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 1w2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRXXXX ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 L N 5.711 126.906 121.223 -0.046 0.000 2.287 2 L HA 0.722 5.062 4.340 0.000 0.000 0.287 2 L C -1.222 175.623 176.870 -0.042 0.000 1.022 2 L CA -0.000 54.796 54.840 -0.074 0.000 0.814 2 L CB 0.925 42.928 42.059 -0.094 0.000 1.217 2 L HN 0.606 nan 8.230 nan 0.000 0.420 3 I N 5.130 125.668 120.570 -0.052 0.000 2.418 3 I HA 0.594 4.764 4.170 0.000 0.000 0.287 3 I C -0.286 175.803 176.117 -0.048 0.000 1.008 3 I CA -0.702 60.602 61.300 0.007 0.000 1.104 3 I CB 1.900 39.932 38.000 0.054 0.000 1.264 3 I HN 0.736 nan 8.210 nan 0.000 0.438 4 A N 7.774 130.563 122.820 -0.051 0.000 2.288 4 A HA 0.722 5.043 4.320 0.000 0.000 0.320 4 A C -0.546 177.023 177.584 -0.025 0.000 1.217 4 A CA -0.497 51.514 52.037 -0.043 0.000 0.840 4 A CB 0.612 19.610 19.000 -0.002 0.000 1.179 4 A HN 0.521 nan 8.150 nan 0.000 0.504 5 I N 2.781 123.358 120.570 0.012 0.000 2.331 5 I HA 0.367 4.537 4.170 0.000 0.000 0.292 5 I C 0.115 176.248 176.117 0.027 0.000 0.998 5 I CA -0.086 61.218 61.300 0.007 0.000 1.267 5 I CB 0.847 38.857 38.000 0.016 0.000 1.386 5 I HN 0.613 nan 8.210 nan 0.000 0.476 6 E N 3.727 123.915 120.200 -0.021 0.000 2.320 6 E HA 0.868 5.218 4.350 0.000 0.000 0.264 6 E C -0.104 176.349 176.600 -0.246 0.000 0.923 6 E CA -0.751 55.610 56.400 -0.065 0.000 0.796 6 E CB 2.940 32.605 29.700 -0.058 0.000 1.262 6 E HN 0.804 nan 8.360 nan 0.000 0.428 7 G N -0.625 107.966 108.800 -0.348 0.000 2.339 7 G HA2 0.271 4.231 3.960 0.000 0.000 0.302 7 G HA3 0.271 4.231 3.960 0.000 0.000 0.302 7 G C -0.528 174.496 174.900 0.207 0.000 1.425 7 G CA -0.340 44.626 45.100 -0.223 0.000 0.899 7 G HN 0.408 nan 8.290 nan 0.000 0.619 8 V N -1.389 118.654 119.914 0.215 0.000 3.264 8 V HA 0.531 4.651 4.120 0.000 0.000 0.304 8 V C 0.247 176.487 176.094 0.244 0.000 1.086 8 V CA -0.738 61.732 62.300 0.283 0.000 1.090 8 V CB 0.870 32.785 31.823 0.153 0.000 1.112 8 V HN 0.638 nan 8.190 nan 0.000 0.472 9 D N 1.412 121.978 120.400 0.276 0.000 2.458 9 D HA 0.363 5.003 4.640 0.000 0.000 0.243 9 D C 1.200 177.577 176.300 0.128 0.000 1.146 9 D CA 1.784 55.899 54.000 0.192 0.000 0.877 9 D CB 0.995 41.910 40.800 0.191 0.000 1.176 9 D HN 1.399 nan 8.370 nan 0.000 0.461 10 G N 1.902 110.762 108.800 0.101 0.000 2.157 10 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 10 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 10 G C 1.037 175.973 174.900 0.060 0.000 0.979 10 G CA 0.441 45.584 45.100 0.073 0.000 0.650 10 G HN 0.673 nan 8.290 nan 0.000 0.529 11 A N 0.076 122.935 122.820 0.066 0.000 2.168 11 A HA 0.520 4.840 4.320 0.000 0.000 0.215 11 A C 2.495 180.098 177.584 0.031 0.000 1.152 11 A CA 1.910 53.973 52.037 0.044 0.000 0.716 11 A CB -0.483 18.543 19.000 0.042 0.000 0.794 11 A HN 2.504 nan 8.150 nan 0.000 0.465 12 G N -0.381 108.441 108.800 0.036 0.000 2.248 12 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 12 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 12 G C 0.608 175.521 174.900 0.021 0.000 1.085 12 G CA 0.572 45.688 45.100 0.026 0.000 0.845 12 G HN 0.521 nan 8.290 nan 0.000 0.494 13 K N -0.706 119.712 120.400 0.029 0.000 2.097 13 K HA -0.007 4.313 4.320 0.000 0.000 0.205 13 K C 2.736 179.347 176.600 0.018 0.000 1.050 13 K CA 1.224 57.525 56.287 0.024 0.000 0.938 13 K CB -0.076 32.446 32.500 0.038 0.000 0.718 13 K HN 0.469 nan 8.250 nan 0.000 0.442 14 R N 0.392 120.905 120.500 0.022 0.000 2.080 14 R HA -0.124 4.216 4.340 0.000 0.000 0.236 14 R C 2.419 178.723 176.300 0.007 0.000 1.137 14 R CA 1.938 58.047 56.100 0.014 0.000 0.943 14 R CB -0.816 29.496 30.300 0.019 0.000 0.846 14 R HN 0.199 nan 8.270 nan 0.000 0.431 15 T N 2.077 116.635 114.554 0.007 0.000 2.607 15 T HA -0.188 4.162 4.350 0.000 0.000 0.267 15 T C 1.798 176.494 174.700 -0.007 0.000 1.049 15 T CA 1.521 63.620 62.100 -0.000 0.000 1.162 15 T CB -0.389 68.478 68.868 -0.000 0.000 0.863 15 T HN 0.097 nan 8.240 nan 0.000 0.424 16 L N 1.212 122.430 121.223 -0.008 0.000 2.043 16 L HA -0.088 4.252 4.340 0.000 0.000 0.212 16 L C 2.462 179.324 176.870 -0.012 0.000 1.075 16 L CA 1.468 56.297 54.840 -0.017 0.000 0.752 16 L CB -0.755 41.295 42.059 -0.015 0.000 0.891 16 L HN 0.106 nan 8.230 nan 0.000 0.432 17 V N -0.516 119.398 119.914 -0.000 0.000 2.295 17 V HA -0.299 3.821 4.120 0.000 0.000 0.246 17 V C 2.614 178.713 176.094 0.009 0.000 1.049 17 V CA 1.884 64.189 62.300 0.009 0.000 1.024 17 V CB -0.730 31.095 31.823 0.004 0.000 0.648 17 V HN 0.515 nan 8.190 nan 0.000 0.447 18 E N -0.330 119.869 120.200 -0.000 0.000 2.023 18 E HA -0.258 4.092 4.350 0.000 0.000 0.196 18 E C 2.211 178.806 176.600 -0.008 0.000 1.003 18 E CA 1.541 57.940 56.400 -0.002 0.000 0.809 18 E CB -0.452 29.245 29.700 -0.004 0.000 0.755 18 E HN 0.727 nan 8.360 nan 0.000 0.449 19 K N -0.182 120.205 120.400 -0.022 0.000 2.152 19 K HA -0.089 4.231 4.320 0.000 0.000 0.206 19 K C 2.234 178.791 176.600 -0.072 0.000 1.048 19 K CA 1.172 57.433 56.287 -0.043 0.000 0.933 19 K CB -0.285 32.185 32.500 -0.049 0.000 0.721 19 K HN 0.068 nan 8.250 nan 0.000 0.447 20 L N 0.980 122.163 121.223 -0.066 0.000 2.109 20 L HA -0.082 4.258 4.340 0.000 0.000 0.207 20 L C 1.961 178.822 176.870 -0.015 0.000 1.086 20 L CA 1.624 56.390 54.840 -0.123 0.000 0.760 20 L CB -0.379 41.654 42.059 -0.044 0.000 0.910 20 L HN -0.021 nan 8.230 nan 0.000 0.437 21 S N -0.176 115.574 115.700 0.084 0.000 2.359 21 S HA -0.143 4.327 4.470 0.000 0.000 0.224 21 S C 1.939 176.601 174.600 0.104 0.000 1.035 21 S CA 1.195 59.483 58.200 0.146 0.000 1.018 21 S CB -1.113 62.128 63.200 0.068 0.000 0.876 21 S HN 0.665 nan 8.310 nan 0.000 0.448 22 G N 1.556 110.373 108.800 0.029 0.000 2.459 22 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 22 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 22 G C 1.603 176.498 174.900 -0.009 0.000 1.183 22 G CA 1.045 46.151 45.100 0.011 0.000 0.776 22 G HN 0.600 nan 8.290 nan 0.000 0.552 23 A N 0.063 122.830 122.820 -0.087 0.000 1.978 23 A HA 0.074 4.394 4.320 0.000 0.000 0.220 23 A C 2.234 179.740 177.584 -0.130 0.000 1.170 23 A CA 1.391 53.332 52.037 -0.161 0.000 0.636 23 A CB -0.526 18.294 19.000 -0.300 0.000 0.810 23 A HN 0.393 nan 8.150 nan 0.000 0.448 24 F N -0.791 119.148 119.950 -0.019 0.000 2.206 24 F HA -0.075 4.452 4.527 0.000 0.000 0.298 24 F C 2.663 178.464 175.800 0.001 0.000 1.090 24 F CA 1.110 59.104 58.000 -0.011 0.000 1.323 24 F CB -0.061 38.933 39.000 -0.010 0.000 1.028 24 F HN 0.097 nan 8.300 nan 0.000 0.492 25 R N 0.147 120.762 120.500 0.192 0.000 2.075 25 R HA -0.095 4.245 4.340 0.000 0.000 0.232 25 R C 2.404 178.749 176.300 0.076 0.000 1.126 25 R CA 1.119 57.289 56.100 0.117 0.000 0.963 25 R CB -0.651 29.702 30.300 0.088 0.000 0.858 25 R HN 0.220 nan 8.270 nan 0.000 0.435 26 A N 1.048 123.899 122.820 0.051 0.000 2.019 26 A HA -0.067 4.253 4.320 0.000 0.000 0.219 26 A C 2.096 179.700 177.584 0.032 0.000 1.164 26 A CA 1.617 53.669 52.037 0.026 0.000 0.644 26 A CB -0.410 18.590 19.000 0.000 0.000 0.805 26 A HN 0.381 nan 8.150 nan 0.000 0.449 27 A N -1.762 121.091 122.820 0.054 0.000 2.259 27 A HA 0.426 4.746 4.320 0.000 0.000 0.208 27 A C 1.670 179.296 177.584 0.069 0.000 1.201 27 A CA 1.081 53.154 52.037 0.061 0.000 0.824 27 A CB -0.981 18.072 19.000 0.088 0.000 0.838 27 A HN 1.853 nan 8.150 nan 0.000 0.485 28 G N -0.801 108.038 108.800 0.065 0.000 2.141 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 28 G C 0.190 175.125 174.900 0.059 0.000 0.982 28 G CA 0.211 45.343 45.100 0.053 0.000 0.662 28 G HN 0.600 nan 8.290 nan 0.000 0.527 29 R N 0.728 121.281 120.500 0.088 0.000 2.460 29 R HA 0.560 4.900 4.340 0.000 0.000 0.303 29 R C 0.666 177.011 176.300 0.076 0.000 0.968 29 R CA 0.153 56.294 56.100 0.068 0.000 0.889 29 R CB 1.343 31.679 30.300 0.060 0.000 1.123 29 R HN 0.429 nan 8.270 nan 0.000 0.455 30 S N 1.037 116.776 115.700 0.065 0.000 2.565 30 S HA 0.421 4.891 4.470 0.000 0.000 0.276 30 S C 0.078 174.782 174.600 0.173 0.000 1.326 30 S CA -0.708 57.570 58.200 0.130 0.000 1.045 30 S CB 1.304 64.561 63.200 0.094 0.000 0.918 30 S HN 0.252 nan 8.310 nan 0.000 0.505 31 V N 1.346 121.381 119.914 0.202 0.000 2.789 31 V HA 0.868 4.988 4.120 0.000 0.000 0.311 31 V C -0.111 175.864 176.094 -0.198 0.000 1.073 31 V CA -0.622 61.700 62.300 0.037 0.000 0.921 31 V CB 1.715 33.555 31.823 0.028 0.000 1.009 31 V HN 1.287 nan 8.190 nan 0.000 0.426 32 A N 2.304 124.859 122.820 -0.442 0.000 2.422 32 A HA 0.952 5.272 4.320 0.000 0.000 0.302 32 A C -0.276 177.105 177.584 -0.339 0.000 1.041 32 A CA -0.335 51.293 52.037 -0.681 0.000 0.708 32 A CB 2.002 20.184 19.000 -1.363 0.000 1.257 32 A HN 1.029 nan 8.150 nan 0.000 0.414 33 T N -0.720 113.682 114.554 -0.254 0.000 2.924 33 T HA 0.761 5.111 4.350 0.000 0.000 0.291 33 T C -0.968 173.626 174.700 -0.176 0.000 1.045 33 T CA -0.689 61.309 62.100 -0.169 0.000 1.015 33 T CB 1.454 70.256 68.868 -0.109 0.000 1.103 33 T HN 1.486 nan 8.240 nan 0.000 0.496 34 L N 1.279 122.398 121.223 -0.173 0.000 2.493 34 L HA 0.821 5.161 4.340 0.000 0.000 0.265 34 L C -0.984 175.709 176.870 -0.294 0.000 0.954 34 L CA -0.673 54.015 54.840 -0.254 0.000 0.844 34 L CB 1.676 43.563 42.059 -0.287 0.000 1.302 34 L HN 1.175 nan 8.230 nan 0.000 0.405 35 A N 3.932 126.546 122.820 -0.342 0.000 2.324 35 A HA 0.842 5.162 4.320 0.000 0.000 0.330 35 A C -1.403 175.896 177.584 -0.475 0.000 1.165 35 A CA -0.274 51.597 52.037 -0.275 0.000 0.813 35 A CB 0.512 19.422 19.000 -0.150 0.000 1.197 35 A HN 0.522 nan 8.150 nan 0.000 0.484 36 F N 1.646 121.548 119.950 -0.080 0.000 2.508 36 F HA 0.543 5.070 4.527 0.000 0.000 0.325 36 F C -2.121 173.544 175.800 -0.226 0.000 1.090 36 F CA -2.126 55.804 58.000 -0.117 0.000 0.945 36 F CB 1.980 40.975 39.000 -0.009 0.000 1.156 36 F HN 0.330 nan 8.300 nan 0.000 0.463 37 P HA 0.202 nan 4.420 nan 0.000 0.272 37 P C -0.723 176.324 177.300 -0.423 0.000 1.223 37 P CA -0.463 62.563 63.100 -0.124 0.000 0.784 37 P CB 0.513 32.156 31.700 -0.095 0.000 0.923 38 R N 2.284 122.697 120.500 -0.145 0.000 3.710 38 R HA 0.153 4.493 4.340 0.000 0.000 0.201 38 R C -0.121 176.146 176.300 -0.055 0.000 1.641 38 R CA -0.193 55.797 56.100 -0.184 0.000 1.390 38 R CB -0.877 29.362 30.300 -0.102 0.000 1.341 38 R HN 0.566 nan 8.270 nan 0.000 0.728 39 Y N 0.399 120.727 120.300 0.046 0.000 2.811 39 Y HA -0.102 4.448 4.550 0.000 0.000 0.334 39 Y C 1.899 177.815 175.900 0.026 0.000 1.247 39 Y CA 0.653 58.781 58.100 0.047 0.000 1.526 39 Y CB 0.541 39.029 38.460 0.046 0.000 1.284 39 Y HN 0.765 nan 8.280 nan 0.000 0.586 40 G N 1.840 110.760 108.800 0.201 0.000 2.212 40 G HA2 -0.295 3.665 3.960 0.000 0.000 0.266 40 G HA3 -0.295 3.665 3.960 0.000 0.000 0.266 40 G C 0.722 175.667 174.900 0.076 0.000 0.978 40 G CA 0.471 45.638 45.100 0.110 0.000 0.632 40 G HN 0.569 nan 8.290 nan 0.000 0.537 41 Q N -0.513 119.331 119.800 0.073 0.000 2.189 41 Q HA 0.419 4.759 4.340 0.000 0.000 0.223 41 Q C 0.504 176.540 176.000 0.060 0.000 0.828 41 Q CA 0.933 56.766 55.803 0.049 0.000 0.967 41 Q CB 1.373 30.122 28.738 0.019 0.000 1.139 41 Q HN 0.733 nan 8.270 nan 0.000 0.497 42 S N -0.425 115.322 115.700 0.078 0.000 2.603 42 S HA 0.314 4.784 4.470 0.000 0.000 0.274 42 S C 0.637 175.282 174.600 0.075 0.000 1.168 42 S CA -0.470 57.777 58.200 0.078 0.000 0.963 42 S CB 1.415 64.673 63.200 0.097 0.000 1.078 42 S HN -0.125 nan 8.310 nan 0.000 0.477 43 V N 4.711 124.654 119.914 0.048 0.000 2.427 43 V HA -0.042 4.078 4.120 0.000 0.000 0.248 43 V C 2.850 178.952 176.094 0.013 0.000 1.051 43 V CA 2.293 64.611 62.300 0.030 0.000 1.048 43 V CB -1.239 30.590 31.823 0.010 0.000 0.666 43 V HN 0.950 nan 8.190 nan 0.000 0.456 44 A N 0.249 123.075 122.820 0.010 0.000 1.940 44 A HA -0.140 4.180 4.320 0.000 0.000 0.219 44 A C 2.414 179.990 177.584 -0.013 0.000 1.176 44 A CA 2.186 54.210 52.037 -0.022 0.000 0.631 44 A CB -0.691 18.302 19.000 -0.011 0.000 0.814 44 A HN 0.565 nan 8.150 nan 0.000 0.446 45 A N -0.181 122.682 122.820 0.073 0.000 1.897 45 A HA -0.111 4.209 4.320 0.000 0.000 0.215 45 A C 1.769 179.494 177.584 0.236 0.000 1.181 45 A CA 1.728 53.864 52.037 0.166 0.000 0.620 45 A CB -0.484 18.631 19.000 0.191 0.000 0.821 45 A HN 0.441 nan 8.150 nan 0.000 0.443 46 D N 0.172 120.682 120.400 0.183 0.000 2.117 46 D HA -0.098 4.542 4.640 0.000 0.000 0.198 46 D C 1.847 178.208 176.300 0.101 0.000 0.982 46 D CA 1.071 55.166 54.000 0.158 0.000 0.828 46 D CB -0.341 40.524 40.800 0.109 0.000 0.967 46 D HN 0.505 nan 8.370 nan 0.000 0.464 47 I N 1.102 121.685 120.570 0.023 0.000 2.226 47 I HA -0.242 3.929 4.170 0.000 0.000 0.245 47 I C 2.444 178.548 176.117 -0.022 0.000 1.100 47 I CA 0.912 62.169 61.300 -0.071 0.000 1.374 47 I CB -0.197 37.650 38.000 -0.256 0.000 1.057 47 I HN -0.076 nan 8.210 nan 0.000 0.413 48 A N 0.805 123.579 122.820 -0.076 0.000 1.902 48 A HA -0.184 4.136 4.320 0.000 0.000 0.217 48 A C 2.541 180.111 177.584 -0.024 0.000 1.181 48 A CA 1.946 53.877 52.037 -0.177 0.000 0.623 48 A CB -0.804 17.904 19.000 -0.488 0.000 0.818 48 A HN 0.436 nan 8.150 nan 0.000 0.443 49 A N -0.174 122.715 122.820 0.115 0.000 1.898 49 A HA -0.148 4.172 4.320 0.000 0.000 0.216 49 A C 1.896 179.535 177.584 0.091 0.000 1.181 49 A CA 1.600 53.700 52.037 0.105 0.000 0.620 49 A CB -0.516 18.501 19.000 0.027 0.000 0.819 49 A HN 0.637 nan 8.150 nan 0.000 0.442 50 E N -0.149 120.132 120.200 0.136 0.000 2.150 50 E HA -0.044 4.306 4.350 0.000 0.000 0.193 50 E C 2.191 178.859 176.600 0.113 0.000 0.985 50 E CA 0.791 57.285 56.400 0.156 0.000 0.814 50 E CB -0.260 29.549 29.700 0.181 0.000 0.752 50 E HN 0.619 nan 8.360 nan 0.000 0.466 51 A N 1.169 124.081 122.820 0.153 0.000 1.969 51 A HA -0.101 4.219 4.320 0.000 0.000 0.218 51 A C 2.081 179.643 177.584 -0.036 0.000 1.169 51 A CA 0.803 52.895 52.037 0.092 0.000 0.635 51 A CB -0.436 18.611 19.000 0.079 0.000 0.810 51 A HN 0.151 nan 8.150 nan 0.000 0.445 52 L N -1.393 119.751 121.223 -0.132 0.000 2.551 52 L HA -0.078 4.262 4.340 0.000 0.000 0.228 52 L C 1.343 178.016 176.870 -0.328 0.000 1.153 52 L CA 0.765 55.430 54.840 -0.292 0.000 0.851 52 L CB -0.398 41.389 42.059 -0.454 0.000 0.959 52 L HN 0.511 nan 8.230 nan 0.000 0.451 53 H N -1.062 117.971 119.070 -0.061 0.000 2.542 53 H HA 0.216 4.772 4.556 0.000 0.000 0.283 53 H C 1.407 176.704 175.328 -0.052 0.000 1.059 53 H CA 0.504 56.520 56.048 -0.053 0.000 1.162 53 H CB 0.659 30.383 29.762 -0.064 0.000 1.539 53 H HN 0.278 nan 8.280 nan 0.000 0.543 54 G N 0.400 109.213 108.800 0.020 0.000 2.175 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 54 G C 0.224 175.102 174.900 -0.037 0.000 0.982 54 G CA -0.044 45.057 45.100 0.002 0.000 0.641 54 G HN 0.439 nan 8.290 nan 0.000 0.527 55 E N -0.049 120.098 120.200 -0.088 0.000 2.351 55 E HA 0.477 4.827 4.350 0.000 0.000 0.255 55 E C 0.565 177.032 176.600 -0.221 0.000 1.188 55 E CA -0.511 55.730 56.400 -0.266 0.000 0.940 55 E CB 0.208 29.592 29.700 -0.527 0.000 1.094 55 E HN 0.409 nan 8.360 nan 0.000 0.474 56 H N -0.544 118.525 119.070 -0.002 0.000 2.819 56 H HA -0.193 4.363 4.556 0.000 0.000 0.315 56 H C 0.944 176.269 175.328 -0.005 0.000 1.242 56 H CA 0.616 56.660 56.048 -0.006 0.000 1.157 56 H CB -2.137 27.617 29.762 -0.014 0.000 1.451 56 H HN 0.958 nan 8.280 nan 0.000 0.430 57 G N 1.407 110.239 108.800 0.053 0.000 2.672 57 G HA2 -0.445 3.515 3.960 0.000 0.000 0.324 57 G HA3 -0.445 3.515 3.960 0.000 0.000 0.324 57 G C 0.852 175.776 174.900 0.039 0.000 1.286 57 G CA 1.362 46.485 45.100 0.038 0.000 1.004 57 G HN 0.598 nan 8.290 nan 0.000 0.548 58 D N 1.110 121.532 120.400 0.036 0.000 2.319 58 D HA 0.189 4.829 4.640 0.000 0.000 0.230 58 D C 2.195 178.517 176.300 0.036 0.000 1.094 58 D CA 0.568 54.587 54.000 0.032 0.000 0.856 58 D CB 0.012 40.827 40.800 0.024 0.000 0.915 58 D HN 0.495 nan 8.370 nan 0.000 0.517 59 L N 0.598 121.849 121.223 0.046 0.000 1.971 59 L HA -0.266 4.075 4.340 0.000 0.000 0.215 59 L C 2.311 179.199 176.870 0.031 0.000 1.072 59 L CA 1.965 56.826 54.840 0.035 0.000 0.758 59 L CB -0.432 41.656 42.059 0.047 0.000 0.889 59 L HN 0.195 nan 8.230 nan 0.000 0.433 60 A N -0.775 122.067 122.820 0.036 0.000 2.125 60 A HA -0.199 4.121 4.320 0.000 0.000 0.219 60 A C 2.337 179.971 177.584 0.083 0.000 1.156 60 A CA 1.637 53.703 52.037 0.048 0.000 0.671 60 A CB -0.664 18.354 19.000 0.029 0.000 0.794 60 A HN 0.693 nan 8.150 nan 0.000 0.459 61 S N -0.827 114.911 115.700 0.063 0.000 2.447 61 S HA 0.005 4.475 4.470 0.000 0.000 0.233 61 S C 1.091 175.730 174.600 0.066 0.000 1.006 61 S CA 0.820 59.058 58.200 0.064 0.000 0.957 61 S CB -0.494 62.732 63.200 0.044 0.000 0.773 61 S HN 0.470 nan 8.310 nan 0.000 0.507 62 S N 0.662 116.399 115.700 0.062 0.000 2.430 62 S HA 0.421 4.891 4.470 0.000 0.000 0.289 62 S C 0.995 175.649 174.600 0.090 0.000 1.143 62 S CA -0.742 57.497 58.200 0.065 0.000 1.067 62 S CB 0.985 64.212 63.200 0.044 0.000 0.964 62 S HN 0.201 nan 8.310 nan 0.000 0.485 63 V N 6.225 126.202 119.914 0.105 0.000 2.295 63 V HA -0.145 3.975 4.120 0.000 0.000 0.246 63 V C 1.571 177.671 176.094 0.010 0.000 1.049 63 V CA 1.836 64.180 62.300 0.074 0.000 1.024 63 V CB -1.011 30.835 31.823 0.039 0.000 0.648 63 V HN 0.946 nan 8.190 nan 0.000 0.447 64 Y N 0.398 120.615 120.300 -0.140 0.000 2.373 64 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 64 Y C 2.423 178.268 175.900 -0.091 0.000 1.129 64 Y CA 0.889 58.829 58.100 -0.266 0.000 1.226 64 Y CB -0.754 37.407 38.460 -0.498 0.000 1.000 64 Y HN 0.186 nan 8.280 nan 0.000 0.549 65 A N -0.333 122.542 122.820 0.092 0.000 1.873 65 A HA -0.158 4.162 4.320 0.000 0.000 0.215 65 A C 2.187 179.780 177.584 0.016 0.000 1.186 65 A CA 1.551 53.622 52.037 0.056 0.000 0.616 65 A CB -0.505 18.512 19.000 0.028 0.000 0.823 65 A HN 0.228 nan 8.150 nan 0.000 0.442 66 M N -0.223 119.387 119.600 0.015 0.000 2.117 66 M HA -0.094 4.386 4.480 0.000 0.000 0.262 66 M C 2.508 178.811 176.300 0.005 0.000 1.065 66 M CA 1.585 56.849 55.300 -0.060 0.000 1.114 66 M CB -1.574 31.091 32.600 0.110 0.000 1.361 66 M HN 0.482 nan 8.290 nan 0.000 0.408 67 A N -0.213 122.711 122.820 0.173 0.000 1.933 67 A HA -0.140 4.180 4.320 0.000 0.000 0.218 67 A C 2.336 180.086 177.584 0.277 0.000 1.175 67 A CA 2.248 54.465 52.037 0.299 0.000 0.628 67 A CB -1.114 18.038 19.000 0.253 0.000 0.814 67 A HN 0.486 nan 8.150 nan 0.000 0.444 68 T N 0.571 115.277 114.554 0.253 0.000 2.708 68 T HA -0.097 4.253 4.350 0.000 0.000 0.266 68 T C 1.819 176.553 174.700 0.057 0.000 1.037 68 T CA 1.449 63.680 62.100 0.218 0.000 1.146 68 T CB -0.405 68.597 68.868 0.223 0.000 0.865 68 T HN 0.377 nan 8.240 nan 0.000 0.435 69 L N -0.268 120.917 121.223 -0.063 0.000 2.012 69 L HA -0.086 4.254 4.340 0.000 0.000 0.210 69 L C 2.358 179.149 176.870 -0.130 0.000 1.073 69 L CA 1.658 56.396 54.840 -0.170 0.000 0.748 69 L CB -0.685 41.163 42.059 -0.352 0.000 0.891 69 L HN 0.285 nan 8.230 nan 0.000 0.431 70 F N -0.254 119.708 119.950 0.019 0.000 2.171 70 F HA -0.197 4.330 4.527 0.000 0.000 0.300 70 F C 2.625 178.378 175.800 -0.079 0.000 1.090 70 F CA 0.690 58.681 58.000 -0.014 0.000 1.293 70 F CB -0.412 38.580 39.000 -0.014 0.000 1.013 70 F HN 0.047 nan 8.300 nan 0.000 0.486 71 A N 0.211 123.085 122.820 0.090 0.000 1.930 71 A HA -0.091 4.229 4.320 0.000 0.000 0.217 71 A C 2.130 179.676 177.584 -0.064 0.000 1.175 71 A CA 1.137 53.139 52.037 -0.058 0.000 0.627 71 A CB -0.901 18.049 19.000 -0.083 0.000 0.815 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N -0.603 120.610 121.223 -0.016 0.000 2.217 72 L HA -0.128 4.212 4.340 0.000 0.000 0.211 72 L C 2.302 179.181 176.870 0.014 0.000 1.107 72 L CA 1.387 56.219 54.840 -0.012 0.000 0.783 72 L CB -0.428 41.629 42.059 -0.005 0.000 0.919 72 L HN 0.449 nan 8.230 nan 0.000 0.442 73 D N 0.465 120.894 120.400 0.048 0.000 2.117 73 D HA -0.184 4.456 4.640 0.000 0.000 0.198 73 D C 2.287 178.670 176.300 0.138 0.000 0.982 73 D CA 1.408 55.478 54.000 0.117 0.000 0.828 73 D CB 0.134 41.051 40.800 0.196 0.000 0.967 73 D HN 0.060 nan 8.370 nan 0.000 0.464 74 R N -0.172 120.325 120.500 -0.004 0.000 2.115 74 R HA 0.056 4.396 4.340 0.000 0.000 0.230 74 R C 2.335 178.612 176.300 -0.037 0.000 1.111 74 R CA 0.977 56.991 56.100 -0.143 0.000 0.976 74 R CB -0.249 29.748 30.300 -0.505 0.000 0.870 74 R HN 0.200 nan 8.270 nan 0.000 0.445 75 A N 0.576 123.364 122.820 -0.053 0.000 1.933 75 A HA -0.083 4.237 4.320 0.000 0.000 0.218 75 A C 2.174 179.748 177.584 -0.017 0.000 1.175 75 A CA 1.690 53.696 52.037 -0.052 0.000 0.628 75 A CB -0.794 18.172 19.000 -0.057 0.000 0.814 75 A HN 0.448 nan 8.150 nan 0.000 0.444 76 G N -1.664 107.154 108.800 0.030 0.000 2.848 76 G HA2 0.293 4.253 3.960 0.000 0.000 0.208 76 G HA3 0.293 4.253 3.960 0.000 0.000 0.208 76 G C 0.946 175.900 174.900 0.091 0.000 1.152 76 G CA 0.863 45.995 45.100 0.053 0.000 0.789 76 G HN 0.799 nan 8.290 nan 0.000 0.531 77 A N -0.521 122.373 122.820 0.123 0.000 2.431 77 A HA 0.491 4.811 4.320 0.000 0.000 0.239 77 A C 2.077 179.749 177.584 0.146 0.000 1.230 77 A CA 0.255 52.408 52.037 0.192 0.000 0.928 77 A CB 0.286 19.532 19.000 0.411 0.000 1.006 77 A HN 0.096 nan 8.150 nan 0.000 0.520 78 V N 0.245 120.179 119.914 0.034 0.000 2.282 78 V HA -0.307 3.813 4.120 0.000 0.000 0.249 78 V C 2.440 178.527 176.094 -0.013 0.000 1.057 78 V CA 2.384 64.666 62.300 -0.030 0.000 1.032 78 V CB -0.943 30.776 31.823 -0.173 0.000 0.645 78 V HN 0.656 nan 8.190 nan 0.000 0.447 79 H N -0.168 118.947 119.070 0.074 0.000 2.357 79 H HA -0.089 4.468 4.556 0.000 0.000 0.301 79 H C 2.544 177.910 175.328 0.062 0.000 1.082 79 H CA 1.920 58.003 56.048 0.059 0.000 1.342 79 H CB -0.740 29.050 29.762 0.046 0.000 1.389 79 H HN 0.389 nan 8.280 nan 0.000 0.511 80 T N 1.547 116.215 114.554 0.190 0.000 2.720 80 T HA -0.105 4.245 4.350 0.000 0.000 0.268 80 T C 2.366 177.130 174.700 0.105 0.000 1.037 80 T CA 1.223 63.398 62.100 0.125 0.000 1.144 80 T CB -0.288 68.638 68.868 0.096 0.000 0.864 80 T HN 0.216 nan 8.240 nan 0.000 0.444 81 I N 0.799 121.442 120.570 0.122 0.000 2.179 81 I HA -0.211 3.959 4.170 0.000 0.000 0.242 81 I C 2.818 178.985 176.117 0.083 0.000 1.088 81 I CA 1.384 62.744 61.300 0.101 0.000 1.357 81 I CB -0.439 37.645 38.000 0.140 0.000 1.051 81 I HN 0.295 nan 8.210 nan 0.000 0.409 82 Q N 0.549 120.408 119.800 0.098 0.000 2.084 82 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 82 Q C 2.373 178.425 176.000 0.087 0.000 0.978 82 Q CA 1.670 57.526 55.803 0.089 0.000 0.844 82 Q CB -0.471 28.334 28.738 0.112 0.000 0.898 82 Q HN 0.654 nan 8.270 nan 0.000 0.426 83 G N 0.842 109.702 108.800 0.100 0.000 2.442 83 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 83 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 83 G C 1.373 176.342 174.900 0.115 0.000 1.141 83 G CA 0.591 45.746 45.100 0.092 0.000 0.763 83 G HN 0.184 nan 8.290 nan 0.000 0.554 84 L N -0.100 121.194 121.223 0.119 0.000 2.109 84 L HA -0.055 4.285 4.340 0.000 0.000 0.207 84 L C 2.934 179.915 176.870 0.185 0.000 1.086 84 L CA 0.471 55.414 54.840 0.171 0.000 0.760 84 L CB -0.418 41.659 42.059 0.030 0.000 0.910 84 L HN 0.227 nan 8.230 nan 0.000 0.437 85 C N -0.286 119.070 119.300 0.094 0.000 2.419 85 C HA -0.116 4.344 4.460 0.000 0.000 0.281 85 C C 2.912 177.938 174.990 0.060 0.000 1.336 85 C CA 0.734 59.789 59.018 0.062 0.000 1.770 85 C CB -1.012 26.747 27.740 0.032 0.000 1.929 85 C HN 0.419 nan 8.230 nan 0.000 0.509 86 R N -0.096 120.440 120.500 0.061 0.000 2.112 86 R HA 0.025 4.365 4.340 0.000 0.000 0.216 86 R C 2.451 178.746 176.300 -0.008 0.000 1.080 86 R CA 1.247 57.361 56.100 0.024 0.000 0.996 86 R CB -0.549 29.762 30.300 0.018 0.000 0.902 86 R HN 0.545 nan 8.270 nan 0.000 0.449 87 G N -0.296 108.511 108.800 0.011 0.000 2.572 87 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 87 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 87 G C -0.110 174.486 174.900 -0.507 0.000 1.133 87 G CA 0.582 45.561 45.100 -0.202 0.000 0.791 87 G HN 0.116 nan 8.290 nan 0.000 0.538 88 Y N -1.150 119.133 120.300 -0.029 0.000 2.581 88 Y HA 0.365 4.915 4.550 0.000 0.000 0.345 88 Y C 0.472 176.337 175.900 -0.058 0.000 1.036 88 Y CA -1.445 56.630 58.100 -0.041 0.000 1.042 88 Y CB 1.371 39.803 38.460 -0.047 0.000 1.289 88 Y HN -0.147 nan 8.280 nan 0.000 0.471 89 D N 0.339 120.786 120.400 0.078 0.000 2.123 89 D HA 0.007 4.647 4.640 0.000 0.000 0.200 89 D C -0.214 176.045 176.300 -0.070 0.000 0.976 89 D CA 1.509 55.504 54.000 -0.008 0.000 0.831 89 D CB 0.432 41.216 40.800 -0.026 0.000 0.974 89 D HN 0.116 nan 8.370 nan 0.000 0.469 90 V N 1.407 121.258 119.914 -0.105 0.000 2.531 90 V HA 0.276 4.396 4.120 0.000 0.000 0.301 90 V C -0.149 175.850 176.094 -0.158 0.000 1.034 90 V CA -0.779 61.376 62.300 -0.242 0.000 0.865 90 V CB 2.702 34.155 31.823 -0.618 0.000 0.995 90 V HN -0.255 nan 8.190 nan 0.000 0.424 91 V N 6.261 126.091 119.914 -0.139 0.000 2.357 91 V HA 0.515 4.635 4.120 0.000 0.000 0.284 91 V C -0.209 175.810 176.094 -0.126 0.000 1.018 91 V CA -0.328 61.896 62.300 -0.127 0.000 0.841 91 V CB 1.545 33.314 31.823 -0.090 0.000 0.991 91 V HN 0.680 nan 8.190 nan 0.000 0.437 92 I N 6.202 126.703 120.570 -0.115 0.000 2.362 92 I HA 0.455 4.626 4.170 0.000 0.000 0.289 92 I C -0.571 175.502 176.117 -0.073 0.000 0.994 92 I CA -0.400 60.859 61.300 -0.070 0.000 1.158 92 I CB 1.531 39.520 38.000 -0.018 0.000 1.315 92 I HN 0.344 nan 8.210 nan 0.000 0.451 93 L N 5.303 126.490 121.223 -0.060 0.000 2.296 93 L HA 0.394 4.734 4.340 0.000 0.000 0.286 93 L C -0.241 176.654 176.870 0.041 0.000 1.023 93 L CA -0.635 54.196 54.840 -0.015 0.000 0.812 93 L CB 1.509 43.558 42.059 -0.017 0.000 1.223 93 L HN 0.511 nan 8.230 nan 0.000 0.421 94 D N 5.795 126.220 120.400 0.042 0.000 2.422 94 D HA 0.258 4.898 4.640 0.000 0.000 0.227 94 D C -0.151 176.231 176.300 0.138 0.000 1.190 94 D CA 0.011 54.046 54.000 0.058 0.000 0.905 94 D CB 0.217 41.024 40.800 0.012 0.000 1.034 94 D HN 0.428 nan 8.370 nan 0.000 0.507 95 R N 1.224 121.829 120.500 0.175 0.000 0.970 95 R HA -0.228 4.112 4.340 0.000 0.000 0.431 95 R C -1.492 175.035 176.300 0.379 0.000 1.364 95 R CA 0.145 56.387 56.100 0.236 0.000 1.167 95 R CB -0.887 29.517 30.300 0.172 0.000 3.395 95 R HN 0.558 nan 8.270 nan 0.000 0.514 96 Y N 0.781 121.147 120.300 0.110 0.000 3.129 96 Y HA 0.356 4.906 4.550 0.000 0.000 0.266 96 Y C 1.103 176.985 175.900 -0.030 0.000 2.052 96 Y CA -0.034 58.068 58.100 0.004 0.000 1.035 96 Y CB 0.161 38.659 38.460 0.063 0.000 2.140 96 Y HN 0.156 nan 8.280 nan 0.000 0.420 97 V N 1.370 120.967 119.914 -0.528 0.000 2.332 97 V HA -0.269 3.851 4.120 0.000 0.000 0.248 97 V C 2.251 178.367 176.094 0.036 0.000 1.055 97 V CA 2.581 64.643 62.300 -0.396 0.000 1.038 97 V CB -1.655 29.751 31.823 -0.695 0.000 0.651 97 V HN 0.740 nan 8.190 nan 0.000 0.450 98 A N -0.563 122.432 122.820 0.291 0.000 2.070 98 A HA -0.201 4.119 4.320 0.000 0.000 0.220 98 A C 2.466 180.143 177.584 0.154 0.000 1.159 98 A CA 2.002 54.211 52.037 0.287 0.000 0.656 98 A CB -0.587 18.810 19.000 0.663 0.000 0.800 98 A HN 0.506 nan 8.150 nan 0.000 0.453 99 S N 0.258 116.088 115.700 0.217 0.000 2.368 99 S HA -0.169 4.301 4.470 0.000 0.000 0.225 99 S C 2.020 176.664 174.600 0.075 0.000 1.030 99 S CA 1.443 59.773 58.200 0.217 0.000 0.999 99 S CB -0.412 62.891 63.200 0.173 0.000 0.844 99 S HN 0.702 nan 8.310 nan 0.000 0.459 100 N N 1.488 120.181 118.700 -0.011 0.000 2.120 100 N HA 0.012 4.753 4.740 0.000 0.000 0.188 100 N C 1.679 177.157 175.510 -0.053 0.000 1.024 100 N CA 1.327 54.375 53.050 -0.003 0.000 0.852 100 N CB -0.506 37.982 38.487 0.003 0.000 1.003 100 N HN 0.381 nan 8.380 nan 0.000 0.424 101 A N 0.414 123.136 122.820 -0.163 0.000 1.873 101 A HA 0.073 4.394 4.320 0.000 0.000 0.215 101 A C 2.334 179.689 177.584 -0.381 0.000 1.186 101 A CA 1.918 53.770 52.037 -0.310 0.000 0.616 101 A CB -1.084 17.464 19.000 -0.752 0.000 0.823 101 A HN 0.330 nan 8.150 nan 0.000 0.442 102 A N -1.319 121.198 122.820 -0.506 0.000 1.858 102 A HA -0.113 4.207 4.320 0.000 0.000 0.216 102 A C 2.130 179.353 177.584 -0.602 0.000 1.190 102 A CA 1.689 53.294 52.037 -0.719 0.000 0.617 102 A CB -0.900 17.230 19.000 -1.451 0.000 0.827 102 A HN 0.591 nan 8.150 nan 0.000 0.443 103 Y N 0.517 120.573 120.300 -0.406 0.000 2.200 103 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 103 Y C 3.076 178.802 175.900 -0.289 0.000 1.137 103 Y CA 1.591 59.490 58.100 -0.335 0.000 1.163 103 Y CB -0.236 38.067 38.460 -0.261 0.000 0.988 103 Y HN 0.279 nan 8.280 nan 0.000 0.518 104 S N -0.183 115.466 115.700 -0.085 0.000 2.368 104 S HA -0.220 4.250 4.470 0.000 0.000 0.225 104 S C 2.327 176.821 174.600 -0.176 0.000 1.030 104 S CA 0.999 59.119 58.200 -0.133 0.000 0.999 104 S CB -0.669 62.432 63.200 -0.165 0.000 0.844 104 S HN 0.515 nan 8.310 nan 0.000 0.459 105 A N 1.810 124.509 122.820 -0.201 0.000 1.858 105 A HA 0.081 4.401 4.320 0.000 0.000 0.216 105 A C 2.396 179.856 177.584 -0.208 0.000 1.190 105 A CA 1.790 53.716 52.037 -0.186 0.000 0.617 105 A CB -1.258 17.612 19.000 -0.217 0.000 0.827 105 A HN 0.517 nan 8.150 nan 0.000 0.443 106 A N -0.305 122.343 122.820 -0.287 0.000 1.908 106 A HA -0.198 4.122 4.320 0.000 0.000 0.218 106 A C 2.231 179.619 177.584 -0.327 0.000 1.181 106 A CA 1.611 53.448 52.037 -0.334 0.000 0.627 106 A CB -0.519 18.237 19.000 -0.406 0.000 0.818 106 A HN 0.549 nan 8.150 nan 0.000 0.445 107 R N -0.844 119.508 120.500 -0.246 0.000 2.120 107 R HA -0.014 4.326 4.340 0.000 0.000 0.234 107 R C 1.304 177.560 176.300 -0.073 0.000 1.123 107 R CA 1.234 57.230 56.100 -0.174 0.000 0.975 107 R CB -0.355 29.867 30.300 -0.130 0.000 0.866 107 R HN 0.508 nan 8.270 nan 0.000 0.446 108 L N -0.811 120.377 121.223 -0.059 0.000 2.607 108 L HA 0.119 4.459 4.340 0.000 0.000 0.228 108 L C -0.310 176.633 176.870 0.121 0.000 1.123 108 L CA -0.007 54.861 54.840 0.047 0.000 0.890 108 L CB -0.167 41.911 42.059 0.032 0.000 1.103 108 L HN 0.280 nan 8.230 nan 0.000 0.468 109 H N -0.422 118.611 119.070 -0.062 0.000 2.791 109 H HA -0.172 4.384 4.556 0.000 0.000 0.302 109 H C 0.104 175.400 175.328 -0.054 0.000 1.198 109 H CA 0.521 56.533 56.048 -0.059 0.000 1.145 109 H CB -1.442 28.295 29.762 -0.042 0.000 1.385 109 H HN 0.494 nan 8.280 nan 0.000 0.409 110 E N -0.070 120.121 120.200 -0.015 0.000 2.264 110 E HA 0.413 4.763 4.350 0.000 0.000 0.260 110 E C 0.443 177.001 176.600 -0.070 0.000 0.961 110 E CA -0.866 55.522 56.400 -0.021 0.000 0.834 110 E CB 1.138 30.829 29.700 -0.015 0.000 1.230 110 E HN 0.440 nan 8.360 nan 0.000 0.412 111 N N -0.518 118.147 118.700 -0.057 0.000 2.879 111 N HA 0.342 5.082 4.740 0.000 0.000 0.329 111 N C 0.352 175.808 175.510 -0.090 0.000 1.337 111 N CA -0.355 52.643 53.050 -0.086 0.000 0.844 111 N CB -0.163 38.287 38.487 -0.061 0.000 1.236 111 N HN 0.392 nan 8.380 nan 0.000 0.601 112 A N -1.125 121.635 122.820 -0.100 0.000 2.070 112 A HA 0.124 4.444 4.320 0.000 0.000 0.220 112 A C 1.767 179.354 177.584 0.004 0.000 1.159 112 A CA 1.668 53.650 52.037 -0.093 0.000 0.656 112 A CB -1.382 17.560 19.000 -0.097 0.000 0.800 112 A HN 0.790 nan 8.150 nan 0.000 0.453 113 A N -0.474 122.353 122.820 0.011 0.000 2.251 113 A HA 0.484 4.805 4.320 0.000 0.000 0.209 113 A C 1.296 178.911 177.584 0.052 0.000 1.187 113 A CA 0.566 52.630 52.037 0.045 0.000 0.823 113 A CB -0.739 18.280 19.000 0.031 0.000 0.846 113 A HN 0.628 nan 8.150 nan 0.000 0.486 114 G N -0.984 107.839 108.800 0.039 0.000 2.616 114 G HA2 0.369 4.329 3.960 0.000 0.000 0.268 114 G HA3 0.369 4.329 3.960 0.000 0.000 0.268 114 G C 0.682 175.641 174.900 0.097 0.000 1.213 114 G CA -0.496 44.635 45.100 0.052 0.000 0.926 114 G HN 0.088 nan 8.290 nan 0.000 0.523 115 K N 0.426 120.895 120.400 0.114 0.000 2.097 115 K HA -0.071 4.249 4.320 0.000 0.000 0.205 115 K C 2.755 179.506 176.600 0.251 0.000 1.050 115 K CA 1.300 57.692 56.287 0.176 0.000 0.938 115 K CB -0.717 31.878 32.500 0.159 0.000 0.718 115 K HN 0.440 nan 8.250 nan 0.000 0.442 116 A N 1.719 124.647 122.820 0.180 0.000 1.883 116 A HA -0.115 4.205 4.320 0.000 0.000 0.217 116 A C 2.458 180.150 177.584 0.180 0.000 1.186 116 A CA 2.216 54.312 52.037 0.100 0.000 0.624 116 A CB -0.663 18.273 19.000 -0.107 0.000 0.822 116 A HN 0.305 nan 8.150 nan 0.000 0.444 117 A N -0.379 122.512 122.820 0.118 0.000 1.933 117 A HA 0.193 4.513 4.320 0.000 0.000 0.218 117 A C 2.462 180.284 177.584 0.397 0.000 1.175 117 A CA 2.019 54.141 52.037 0.141 0.000 0.628 117 A CB -0.873 18.121 19.000 -0.011 0.000 0.814 117 A HN 1.036 nan 8.150 nan 0.000 0.444 118 A N -1.718 121.307 122.820 0.343 0.000 1.929 118 A HA -0.072 4.248 4.320 0.000 0.000 0.216 118 A C 1.955 179.724 177.584 0.309 0.000 1.176 118 A CA 1.354 53.585 52.037 0.324 0.000 0.628 118 A CB -0.804 18.340 19.000 0.240 0.000 0.816 118 A HN 0.839 nan 8.150 nan 0.000 0.444 119 W N 0.682 122.077 121.300 0.158 0.000 2.355 119 W HA -0.174 4.486 4.660 0.000 0.000 0.309 119 W C 1.898 178.484 176.519 0.112 0.000 1.206 119 W CA 2.201 59.635 57.345 0.148 0.000 1.284 119 W CB -0.359 29.236 29.460 0.225 0.000 1.145 119 W HN 0.088 nan 8.180 nan 0.000 0.502 120 V N 0.984 121.058 119.914 0.267 0.000 2.332 120 V HA -0.393 3.727 4.120 0.000 0.000 0.248 120 V C 2.383 178.433 176.094 -0.073 0.000 1.055 120 V CA 2.521 64.830 62.300 0.015 0.000 1.038 120 V CB -1.241 30.704 31.823 0.205 0.000 0.651 120 V HN 0.412 nan 8.190 nan 0.000 0.450 121 Q N -0.067 119.832 119.800 0.165 0.000 2.050 121 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 121 Q C 2.427 178.391 176.000 -0.060 0.000 0.980 121 Q CA 1.887 57.724 55.803 0.057 0.000 0.840 121 Q CB -0.153 28.619 28.738 0.057 0.000 0.898 121 Q HN 0.529 nan 8.270 nan 0.000 0.424 122 R N -0.075 120.371 120.500 -0.089 0.000 2.070 122 R HA -0.129 4.211 4.340 0.000 0.000 0.233 122 R C 2.331 178.489 176.300 -0.236 0.000 1.137 122 R CA 1.520 57.544 56.100 -0.128 0.000 0.945 122 R CB -0.382 29.854 30.300 -0.107 0.000 0.845 122 R HN 0.366 nan 8.270 nan 0.000 0.430 123 I N 1.388 121.685 120.570 -0.455 0.000 2.113 123 I HA -0.240 3.930 4.170 0.000 0.000 0.238 123 I C 2.233 178.119 176.117 -0.385 0.000 1.070 123 I CA 1.684 62.671 61.300 -0.522 0.000 1.332 123 I CB -1.097 36.319 38.000 -0.974 0.000 1.044 123 I HN 0.265 nan 8.210 nan 0.000 0.402 124 E N -0.029 119.902 120.200 -0.448 0.000 2.051 124 E HA -0.130 4.220 4.350 0.000 0.000 0.189 124 E C 2.337 178.697 176.600 -0.400 0.000 0.979 124 E CA 1.142 57.248 56.400 -0.490 0.000 0.803 124 E CB -0.189 29.083 29.700 -0.713 0.000 0.761 124 E HN 0.432 nan 8.360 nan 0.000 0.451 125 F N 0.853 120.691 119.950 -0.187 0.000 2.220 125 F HA 0.064 4.591 4.527 0.000 0.000 0.290 125 F C 2.574 178.293 175.800 -0.134 0.000 1.080 125 F CA 0.477 58.381 58.000 -0.160 0.000 1.318 125 F CB -0.032 38.855 39.000 -0.190 0.000 1.063 125 F HN -0.002 nan 8.300 nan 0.000 0.498 126 A N 0.043 122.893 122.820 0.051 0.000 1.898 126 A HA -0.071 4.249 4.320 0.000 0.000 0.214 126 A C 2.089 179.651 177.584 -0.037 0.000 1.183 126 A CA 1.260 53.294 52.037 -0.005 0.000 0.622 126 A CB -0.493 18.492 19.000 -0.024 0.000 0.824 126 A HN 0.283 nan 8.150 nan 0.000 0.444 127 R N -0.631 119.822 120.500 -0.078 0.000 2.055 127 R HA 0.224 4.564 4.340 0.000 0.000 0.221 127 R C 1.631 177.885 176.300 -0.078 0.000 1.154 127 R CA 0.726 56.777 56.100 -0.081 0.000 0.975 127 R CB -0.252 29.981 30.300 -0.113 0.000 0.869 127 R HN 0.418 nan 8.270 nan 0.000 0.437 128 L N 0.565 121.721 121.223 -0.110 0.000 2.552 128 L HA 0.186 4.526 4.340 0.000 0.000 0.227 128 L C 0.864 177.692 176.870 -0.070 0.000 1.146 128 L CA 0.533 55.312 54.840 -0.101 0.000 0.858 128 L CB -0.013 41.959 42.059 -0.145 0.000 0.969 128 L HN 0.640 nan 8.230 nan 0.000 0.451 129 G N 1.365 110.141 108.800 -0.040 0.000 2.341 129 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 129 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 129 G C 0.254 175.178 174.900 0.041 0.000 1.021 129 G CA -0.033 45.073 45.100 0.009 0.000 0.905 129 G HN 0.275 nan 8.290 nan 0.000 0.508 130 L N 0.959 122.208 121.223 0.044 0.000 2.456 130 L HA 0.247 4.587 4.340 0.000 0.000 0.272 130 L C -1.043 175.992 176.870 0.275 0.000 1.189 130 L CA -1.665 53.231 54.840 0.094 0.000 0.846 130 L CB 0.260 42.270 42.059 -0.082 0.000 1.111 130 L HN 0.067 nan 8.230 nan 0.000 0.475 131 P HA 0.001 nan 4.420 nan 0.000 0.263 131 P C -0.837 176.643 177.300 0.299 0.000 1.195 131 P CA -0.086 63.139 63.100 0.208 0.000 0.762 131 P CB 0.418 32.200 31.700 0.137 0.000 0.799 132 K N 5.212 125.648 120.400 0.061 0.000 2.401 132 K HA 0.173 4.493 4.320 0.000 0.000 0.278 132 K C -1.796 174.784 176.600 -0.034 0.000 1.018 132 K CA -1.222 54.975 56.287 -0.150 0.000 0.981 132 K CB -0.030 32.225 32.500 -0.409 0.000 0.933 132 K HN 0.449 nan 8.250 nan 0.000 0.477 133 P HA 0.120 nan 4.420 nan 0.000 0.279 133 P C -0.291 176.934 177.300 -0.124 0.000 1.239 133 P CA -0.339 62.736 63.100 -0.042 0.000 0.789 133 P CB 0.904 32.606 31.700 0.004 0.000 0.933 134 D N 1.307 121.633 120.400 -0.124 0.000 2.117 134 D HA -0.082 4.558 4.640 0.000 0.000 0.197 134 D C 0.044 176.113 176.300 -0.385 0.000 0.987 134 D CA 1.753 55.609 54.000 -0.240 0.000 0.829 134 D CB -0.050 40.666 40.800 -0.139 0.000 0.961 134 D HN 0.486 nan 8.370 nan 0.000 0.460 135 W N 0.376 121.614 121.300 -0.104 0.000 2.883 135 W HA 0.407 5.067 4.660 0.000 0.000 0.335 135 W C -0.489 175.898 176.519 -0.220 0.000 1.083 135 W CA -0.767 56.506 57.345 -0.120 0.000 1.233 135 W CB 1.468 30.897 29.460 -0.052 0.000 1.412 135 W HN -0.395 nan 8.180 nan 0.000 0.490 136 Q N 2.304 122.036 119.800 -0.114 0.000 2.341 136 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 136 Q C -0.979 174.832 176.000 -0.314 0.000 1.013 136 Q CA -0.826 54.651 55.803 -0.544 0.000 0.798 136 Q CB 2.505 30.310 28.738 -1.556 0.000 1.253 136 Q HN 0.211 nan 8.270 nan 0.000 0.457 137 V N 4.038 123.874 119.914 -0.129 0.000 2.328 137 V HA 0.217 4.337 4.120 0.000 0.000 0.278 137 V C -0.480 175.652 176.094 0.063 0.000 1.021 137 V CA -0.700 61.616 62.300 0.027 0.000 0.838 137 V CB 1.078 32.901 31.823 0.000 0.000 0.999 137 V HN 0.576 nan 8.190 nan 0.000 0.447 138 L N 6.752 128.106 121.223 0.218 0.000 2.278 138 L HA 0.473 4.813 4.340 0.000 0.000 0.287 138 L C -0.355 176.529 176.870 0.023 0.000 1.072 138 L CA -0.176 54.742 54.840 0.131 0.000 0.819 138 L CB 1.073 43.262 42.059 0.217 0.000 1.176 138 L HN 0.618 nan 8.230 nan 0.000 0.435 139 L N 6.420 127.619 121.223 -0.041 0.000 2.356 139 L HA 0.551 4.891 4.340 0.000 0.000 0.282 139 L C 0.256 177.104 176.870 -0.035 0.000 1.132 139 L CA -0.101 54.722 54.840 -0.028 0.000 0.923 139 L CB -0.004 42.040 42.059 -0.024 0.000 1.278 139 L HN 0.773 nan 8.230 nan 0.000 0.436 140 A N 5.125 127.934 122.820 -0.019 0.000 2.450 140 A HA 0.608 4.929 4.320 0.000 0.000 0.255 140 A C -0.246 177.334 177.584 -0.006 0.000 1.096 140 A CA 0.269 52.298 52.037 -0.015 0.000 0.778 140 A CB 0.222 19.218 19.000 -0.006 0.000 1.031 140 A HN 1.133 nan 8.150 nan 0.000 0.494 141 V N 0.061 119.974 119.914 -0.000 0.000 3.147 141 V HA 0.760 4.880 4.120 0.000 0.000 0.306 141 V C 0.126 176.225 176.094 0.008 0.000 1.209 141 V CA -0.362 61.942 62.300 0.005 0.000 1.023 141 V CB 1.182 33.011 31.823 0.011 0.000 1.059 141 V HN 1.200 nan 8.190 nan 0.000 0.435 142 S N 1.402 117.107 115.700 0.008 0.000 2.537 142 S HA 0.431 4.901 4.470 0.000 0.000 0.286 142 S C 1.483 176.090 174.600 0.013 0.000 1.299 142 S CA 0.288 58.493 58.200 0.008 0.000 1.067 142 S CB 0.824 64.028 63.200 0.007 0.000 0.864 142 S HN 1.924 nan 8.310 nan 0.000 0.494 143 A N 4.864 127.690 122.820 0.010 0.000 1.933 143 A HA -0.046 4.274 4.320 0.000 0.000 0.218 143 A C 1.916 179.510 177.584 0.017 0.000 1.175 143 A CA 1.791 53.836 52.037 0.013 0.000 0.628 143 A CB -0.760 18.243 19.000 0.004 0.000 0.814 143 A HN 0.863 nan 8.150 nan 0.000 0.444 144 E N -0.165 120.043 120.200 0.013 0.000 2.047 144 E HA -0.107 4.243 4.350 0.000 0.000 0.191 144 E C 1.981 178.592 176.600 0.018 0.000 0.987 144 E CA 0.703 57.112 56.400 0.015 0.000 0.799 144 E CB -0.415 29.292 29.700 0.011 0.000 0.752 144 E HN 0.422 nan 8.360 nan 0.000 0.449 145 L N 0.601 121.834 121.223 0.017 0.000 2.012 145 L HA -0.141 4.199 4.340 0.000 0.000 0.210 145 L C 2.064 178.949 176.870 0.025 0.000 1.073 145 L CA 2.228 57.079 54.840 0.018 0.000 0.748 145 L CB -1.093 40.974 42.059 0.014 0.000 0.891 145 L HN 0.188 nan 8.230 nan 0.000 0.431 146 A N -0.345 122.492 122.820 0.029 0.000 1.902 146 A HA -0.123 4.197 4.320 0.000 0.000 0.217 146 A C 2.354 179.965 177.584 0.046 0.000 1.181 146 A CA 1.615 53.676 52.037 0.040 0.000 0.623 146 A CB -1.264 17.764 19.000 0.047 0.000 0.818 146 A HN 0.516 nan 8.150 nan 0.000 0.443 147 G N -0.570 108.254 108.800 0.041 0.000 2.422 147 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 147 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 147 G C 1.450 176.373 174.900 0.039 0.000 1.146 147 G CA 1.332 46.458 45.100 0.043 0.000 0.769 147 G HN 0.554 nan 8.290 nan 0.000 0.547 148 E N 0.762 120.981 120.200 0.032 0.000 2.106 148 E HA -0.066 4.284 4.350 0.000 0.000 0.192 148 E C 2.624 179.242 176.600 0.031 0.000 0.984 148 E CA 0.655 57.071 56.400 0.028 0.000 0.806 148 E CB -0.147 29.566 29.700 0.022 0.000 0.750 148 E HN 0.207 nan 8.360 nan 0.000 0.458 149 R N 0.174 120.694 120.500 0.033 0.000 2.083 149 R HA -0.068 4.272 4.340 0.000 0.000 0.237 149 R C 2.524 178.849 176.300 0.041 0.000 1.137 149 R CA 1.553 57.674 56.100 0.035 0.000 0.951 149 R CB -1.035 29.288 30.300 0.039 0.000 0.851 149 R HN 0.174 nan 8.270 nan 0.000 0.434 150 S N 0.739 116.468 115.700 0.049 0.000 2.356 150 S HA -0.139 4.331 4.470 0.000 0.000 0.223 150 S C 1.950 176.578 174.600 0.048 0.000 1.032 150 S CA 1.265 59.498 58.200 0.055 0.000 1.005 150 S CB -0.232 63.008 63.200 0.067 0.000 0.867 150 S HN 0.354 nan 8.310 nan 0.000 0.449 151 R N 0.904 121.429 120.500 0.042 0.000 2.115 151 R HA -0.060 4.280 4.340 0.000 0.000 0.230 151 R C 2.260 178.579 176.300 0.031 0.000 1.111 151 R CA 1.296 57.418 56.100 0.036 0.000 0.976 151 R CB -0.504 29.816 30.300 0.032 0.000 0.870 151 R HN 0.446 nan 8.270 nan 0.000 0.445 152 G N -0.424 108.394 108.800 0.029 0.000 2.439 152 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 152 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 152 G C 1.642 176.557 174.900 0.025 0.000 1.199 152 G CA 0.553 45.668 45.100 0.025 0.000 0.807 152 G HN 0.451 nan 8.290 nan 0.000 0.537 153 R N 0.470 120.987 120.500 0.029 0.000 2.421 153 R HA 0.512 4.852 4.340 0.000 0.000 0.208 153 R C 1.934 178.252 176.300 0.030 0.000 1.103 153 R CA 1.902 58.020 56.100 0.029 0.000 1.065 153 R CB -1.056 29.265 30.300 0.035 0.000 0.839 153 R HN 0.631 nan 8.270 nan 0.000 0.480 154 A N -1.863 120.976 122.820 0.031 0.000 2.068 154 A HA 0.382 4.702 4.320 0.000 0.000 0.206 154 A C 2.313 179.911 177.584 0.023 0.000 1.822 154 A CA 0.912 52.968 52.037 0.032 0.000 0.899 154 A CB -0.466 18.560 19.000 0.043 0.000 1.251 154 A HN 0.688 nan 8.150 nan 0.000 0.599 155 Q N -0.193 119.621 119.800 0.023 0.000 2.594 155 Q HA 0.325 4.665 4.340 0.000 0.000 0.219 155 Q C 0.993 177.001 176.000 0.013 0.000 0.980 155 Q CA 1.649 57.462 55.803 0.017 0.000 0.962 155 Q CB -1.669 27.080 28.738 0.018 0.000 0.987 155 Q HN 1.022 nan 8.270 nan 0.000 0.553 162 R N 1.161 121.728 120.500 0.112 0.000 2.389 162 R HA 0.358 4.698 4.340 0.000 0.000 0.295 162 R C -0.189 176.152 176.300 0.069 0.000 1.075 162 R CA 0.007 56.164 56.100 0.094 0.000 1.005 162 R CB 0.498 30.839 30.300 0.069 0.000 0.987 162 R HN 0.872 nan 8.270 nan 0.000 0.452 163 D N 1.477 121.844 120.400 -0.056 0.000 2.414 163 D HA -0.013 4.627 4.640 0.000 0.000 0.259 163 D C 0.551 176.797 176.300 -0.090 0.000 1.269 163 D CA -0.541 53.282 54.000 -0.295 0.000 1.028 163 D CB 0.472 40.917 40.800 -0.590 0.000 1.093 163 D HN 0.213 nan 8.370 nan 0.000 0.545 164 N N -0.893 117.748 118.700 -0.098 0.000 2.205 164 N HA -0.176 4.564 4.740 0.000 0.000 0.186 164 N C 1.456 177.106 175.510 0.232 0.000 1.015 164 N CA 1.077 54.163 53.050 0.060 0.000 0.862 164 N CB -0.423 38.105 38.487 0.069 0.000 0.986 164 N HN 0.422 nan 8.380 nan 0.000 0.429 165 Y N 1.522 121.816 120.300 -0.010 0.000 2.243 165 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 165 Y C 2.257 178.191 175.900 0.056 0.000 1.124 165 Y CA 0.308 58.429 58.100 0.036 0.000 1.159 165 Y CB -0.684 37.779 38.460 0.004 0.000 1.008 165 Y HN 0.167 nan 8.280 nan 0.000 0.527 166 E N -0.147 120.174 120.200 0.201 0.000 2.153 166 E HA -0.173 4.177 4.350 0.000 0.000 0.194 166 E C 2.089 178.751 176.600 0.104 0.000 0.988 166 E CA 0.828 57.309 56.400 0.136 0.000 0.811 166 E CB -0.122 29.634 29.700 0.095 0.000 0.746 166 E HN 0.393 nan 8.360 nan 0.000 0.466 167 R N 0.657 121.213 120.500 0.093 0.000 2.276 167 R HA -0.014 4.326 4.340 0.000 0.000 0.203 167 R C 0.415 176.756 176.300 0.068 0.000 1.017 167 R CA 0.283 56.426 56.100 0.072 0.000 1.010 167 R CB 0.152 30.489 30.300 0.063 0.000 0.900 167 R HN -0.006 nan 8.270 nan 0.000 0.469 168 D N 0.707 121.156 120.400 0.082 0.000 2.483 168 D HA 0.135 4.776 4.640 0.000 0.000 0.220 168 D C 0.754 177.077 176.300 0.038 0.000 1.173 168 D CA -0.128 53.907 54.000 0.057 0.000 0.964 168 D CB 1.030 41.863 40.800 0.055 0.000 1.046 168 D HN 0.107 nan 8.370 nan 0.000 0.517 169 A N 3.855 126.693 122.820 0.032 0.000 1.908 169 A HA -0.197 4.124 4.320 0.000 0.000 0.218 169 A C 1.923 179.506 177.584 -0.001 0.000 1.181 169 A CA 1.249 53.298 52.037 0.021 0.000 0.627 169 A CB -0.187 18.826 19.000 0.021 0.000 0.818 169 A HN 0.596 nan 8.150 nan 0.000 0.445 170 E N -0.901 119.295 120.200 -0.007 0.000 2.106 170 E HA -0.146 4.204 4.350 0.000 0.000 0.192 170 E C 1.963 178.513 176.600 -0.083 0.000 0.984 170 E CA 1.045 57.427 56.400 -0.030 0.000 0.806 170 E CB -0.235 29.462 29.700 -0.004 0.000 0.750 170 E HN 0.545 nan 8.360 nan 0.000 0.458 171 L N 1.413 122.584 121.223 -0.087 0.000 2.012 171 L HA -0.231 4.109 4.340 0.000 0.000 0.210 171 L C 2.139 178.910 176.870 -0.165 0.000 1.073 171 L CA 1.769 56.517 54.840 -0.155 0.000 0.748 171 L CB -0.327 41.654 42.059 -0.129 0.000 0.891 171 L HN 0.001 nan 8.230 nan 0.000 0.431 172 Q N -0.480 119.274 119.800 -0.078 0.000 2.124 172 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 172 Q C 2.276 178.220 176.000 -0.092 0.000 0.977 172 Q CA 1.939 57.706 55.803 -0.060 0.000 0.850 172 Q CB -0.415 28.339 28.738 0.025 0.000 0.901 172 Q HN 0.668 nan 8.270 nan 0.000 0.429 173 Q N 0.866 120.620 119.800 -0.077 0.000 2.046 173 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 173 Q C 1.942 177.874 176.000 -0.113 0.000 0.975 173 Q CA 1.465 57.226 55.803 -0.071 0.000 0.836 173 Q CB 0.025 28.733 28.738 -0.050 0.000 0.896 173 Q HN 0.242 nan 8.270 nan 0.000 0.428 174 R N -0.963 119.440 120.500 -0.162 0.000 2.115 174 R HA -0.034 4.306 4.340 0.000 0.000 0.230 174 R C 2.214 178.354 176.300 -0.266 0.000 1.111 174 R CA 1.559 57.535 56.100 -0.206 0.000 0.976 174 R CB -0.259 29.881 30.300 -0.267 0.000 0.870 174 R HN 0.291 nan 8.270 nan 0.000 0.445 175 T N -0.018 114.331 114.554 -0.341 0.000 2.777 175 T HA -0.095 4.255 4.350 0.000 0.000 0.266 175 T C 1.924 176.438 174.700 -0.310 0.000 1.040 175 T CA 1.465 63.252 62.100 -0.522 0.000 1.141 175 T CB -0.420 67.935 68.868 -0.856 0.000 0.868 175 T HN 0.502 nan 8.240 nan 0.000 0.444 176 G N 1.049 109.777 108.800 -0.120 0.000 2.422 176 G HA2 -0.051 3.909 3.960 0.000 0.000 0.218 176 G HA3 -0.051 3.909 3.960 0.000 0.000 0.218 176 G C 1.777 176.673 174.900 -0.008 0.000 1.146 176 G CA 0.883 46.003 45.100 0.033 0.000 0.769 176 G HN 0.583 nan 8.290 nan 0.000 0.547 177 A N -0.016 122.755 122.820 -0.082 0.000 1.929 177 A HA 0.185 4.505 4.320 0.000 0.000 0.216 177 A C 2.548 180.058 177.584 -0.123 0.000 1.176 177 A CA 1.583 53.566 52.037 -0.089 0.000 0.628 177 A CB -0.367 18.576 19.000 -0.094 0.000 0.816 177 A HN 0.237 nan 8.150 nan 0.000 0.444 178 V N -1.611 118.189 119.914 -0.191 0.000 2.453 178 V HA -0.245 3.875 4.120 0.000 0.000 0.247 178 V C 2.241 178.192 176.094 -0.238 0.000 1.048 178 V CA 1.542 63.694 62.300 -0.248 0.000 1.049 178 V CB -1.077 30.538 31.823 -0.347 0.000 0.672 178 V HN 0.679 nan 8.190 nan 0.000 0.457 179 Y N 0.589 120.730 120.300 -0.264 0.000 2.128 179 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 179 Y C 2.595 178.282 175.900 -0.354 0.000 1.154 179 Y CA 1.196 59.131 58.100 -0.276 0.000 1.149 179 Y CB -0.259 38.114 38.460 -0.146 0.000 0.976 179 Y HN 0.258 nan 8.280 nan 0.000 0.505 180 A N 0.085 122.863 122.820 -0.069 0.000 1.933 180 A HA -0.215 4.105 4.320 0.000 0.000 0.218 180 A C 1.939 179.409 177.584 -0.190 0.000 1.175 180 A CA 1.878 53.838 52.037 -0.128 0.000 0.628 180 A CB -0.526 18.431 19.000 -0.072 0.000 0.814 180 A HN 0.538 nan 8.150 nan 0.000 0.444 181 E N -0.162 119.927 120.200 -0.185 0.000 2.072 181 E HA -0.090 4.261 4.350 0.000 0.000 0.190 181 E C 1.968 178.425 176.600 -0.240 0.000 0.982 181 E CA 0.891 57.188 56.400 -0.172 0.000 0.803 181 E CB -0.274 29.341 29.700 -0.141 0.000 0.755 181 E HN 0.621 nan 8.360 nan 0.000 0.453 182 L N 0.802 121.809 121.223 -0.360 0.000 2.012 182 L HA -0.212 4.128 4.340 0.000 0.000 0.210 182 L C 2.674 179.069 176.870 -0.791 0.000 1.073 182 L CA 1.203 55.772 54.840 -0.452 0.000 0.748 182 L CB -0.603 41.129 42.059 -0.546 0.000 0.891 182 L HN 0.148 nan 8.230 nan 0.000 0.431 183 A N 0.015 122.112 122.820 -1.204 0.000 1.902 183 A HA -0.179 4.141 4.320 0.000 0.000 0.217 183 A C 2.530 179.875 177.584 -0.399 0.000 1.181 183 A CA 1.789 53.108 52.037 -1.197 0.000 0.623 183 A CB -0.734 17.900 19.000 -0.610 0.000 0.818 183 A HN 0.422 nan 8.150 nan 0.000 0.443 184 A N 0.204 122.872 122.820 -0.253 0.000 1.933 184 A HA -0.202 4.119 4.320 0.000 0.000 0.218 184 A C 2.079 179.635 177.584 -0.047 0.000 1.175 184 A CA 1.694 53.673 52.037 -0.097 0.000 0.628 184 A CB -0.577 18.375 19.000 -0.080 0.000 0.814 184 A HN 0.801 nan 8.150 nan 0.000 0.444 185 Q N -1.526 118.241 119.800 -0.056 0.000 2.280 185 Q HA 0.381 4.722 4.340 0.000 0.000 0.201 185 Q C 0.808 176.861 176.000 0.088 0.000 0.890 185 Q CA 0.397 56.215 55.803 0.027 0.000 0.947 185 Q CB -0.326 28.445 28.738 0.054 0.000 1.081 185 Q HN 0.874 nan 8.270 nan 0.000 0.502 186 G N 1.834 110.691 108.800 0.096 0.000 2.314 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 186 G C -0.605 174.519 174.900 0.374 0.000 1.059 186 G CA 0.126 45.398 45.100 0.288 0.000 0.982 186 G HN 0.630 nan 8.290 nan 0.000 0.505 187 W N 0.158 121.585 121.300 0.212 0.000 2.381 187 W HA 0.421 5.081 4.660 0.000 0.000 0.321 187 W C 1.285 178.072 176.519 0.446 0.000 1.407 187 W CA 1.014 58.523 57.345 0.272 0.000 1.274 187 W CB 0.300 29.881 29.460 0.201 0.000 1.310 187 W HN 1.373 nan 8.180 nan 0.000 0.551 188 G N 3.321 111.999 108.800 -0.203 0.000 2.184 188 G HA2 0.071 4.031 3.960 0.000 0.000 0.264 188 G HA3 0.071 4.031 3.960 0.000 0.000 0.264 188 G C 0.452 175.234 174.900 -0.196 0.000 0.975 188 G CA 0.151 45.039 45.100 -0.353 0.000 0.642 188 G HN 1.860 nan 8.290 nan 0.000 0.536 189 G N -2.335 106.467 108.800 0.002 0.000 2.340 189 G HA2 0.631 4.591 3.960 0.000 0.000 0.282 189 G HA3 0.631 4.591 3.960 0.000 0.000 0.282 189 G C -0.280 174.673 174.900 0.088 0.000 1.312 189 G CA 0.769 45.835 45.100 -0.057 0.000 0.942 189 G HN 1.948 nan 8.290 nan 0.000 0.495 190 R N -1.422 119.029 120.500 -0.081 0.000 2.442 190 R HA 0.571 4.911 4.340 0.000 0.000 0.291 190 R C -0.378 176.025 176.300 0.170 0.000 1.069 190 R CA 0.400 56.488 56.100 -0.020 0.000 1.022 190 R CB -0.076 29.956 30.300 -0.447 0.000 0.976 190 R HN 0.827 nan 8.270 nan 0.000 0.443 191 W N 0.747 122.173 121.300 0.210 0.000 2.655 191 W HA 0.750 5.410 4.660 0.000 0.000 0.358 191 W C -0.151 176.568 176.519 0.334 0.000 1.100 191 W CA -0.663 56.852 57.345 0.283 0.000 1.195 191 W CB 1.741 31.319 29.460 0.198 0.000 1.403 191 W HN 0.500 nan 8.180 nan 0.000 0.589 192 L N 1.864 123.393 121.223 0.510 0.000 2.470 192 L HA 0.537 4.877 4.340 0.000 0.000 0.268 192 L C -1.317 175.695 176.870 0.236 0.000 0.964 192 L CA -0.956 54.055 54.840 0.284 0.000 0.839 192 L CB 1.791 43.899 42.059 0.082 0.000 1.276 192 L HN 0.054 nan 8.230 nan 0.000 0.403 193 V N 4.917 124.929 119.914 0.165 0.000 2.370 193 V HA 0.522 4.642 4.120 0.000 0.000 0.283 193 V C -0.061 176.063 176.094 0.050 0.000 1.023 193 V CA -0.533 61.836 62.300 0.114 0.000 0.857 193 V CB 1.625 33.498 31.823 0.084 0.000 0.985 193 V HN 0.500 nan 8.190 nan 0.000 0.443 194 V N 2.480 122.411 119.914 0.029 0.000 3.074 194 V HA 1.076 5.196 4.120 0.000 0.000 0.314 194 V C 0.259 176.350 176.094 -0.005 0.000 1.117 194 V CA -0.338 61.961 62.300 -0.001 0.000 1.014 194 V CB 1.868 33.677 31.823 -0.023 0.000 1.057 194 V HN 0.839 nan 8.190 nan 0.000 0.438 195 G N -0.381 108.411 108.800 -0.012 0.000 2.552 195 G HA2 0.631 4.592 3.960 0.000 0.000 0.324 195 G HA3 0.631 4.592 3.960 0.000 0.000 0.324 195 G C 0.782 175.672 174.900 -0.016 0.000 1.217 195 G CA -0.314 44.779 45.100 -0.011 0.000 0.989 195 G HN 1.485 nan 8.290 nan 0.000 0.490 196 A N 0.248 123.061 122.820 -0.012 0.000 1.883 196 A HA -0.074 4.246 4.320 0.000 0.000 0.217 196 A C 1.795 179.368 177.584 -0.018 0.000 1.186 196 A CA 2.251 54.281 52.037 -0.013 0.000 0.624 196 A CB -0.515 18.481 19.000 -0.007 0.000 0.822 196 A HN 0.631 nan 8.150 nan 0.000 0.444 197 D N -0.171 120.219 120.400 -0.018 0.000 2.332 197 D HA 0.089 4.729 4.640 0.000 0.000 0.244 197 D C 0.520 176.802 176.300 -0.029 0.000 1.136 197 D CA 0.082 54.069 54.000 -0.021 0.000 0.884 197 D CB -1.184 39.606 40.800 -0.017 0.000 0.906 197 D HN 0.187 nan 8.370 nan 0.000 0.520 198 V N 0.740 120.634 119.914 -0.034 0.000 2.901 198 V HA -0.038 4.082 4.120 0.000 0.000 0.307 198 V C -0.089 175.971 176.094 -0.057 0.000 1.084 198 V CA -0.173 62.099 62.300 -0.046 0.000 1.184 198 V CB 0.747 32.538 31.823 -0.052 0.000 0.941 198 V HN 0.128 nan 8.190 nan 0.000 0.493 199 D N 6.588 126.949 120.400 -0.065 0.000 2.325 199 D HA 0.347 4.987 4.640 0.000 0.000 0.251 199 D C -1.659 174.577 176.300 -0.105 0.000 1.196 199 D CA -1.476 52.480 54.000 -0.074 0.000 0.866 199 D CB 1.772 42.532 40.800 -0.066 0.000 1.101 199 D HN 0.361 nan 8.370 nan 0.000 0.476 200 P HA -0.073 nan 4.420 nan 0.000 0.215 200 P C 1.401 178.578 177.300 -0.206 0.000 1.157 200 P CA 1.254 64.257 63.100 -0.163 0.000 0.868 200 P CB 0.071 31.691 31.700 -0.134 0.000 0.788 201 G N -0.496 108.212 108.800 -0.154 0.000 2.491 201 G HA2 -0.347 3.614 3.960 0.000 0.000 0.218 201 G HA3 -0.347 3.614 3.960 0.000 0.000 0.218 201 G C 1.928 176.735 174.900 -0.154 0.000 1.180 201 G CA 1.102 46.114 45.100 -0.147 0.000 0.774 201 G HN 0.197 nan 8.290 nan 0.000 0.562 202 R N -0.297 120.126 120.500 -0.127 0.000 2.090 202 R HA 0.102 4.442 4.340 0.000 0.000 0.228 202 R C 2.685 178.890 176.300 -0.158 0.000 1.110 202 R CA 1.388 57.418 56.100 -0.116 0.000 0.973 202 R CB -1.032 29.217 30.300 -0.086 0.000 0.869 202 R HN 0.419 nan 8.270 nan 0.000 0.440 203 L N 0.922 122.032 121.223 -0.189 0.000 2.013 203 L HA 0.025 4.365 4.340 0.000 0.000 0.212 203 L C 2.504 179.186 176.870 -0.314 0.000 1.073 203 L CA 2.596 57.296 54.840 -0.233 0.000 0.753 203 L CB -1.195 40.730 42.059 -0.224 0.000 0.890 203 L HN 0.369 nan 8.230 nan 0.000 0.432 204 A N -0.782 121.776 122.820 -0.437 0.000 1.933 204 A HA -0.046 4.275 4.320 0.000 0.000 0.218 204 A C 2.407 179.864 177.584 -0.212 0.000 1.175 204 A CA 1.677 53.318 52.037 -0.659 0.000 0.628 204 A CB -1.087 17.320 19.000 -0.988 0.000 0.814 204 A HN 0.584 nan 8.150 nan 0.000 0.444 205 A N -1.070 121.654 122.820 -0.159 0.000 2.015 205 A HA -0.008 4.312 4.320 0.000 0.000 0.219 205 A C 2.235 179.788 177.584 -0.052 0.000 1.163 205 A CA 2.077 54.078 52.037 -0.061 0.000 0.646 205 A CB -0.910 18.054 19.000 -0.060 0.000 0.806 205 A HN 0.430 nan 8.150 nan 0.000 0.448 206 T N 0.289 114.771 114.554 -0.121 0.000 2.851 206 T HA 0.022 4.372 4.350 0.000 0.000 0.262 206 T C 1.796 176.352 174.700 -0.240 0.000 1.043 206 T CA 1.269 63.278 62.100 -0.152 0.000 1.140 206 T CB -0.290 68.453 68.868 -0.209 0.000 0.872 206 T HN 0.355 nan 8.240 nan 0.000 0.446 207 L N 0.122 121.135 121.223 -0.349 0.000 2.109 207 L HA 0.081 4.421 4.340 0.000 0.000 0.207 207 L C 2.533 179.424 176.870 0.036 0.000 1.086 207 L CA 1.171 55.677 54.840 -0.556 0.000 0.760 207 L CB -0.403 41.415 42.059 -0.402 0.000 0.910 207 L HN 0.281 nan 8.230 nan 0.000 0.437 208 A N -1.312 121.603 122.820 0.158 0.000 1.949 208 A HA 0.753 5.073 4.320 0.000 0.000 0.200 208 A C -1.822 175.848 177.584 0.143 0.000 2.254 208 A CA 0.760 52.922 52.037 0.208 0.000 1.206 208 A CB -0.195 18.969 19.000 0.273 0.000 1.110 208 A HN 0.194 nan 8.150 nan 0.000 0.628 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 nan 63.100 nan 0.000 0.800 209 P CB 0.000 nan 31.700 nan 0.000 0.726