96 L CA -2.474 52.338 54.840 -0.047 0.000 0.805 96 L CB 0.496 42.511 42.059 -0.074 0.000 1.174 96 L HN -0.222 nan 8.230 nan 0.000 0.434 97 P HA -0.020 nan 4.420 nan 0.000 0.265 97 P C 0.945 178.249 177.300 0.006 0.000 1.193 97 P CA 0.087 63.184 63.100 -0.004 0.000 0.765 97 P CB 0.784 32.480 31.700 -0.007 0.000 0.823 98 G N 3.266 112.077 108.800 0.017 0.000 2.550 98 G HA2 -0.362 3.599 3.960 0.002 0.000 0.222 98 G HA3 -0.362 3.599 3.960 0.002 0.000 0.222 98 G C 1.450 176.363 174.900 0.022 0.000 1.113 98 G CA 0.948 46.066 45.100 0.029 0.000 0.748 98 G HN 0.591 nan 8.290 nan 0.000 0.585 99 A N 0.747 123.573 122.820 0.009 0.000 2.067 99 A HA 0.066 4.387 4.320 0.002 0.000 0.219 99 A C 2.017 179.600 177.584 -0.001 0.000 1.158 99 A CA 1.797 53.836 52.037 0.003 0.000 0.661 99 A CB -0.201 18.798 19.000 -0.002 0.000 0.801 99 A HN 0.600 nan 8.150 nan 0.000 0.452 100 K N -0.389 120.010 120.400 -0.002 0.000 2.618 100 K HA 0.291 4.612 4.320 0.002 0.000 0.207 100 K C -0.520 176.079 176.600 -0.002 0.000 1.058 100 K CA -0.388 55.894 56.287 -0.009 0.000 1.086 100 K CB 0.094 32.582 32.500 -0.019 0.000 0.827 100 K HN 0.458 nan 8.250 nan 0.000 0.481 101 Q N -0.871 118.943 119.800 0.023 0.000 2.391 101 Q HA 0.430 4.771 4.340 0.002 0.000 0.279 101 Q C -1.461 174.597 176.000 0.096 0.000 1.028 101 Q CA -0.963 54.877 55.803 0.062 0.000 0.836 101 Q CB 2.144 30.923 28.738 0.068 0.000 1.414 101 Q HN -0.023 nan 8.270 nan 0.000 0.397 102 V N 2.254 122.245 119.914 0.128 0.000 2.334 102 V HA 0.552 4.673 4.120 0.002 0.000 0.281 102 V C -0.664 175.514 176.094 0.139 0.000 1.016 102 V CA -0.441 61.914 62.300 0.092 0.000 0.832 102 V CB 1.655 33.500 31.823 0.037 0.000 0.999 102 V HN 0.932 nan 8.190 nan 0.000 0.439 103 T N 6.576 121.159 114.554 0.048 0.000 2.781 103 T HA 0.430 4.781 4.350 0.002 0.000 0.305 103 T C 1.388 175.945 174.700 -0.238 0.000 1.001 103 T CA -0.186 61.791 62.100 -0.205 0.000 0.950 103 T CB 0.854 69.638 68.868 -0.139 0.000 0.955 103 T HN 0.408 nan 8.240 nan 0.000 0.471 104 I N 1.989 122.392 120.570 -0.277 0.000 2.226 104 I HA -0.150 4.021 4.170 0.002 0.000 0.245 104 I C 2.657 178.657 176.117 -0.194 0.000 1.100 104 I CA 1.039 62.230 61.300 -0.181 0.000 1.374 104 I CB -0.247 37.669 38.000 -0.140 0.000 1.057 104 I HN 0.661 nan 8.210 nan 0.000 0.413 105 A N -0.240 122.426 122.820 -0.257 0.000 2.172 105 A HA -0.154 4.167 4.320 0.002 0.000 0.216 105 A C 2.052 179.523 177.584 -0.188 0.000 1.154 105 A CA 1.158 53.062 52.037 -0.222 0.000 0.701 105 A CB -0.357 18.502 19.000 -0.235 0.000 0.789 105 A HN 0.526 nan 8.150 nan 0.000 0.465 106 Q N -0.754 118.941 119.800 -0.176 0.000 2.247 106 Q HA 0.333 4.674 4.340 0.002 0.000 0.211 106 Q C -0.381 175.565 176.000 -0.090 0.000 0.861 106 Q CA -0.364 55.367 55.803 -0.120 0.000 0.949 106 Q CB 0.332 29.008 28.738 -0.102 0.000 1.115 106 Q HN 0.557 nan 8.270 nan 0.000 0.507 107 L N 1.786 122.952 121.223 -0.095 0.000 2.456 107 L HA -0.029 4.312 4.340 0.002 0.000 0.272 107 L C 1.483 178.314 176.870 -0.065 0.000 1.189 107 L CA -0.253 54.546 54.840 -0.069 0.000 0.846 107 L CB 0.523 42.542 42.059 -0.068 0.000 1.111 107 L HN 0.157 nan 8.230 nan 0.000 0.475 108 E N 1.249 121.421 120.200 -0.046 0.000 2.118 108 E HA -0.191 4.160 4.350 0.002 0.000 0.195 108 E C 1.070 177.643 176.600 -0.045 0.000 0.992 108 E CA 1.280 57.655 56.400 -0.042 0.000 0.804 108 E CB 0.049 29.733 29.700 -0.027 0.000 0.741 108 E HN 0.620 nan 8.360 nan 0.000 0.458 109 D N -0.188 120.187 120.400 -0.042 0.000 2.347 109 D HA -0.034 4.607 4.640 0.002 0.000 0.215 109 D C 1.805 178.071 176.300 -0.057 0.000 0.976 109 D CA 0.214 54.189 54.000 -0.041 0.000 0.884 109 D CB 0.385 41.168 40.800 -0.028 0.000 0.915 109 D HN 0.017 nan 8.370 nan 0.000 0.526 110 V N 0.501 120.369 119.914 -0.077 0.000 2.685 110 V HA -0.072 4.049 4.120 0.002 0.000 0.244 110 V C 2.235 178.248 176.094 -0.134 0.000 1.054 110 V CA 0.713 62.950 62.300 -0.106 0.000 1.076 110 V CB -0.062 31.685 31.823 -0.126 0.000 0.725 110 V HN 0.055 nan 8.190 nan 0.000 0.467 111 K N 0.557 120.875 120.400 -0.137 0.000 2.059 111 K HA -0.198 4.123 4.320 0.002 0.000 0.212 111 K C -0.192 176.295 176.600 -0.188 0.000 1.050 111 K CA 2.139 58.316 56.287 -0.183 0.000 0.927 111 K CB -1.382 31.036 32.500 -0.137 0.000 0.714 111 K HN 0.435 nan 8.250 nan 0.000 0.447 112 P HA -0.103 nan 4.420 nan 0.000 0.225 112 P C 0.797 178.056 177.300 -0.067 0.000 1.148 112 P CA 1.058 64.111 63.100 -0.079 0.000 0.779 112 P CB 0.063 31.735 31.700 -0.047 0.000 0.780 113 L N -2.077 119.103 121.223 -0.072 0.000 2.567 113 L HA 0.102 4.443 4.340 0.002 0.000 0.225 113 L C 0.883 177.789 176.870 0.060 0.000 1.119 113 L CA -0.208 54.627 54.840 -0.009 0.000 0.871 113 L CB -0.469 41.583 42.059 -0.012 0.000 1.036 113 L HN -0.061 nan 8.230 nan 0.000 0.459 114 L N 1.350 122.518 121.223 -0.091 0.000 2.455 114 L HA 0.098 4.439 4.340 0.002 0.000 0.272 114 L C 0.005 176.927 176.870 0.087 0.000 1.174 114 L CA 0.518 55.303 54.840 -0.092 0.000 0.869 114 L CB 0.474 42.087 42.059 -0.745 0.000 1.130 114 L HN 0.157 nan 8.230 nan 0.000 0.474 115 M N 3.308 123.043 119.600 0.226 0.000 2.363 115 M HA 0.372 4.853 4.480 0.002 0.000 0.343 115 M C -0.179 176.289 176.300 0.281 0.000 1.165 115 M CA -0.624 54.739 55.300 0.106 0.000 1.046 115 M CB 1.606 34.033 32.600 -0.289 0.000 1.648 115 M HN 0.400 nan 8.290 nan 0.000 0.452 116 K N 0.724 121.239 120.400 0.190 0.000 2.355 116 K HA 0.120 4.441 4.320 0.002 0.000 0.270 116 K C 0.802 177.398 176.600 -0.007 0.000 1.003 116 K CA -0.198 56.107 56.287 0.030 0.000 0.957 116 K CB 0.659 33.127 32.500 -0.054 0.000 0.939 116 K HN 0.679 nan 8.250 nan 0.000 0.482 117 S N 2.331 118.019 115.700 -0.020 0.000 2.365 117 S HA -0.164 4.307 4.470 0.002 0.000 0.225 117 S C 1.001 175.602 174.600 0.001 0.000 1.039 117 S CA 0.883 59.086 58.200 0.005 0.000 1.033 117 S CB -0.495 62.713 63.200 0.014 0.000 0.887 117 S HN 0.526 nan 8.310 nan 0.000 0.447 140 F N 1.535 121.503 119.950 0.030 0.000 2.483 140 F HA 0.474 5.002 4.527 0.002 0.000 0.329 140 F C 1.048 176.887 175.800 0.065 0.000 1.064 140 F CA -0.983 57.043 58.000 0.043 0.000 0.986 140 F CB 1.095 40.129 39.000 0.057 0.000 1.218 140 F HN 0.187 nan 8.300 nan 0.000 0.484 141 N N 2.036 120.909 118.700 0.289 0.000 2.497 141 N HA 0.095 4.837 4.740 0.002 0.000 0.271 141 N C -0.011 175.700 175.510 0.335 0.000 1.142 141 N CA 0.134 53.337 53.050 0.255 0.000 0.965 141 N CB 0.814 39.390 38.487 0.148 0.000 1.077 141 N HN 0.551 nan 8.380 nan 0.000 0.462 142 M N 2.629 122.338 119.600 0.183 0.000 2.404 142 M HA 0.046 4.527 4.480 0.002 0.000 0.271 142 M C -0.311 175.887 176.300 -0.171 0.000 1.128 142 M CA -0.102 55.214 55.300 0.026 0.000 0.982 142 M CB -0.775 31.822 32.600 -0.006 0.000 1.445 142 M HN 0.413 nan 8.290 nan 0.000 0.495 143 H N 0.824 119.804 119.070 -0.149 0.000 2.966 143 H HA 0.188 4.745 4.556 0.002 0.000 0.217 143 H C 1.386 176.214 175.328 -0.834 0.000 1.906 143 H CA 0.076 55.650 56.048 -0.791 0.000 1.351 143 H CB -0.428 28.913 29.762 -0.702 0.000 1.722 143 H HN 0.247 nan 8.280 nan 0.000 0.562 144 L N -0.331 120.587 121.223 -0.508 0.000 2.291 144 L HA -0.107 4.234 4.340 0.002 0.000 0.214 144 L C 1.535 178.269 176.870 -0.228 0.000 1.120 144 L CA 0.661 55.207 54.840 -0.491 0.000 0.799 144 L CB -0.322 41.558 42.059 -0.298 0.000 0.925 144 L HN 0.724 nan 8.230 nan 0.000 0.446 145 W N -0.840 120.492 121.300 0.055 0.000 2.825 145 W HA 0.071 4.732 4.660 0.001 0.000 0.243 145 W C 1.403 178.195 176.519 0.455 0.000 1.293 145 W CA -0.018 57.448 57.345 0.203 0.000 1.403 145 W CB -0.724 28.846 29.460 0.184 0.000 1.134 145 W HN -0.054 nan 8.180 nan 0.000 0.666 146 L N 1.315 122.582 121.223 0.073 0.000 2.592 146 L HA 0.154 4.495 4.340 0.002 0.000 0.227 146 L C 1.186 178.283 176.870 0.379 0.000 1.127 146 L CA 0.065 55.089 54.840 0.307 0.000 0.884 146 L CB -0.165 41.973 42.059 0.131 0.000 1.065 146 L HN -0.028 nan 8.230 nan 0.000 0.457 147 S N 0.152 115.977 115.700 0.209 0.000 2.410 147 S HA 0.266 4.737 4.470 0.002 0.000 0.304 147 S C -1.585 173.152 174.600 0.229 0.000 1.095 147 S CA -1.533 56.764 58.200 0.162 0.000 1.089 147 S CB 1.128 64.286 63.200 -0.071 0.000 0.968 147 S HN -0.095 nan 8.310 nan 0.000 0.480 148 P HA -0.117 nan 4.420 nan 0.000 0.216 148 P C 1.332 178.728 177.300 0.161 0.000 1.153 148 P CA 0.969 64.239 63.100 0.283 0.000 0.858 148 P CB 0.190 32.014 31.700 0.206 0.000 0.789 149 E N -0.614 119.629 120.200 0.073 0.000 2.077 149 E HA -0.124 4.227 4.350 0.002 0.000 0.193 149 E C 2.100 178.718 176.600 0.030 0.000 0.989 149 E CA 1.003 57.426 56.400 0.038 0.000 0.800 149 E CB -0.746 28.956 29.700 0.002 0.000 0.746 149 E HN 0.333 nan 8.360 nan 0.000 0.452 150 I N 0.776 121.349 120.570 0.005 0.000 2.315 150 I HA -0.213 3.958 4.170 0.002 0.000 0.248 150 I C 2.427 178.549 176.117 0.007 0.000 1.117 150 I CA 0.828 62.105 61.300 -0.038 0.000 1.404 150 I CB -0.328 37.585 38.000 -0.146 0.000 1.071 150 I HN -0.017 nan 8.210 nan 0.000 0.419 151 A N 1.143 124.007 122.820 0.073 0.000 1.908 151 A HA -0.226 4.095 4.320 0.002 0.000 0.218 151 A C 2.411 180.070 177.584 0.123 0.000 1.181 151 A CA 1.572 53.640 52.037 0.051 0.000 0.627 151 A CB -0.581 18.443 19.000 0.041 0.000 0.818 151 A HN 0.322 nan 8.150 nan 0.000 0.445 152 R N -0.688 119.924 120.500 0.186 0.000 2.081 152 R HA -0.095 4.247 4.340 0.002 0.000 0.235 152 R C 2.500 178.850 176.300 0.084 0.000 1.131 152 R CA 1.215 57.437 56.100 0.203 0.000 0.960 152 R CB -0.511 29.873 30.300 0.140 0.000 0.856 152 R HN 0.528 nan 8.270 nan 0.000 0.436 153 A N 0.556 123.396 122.820 0.034 0.000 1.902 153 A HA -0.147 4.174 4.320 0.002 0.000 0.217 153 A C 2.185 179.756 177.584 -0.022 0.000 1.181 153 A CA 1.912 53.947 52.037 -0.003 0.000 0.623 153 A CB -0.735 18.251 19.000 -0.023 0.000 0.818 153 A HN 0.274 nan 8.150 nan 0.000 0.443 154 T N 0.289 114.819 114.554 -0.040 0.000 2.708 154 T HA 0.001 4.352 4.350 0.002 0.000 0.266 154 T C 2.229 176.866 174.700 -0.104 0.000 1.037 154 T CA 1.565 63.622 62.100 -0.072 0.000 1.146 154 T CB -0.446 68.368 68.868 -0.089 0.000 0.865 154 T HN 0.588 nan 8.240 nan 0.000 0.435 155 A N 0.872 123.600 122.820 -0.152 0.000 1.930 155 A HA -0.013 4.308 4.320 0.002 0.000 0.217 155 A C 2.569 180.103 177.584 -0.084 0.000 1.175 155 A CA 1.128 53.014 52.037 -0.251 0.000 0.627 155 A CB -0.917 17.793 19.000 -0.484 0.000 0.815 155 A HN 0.353 nan 8.150 nan 0.000 0.443 156 V N -0.233 119.666 119.914 -0.026 0.000 2.358 156 V HA -0.216 3.905 4.120 0.002 0.000 0.246 156 V C 3.056 179.178 176.094 0.046 0.000 1.047 156 V CA 1.831 64.137 62.300 0.010 0.000 1.035 156 V CB -1.168 30.657 31.823 0.004 0.000 0.658 156 V HN 0.611 nan 8.190 nan 0.000 0.452 157 A N 0.133 122.960 122.820 0.011 0.000 1.865 157 A HA -0.205 4.116 4.320 0.002 0.000 0.217 157 A C 2.172 179.764 177.584 0.014 0.000 1.191 157 A CA 2.114 54.157 52.037 0.011 0.000 0.623 157 A CB -0.598 18.396 19.000 -0.010 0.000 0.826 157 A HN 0.493 nan 8.150 nan 0.000 0.444 158 I N -1.224 119.342 120.570 -0.007 0.000 2.127 158 I HA -0.331 3.840 4.170 0.002 0.000 0.241 158 I C 2.528 178.649 176.117 0.008 0.000 1.075 158 I CA 2.056 63.346 61.300 -0.017 0.000 1.334 158 I CB -0.651 37.314 38.000 -0.058 0.000 1.040 158 I HN 0.656 nan 8.210 nan 0.000 0.405 159 H N 0.834 119.869 119.070 -0.058 0.000 2.319 159 H HA -0.175 4.382 4.556 0.002 0.000 0.297 159 H C 2.217 177.532 175.328 -0.022 0.000 1.097 159 H CA 2.143 58.169 56.048 -0.038 0.000 1.285 159 H CB -0.556 29.188 29.762 -0.029 0.000 1.368 159 H HN 0.281 nan 8.280 nan 0.000 0.495 160 G N 0.847 109.694 108.800 0.079 0.000 2.459 160 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 160 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 160 G C 1.619 176.484 174.900 -0.058 0.000 1.183 160 G CA 0.941 46.052 45.100 0.019 0.000 0.776 160 G HN 0.326 nan 8.290 nan 0.000 0.552 161 K N 0.136 120.513 120.400 -0.038 0.000 2.057 161 K HA 0.083 4.405 4.320 0.002 0.000 0.207 161 K C 2.570 179.129 176.600 -0.067 0.000 1.049 161 K CA 0.568 56.831 56.287 -0.041 0.000 0.931 161 K CB -0.466 32.021 32.500 -0.021 0.000 0.714 161 K HN 0.339 nan 8.250 nan 0.000 0.440 162 L N 0.730 121.897 121.223 -0.094 0.000 2.093 162 L HA -0.131 4.210 4.340 0.002 0.000 0.208 162 L C 2.401 179.189 176.870 -0.137 0.000 1.085 162 L CA 0.589 55.366 54.840 -0.105 0.000 0.755 162 L CB -0.423 41.576 42.059 -0.101 0.000 0.904 162 L HN -0.108 nan 8.230 nan 0.000 0.435 163 V N -0.389 119.393 119.914 -0.219 0.000 2.490 163 V HA -0.210 3.912 4.120 0.002 0.000 0.250 163 V C 2.341 178.371 176.094 -0.107 0.000 1.061 163 V CA 1.451 63.630 62.300 -0.201 0.000 1.064 163 V CB -0.399 31.244 31.823 -0.300 0.000 0.670 163 V HN 0.425 nan 8.190 nan 0.000 0.461 164 E N -0.253 119.895 120.200 -0.085 0.000 2.371 164 E HA 0.028 4.379 4.350 0.002 0.000 0.194 164 E C 1.995 178.570 176.600 -0.042 0.000 1.012 164 E CA 0.632 57.002 56.400 -0.051 0.000 0.860 164 E CB 0.110 29.788 29.700 -0.038 0.000 0.811 164 E HN 0.530 nan 8.360 nan 0.000 0.502 165 L N -1.041 120.153 121.223 -0.049 0.000 2.354 165 L HA 0.181 4.522 4.340 0.002 0.000 0.212 165 L C 1.201 178.048 176.870 -0.037 0.000 1.091 165 L CA 0.434 55.251 54.840 -0.038 0.000 0.828 165 L CB 0.153 42.190 42.059 -0.037 0.000 0.973 165 L HN -0.049 nan 8.230 nan 0.000 0.461 166 M N -0.599 118.973 119.600 -0.047 0.000 2.952 166 M HA 0.239 4.720 4.480 0.002 0.000 0.259 166 M C -1.920 174.355 176.300 -0.042 0.000 1.306 166 M CA -1.219 54.057 55.300 -0.041 0.000 0.626 166 M CB 1.315 33.890 32.600 -0.041 0.000 1.423 166 M HN -0.247 nan 8.290 nan 0.000 0.459 167 P HA -0.224 nan 4.420 nan 0.000 0.217 167 P C 1.312 178.598 177.300 -0.023 0.000 1.148 167 P CA 1.397 64.478 63.100 -0.031 0.000 0.834 167 P CB 0.203 31.890 31.700 -0.022 0.000 0.783 168 Q N -0.648 119.141 119.800 -0.018 0.000 2.224 168 Q HA -0.071 4.270 4.340 0.002 0.000 0.203 168 Q C 1.307 177.301 176.000 -0.009 0.000 0.970 168 Q CA 1.326 57.123 55.803 -0.011 0.000 0.865 168 Q CB -0.276 28.456 28.738 -0.009 0.000 0.922 168 Q HN 0.129 nan 8.270 nan 0.000 0.445 169 S N -0.175 115.515 115.700 -0.016 0.000 2.605 169 S HA 0.086 4.557 4.470 0.002 0.000 0.217 169 S C 1.135 175.728 174.600 -0.011 0.000 0.958 169 S CA -0.226 57.967 58.200 -0.012 0.000 0.919 169 S CB 0.087 63.276 63.200 -0.017 0.000 0.780 169 S HN 0.347 nan 8.310 nan 0.000 0.507 170 R N 2.333 122.824 120.500 -0.016 0.000 2.112 170 R HA -0.218 4.123 4.340 0.002 0.000 0.242 170 R C 2.247 178.567 176.300 0.033 0.000 1.137 170 R CA 1.873 57.967 56.100 -0.010 0.000 0.944 170 R CB -0.628 29.670 30.300 -0.004 0.000 0.857 170 R HN 0.397 nan 8.270 nan 0.000 0.435 171 A N 0.976 123.815 122.820 0.031 0.000 1.908 171 A HA -0.245 4.076 4.320 0.002 0.000 0.218 171 A C 2.109 179.724 177.584 0.051 0.000 1.181 171 A CA 2.008 54.070 52.037 0.042 0.000 0.627 171 A CB -0.522 18.496 19.000 0.029 0.000 0.818 171 A HN 0.378 nan 8.150 nan 0.000 0.445 172 K N -0.066 120.358 120.400 0.040 0.000 2.057 172 K HA 0.033 4.354 4.320 0.002 0.000 0.206 172 K C 1.773 178.412 176.600 0.064 0.000 1.050 172 K CA 1.374 57.687 56.287 0.043 0.000 0.935 172 K CB -0.545 31.972 32.500 0.028 0.000 0.715 172 K HN 0.458 nan 8.250 nan 0.000 0.439 173 L N 0.587 121.848 121.223 0.063 0.000 2.046 173 L HA -0.201 4.140 4.340 0.002 0.000 0.208 173 L C 1.894 178.924 176.870 0.267 0.000 1.077 173 L CA 1.444 56.348 54.840 0.107 0.000 0.747 173 L CB -0.585 41.456 42.059 -0.030 0.000 0.896 173 L HN 0.226 nan 8.230 nan 0.000 0.432 174 D N 0.325 120.888 120.400 0.271 0.000 2.116 174 D HA -0.210 4.431 4.640 0.002 0.000 0.193 174 D C 2.210 178.572 176.300 0.104 0.000 0.998 174 D CA 1.713 55.853 54.000 0.235 0.000 0.836 174 D CB -0.128 40.767 40.800 0.158 0.000 0.951 174 D HN 0.335 nan 8.370 nan 0.000 0.449 175 A N 0.819 123.693 122.820 0.091 0.000 1.898 175 A HA -0.187 4.134 4.320 0.002 0.000 0.216 175 A C 1.997 179.630 177.584 0.081 0.000 1.181 175 A CA 1.394 53.472 52.037 0.068 0.000 0.620 175 A CB -0.479 18.556 19.000 0.057 0.000 0.819 175 A HN 0.111 nan 8.150 nan 0.000 0.442 176 N N -0.146 118.612 118.700 0.097 0.000 2.104 176 N HA -0.152 4.590 4.740 0.002 0.000 0.190 176 N C 1.559 177.150 175.510 0.135 0.000 1.024 176 N CA 1.489 54.605 53.050 0.110 0.000 0.853 176 N CB -0.580 37.965 38.487 0.097 0.000 1.008 176 N HN 0.418 nan 8.380 nan 0.000 0.424 177 L N 1.664 122.953 121.223 0.110 0.000 2.017 177 L HA -0.097 4.244 4.340 0.002 0.000 0.208 177 L C 2.149 179.083 176.870 0.107 0.000 1.073 177 L CA 1.768 56.652 54.840 0.074 0.000 0.745 177 L CB -0.536 41.437 42.059 -0.144 0.000 0.894 177 L HN 0.065 nan 8.230 nan 0.000 0.432 178 K N -0.726 119.709 120.400 0.058 0.000 2.032 178 K HA -0.213 4.108 4.320 0.002 0.000 0.209 178 K C 1.779 178.425 176.600 0.076 0.000 1.048 178 K CA 1.909 58.227 56.287 0.052 0.000 0.927 178 K CB -0.179 32.341 32.500 0.033 0.000 0.712 178 K HN 0.386 nan 8.250 nan 0.000 0.441 179 D N 0.085 120.542 120.400 0.096 0.000 2.097 179 D HA -0.188 4.453 4.640 0.002 0.000 0.195 179 D C 1.666 178.041 176.300 0.126 0.000 0.989 179 D CA 1.027 55.085 54.000 0.097 0.000 0.827 179 D CB -0.402 40.461 40.800 0.104 0.000 0.966 179 D HN 0.224 nan 8.370 nan 0.000 0.456 180 F N 1.762 121.740 119.950 0.047 0.000 2.095 180 F HA -0.204 4.324 4.527 0.002 0.000 0.298 180 F C 2.236 178.078 175.800 0.070 0.000 1.104 180 F CA 1.630 59.670 58.000 0.067 0.000 1.232 180 F CB 0.028 39.062 39.000 0.057 0.000 0.987 180 F HN -0.093 nan 8.300 nan 0.000 0.475 181 E N 0.178 120.406 120.200 0.048 0.000 2.110 181 E HA -0.201 4.150 4.350 0.002 0.000 0.193 181 E C 2.320 178.867 176.600 -0.088 0.000 0.988 181 E CA 0.954 57.321 56.400 -0.054 0.000 0.804 181 E CB -0.365 29.368 29.700 0.055 0.000 0.745 181 E HN 0.549 nan 8.360 nan 0.000 0.458 182 A N 1.089 123.886 122.820 -0.039 0.000 1.873 182 A HA -0.258 4.063 4.320 0.002 0.000 0.215 182 A C 2.160 179.712 177.584 -0.053 0.000 1.186 182 A CA 1.725 53.744 52.037 -0.031 0.000 0.616 182 A CB -0.520 18.479 19.000 -0.002 0.000 0.823 182 A HN 0.167 nan 8.150 nan 0.000 0.442 183 Q N -0.657 119.104 119.800 -0.066 0.000 2.124 183 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 183 Q C 1.785 177.721 176.000 -0.106 0.000 0.977 183 Q CA 1.740 57.505 55.803 -0.064 0.000 0.850 183 Q CB -0.471 28.251 28.738 -0.027 0.000 0.901 183 Q HN 0.472 nan 8.270 nan 0.000 0.429 184 L N 0.111 121.201 121.223 -0.221 0.000 2.093 184 L HA 0.060 4.401 4.340 0.002 0.000 0.208 184 L C 2.119 178.945 176.870 -0.074 0.000 1.085 184 L CA 2.082 56.807 54.840 -0.192 0.000 0.755 184 L CB -1.138 40.681 42.059 -0.399 0.000 0.904 184 L HN 0.279 nan 8.230 nan 0.000 0.435 185 A N -1.511 121.267 122.820 -0.071 0.000 1.902 185 A HA -0.196 4.125 4.320 0.002 0.000 0.217 185 A C 2.405 179.980 177.584 -0.015 0.000 1.181 185 A CA 2.025 54.046 52.037 -0.027 0.000 0.623 185 A CB -0.949 18.036 19.000 -0.026 0.000 0.818 185 A HN 0.511 nan 8.150 nan 0.000 0.443 186 S N -0.548 115.136 115.700 -0.026 0.000 2.368 186 S HA -0.126 4.345 4.470 0.002 0.000 0.225 186 S C 2.069 176.654 174.600 -0.025 0.000 1.030 186 S CA 1.798 59.984 58.200 -0.022 0.000 0.999 186 S CB -0.522 62.664 63.200 -0.024 0.000 0.844 186 S HN 0.709 nan 8.310 nan 0.000 0.459 187 T N 2.172 116.709 114.554 -0.029 0.000 2.746 187 T HA -0.088 4.263 4.350 0.002 0.000 0.267 187 T C 1.702 176.385 174.700 -0.029 0.000 1.039 187 T CA 1.199 63.276 62.100 -0.038 0.000 1.142 187 T CB -0.315 68.530 68.868 -0.037 0.000 0.866 187 T HN 0.490 nan 8.240 nan 0.000 0.444 188 E N 0.480 120.704 120.200 0.041 0.000 2.110 188 E HA -0.116 4.236 4.350 0.002 0.000 0.193 188 E C 2.418 179.078 176.600 0.102 0.000 0.988 188 E CA 1.391 57.882 56.400 0.152 0.000 0.804 188 E CB -0.198 29.604 29.700 0.169 0.000 0.745 188 E HN 0.403 nan 8.360 nan 0.000 0.458 189 T N 1.528 116.101 114.554 0.033 0.000 2.708 189 T HA -0.200 4.151 4.350 0.002 0.000 0.266 189 T C 1.972 176.655 174.700 -0.029 0.000 1.037 189 T CA 1.628 63.735 62.100 0.011 0.000 1.146 189 T CB -0.192 68.675 68.868 -0.002 0.000 0.865 189 T HN 0.355 nan 8.240 nan 0.000 0.435 190 Q N 0.739 120.504 119.800 -0.057 0.000 2.083 190 Q HA -0.006 4.335 4.340 0.002 0.000 0.198 190 Q C 2.370 178.282 176.000 -0.147 0.000 0.969 190 Q CA 1.111 56.865 55.803 -0.082 0.000 0.838 190 Q CB -0.884 27.811 28.738 -0.070 0.000 0.900 190 Q HN 0.324 nan 8.270 nan 0.000 0.436 191 V N 2.094 121.861 119.914 -0.244 0.000 2.332 191 V HA -0.225 3.896 4.120 0.002 0.000 0.248 191 V C 2.486 178.273 176.094 -0.512 0.000 1.055 191 V CA 2.072 64.081 62.300 -0.484 0.000 1.038 191 V CB -1.304 30.002 31.823 -0.861 0.000 0.651 191 V HN 0.639 nan 8.190 nan 0.000 0.450 192 G N 0.109 108.735 108.800 -0.290 0.000 2.440 192 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 192 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 192 G C 1.433 176.303 174.900 -0.050 0.000 1.154 192 G CA 0.970 46.062 45.100 -0.012 0.000 0.767 192 G HN 0.522 nan 8.290 nan 0.000 0.552 193 N N 0.310 118.972 118.700 -0.064 0.000 2.244 193 N HA -0.053 4.688 4.740 0.002 0.000 0.183 193 N C 2.024 177.498 175.510 -0.061 0.000 1.016 193 N CA 1.063 54.083 53.050 -0.049 0.000 0.866 193 N CB -0.201 38.262 38.487 -0.041 0.000 0.980 193 N HN 0.614 nan 8.380 nan 0.000 0.430 194 E N 0.537 120.680 120.200 -0.095 0.000 2.072 194 E HA -0.018 4.333 4.350 0.002 0.000 0.190 194 E C 1.608 178.162 176.600 -0.078 0.000 0.982 194 E CA 0.607 56.956 56.400 -0.085 0.000 0.803 194 E CB 0.119 29.756 29.700 -0.104 0.000 0.755 194 E HN 0.261 nan 8.360 nan 0.000 0.453 195 L N -0.050 121.105 121.223 -0.114 0.000 2.416 195 L HA 0.169 4.510 4.340 0.002 0.000 0.216 195 L C 2.515 179.355 176.870 -0.050 0.000 1.098 195 L CA 0.381 55.164 54.840 -0.096 0.000 0.840 195 L CB -0.215 41.745 42.059 -0.164 0.000 0.981 195 L HN 0.155 nan 8.230 nan 0.000 0.462 196 A N 1.725 124.523 122.820 -0.037 0.000 1.892 196 A HA -0.157 4.164 4.320 0.002 0.000 0.218 196 A C 0.010 177.585 177.584 -0.014 0.000 1.188 196 A CA 1.903 53.929 52.037 -0.018 0.000 0.631 196 A CB -1.859 17.133 19.000 -0.013 0.000 0.822 196 A HN 0.324 nan 8.150 nan 0.000 0.447 197 P HA -0.016 nan 4.420 nan 0.000 0.234 197 P C 0.830 178.131 177.300 0.003 0.000 1.167 197 P CA 0.662 63.758 63.100 -0.006 0.000 0.763 197 P CB -0.114 31.582 31.700 -0.006 0.000 0.835 198 L N -1.043 120.181 121.223 0.003 0.000 2.592 198 L HA 0.173 4.514 4.340 0.002 0.000 0.227 198 L C 1.366 178.253 176.870 0.028 0.000 1.127 198 L CA -0.250 54.603 54.840 0.022 0.000 0.884 198 L CB -0.464 41.609 42.059 0.024 0.000 1.065 198 L HN -0.084 nan 8.230 nan 0.000 0.457 199 K N 1.340 121.745 120.400 0.008 0.000 2.491 199 K HA 0.124 4.445 4.320 0.002 0.000 0.279 199 K C 1.122 177.725 176.600 0.005 0.000 1.026 199 K CA 1.066 57.354 56.287 0.001 0.000 1.070 199 K CB 0.258 32.751 32.500 -0.012 0.000 0.887 199 K HN 0.235 nan 8.250 nan 0.000 0.481 200 G N 3.454 112.254 108.800 -0.000 0.000 2.194 200 G HA2 -0.256 3.705 3.960 0.002 0.000 0.236 200 G HA3 -0.256 3.705 3.960 0.002 0.000 0.236 200 G C -0.378 174.528 174.900 0.011 0.000 0.987 200 G CA 0.050 45.146 45.100 -0.006 0.000 0.635 200 G HN 0.603 nan 8.290 nan 0.000 0.520 201 K N 1.584 122.013 120.400 0.047 0.000 2.231 201 K HA 0.505 4.826 4.320 0.002 0.000 0.275 201 K C 0.952 177.632 176.600 0.134 0.000 1.105 201 K CA 0.238 56.576 56.287 0.086 0.000 0.931 201 K CB 1.014 33.580 32.500 0.110 0.000 1.296 201 K HN 0.322 nan 8.250 nan 0.000 0.446 202 G N 2.407 111.231 108.800 0.040 0.000 2.467 202 G HA2 0.317 4.279 3.960 0.002 0.000 0.257 202 G HA3 0.317 4.279 3.960 0.002 0.000 0.257 202 G C -0.832 174.081 174.900 0.022 0.000 1.227 202 G CA -0.154 44.892 45.100 -0.089 0.000 0.835 202 G HN 0.607 nan 8.290 nan 0.000 0.556 203 Y N -0.831 119.383 120.300 -0.144 0.000 2.609 203 Y HA 0.745 5.296 4.550 0.002 0.000 0.336 203 Y C -1.508 174.229 175.900 -0.272 0.000 1.129 203 Y CA -2.184 55.885 58.100 -0.051 0.000 1.040 203 Y CB 1.135 39.725 38.460 0.217 0.000 1.310 203 Y HN 0.389 nan 8.280 nan 0.000 0.460 204 F N 1.348 121.355 119.950 0.094 0.000 2.541 204 F HA 0.798 5.327 4.527 0.002 0.000 0.331 204 F C 0.163 175.959 175.800 -0.006 0.000 1.057 204 F CA -0.901 56.998 58.000 -0.168 0.000 0.975 204 F CB 2.241 40.918 39.000 -0.539 0.000 1.246 204 F HN 0.593 nan 8.300 nan 0.000 0.484 205 V N -1.763 118.174 119.914 0.039 0.000 3.158 205 V HA 0.525 4.646 4.120 0.002 0.000 0.311 205 V C -0.848 175.102 176.094 -0.241 0.000 1.181 205 V CA -0.779 61.545 62.300 0.041 0.000 1.054 205 V CB 2.029 33.999 31.823 0.245 0.000 1.085 205 V HN 0.665 nan 8.190 nan 0.000 0.446 206 F N -0.191 119.863 119.950 0.174 0.000 2.653 206 F HA 0.493 5.021 4.527 0.002 0.000 0.304 206 F C 0.732 176.372 175.800 -0.267 0.000 1.092 206 F CA 0.191 58.127 58.000 -0.106 0.000 1.279 206 F CB -0.049 38.739 39.000 -0.352 0.000 1.044 206 F HN 0.790 nan 8.300 nan 0.000 0.564 207 H N -0.279 118.823 119.070 0.052 0.000 3.083 207 H HA 0.127 4.684 4.556 0.002 0.000 0.339 207 H C -1.184 174.111 175.328 -0.055 0.000 1.020 207 H CA -0.658 55.416 56.048 0.044 0.000 1.360 207 H CB 1.184 31.124 29.762 0.296 0.000 1.811 207 H HN -0.143 nan 8.280 nan 0.000 0.493 208 D N 4.104 124.398 120.400 -0.177 0.000 2.801 208 D HA 0.176 4.817 4.640 0.002 0.000 0.232 208 D C 0.678 176.595 176.300 -0.637 0.000 1.128 208 D CA 0.485 54.242 54.000 -0.405 0.000 1.003 208 D CB -0.100 40.319 40.800 -0.635 0.000 1.110 208 D HN 0.603 nan 8.370 nan 0.000 0.477 209 A N 1.246 123.451 122.820 -1.026 0.000 2.288 209 A HA 0.073 4.394 4.320 0.002 0.000 0.216 209 A C 0.640 177.608 177.584 -1.027 0.000 1.199 209 A CA 0.043 51.079 52.037 -1.668 0.000 0.891 209 A CB -0.054 17.730 19.000 -2.027 0.000 0.923 209 A HN 0.421 nan 8.150 nan 0.000 0.500 210 Y N -1.178 118.981 120.300 -0.235 0.000 2.481 210 Y HA 0.256 4.807 4.550 0.001 0.000 0.247 210 Y C 2.300 178.238 175.900 0.063 0.000 1.151 210 Y CA -0.316 57.769 58.100 -0.026 0.000 1.238 210 Y CB -0.324 38.183 38.460 0.079 0.000 1.179 210 Y HN 0.250 nan 8.280 nan 0.000 0.524 211 G N 0.229 109.064 108.800 0.059 0.000 2.505 211 G HA2 -0.334 3.627 3.960 0.002 0.000 0.220 211 G HA3 -0.334 3.627 3.960 0.002 0.000 0.220 211 G C 1.227 176.086 174.900 -0.069 0.000 1.145 211 G CA 1.385 46.455 45.100 -0.050 0.000 0.761 211 G HN 0.418 nan 8.290 nan 0.000 0.571 212 Y N -0.912 119.419 120.300 0.052 0.000 2.200 212 Y HA 0.045 4.596 4.550 0.002 0.000 0.290 212 Y C 2.391 178.333 175.900 0.069 0.000 1.137 212 Y CA 1.132 59.253 58.100 0.035 0.000 1.163 212 Y CB -0.486 37.986 38.460 0.020 0.000 0.988 212 Y HN 0.216 nan 8.280 nan 0.000 0.518 213 F N 1.143 121.197 119.950 0.174 0.000 2.113 213 F HA -0.174 4.354 4.527 0.001 0.000 0.297 213 F C 2.028 177.893 175.800 0.109 0.000 1.103 213 F CA 1.714 59.821 58.000 0.179 0.000 1.248 213 F CB -0.230 38.916 39.000 0.243 0.000 0.999 213 F HN 0.025 nan 8.300 nan 0.000 0.475 214 E N -0.141 120.216 120.200 0.262 0.000 2.106 214 E HA -0.246 4.105 4.350 0.002 0.000 0.192 214 E C 1.986 178.554 176.600 -0.054 0.000 0.984 214 E CA 1.237 57.687 56.400 0.083 0.000 0.806 214 E CB -0.156 29.616 29.700 0.119 0.000 0.750 214 E HN 0.162 nan 8.360 nan 0.000 0.458 215 K N 1.495 121.850 120.400 -0.076 0.000 2.025 215 K HA -0.220 4.101 4.320 0.002 0.000 0.207 215 K C 2.122 178.596 176.600 -0.211 0.000 1.049 215 K CA 1.654 57.864 56.287 -0.127 0.000 0.933 215 K CB -0.148 32.280 32.500 -0.121 0.000 0.714 215 K HN 0.033 nan 8.250 nan 0.000 0.438 216 Q N -1.100 118.495 119.800 -0.340 0.000 2.096 216 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 216 Q C 0.908 176.479 176.000 -0.716 0.000 0.982 216 Q CA 1.870 57.300 55.803 -0.622 0.000 0.850 216 Q CB -0.086 28.061 28.738 -0.985 0.000 0.901 216 Q HN 0.353 nan 8.270 nan 0.000 0.422 217 F N -0.921 118.850 119.950 -0.299 0.000 2.693 217 F HA 0.381 4.909 4.527 0.001 0.000 0.303 217 F C 1.340 177.011 175.800 -0.215 0.000 1.097 217 F CA 0.356 58.170 58.000 -0.309 0.000 1.330 217 F CB 0.680 39.375 39.000 -0.508 0.000 1.067 217 F HN 0.243 nan 8.300 nan 0.000 0.565 218 G N 0.977 109.736 108.800 -0.069 0.000 2.153 218 G HA2 -0.301 3.660 3.960 0.002 0.000 0.252 218 G HA3 -0.301 3.660 3.960 0.002 0.000 0.252 218 G C 0.345 175.219 174.900 -0.043 0.000 0.994 218 G CA -0.079 44.987 45.100 -0.057 0.000 0.698 218 G HN 0.298 nan 8.290 nan 0.000 0.521 219 L N -0.038 121.157 121.223 -0.046 0.000 2.473 219 L HA 0.477 4.818 4.340 0.002 0.000 0.268 219 L C 1.327 178.187 176.870 -0.016 0.000 1.215 219 L CA 0.876 55.709 54.840 -0.011 0.000 0.823 219 L CB 0.896 42.926 42.059 -0.048 0.000 1.099 219 L HN 0.251 nan 8.230 nan 0.000 0.483 220 T N 2.564 117.116 114.554 -0.005 0.000 3.332 220 T HA 0.353 4.705 4.350 0.002 0.000 0.385 220 T C -2.369 172.055 174.700 -0.460 0.000 1.695 220 T CA -1.960 60.045 62.100 -0.157 0.000 1.397 220 T CB 0.335 69.134 68.868 -0.116 0.000 1.100 220 T HN 0.259 nan 8.240 nan 0.000 0.669 221 P HA 0.140 nan 4.420 nan 0.000 0.268 221 P C 0.594 177.462 177.300 -0.721 0.000 1.205 221 P CA -0.224 62.291 63.100 -0.975 0.000 0.771 221 P CB 1.102 32.544 31.700 -0.430 0.000 0.858 222 L N 0.917 121.576 121.223 -0.941 0.000 2.590 222 L HA 0.358 4.699 4.340 0.002 0.000 0.227 222 L C 1.329 177.731 176.870 -0.779 0.000 1.099 222 L CA 0.531 54.824 54.840 -0.911 0.000 0.872 222 L CB -0.145 41.107 42.059 -1.345 0.000 1.088 222 L HN 0.686 nan 8.230 nan 0.000 0.479 223 G N -0.432 107.982 108.800 -0.644 0.000 2.340 223 G HA2 0.053 4.014 3.960 0.002 0.000 0.282 223 G HA3 0.053 4.014 3.960 0.002 0.000 0.282 223 G C -1.597 173.231 174.900 -0.119 0.000 1.312 223 G CA -0.649 44.299 45.100 -0.254 0.000 0.942 223 G HN 0.205 nan 8.290 nan 0.000 0.495 224 H N -1.249 117.719 119.070 -0.170 0.000 2.768 224 H HA 0.764 5.321 4.556 0.002 0.000 0.371 224 H C -1.707 173.433 175.328 -0.313 0.000 1.151 224 H CA -1.094 54.803 56.048 -0.252 0.000 1.165 224 H CB 1.687 31.404 29.762 -0.075 0.000 1.722 224 H HN 0.362 nan 8.280 nan 0.000 0.543 225 F N 0.680 120.625 119.950 -0.008 0.000 2.421 225 F HA 0.319 4.847 4.527 0.002 0.000 0.337 225 F C 0.699 176.588 175.800 0.148 0.000 1.105 225 F CA -0.637 57.357 58.000 -0.011 0.000 1.049 225 F CB 1.949 40.918 39.000 -0.052 0.000 1.139 225 F HN 0.419 nan 8.300 nan 0.000 0.479 226 T N 3.838 118.584 114.554 0.320 0.000 2.733 226 T HA 0.578 4.929 4.350 0.002 0.000 0.294 226 T C -0.244 174.588 174.700 0.219 0.000 0.956 226 T CA -0.521 61.721 62.100 0.236 0.000 0.987 226 T CB 0.559 69.547 68.868 0.199 0.000 0.920 226 T HN 0.530 nan 8.240 nan 0.000 0.470 227 V N 1.344 121.379 119.914 0.202 0.000 3.141 227 V HA 0.638 4.759 4.120 0.002 0.000 0.312 227 V C -0.202 176.036 176.094 0.241 0.000 1.157 227 V CA -1.409 60.999 62.300 0.179 0.000 1.041 227 V CB 2.155 34.050 31.823 0.120 0.000 1.071 227 V HN 0.755 nan 8.190 nan 0.000 0.441 228 N N 2.754 121.558 118.700 0.172 0.000 2.497 228 N HA 0.271 5.012 4.740 0.002 0.000 0.271 228 N C -1.628 173.990 175.510 0.181 0.000 1.142 228 N CA -1.203 51.947 53.050 0.167 0.000 0.965 228 N CB 1.934 40.474 38.487 0.089 0.000 1.077 228 N HN 0.644 nan 8.380 nan 0.000 0.462 229 P HA -0.055 nan 4.420 nan 0.000 0.233 229 P C 0.541 177.810 177.300 -0.052 0.000 1.167 229 P CA 1.101 64.174 63.100 -0.046 0.000 0.770 229 P CB 0.455 31.928 31.700 -0.379 0.000 0.837 230 E N -0.996 119.195 120.200 -0.014 0.000 2.364 230 E HA 0.089 4.440 4.350 0.002 0.000 0.203 230 E C 0.257 176.855 176.600 -0.004 0.000 0.888 230 E CA 0.065 56.454 56.400 -0.019 0.000 0.989 230 E CB 0.524 30.215 29.700 -0.016 0.000 0.985 230 E HN 0.008 nan 8.360 nan 0.000 0.499 231 I N 2.837 123.413 120.570 0.010 0.000 2.377 231 I HA 0.218 4.389 4.170 0.002 0.000 0.293 231 I C 0.131 176.252 176.117 0.007 0.000 0.987 231 I CA -0.532 60.774 61.300 0.009 0.000 1.185 231 I CB 1.312 39.321 38.000 0.015 0.000 1.341 231 I HN 0.092 nan 8.210 nan 0.000 0.455 232 Q N 6.026 125.825 119.800 -0.001 0.000 2.333 232 Q HA 0.076 4.417 4.340 0.002 0.000 0.299 232 Q C -2.077 173.922 176.000 -0.002 0.000 1.067 232 Q CA -1.014 54.785 55.803 -0.007 0.000 0.943 232 Q CB -0.127 28.608 28.738 -0.006 0.000 1.233 232 Q HN 0.346 nan 8.270 nan 0.000 0.401 233 P HA -0.017 nan 4.420 nan 0.000 0.268 233 P C -0.177 177.122 177.300 -0.002 0.000 1.205 233 P CA 0.079 63.177 63.100 -0.003 0.000 0.771 233 P CB 0.524 32.215 31.700 -0.014 0.000 0.858 234 G N 1.144 109.946 108.800 0.003 0.000 2.621 234 G HA2 0.338 4.300 3.960 0.002 0.000 0.271 234 G HA3 0.338 4.300 3.960 0.002 0.000 0.271 234 G C 1.109 176.010 174.900 0.001 0.000 1.236 234 G CA -0.000 45.101 45.100 0.003 0.000 0.958 234 G HN 0.475 nan 8.290 nan 0.000 0.512 235 A N -1.011 121.809 122.820 0.001 0.000 1.902 235 A HA -0.112 4.209 4.320 0.002 0.000 0.217 235 A C 2.222 179.817 177.584 0.018 0.000 1.181 235 A CA 2.096 54.135 52.037 0.002 0.000 0.623 235 A CB -0.645 18.348 19.000 -0.011 0.000 0.818 235 A HN 0.714 nan 8.150 nan 0.000 0.443 236 Q N -0.817 118.992 119.800 0.015 0.000 2.020 236 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 236 Q C 2.376 178.398 176.000 0.038 0.000 0.982 236 Q CA 1.247 57.071 55.803 0.034 0.000 0.838 236 Q CB -0.212 28.538 28.738 0.020 0.000 0.899 236 Q HN 0.506 nan 8.270 nan 0.000 0.423 237 R N 0.215 120.719 120.500 0.006 0.000 2.091 237 R HA -0.143 4.198 4.340 0.002 0.000 0.238 237 R C 2.375 178.630 176.300 -0.075 0.000 1.136 237 R CA 0.863 56.945 56.100 -0.031 0.000 0.959 237 R CB -0.667 29.623 30.300 -0.017 0.000 0.856 237 R HN 0.291 nan 8.270 nan 0.000 0.437 238 L N 0.121 121.320 121.223 -0.040 0.000 2.012 238 L HA -0.210 4.131 4.340 0.002 0.000 0.210 238 L C 2.334 179.176 176.870 -0.047 0.000 1.073 238 L CA 2.006 56.815 54.840 -0.053 0.000 0.748 238 L CB -0.982 41.069 42.059 -0.014 0.000 0.891 238 L HN 0.245 nan 8.230 nan 0.000 0.431 239 H N -0.446 118.572 119.070 -0.088 0.000 2.321 239 H HA -0.143 4.414 4.556 0.002 0.000 0.300 239 H C 2.144 177.407 175.328 -0.107 0.000 1.087 239 H CA 2.217 58.217 56.048 -0.080 0.000 1.319 239 H CB 0.124 29.854 29.762 -0.054 0.000 1.379 239 H HN 0.461 nan 8.280 nan 0.000 0.501 240 E N -0.259 119.848 120.200 -0.155 0.000 2.051 240 E HA -0.138 4.213 4.350 0.002 0.000 0.192 240 E C 2.391 178.795 176.600 -0.326 0.000 0.991 240 E CA 1.417 57.686 56.400 -0.218 0.000 0.799 240 E CB -0.020 29.612 29.700 -0.113 0.000 0.748 240 E HN 0.524 nan 8.360 nan 0.000 0.449 241 I N 0.560 120.872 120.570 -0.430 0.000 2.202 241 I HA -0.239 3.932 4.170 0.002 0.000 0.242 241 I C 2.547 178.341 176.117 -0.539 0.000 1.091 241 I CA 0.993 61.819 61.300 -0.789 0.000 1.368 241 I CB -0.195 37.218 38.000 -0.978 0.000 1.058 241 I HN 0.004 nan 8.210 nan 0.000 0.410 242 R N 0.129 120.426 120.500 -0.339 0.000 2.096 242 R HA -0.131 4.210 4.340 0.002 0.000 0.235 242 R C 2.334 178.518 176.300 -0.194 0.000 1.127 242 R CA 1.928 57.901 56.100 -0.213 0.000 0.968 242 R CB -0.567 29.655 30.300 -0.131 0.000 0.861 242 R HN 0.349 nan 8.270 nan 0.000 0.440 243 T N 1.067 115.459 114.554 -0.270 0.000 2.684 243 T HA -0.199 4.152 4.350 0.002 0.000 0.267 243 T C 1.792 176.413 174.700 -0.132 0.000 1.036 243 T CA 1.360 63.323 62.100 -0.229 0.000 1.148 243 T CB -0.127 68.538 68.868 -0.340 0.000 0.863 243 T HN 0.357 nan 8.240 nan 0.000 0.436 244 Q N 0.278 119.987 119.800 -0.151 0.000 2.050 244 Q HA 0.007 4.348 4.340 0.002 0.000 0.202 244 Q C 2.447 178.458 176.000 0.019 0.000 0.980 244 Q CA 1.140 56.909 55.803 -0.057 0.000 0.840 244 Q CB -0.380 28.303 28.738 -0.091 0.000 0.898 244 Q HN 0.468 nan 8.270 nan 0.000 0.424 245 L N -0.253 120.938 121.223 -0.052 0.000 2.046 245 L HA -0.191 4.150 4.340 0.002 0.000 0.208 245 L C 2.294 179.215 176.870 0.084 0.000 1.077 245 L CA 0.829 55.713 54.840 0.073 0.000 0.747 245 L CB -0.418 41.648 42.059 0.013 0.000 0.896 245 L HN 0.120 nan 8.230 nan 0.000 0.432 246 V N -0.475 119.452 119.914 0.021 0.000 2.346 246 V HA -0.188 3.933 4.120 0.002 0.000 0.244 246 V C 2.283 178.396 176.094 0.032 0.000 1.037 246 V CA 1.507 63.820 62.300 0.021 0.000 1.029 246 V CB -0.302 31.517 31.823 -0.005 0.000 0.663 246 V HN 0.406 nan 8.190 nan 0.000 0.454 247 E N -0.177 120.037 120.200 0.025 0.000 2.150 247 E HA -0.193 4.158 4.350 0.002 0.000 0.193 247 E C 1.987 178.618 176.600 0.051 0.000 0.985 247 E CA 0.885 57.302 56.400 0.028 0.000 0.814 247 E CB -0.034 29.674 29.700 0.013 0.000 0.752 247 E HN 0.644 nan 8.360 nan 0.000 0.466 248 Q N 0.284 120.142 119.800 0.095 0.000 2.320 248 Q HA 0.064 4.405 4.340 0.002 0.000 0.201 248 Q C -0.434 175.619 176.000 0.089 0.000 0.910 248 Q CA -0.025 55.842 55.803 0.107 0.000 0.946 248 Q CB 0.247 29.103 28.738 0.197 0.000 1.062 248 Q HN 0.055 nan 8.270 nan 0.000 0.503 249 K N 0.303 120.753 120.400 0.083 0.000 3.156 249 K HA -0.202 4.119 4.320 0.002 0.000 0.266 249 K C -0.390 176.257 176.600 0.078 0.000 0.966 249 K CA 0.233 56.559 56.287 0.065 0.000 0.719 249 K CB -1.619 30.903 32.500 0.037 0.000 1.333 249 K HN 0.352 nan 8.250 nan 0.000 0.468 250 A N 0.242 123.144 122.820 0.135 0.000 2.498 250 A HA 0.152 4.473 4.320 0.002 0.000 0.239 250 A C 1.436 179.084 177.584 0.108 0.000 1.068 250 A CA 0.555 52.682 52.037 0.151 0.000 0.766 250 A CB 0.373 19.562 19.000 0.315 0.000 1.003 250 A HN 0.349 nan 8.150 nan 0.000 0.497 251 T N 0.588 115.201 114.554 0.098 0.000 2.939 251 T HA 0.081 4.432 4.350 0.002 0.000 0.254 251 T C 0.356 175.075 174.700 0.033 0.000 1.041 251 T CA 1.032 63.173 62.100 0.067 0.000 1.142 251 T CB -0.181 68.734 68.868 0.078 0.000 0.874 251 T HN 0.713 nan 8.240 nan 0.000 0.452 252 c N 0.849 119.473 118.600 0.040 0.000 2.994 252 c HA 0.785 5.356 4.570 0.002 0.000 0.305 252 c C -0.646 173.404 174.090 -0.067 0.000 1.251 252 c CA -1.036 55.209 56.329 -0.140 0.000 1.478 252 c CB 2.006 44.248 42.510 -0.446 0.000 1.922 252 c HN 0.162 nan 8.230 nan 0.000 0.472 253 V N 1.711 121.525 119.914 -0.166 0.000 2.604 253 V HA 0.555 4.676 4.120 0.002 0.000 0.305 253 V C -1.055 174.910 176.094 -0.215 0.000 1.043 253 V CA -0.350 61.934 62.300 -0.026 0.000 0.888 253 V CB 1.627 33.538 31.823 0.146 0.000 0.995 253 V HN 0.718 nan 8.190 nan 0.000 0.429 254 F N 2.933 122.951 119.950 0.112 0.000 2.388 254 F HA 0.740 5.268 4.527 0.002 0.000 0.358 254 F C 0.738 176.713 175.800 0.291 0.000 1.122 254 F CA -0.324 57.727 58.000 0.085 0.000 1.056 254 F CB 1.529 40.455 39.000 -0.124 0.000 1.155 254 F HN 0.617 nan 8.300 nan 0.000 0.461 255 A N 3.603 126.706 122.820 0.471 0.000 2.250 255 A HA 0.792 5.113 4.320 0.002 0.000 0.283 255 A C -0.245 177.580 177.584 0.402 0.000 1.206 255 A CA -0.252 52.073 52.037 0.480 0.000 0.840 255 A CB 0.611 19.792 19.000 0.302 0.000 1.220 255 A HN 0.828 nan 8.150 nan 0.000 0.505 256 E N -2.524 117.901 120.200 0.374 0.000 2.429 256 E HA 0.335 4.686 4.350 0.002 0.000 0.280 256 E C -2.786 173.957 176.600 0.238 0.000 1.068 256 E CA -1.697 54.898 56.400 0.324 0.000 0.837 256 E CB 0.637 30.604 29.700 0.445 0.000 1.357 256 E HN 0.142 nan 8.360 nan 0.000 0.455 257 P HA -0.186 nan 4.420 nan 0.000 0.217 257 P C 1.016 178.339 177.300 0.038 0.000 1.148 257 P CA 1.279 64.439 63.100 0.100 0.000 0.828 257 P CB 0.180 31.935 31.700 0.091 0.000 0.783 258 Q N -2.153 117.671 119.800 0.040 0.000 2.389 258 Q HA 0.090 4.431 4.340 0.002 0.000 0.204 258 Q C 0.178 175.843 176.000 -0.558 0.000 0.944 258 Q CA 0.775 56.445 55.803 -0.222 0.000 0.908 258 Q CB 0.048 28.646 28.738 -0.234 0.000 1.002 258 Q HN 0.378 nan 8.270 nan 0.000 0.493 259 F N 0.448 120.451 119.950 0.089 0.000 2.622 259 F HA 0.414 4.941 4.527 0.002 0.000 0.338 259 F C 0.048 175.839 175.800 -0.015 0.000 1.334 259 F CA -0.477 57.529 58.000 0.011 0.000 1.179 259 F CB 0.996 40.014 39.000 0.030 0.000 1.471 259 F HN -0.264 nan 8.300 nan 0.000 0.576 260 R N 1.617 122.163 120.500 0.077 0.000 2.906 260 R HA 0.094 4.435 4.340 0.002 0.000 0.282 260 R C -2.662 173.655 176.300 0.028 0.000 0.943 260 R CA -0.531 55.601 56.100 0.054 0.000 0.889 260 R CB 0.731 31.092 30.300 0.101 0.000 1.433 260 R HN 0.160 nan 8.270 nan 0.000 0.345 261 P HA -0.122 nan 4.420 nan 0.000 0.213 261 P C 0.120 177.430 177.300 0.016 0.000 1.170 261 P CA 1.313 64.416 63.100 0.005 0.000 0.902 261 P CB 0.223 31.920 31.700 -0.004 0.000 0.789 262 A N -0.340 122.490 122.820 0.016 0.000 2.328 262 A HA 0.372 4.693 4.320 0.002 0.000 0.284 262 A C -0.183 177.399 177.584 -0.005 0.000 1.160 262 A CA -0.074 51.970 52.037 0.011 0.000 0.818 262 A CB 0.423 19.435 19.000 0.021 0.000 1.087 262 A HN 0.035 nan 8.150 nan 0.000 0.504 263 V N 4.295 124.196 119.914 -0.021 0.000 2.468 263 V HA 0.420 4.541 4.120 0.002 0.000 0.256 263 V C -0.517 175.537 176.094 -0.066 0.000 0.998 263 V CA 0.140 62.423 62.300 -0.029 0.000 1.114 263 V CB 0.183 31.995 31.823 -0.019 0.000 1.378 263 V HN 0.867 nan 8.190 nan 0.000 0.573 264 V N 1.522 121.379 119.914 -0.094 0.000 3.264 264 V HA 0.359 4.480 4.120 0.002 0.000 0.294 264 V C 1.055 177.140 176.094 -0.015 0.000 1.429 264 V CA -0.036 62.239 62.300 -0.040 0.000 1.053 264 V CB 2.689 34.502 31.823 -0.015 0.000 1.128 264 V HN 0.634 nan 8.190 nan 0.000 0.452 265 E N 1.202 121.416 120.200 0.023 0.000 2.333 265 E HA -0.164 4.187 4.350 0.002 0.000 0.198 265 E C 1.549 178.178 176.600 0.048 0.000 1.007 265 E CA 1.550 57.983 56.400 0.056 0.000 0.845 265 E CB -0.155 29.572 29.700 0.046 0.000 0.766 265 E HN 0.918 nan 8.360 nan 0.000 0.507 266 S N 0.949 116.664 115.700 0.025 0.000 2.440 266 S HA -0.160 4.311 4.470 0.002 0.000 0.240 266 S C 2.030 176.639 174.600 0.016 0.000 1.014 266 S CA 1.042 59.252 58.200 0.016 0.000 0.980 266 S CB -0.645 62.558 63.200 0.005 0.000 0.775 266 S HN 0.199 nan 8.310 nan 0.000 0.499 267 V N 1.892 121.827 119.914 0.034 0.000 2.380 267 V HA -0.186 3.935 4.120 0.002 0.000 0.251 267 V C 2.913 179.019 176.094 0.020 0.000 1.063 267 V CA 1.930 64.248 62.300 0.030 0.000 1.055 267 V CB -1.212 30.696 31.823 0.142 0.000 0.657 267 V HN 0.749 nan 8.190 nan 0.000 0.455 268 A N -0.779 122.069 122.820 0.047 0.000 2.238 268 A HA 0.077 4.398 4.320 0.002 0.000 0.210 268 A C 1.462 179.058 177.584 0.019 0.000 1.179 268 A CA -0.103 51.955 52.037 0.036 0.000 0.827 268 A CB -0.278 18.751 19.000 0.049 0.000 0.856 268 A HN 0.497 nan 8.150 nan 0.000 0.488 269 R N 0.221 120.730 120.500 0.015 0.000 2.502 269 R HA 0.278 4.619 4.340 0.002 0.000 0.292 269 R C 1.066 177.370 176.300 0.008 0.000 0.998 269 R CA 1.059 57.166 56.100 0.011 0.000 1.056 269 R CB -0.251 30.055 30.300 0.010 0.000 0.939 269 R HN 0.755 nan 8.270 nan 0.000 0.411 270 G N 2.772 111.578 108.800 0.009 0.000 2.153 270 G HA2 -0.310 3.651 3.960 0.002 0.000 0.252 270 G HA3 -0.310 3.651 3.960 0.002 0.000 0.252 270 G C 0.036 174.940 174.900 0.008 0.000 0.994 270 G CA 0.656 45.761 45.100 0.008 0.000 0.698 270 G HN 0.890 nan 8.290 nan 0.000 0.521 271 T N -3.384 111.176 114.554 0.009 0.000 2.910 271 T HA 0.726 5.077 4.350 0.002 0.000 0.287 271 T C 1.293 176.002 174.700 0.015 0.000 1.050 271 T CA 0.676 62.783 62.100 0.011 0.000 1.011 271 T CB 1.612 70.487 68.868 0.012 0.000 1.195 271 T HN 1.053 nan 8.240 nan 0.000 0.540 272 S N -0.549 115.162 115.700 0.018 0.000 2.577 272 S HA 0.264 4.735 4.470 0.002 0.000 0.219 272 S C 0.440 175.051 174.600 0.019 0.000 0.962 272 S CA -0.562 57.648 58.200 0.017 0.000 0.921 272 S CB -0.559 62.651 63.200 0.018 0.000 0.789 272 S HN 0.620 nan 8.310 nan 0.000 0.497 273 V N 3.021 122.950 119.914 0.025 0.000 2.555 273 V HA 0.271 4.392 4.120 0.002 0.000 0.286 273 V C 0.739 176.836 176.094 0.005 0.000 1.044 273 V CA -0.417 61.899 62.300 0.028 0.000 1.026 273 V CB 0.398 32.254 31.823 0.055 0.000 0.981 273 V HN 0.431 nan 8.190 nan 0.000 0.480 274 R N 4.102 124.588 120.500 -0.023 0.000 2.500 274 R HA 0.573 4.914 4.340 0.002 0.000 0.275 274 R C -0.563 175.678 176.300 -0.099 0.000 1.051 274 R CA -0.499 55.570 56.100 -0.052 0.000 1.088 274 R CB 0.959 31.220 30.300 -0.065 0.000 1.063 274 R HN 0.609 nan 8.270 nan 0.000 0.511 275 M N 1.139 120.691 119.600 -0.080 0.000 2.149 275 M HA 0.337 4.818 4.480 0.002 0.000 0.342 275 M C 0.342 176.568 176.300 -0.123 0.000 1.068 275 M CA -0.352 54.900 55.300 -0.080 0.000 0.991 275 M CB 2.169 34.772 32.600 0.005 0.000 1.596 275 M HN 0.707 nan 8.290 nan 0.000 0.439 276 G N 1.266 109.925 108.800 -0.234 0.000 3.013 276 G HA2 0.859 4.820 3.960 0.002 0.000 0.278 276 G HA3 0.859 4.820 3.960 0.002 0.000 0.278 276 G C -1.296 173.694 174.900 0.150 0.000 1.353 276 G CA -0.497 44.531 45.100 -0.120 0.000 1.043 276 G HN 0.520 nan 8.290 nan 0.000 0.523 277 T N 0.317 115.028 114.554 0.262 0.000 2.921 277 T HA 0.582 4.933 4.350 0.002 0.000 0.297 277 T C -0.619 174.142 174.700 0.102 0.000 1.013 277 T CA -0.208 62.020 62.100 0.212 0.000 0.990 277 T CB 1.344 70.289 68.868 0.128 0.000 1.023 277 T HN 0.358 nan 8.240 nan 0.000 0.447 278 L N 2.191 123.432 121.223 0.030 0.000 2.341 278 L HA 0.708 5.049 4.340 0.002 0.000 0.267 278 L C -0.836 176.095 176.870 0.102 0.000 1.009 278 L CA -1.004 53.740 54.840 -0.160 0.000 0.819 278 L CB 2.035 43.753 42.059 -0.568 0.000 1.323 278 L HN 0.524 nan 8.230 nan 0.000 0.425 279 D N 2.488 122.973 120.400 0.141 0.000 2.473 279 D HA 0.290 4.931 4.640 0.002 0.000 0.253 279 D C -1.982 174.562 176.300 0.406 0.000 1.233 279 D CA -1.813 52.351 54.000 0.273 0.000 0.908 279 D CB 2.153 43.088 40.800 0.224 0.000 1.170 279 D HN 0.134 nan 8.370 nan 0.000 0.558 280 P HA 0.026 nan 4.420 nan 0.000 0.237 280 P C 1.025 178.723 177.300 0.664 0.000 1.178 280 P CA 0.333 63.749 63.100 0.527 0.000 0.766 280 P CB 0.600 32.408 31.700 0.180 0.000 0.876 281 L N -1.754 119.691 121.223 0.371 0.000 2.693 281 L HA 0.359 4.700 4.340 0.002 0.000 0.235 281 L C 1.191 178.017 176.870 -0.073 0.000 1.127 281 L CA 0.303 55.159 54.840 0.027 0.000 0.914 281 L CB -0.589 41.450 42.059 -0.034 0.000 1.193 281 L HN -0.003 nan 8.230 nan 0.000 0.502 282 G N 0.913 109.857 108.800 0.241 0.000 2.356 282 G HA2 -0.311 3.650 3.960 0.002 0.000 0.296 282 G HA3 -0.311 3.650 3.960 0.002 0.000 0.296 282 G C 0.786 175.841 174.900 0.257 0.000 1.022 282 G CA 0.669 45.987 45.100 0.362 0.000 0.961 282 G HN 0.301 nan 8.290 nan 0.000 0.510 283 T N 0.623 115.267 114.554 0.150 0.000 2.737 283 T HA -0.215 4.136 4.350 0.002 0.000 0.269 283 T C 2.324 177.088 174.700 0.107 0.000 1.040 283 T CA 1.641 63.792 62.100 0.085 0.000 1.142 283 T CB -0.239 68.662 68.868 0.054 0.000 0.861 283 T HN 0.860 nan 8.240 nan 0.000 0.456 284 N N 1.068 119.840 118.700 0.120 0.000 2.494 284 N HA 0.005 4.746 4.740 0.002 0.000 0.182 284 N C 0.505 176.069 175.510 0.091 0.000 1.076 284 N CA 0.201 53.305 53.050 0.090 0.000 0.908 284 N CB -0.187 38.345 38.487 0.075 0.000 0.967 284 N HN 0.382 nan 8.380 nan 0.000 0.449 285 I N 1.447 122.099 120.570 0.137 0.000 2.428 285 I HA 0.102 4.273 4.170 0.002 0.000 0.289 285 I C 0.453 176.637 176.117 0.111 0.000 1.019 285 I CA -0.513 60.818 61.300 0.050 0.000 1.351 285 I CB 1.025 38.955 38.000 -0.117 0.000 1.412 285 I HN -0.184 nan 8.210 nan 0.000 0.513 286 K N 6.213 126.634 120.400 0.034 0.000 2.144 286 K HA 0.445 4.766 4.320 0.002 0.000 0.270 286 K C -0.487 176.175 176.600 0.103 0.000 1.005 286 K CA -0.724 55.614 56.287 0.085 0.000 0.932 286 K CB 1.141 33.665 32.500 0.041 0.000 1.021 286 K HN 0.451 nan 8.250 nan 0.000 0.462 287 L N 1.387 122.730 121.223 0.200 0.000 2.506 287 L HA 0.092 4.433 4.340 0.002 0.000 0.281 287 L C 0.915 177.851 176.870 0.110 0.000 1.228 287 L CA 0.620 55.595 54.840 0.225 0.000 0.850 287 L CB 0.098 42.255 42.059 0.164 0.000 1.110 287 L HN 0.941 nan 8.230 nan 0.000 0.496 288 G N 1.331 110.200 108.800 0.114 0.000 2.337 288 G HA2 -0.002 3.959 3.960 0.002 0.000 0.298 288 G HA3 -0.002 3.959 3.960 0.002 0.000 0.298 288 G C -0.178 174.778 174.900 0.094 0.000 1.335 288 G CA -0.176 44.971 45.100 0.077 0.000 0.875 288 G HN 0.560 nan 8.290 nan 0.000 0.579 289 K N -1.060 119.391 120.400 0.085 0.000 2.059 289 K HA -0.172 4.149 4.320 0.002 0.000 0.212 289 K C 2.252 178.940 176.600 0.148 0.000 1.050 289 K CA 2.851 59.205 56.287 0.112 0.000 0.927 289 K CB -0.286 32.266 32.500 0.087 0.000 0.714 289 K HN 0.657 nan 8.250 nan 0.000 0.447 290 T N -2.150 112.462 114.554 0.097 0.000 3.105 290 T HA 0.074 4.425 4.350 0.002 0.000 0.253 290 T C 1.543 176.274 174.700 0.051 0.000 1.047 290 T CA 0.346 62.499 62.100 0.087 0.000 0.944 290 T CB 0.340 69.232 68.868 0.040 0.000 1.016 290 T HN 0.252 nan 8.240 nan 0.000 0.544 291 S N 0.440 116.147 115.700 0.012 0.000 2.399 291 S HA -0.159 4.312 4.470 0.002 0.000 0.231 291 S C 1.731 176.195 174.600 -0.227 0.000 1.022 291 S CA 0.434 58.486 58.200 -0.247 0.000 0.983 291 S CB -0.982 61.972 63.200 -0.410 0.000 0.803 291 S HN 0.640 nan 8.310 nan 0.000 0.480 292 Y N 2.016 122.362 120.300 0.076 0.000 2.220 292 Y HA -0.022 4.529 4.550 0.001 0.000 0.291 292 Y C 2.721 178.789 175.900 0.280 0.000 1.129 292 Y CA 1.409 59.713 58.100 0.339 0.000 1.161 292 Y CB -0.435 38.367 38.460 0.571 0.000 0.997 292 Y HN 0.280 nan 8.280 nan 0.000 0.522 293 S N 0.287 116.065 115.700 0.130 0.000 2.370 293 S HA -0.223 4.248 4.470 0.002 0.000 0.226 293 S C 1.705 176.269 174.600 -0.059 0.000 1.033 293 S CA 1.750 59.944 58.200 -0.011 0.000 1.011 293 S CB -0.293 62.916 63.200 0.017 0.000 0.852 293 S HN 0.561 nan 8.310 nan 0.000 0.457 294 E N 0.020 120.190 120.200 -0.049 0.000 2.110 294 E HA -0.153 4.198 4.350 0.002 0.000 0.193 294 E C 1.748 178.324 176.600 -0.039 0.000 0.988 294 E CA 1.120 57.481 56.400 -0.064 0.000 0.804 294 E CB -0.242 29.401 29.700 -0.095 0.000 0.745 294 E HN 0.630 nan 8.360 nan 0.000 0.458 295 F N 1.383 121.201 119.950 -0.220 0.000 2.075 295 F HA -0.217 4.311 4.527 0.001 0.000 0.297 295 F C 1.948 177.690 175.800 -0.096 0.000 1.113 295 F CA 1.216 59.143 58.000 -0.122 0.000 1.218 295 F CB 0.008 39.010 39.000 0.004 0.000 0.984 295 F HN -0.080 nan 8.300 nan 0.000 0.472 296 L N -0.356 120.616 121.223 -0.418 0.000 2.083 296 L HA -0.206 4.136 4.340 0.002 0.000 0.209 296 L C 2.505 179.258 176.870 -0.195 0.000 1.083 296 L CA 1.278 55.894 54.840 -0.374 0.000 0.752 296 L CB -0.850 41.107 42.059 -0.169 0.000 0.899 296 L HN 0.158 nan 8.230 nan 0.000 0.433 297 S N -0.654 114.955 115.700 -0.152 0.000 2.368 297 S HA -0.244 4.227 4.470 0.002 0.000 0.224 297 S C 1.876 176.416 174.600 -0.101 0.000 1.029 297 S CA 1.286 59.421 58.200 -0.108 0.000 0.988 297 S CB -0.171 62.980 63.200 -0.083 0.000 0.838 297 S HN 0.448 nan 8.310 nan 0.000 0.462 298 Q N 0.953 120.688 119.800 -0.107 0.000 2.050 298 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 298 Q C 2.173 178.092 176.000 -0.134 0.000 0.980 298 Q CA 1.111 56.865 55.803 -0.081 0.000 0.840 298 Q CB -0.276 28.451 28.738 -0.018 0.000 0.898 298 Q HN 0.437 nan 8.270 nan 0.000 0.424 299 L N 0.325 121.391 121.223 -0.262 0.000 2.013 299 L HA -0.240 4.101 4.340 0.002 0.000 0.212 299 L C 2.556 179.321 176.870 -0.175 0.000 1.073 299 L CA 1.470 56.087 54.840 -0.372 0.000 0.753 299 L CB -0.700 40.903 42.059 -0.759 0.000 0.890 299 L HN 0.442 nan 8.230 nan 0.000 0.432 300 A N -0.128 122.673 122.820 -0.032 0.000 1.908 300 A HA -0.243 4.079 4.320 0.002 0.000 0.218 300 A C 1.911 179.517 177.584 0.038 0.000 1.181 300 A CA 2.024 54.123 52.037 0.104 0.000 0.627 300 A CB -0.592 18.409 19.000 0.002 0.000 0.818 300 A HN 0.504 nan 8.150 nan 0.000 0.445 301 N N -0.198 118.489 118.700 -0.022 0.000 2.188 301 N HA -0.137 4.604 4.740 0.002 0.000 0.184 301 N C 1.883 177.387 175.510 -0.010 0.000 1.018 301 N CA 1.447 54.488 53.050 -0.015 0.000 0.858 301 N CB -0.439 38.032 38.487 -0.026 0.000 0.989 301 N HN 0.681 nan 8.380 nan 0.000 0.426 302 Q N -0.505 119.257 119.800 -0.063 0.000 2.084 302 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 302 Q C 1.665 177.614 176.000 -0.085 0.000 0.978 302 Q CA 1.236 56.979 55.803 -0.101 0.000 0.844 302 Q CB -0.213 28.391 28.738 -0.223 0.000 0.898 302 Q HN 0.485 nan 8.270 nan 0.000 0.426 303 Y N 0.240 120.415 120.300 -0.209 0.000 2.114 303 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 303 Y C 2.509 178.409 175.900 -0.000 0.000 1.143 303 Y CA 1.072 59.035 58.100 -0.228 0.000 1.135 303 Y CB -0.297 37.977 38.460 -0.309 0.000 0.980 303 Y HN 0.161 nan 8.280 nan 0.000 0.499 304 A N -0.234 122.675 122.820 0.149 0.000 1.933 304 A HA -0.239 4.083 4.320 0.002 0.000 0.218 304 A C 2.388 180.019 177.584 0.077 0.000 1.175 304 A CA 2.035 54.125 52.037 0.088 0.000 0.628 304 A CB -1.171 17.852 19.000 0.039 0.000 0.814 304 A HN 0.534 nan 8.150 nan 0.000 0.444 305 S N -1.313 114.431 115.700 0.072 0.000 2.382 305 S HA -0.213 4.258 4.470 0.002 0.000 0.228 305 S C 2.010 176.643 174.600 0.054 0.000 1.027 305 S CA 1.396 59.628 58.200 0.053 0.000 0.991 305 S CB -1.243 61.981 63.200 0.042 0.000 0.823 305 S HN 0.672 nan 8.310 nan 0.000 0.469 306 c N 0.544 119.198 118.600 0.090 0.000 2.519 306 c HA 0.399 4.970 4.570 0.002 0.000 0.281 306 c C 2.551 176.657 174.090 0.028 0.000 1.331 306 c CA 0.102 56.440 56.329 0.015 0.000 1.725 306 c CB -1.467 40.964 42.510 -0.131 0.000 2.079 306 c HN 0.672 nan 8.230 nan 0.000 0.496 307 L N 1.586 122.871 121.223 0.104 0.000 2.179 307 L HA -0.044 4.297 4.340 0.002 0.000 0.208 307 L C 2.763 179.671 176.870 0.064 0.000 1.096 307 L CA 1.549 56.449 54.840 0.100 0.000 0.779 307 L CB -0.576 41.576 42.059 0.156 0.000 0.922 307 L HN 0.485 nan 8.230 nan 0.000 0.443 308 K N 0.771 121.203 120.400 0.053 0.000 2.057 308 K HA -0.035 4.286 4.320 0.002 0.000 0.206 308 K C 1.148 177.763 176.600 0.025 0.000 1.050 308 K CA 0.989 57.296 56.287 0.034 0.000 0.935 308 K CB -0.725 31.790 32.500 0.026 0.000 0.715 308 K HN 0.154 nan 8.250 nan 0.000 0.439 309 G N 2.106 110.919 108.800 0.021 0.000 2.343 309 G HA2 -0.010 3.951 3.960 0.002 0.000 0.254 309 G HA3 -0.010 3.951 3.960 0.002 0.000 0.254 309 G C -0.847 174.062 174.900 0.015 0.000 1.277 309 G CA -0.325 44.784 45.100 0.015 0.000 0.909 309 G HN 0.360 nan 8.290 nan 0.000 0.502 310 D N 0.000 120.408 120.400 0.013 0.000 6.856 310 D HA 0.000 4.641 4.640 0.002 0.000 0.175 310 D CA 0.000 54.008 54.000 0.013 0.000 0.868 310 D CB 0.000 40.807 40.800 0.011 0.000 0.688 310 D HN 0.000 nan 8.370 nan 0.000 0.683