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 1t3h_1_B DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAIA DATA SEQUENCE DHFGANXIAA DGTLQRRALR ERIFANPEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQEKPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.367 176.300 0.112 0.000 0.893 2 R CA 0.000 56.226 56.100 0.210 0.000 0.921 2 R CB 0.000 30.343 30.300 0.071 0.000 0.687 3 Y N 2.284 122.436 120.300 -0.246 0.000 2.411 3 Y HA 0.339 4.878 4.550 -0.017 0.000 0.333 3 Y C 0.219 175.933 175.900 -0.309 0.000 1.186 3 Y CA 0.237 57.920 58.100 -0.695 0.000 1.381 3 Y CB 0.687 38.697 38.460 -0.751 0.000 1.273 3 Y HN 0.454 nan 8.280 nan 0.000 0.546 4 I N 6.720 126.887 120.570 -0.672 0.000 2.405 4 I HA 0.214 4.373 4.170 -0.017 0.000 0.280 4 I C -1.158 174.726 176.117 -0.388 0.000 1.027 4 I CA -0.746 60.326 61.300 -0.380 0.000 1.161 4 I CB 1.031 38.845 38.000 -0.310 0.000 1.300 4 I HN 0.237 nan 8.210 nan 0.000 0.463 5 V N 5.753 125.523 119.914 -0.240 0.000 2.406 5 V HA 0.507 4.616 4.120 -0.017 0.000 0.272 5 V C 0.643 176.672 176.094 -0.108 0.000 1.043 5 V CA -0.434 61.677 62.300 -0.314 0.000 0.915 5 V CB 1.368 32.838 31.823 -0.587 0.000 0.988 5 V HN 0.780 nan 8.190 nan 0.000 0.466 6 A N 5.819 128.604 122.820 -0.058 0.000 2.301 6 A HA 0.787 5.097 4.320 -0.017 0.000 0.312 6 A C -0.822 176.717 177.584 -0.076 0.000 1.182 6 A CA -0.394 51.645 52.037 0.003 0.000 0.826 6 A CB 0.879 19.889 19.000 0.017 0.000 1.134 6 A HN 0.772 nan 8.150 nan 0.000 0.501 7 L N 2.200 123.368 121.223 -0.092 0.000 2.346 7 L HA 0.877 5.207 4.340 -0.017 0.000 0.276 7 L C -0.018 176.800 176.870 -0.088 0.000 1.006 7 L CA 0.425 55.229 54.840 -0.059 0.000 0.817 7 L CB 2.051 44.096 42.059 -0.023 0.000 1.272 7 L HN 0.819 nan 8.230 nan 0.000 0.421 8 T N 2.367 116.891 114.554 -0.051 0.000 2.739 8 T HA 0.884 5.224 4.350 -0.017 0.000 0.303 8 T C -1.046 173.641 174.700 -0.022 0.000 1.389 8 T CA -0.108 61.956 62.100 -0.060 0.000 1.001 8 T CB 1.416 70.232 68.868 -0.086 0.000 1.436 8 T HN 1.198 nan 8.240 nan 0.000 0.500 9 G N -0.269 108.517 108.800 -0.023 0.000 2.377 9 G HA2 0.515 4.464 3.960 -0.017 0.000 0.297 9 G HA3 0.515 4.464 3.960 -0.017 0.000 0.297 9 G C -0.065 174.828 174.900 -0.011 0.000 1.547 9 G CA 0.068 45.163 45.100 -0.008 0.000 0.833 9 G HN 0.964 nan 8.290 nan 0.000 0.583 10 G N -0.834 107.962 108.800 -0.007 0.000 2.647 10 G HA2 0.445 4.394 3.960 -0.017 0.000 0.271 10 G HA3 0.445 4.394 3.960 -0.017 0.000 0.271 10 G C 0.519 175.416 174.900 -0.004 0.000 1.300 10 G CA -0.286 44.809 45.100 -0.007 0.000 0.997 10 G HN 1.099 nan 8.290 nan 0.000 0.533 11 I N -0.148 120.420 120.570 -0.004 0.000 2.648 11 I HA 0.345 4.505 4.170 -0.017 0.000 0.284 11 I C 1.425 177.546 176.117 0.006 0.000 1.153 11 I CA 1.445 62.746 61.300 0.001 0.000 1.426 11 I CB 0.547 38.547 38.000 -0.001 0.000 1.381 11 I HN 1.024 nan 8.210 nan 0.000 0.571 12 G N 3.939 112.746 108.800 0.011 0.000 2.148 12 G HA2 -0.322 3.627 3.960 -0.017 0.000 0.254 12 G HA3 -0.322 3.627 3.960 -0.017 0.000 0.254 12 G C 0.720 175.628 174.900 0.013 0.000 0.981 12 G CA 0.641 45.749 45.100 0.014 0.000 0.670 12 G HN 0.880 nan 8.290 nan 0.000 0.528 13 S N -0.778 114.930 115.700 0.013 0.000 2.524 13 S HA 0.439 4.899 4.470 -0.017 0.000 0.216 13 S C 1.922 176.535 174.600 0.022 0.000 0.987 13 S CA 1.081 59.291 58.200 0.016 0.000 0.909 13 S CB 0.471 63.679 63.200 0.015 0.000 0.781 13 S HN 2.301 nan 8.310 nan 0.000 0.521 14 G N 1.763 110.576 108.800 0.023 0.000 2.204 14 G HA2 -0.242 3.707 3.960 -0.017 0.000 0.244 14 G HA3 -0.242 3.707 3.960 -0.017 0.000 0.244 14 G C 0.499 175.422 174.900 0.039 0.000 1.062 14 G CA 0.302 45.418 45.100 0.028 0.000 0.798 14 G HN 0.473 nan 8.290 nan 0.000 0.496 15 K N 0.181 120.603 120.400 0.036 0.000 2.009 15 K HA -0.081 4.229 4.320 -0.017 0.000 0.210 15 K C 2.691 179.326 176.600 0.059 0.000 1.049 15 K CA 1.779 58.094 56.287 0.046 0.000 0.929 15 K CB -0.247 32.267 32.500 0.023 0.000 0.714 15 K HN 0.370 nan 8.250 nan 0.000 0.440 16 S N 0.469 116.195 115.700 0.044 0.000 2.419 16 S HA -0.142 4.318 4.470 -0.017 0.000 0.235 16 S C 1.890 176.523 174.600 0.054 0.000 1.019 16 S CA 1.737 59.965 58.200 0.047 0.000 0.982 16 S CB -0.403 62.817 63.200 0.034 0.000 0.789 16 S HN 0.376 nan 8.310 nan 0.000 0.490 17 T N 1.824 116.407 114.554 0.049 0.000 2.770 17 T HA 0.005 4.344 4.350 -0.017 0.000 0.263 17 T C 1.984 176.720 174.700 0.059 0.000 1.039 17 T CA 1.050 63.175 62.100 0.042 0.000 1.142 17 T CB -0.422 68.464 68.868 0.030 0.000 0.868 17 T HN 0.222 nan 8.240 nan 0.000 0.435 18 V N 1.807 121.775 119.914 0.090 0.000 2.427 18 V HA -0.126 3.983 4.120 -0.017 0.000 0.248 18 V C 2.898 179.145 176.094 0.255 0.000 1.051 18 V CA 1.577 63.966 62.300 0.148 0.000 1.048 18 V CB -1.201 30.741 31.823 0.199 0.000 0.666 18 V HN 0.525 nan 8.190 nan 0.000 0.456 19 A N 0.566 123.517 122.820 0.218 0.000 1.877 19 A HA -0.229 4.081 4.320 -0.017 0.000 0.216 19 A C 2.059 179.759 177.584 0.193 0.000 1.186 19 A CA 2.025 54.206 52.037 0.239 0.000 0.620 19 A CB -0.722 18.361 19.000 0.137 0.000 0.822 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 N N 0.603 119.368 118.700 0.108 0.000 2.149 20 N HA -0.140 4.589 4.740 -0.017 0.000 0.188 20 N C 1.770 177.304 175.510 0.040 0.000 1.019 20 N CA 1.557 54.647 53.050 0.065 0.000 0.857 20 N CB -0.587 37.922 38.487 0.036 0.000 0.997 20 N HN 0.500 nan 8.380 nan 0.000 0.426 21 A N -0.049 122.779 122.820 0.013 0.000 1.933 21 A HA -0.059 4.251 4.320 -0.017 0.000 0.218 21 A C 1.955 179.444 177.584 -0.158 0.000 1.175 21 A CA 0.886 52.863 52.037 -0.100 0.000 0.628 21 A CB -0.710 18.184 19.000 -0.176 0.000 0.814 21 A HN 0.174 nan 8.150 nan 0.000 0.444 22 F N -0.009 119.949 119.950 0.013 0.000 2.206 22 F HA 0.020 4.537 4.527 -0.016 0.000 0.298 22 F C 2.751 178.526 175.800 -0.041 0.000 1.090 22 F CA 0.836 58.842 58.000 0.010 0.000 1.323 22 F CB -0.470 38.593 39.000 0.104 0.000 1.028 22 F HN 0.250 nan 8.300 nan 0.000 0.492 23 A N -0.041 122.870 122.820 0.152 0.000 1.902 23 A HA -0.198 4.112 4.320 -0.017 0.000 0.217 23 A C 1.904 179.496 177.584 0.012 0.000 1.181 23 A CA 2.036 54.113 52.037 0.067 0.000 0.623 23 A CB -0.852 18.183 19.000 0.059 0.000 0.818 23 A HN 0.266 nan 8.150 nan 0.000 0.443 24 D N -0.182 120.211 120.400 -0.011 0.000 2.265 24 D HA -0.085 4.545 4.640 -0.017 0.000 0.208 24 D C 1.381 177.640 176.300 -0.069 0.000 0.977 24 D CA 0.806 54.783 54.000 -0.038 0.000 0.871 24 D CB -0.208 40.562 40.800 -0.051 0.000 0.925 24 D HN 0.457 nan 8.370 nan 0.000 0.485 25 L N -0.716 120.440 121.223 -0.111 0.000 2.611 25 L HA 0.204 4.533 4.340 -0.017 0.000 0.229 25 L C 1.324 178.131 176.870 -0.106 0.000 1.137 25 L CA 0.151 54.871 54.840 -0.199 0.000 0.901 25 L CB 0.092 41.849 42.059 -0.502 0.000 1.098 25 L HN 0.093 nan 8.230 nan 0.000 0.456 26 G N 0.321 109.098 108.800 -0.039 0.000 2.143 26 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.249 26 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.249 26 G C 0.198 175.086 174.900 -0.019 0.000 0.981 26 G CA -0.376 44.717 45.100 -0.011 0.000 0.665 26 G HN 0.150 nan 8.290 nan 0.000 0.528 27 I N 0.939 121.494 120.570 -0.024 0.000 2.396 27 I HA 0.262 4.422 4.170 -0.017 0.000 0.292 27 I C 0.419 176.504 176.117 -0.054 0.000 0.999 27 I CA -1.276 59.963 61.300 -0.102 0.000 1.310 27 I CB 0.801 38.712 38.000 -0.147 0.000 1.404 27 I HN 0.017 nan 8.210 nan 0.000 0.496 28 N N 4.263 122.914 118.700 -0.081 0.000 2.475 28 N HA 0.195 4.924 4.740 -0.017 0.000 0.267 28 N C -0.525 174.975 175.510 -0.017 0.000 1.169 28 N CA -0.032 52.995 53.050 -0.038 0.000 0.947 28 N CB 0.867 39.326 38.487 -0.046 0.000 1.061 28 N HN 0.278 nan 8.380 nan 0.000 0.466 29 V N 3.941 123.866 119.914 0.019 0.000 2.398 29 V HA 0.385 4.494 4.120 -0.017 0.000 0.286 29 V C 0.193 176.323 176.094 0.060 0.000 1.026 29 V CA -0.575 61.754 62.300 0.048 0.000 0.868 29 V CB 0.928 32.792 31.823 0.067 0.000 0.982 29 V HN 0.557 nan 8.190 nan 0.000 0.443 30 I N 4.018 124.649 120.570 0.101 0.000 2.464 30 I HA 0.308 4.467 4.170 -0.017 0.000 0.277 30 I C -0.392 175.867 176.117 0.237 0.000 1.040 30 I CA -0.277 61.105 61.300 0.136 0.000 1.153 30 I CB 1.258 39.310 38.000 0.087 0.000 1.274 30 I HN 0.537 nan 8.210 nan 0.000 0.469 31 D N 4.651 125.140 120.400 0.148 0.000 2.277 31 D HA 0.258 4.887 4.640 -0.017 0.000 0.249 31 D C 0.975 177.348 176.300 0.121 0.000 1.134 31 D CA 0.054 54.120 54.000 0.111 0.000 0.863 31 D CB 2.177 43.015 40.800 0.064 0.000 1.143 31 D HN 0.637 nan 8.370 nan 0.000 0.458 32 A N 4.421 127.292 122.820 0.085 0.000 1.978 32 A HA -0.201 4.108 4.320 -0.017 0.000 0.220 32 A C 1.600 179.215 177.584 0.051 0.000 1.170 32 A CA 1.370 53.458 52.037 0.086 0.000 0.636 32 A CB -0.029 18.949 19.000 -0.035 0.000 0.810 32 A HN 0.609 nan 8.150 nan 0.000 0.448 33 D N -0.143 120.274 120.400 0.027 0.000 2.123 33 D HA -0.054 4.575 4.640 -0.017 0.000 0.200 33 D C 1.918 178.239 176.300 0.034 0.000 0.976 33 D CA 1.051 55.065 54.000 0.024 0.000 0.831 33 D CB -0.300 40.508 40.800 0.015 0.000 0.974 33 D HN 0.513 nan 8.370 nan 0.000 0.469 34 I N 1.080 121.675 120.570 0.042 0.000 2.226 34 I HA -0.214 3.945 4.170 -0.017 0.000 0.245 34 I C 2.451 178.596 176.117 0.046 0.000 1.100 34 I CA 0.733 62.059 61.300 0.042 0.000 1.374 34 I CB -0.084 37.944 38.000 0.046 0.000 1.057 34 I HN -0.071 nan 8.210 nan 0.000 0.413 35 I N 0.686 121.291 120.570 0.059 0.000 2.286 35 I HA -0.265 3.894 4.170 -0.017 0.000 0.248 35 I C 2.708 178.850 176.117 0.041 0.000 1.115 35 I CA 1.253 62.587 61.300 0.056 0.000 1.392 35 I CB -0.428 37.619 38.000 0.079 0.000 1.065 35 I HN 0.174 nan 8.210 nan 0.000 0.418 36 A N 0.574 123.418 122.820 0.040 0.000 2.015 36 A HA -0.145 4.164 4.320 -0.017 0.000 0.219 36 A C 2.358 179.960 177.584 0.030 0.000 1.163 36 A CA 1.224 53.279 52.037 0.031 0.000 0.646 36 A CB -0.426 18.591 19.000 0.029 0.000 0.806 36 A HN 0.329 nan 8.150 nan 0.000 0.448 37 R N -0.914 119.605 120.500 0.031 0.000 2.100 37 R HA -0.021 4.309 4.340 -0.017 0.000 0.220 37 R C 2.324 178.641 176.300 0.028 0.000 1.091 37 R CA 1.158 57.275 56.100 0.029 0.000 0.986 37 R CB -0.197 30.120 30.300 0.028 0.000 0.888 37 R HN 0.654 nan 8.270 nan 0.000 0.444 38 Q N 0.327 120.144 119.800 0.028 0.000 2.124 38 Q HA -0.105 4.225 4.340 -0.017 0.000 0.202 38 Q C 2.017 178.027 176.000 0.017 0.000 0.977 38 Q CA 1.693 57.511 55.803 0.024 0.000 0.850 38 Q CB -0.008 28.746 28.738 0.027 0.000 0.901 38 Q HN 0.294 nan 8.270 nan 0.000 0.429 39 V N -1.576 118.348 119.914 0.016 0.000 3.444 39 V HA -0.028 4.082 4.120 -0.017 0.000 0.271 39 V C 1.512 177.620 176.094 0.023 0.000 1.188 39 V CA 0.930 63.236 62.300 0.009 0.000 1.168 39 V CB -0.468 31.356 31.823 0.002 0.000 0.810 39 V HN 0.276 nan 8.190 nan 0.000 0.500 40 V N -3.423 116.511 119.914 0.032 0.000 3.253 40 V HA 0.446 4.556 4.120 -0.017 0.000 0.320 40 V C 0.626 176.747 176.094 0.044 0.000 1.442 40 V CA -0.666 61.662 62.300 0.046 0.000 1.097 40 V CB -0.767 31.087 31.823 0.052 0.000 1.008 40 V HN 0.494 nan 8.190 nan 0.000 0.463 41 E N 2.020 122.241 120.200 0.034 0.000 2.425 41 E HA 0.209 4.549 4.350 -0.017 0.000 0.258 41 E C -2.377 174.245 176.600 0.037 0.000 1.151 41 E CA -1.501 54.918 56.400 0.032 0.000 0.958 41 E CB -0.039 29.676 29.700 0.024 0.000 0.968 41 E HN 0.278 nan 8.360 nan 0.000 0.451 42 P HA -0.062 nan 4.420 nan 0.000 0.264 42 P C 0.481 177.802 177.300 0.036 0.000 1.183 42 P CA 1.268 64.391 63.100 0.039 0.000 0.763 42 P CB 0.449 32.168 31.700 0.032 0.000 0.807 43 G N 1.824 110.651 108.800 0.044 0.000 2.253 43 G HA2 -0.242 3.708 3.960 -0.017 0.000 0.251 43 G HA3 -0.242 3.708 3.960 -0.017 0.000 0.251 43 G C 0.491 175.410 174.900 0.031 0.000 0.998 43 G CA 0.048 45.168 45.100 0.033 0.000 0.621 43 G HN 0.855 nan 8.290 nan 0.000 0.524 44 A N 0.916 123.758 122.820 0.037 0.000 2.407 44 A HA 0.657 4.967 4.320 -0.017 0.000 0.248 44 A C -0.234 177.383 177.584 0.055 0.000 1.082 44 A CA 0.023 52.079 52.037 0.032 0.000 0.785 44 A CB 0.535 19.552 19.000 0.029 0.000 1.020 44 A HN 0.129 nan 8.150 nan 0.000 0.489 45 P HA -0.129 nan 4.420 nan 0.000 0.217 45 P C 1.651 179.018 177.300 0.111 0.000 1.150 45 P CA 1.984 65.123 63.100 0.065 0.000 0.832 45 P CB 0.159 31.875 31.700 0.027 0.000 0.787 46 A N -0.409 122.458 122.820 0.079 0.000 1.908 46 A HA -0.207 4.103 4.320 -0.017 0.000 0.218 46 A C 2.125 179.793 177.584 0.139 0.000 1.181 46 A CA 1.557 53.649 52.037 0.091 0.000 0.627 46 A CB -1.671 17.361 19.000 0.054 0.000 0.818 46 A HN 0.154 nan 8.150 nan 0.000 0.445 47 L N -0.615 120.683 121.223 0.125 0.000 1.990 47 L HA -0.228 4.102 4.340 -0.017 0.000 0.213 47 L C 2.369 179.336 176.870 0.161 0.000 1.072 47 L CA 3.013 57.932 54.840 0.132 0.000 0.755 47 L CB -1.021 41.101 42.059 0.105 0.000 0.889 47 L HN 0.645 nan 8.230 nan 0.000 0.432 48 H N -0.605 118.518 119.070 0.089 0.000 2.319 48 H HA -0.112 4.435 4.556 -0.015 0.000 0.299 48 H C 2.034 177.439 175.328 0.128 0.000 1.092 48 H CA 1.964 58.066 56.048 0.090 0.000 1.302 48 H CB -0.162 29.640 29.762 0.066 0.000 1.373 48 H HN 0.459 nan 8.280 nan 0.000 0.497 49 A N 0.640 123.603 122.820 0.238 0.000 2.019 49 A HA -0.105 4.205 4.320 -0.017 0.000 0.219 49 A C 2.107 179.878 177.584 0.312 0.000 1.164 49 A CA 1.493 53.684 52.037 0.256 0.000 0.644 49 A CB -0.437 18.727 19.000 0.273 0.000 0.805 49 A HN 0.481 nan 8.150 nan 0.000 0.449 50 I N -0.336 120.413 120.570 0.298 0.000 2.406 50 I HA -0.105 4.054 4.170 -0.017 0.000 0.249 50 I C 2.801 179.085 176.117 0.279 0.000 1.122 50 I CA 1.138 62.679 61.300 0.402 0.000 1.431 50 I CB -1.687 36.523 38.000 0.349 0.000 1.087 50 I HN 0.323 nan 8.210 nan 0.000 0.424 51 A N 0.593 123.482 122.820 0.116 0.000 1.969 51 A HA -0.236 4.074 4.320 -0.017 0.000 0.218 51 A C 2.100 179.655 177.584 -0.049 0.000 1.169 51 A CA 1.919 53.973 52.037 0.029 0.000 0.635 51 A CB -0.687 18.291 19.000 -0.037 0.000 0.810 51 A HN 0.418 nan 8.150 nan 0.000 0.445 52 D N -1.497 118.832 120.400 -0.119 0.000 2.117 52 D HA -0.184 4.446 4.640 -0.017 0.000 0.198 52 D C 1.748 177.975 176.300 -0.122 0.000 0.982 52 D CA 1.645 55.563 54.000 -0.137 0.000 0.828 52 D CB -0.210 40.506 40.800 -0.139 0.000 0.967 52 D HN 0.634 nan 8.370 nan 0.000 0.464 53 H N -1.826 117.090 119.070 -0.256 0.000 2.343 53 H HA 0.069 4.615 4.556 -0.017 0.000 0.303 53 H C 1.210 176.132 175.328 -0.676 0.000 1.068 53 H CA 1.539 57.220 56.048 -0.611 0.000 1.359 53 H CB -0.100 28.958 29.762 -1.173 0.000 1.402 53 H HN 0.134 nan 8.280 nan 0.000 0.515 54 F N -0.293 119.571 119.950 -0.144 0.000 2.714 54 F HA 0.356 4.872 4.527 -0.019 0.000 0.294 54 F C 1.080 176.816 175.800 -0.106 0.000 1.120 54 F CA 0.830 58.751 58.000 -0.131 0.000 1.398 54 F CB 0.896 39.885 39.000 -0.018 0.000 1.120 54 F HN 0.391 nan 8.300 nan 0.000 0.589 55 G N -0.463 108.367 108.800 0.050 0.000 2.465 55 G HA2 0.233 4.182 3.960 -0.017 0.000 0.681 55 G HA3 0.233 4.182 3.960 -0.017 0.000 0.681 55 G C 0.477 175.389 174.900 0.020 0.000 1.340 55 G CA -0.639 44.470 45.100 0.014 0.000 0.884 55 G HN 0.253 nan 8.290 nan 0.000 0.650 56 A N 0.938 123.756 122.820 -0.003 0.000 2.024 56 A HA 0.011 4.320 4.320 -0.017 0.000 0.220 56 A C 1.676 179.268 177.584 0.012 0.000 1.164 56 A CA 2.091 54.127 52.037 -0.001 0.000 0.643 56 A CB -0.768 18.229 19.000 -0.005 0.000 0.806 56 A HN 1.714 nan 8.150 nan 0.000 0.451 60 A N 3.629 126.463 122.820 0.022 0.000 2.280 60 A HA 0.778 5.087 4.320 -0.017 0.000 0.268 60 A C 1.323 178.918 177.584 0.018 0.000 1.111 60 A CA 0.479 52.526 52.037 0.017 0.000 0.814 60 A CB 0.402 19.411 19.000 0.015 0.000 1.093 60 A HN 1.132 nan 8.150 nan 0.000 0.498 61 A N -0.325 122.504 122.820 0.015 0.000 2.067 61 A HA -0.065 4.245 4.320 -0.017 0.000 0.219 61 A C 1.220 178.814 177.584 0.017 0.000 1.158 61 A CA 1.901 53.947 52.037 0.015 0.000 0.661 61 A CB -0.596 18.411 19.000 0.012 0.000 0.801 61 A HN 0.843 nan 8.150 nan 0.000 0.452 62 D N -2.389 118.021 120.400 0.017 0.000 2.328 62 D HA 0.283 4.913 4.640 -0.017 0.000 0.221 62 D C 1.139 177.452 176.300 0.022 0.000 1.072 62 D CA 0.719 54.729 54.000 0.018 0.000 0.850 62 D CB -0.587 40.222 40.800 0.015 0.000 0.922 62 D HN 0.646 nan 8.370 nan 0.000 0.516 63 G N 0.340 109.156 108.800 0.026 0.000 2.184 63 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.264 63 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.264 63 G C 0.545 175.466 174.900 0.035 0.000 0.975 63 G CA 0.750 45.870 45.100 0.033 0.000 0.642 63 G HN 0.800 nan 8.290 nan 0.000 0.536 64 T N -1.249 113.323 114.554 0.029 0.000 2.882 64 T HA 0.640 4.979 4.350 -0.017 0.000 0.287 64 T C 0.563 175.281 174.700 0.031 0.000 1.014 64 T CA -0.252 61.866 62.100 0.029 0.000 1.049 64 T CB 2.234 71.115 68.868 0.023 0.000 1.001 64 T HN 1.159 nan 8.240 nan 0.000 0.525 65 L N 1.734 122.977 121.223 0.033 0.000 2.453 65 L HA 0.218 4.547 4.340 -0.017 0.000 0.272 65 L C 0.343 177.226 176.870 0.021 0.000 1.182 65 L CA 0.281 55.141 54.840 0.033 0.000 0.858 65 L CB 0.188 42.269 42.059 0.037 0.000 1.120 65 L HN 0.595 nan 8.230 nan 0.000 0.474 66 Q N 5.274 125.084 119.800 0.016 0.000 2.553 66 Q HA 0.135 4.465 4.340 -0.017 0.000 0.221 66 Q C 0.962 176.959 176.000 -0.005 0.000 1.219 66 Q CA 0.085 55.891 55.803 0.004 0.000 0.955 66 Q CB 0.571 29.310 28.738 0.002 0.000 1.399 66 Q HN 0.746 nan 8.270 nan 0.000 0.551 67 R N 1.039 121.538 120.500 -0.002 0.000 2.115 67 R HA -0.211 4.119 4.340 -0.017 0.000 0.239 67 R C 1.872 178.162 176.300 -0.017 0.000 1.133 67 R CA 2.001 58.098 56.100 -0.005 0.000 0.935 67 R CB 0.096 30.397 30.300 0.003 0.000 0.853 67 R HN 0.477 nan 8.270 nan 0.000 0.433 68 R N -0.188 120.301 120.500 -0.017 0.000 2.120 68 R HA -0.068 4.262 4.340 -0.017 0.000 0.234 68 R C 2.210 178.486 176.300 -0.039 0.000 1.123 68 R CA 1.289 57.373 56.100 -0.026 0.000 0.975 68 R CB -0.365 29.919 30.300 -0.027 0.000 0.866 68 R HN 0.236 nan 8.270 nan 0.000 0.446 69 A N 1.356 124.154 122.820 -0.038 0.000 2.066 69 A HA -0.078 4.231 4.320 -0.017 0.000 0.218 69 A C 2.059 179.590 177.584 -0.087 0.000 1.157 69 A CA 0.738 52.746 52.037 -0.048 0.000 0.670 69 A CB -0.166 18.816 19.000 -0.030 0.000 0.804 69 A HN 0.226 nan 8.150 nan 0.000 0.453 70 L N -0.646 120.517 121.223 -0.100 0.000 2.127 70 L HA 0.110 4.440 4.340 -0.017 0.000 0.203 70 L C 2.222 178.979 176.870 -0.188 0.000 1.080 70 L CA 1.477 56.201 54.840 -0.194 0.000 0.768 70 L CB -0.505 41.474 42.059 -0.133 0.000 0.924 70 L HN 0.271 nan 8.230 nan 0.000 0.444 71 R N -0.408 120.044 120.500 -0.080 0.000 2.148 71 R HA -0.127 4.203 4.340 -0.017 0.000 0.227 71 R C 2.095 178.408 176.300 0.022 0.000 1.103 71 R CA 0.989 57.082 56.100 -0.013 0.000 0.983 71 R CB -0.302 30.015 30.300 0.028 0.000 0.874 71 R HN 0.450 nan 8.270 nan 0.000 0.451 72 E N 1.095 121.279 120.200 -0.027 0.000 2.110 72 E HA -0.180 4.159 4.350 -0.017 0.000 0.193 72 E C 1.549 178.161 176.600 0.021 0.000 0.988 72 E CA 1.111 57.503 56.400 -0.014 0.000 0.804 72 E CB 0.183 29.854 29.700 -0.049 0.000 0.745 72 E HN 0.136 nan 8.360 nan 0.000 0.458 73 R N 0.354 120.820 120.500 -0.056 0.000 2.236 73 R HA -0.035 4.295 4.340 -0.017 0.000 0.208 73 R C 2.124 178.433 176.300 0.017 0.000 1.036 73 R CA 0.717 56.791 56.100 -0.043 0.000 1.001 73 R CB -0.250 29.932 30.300 -0.196 0.000 0.896 73 R HN 0.346 nan 8.270 nan 0.000 0.464 74 I N -4.439 116.134 120.570 0.004 0.000 4.082 74 I HA 0.176 4.335 4.170 -0.017 0.000 0.337 74 I C 1.632 177.808 176.117 0.098 0.000 1.352 74 I CA -0.133 61.208 61.300 0.067 0.000 1.097 74 I CB -0.353 37.670 38.000 0.038 0.000 1.048 74 I HN -0.227 nan 8.210 nan 0.000 0.393 75 F N 3.028 122.975 119.950 -0.005 0.000 2.051 75 F HA 0.161 4.677 4.527 -0.018 0.000 0.296 75 F C 1.887 177.697 175.800 0.017 0.000 1.122 75 F CA 1.539 59.542 58.000 0.004 0.000 1.201 75 F CB -0.019 38.980 39.000 -0.002 0.000 0.978 75 F HN 0.088 nan 8.300 nan 0.000 0.472 76 A N 0.601 123.546 122.820 0.209 0.000 3.264 76 A HA 0.333 4.643 4.320 -0.017 0.000 0.299 76 A C -0.407 177.221 177.584 0.073 0.000 1.272 76 A CA -0.173 51.925 52.037 0.101 0.000 1.030 76 A CB -0.850 18.290 19.000 0.233 0.000 1.102 76 A HN 0.426 nan 8.150 nan 0.000 0.615 77 N N 0.535 119.263 118.700 0.047 0.000 3.151 77 N HA 0.182 4.912 4.740 -0.017 0.000 0.219 77 N C -2.834 172.719 175.510 0.072 0.000 1.434 77 N CA -0.838 52.256 53.050 0.072 0.000 0.767 77 N CB 1.533 40.091 38.487 0.118 0.000 1.564 77 N HN -0.088 nan 8.380 nan 0.000 0.612 78 P HA -0.140 nan 4.420 nan 0.000 0.216 78 P C 0.808 178.159 177.300 0.085 0.000 1.153 78 P CA 1.478 64.604 63.100 0.043 0.000 0.858 78 P CB 0.530 32.242 31.700 0.021 0.000 0.789 79 E N -0.397 119.861 120.200 0.098 0.000 2.038 79 E HA -0.202 4.137 4.350 -0.017 0.000 0.195 79 E C 1.970 178.699 176.600 0.215 0.000 1.000 79 E CA 0.931 57.410 56.400 0.131 0.000 0.803 79 E CB -0.557 29.208 29.700 0.108 0.000 0.750 79 E HN 0.331 nan 8.360 nan 0.000 0.448 80 E N 1.252 121.599 120.200 0.245 0.000 2.031 80 E HA -0.195 4.145 4.350 -0.017 0.000 0.193 80 E C 2.005 178.844 176.600 0.398 0.000 0.994 80 E CA 0.889 57.534 56.400 0.408 0.000 0.800 80 E CB -0.285 29.705 29.700 0.483 0.000 0.752 80 E HN 0.184 nan 8.360 nan 0.000 0.447 81 K N 0.699 121.242 120.400 0.237 0.000 2.113 81 K HA -0.172 4.138 4.320 -0.017 0.000 0.208 81 K C 1.751 178.449 176.600 0.162 0.000 1.047 81 K CA 1.331 57.717 56.287 0.165 0.000 0.928 81 K CB 0.063 32.611 32.500 0.080 0.000 0.716 81 K HN -0.004 nan 8.250 nan 0.000 0.446 82 N N -0.199 118.598 118.700 0.161 0.000 2.171 82 N HA -0.156 4.573 4.740 -0.017 0.000 0.184 82 N C 1.380 176.970 175.510 0.134 0.000 1.021 82 N CA 1.145 54.264 53.050 0.115 0.000 0.854 82 N CB -0.404 38.137 38.487 0.090 0.000 0.994 82 N HN 0.362 nan 8.380 nan 0.000 0.426 83 W N 1.904 123.221 121.300 0.028 0.000 2.335 83 W HA -0.129 4.523 4.660 -0.014 0.000 0.311 83 W C 2.105 178.610 176.519 -0.023 0.000 1.213 83 W CA 0.855 58.178 57.345 -0.035 0.000 1.274 83 W CB -0.499 28.892 29.460 -0.116 0.000 1.148 83 W HN 0.016 nan 8.180 nan 0.000 0.498 84 L N 1.552 122.992 121.223 0.363 0.000 2.079 84 L HA -0.245 4.084 4.340 -0.017 0.000 0.210 84 L C 1.796 178.655 176.870 -0.018 0.000 1.081 84 L CA 2.387 57.358 54.840 0.218 0.000 0.752 84 L CB -1.179 41.073 42.059 0.322 0.000 0.896 84 L HN -0.015 nan 8.230 nan 0.000 0.433 85 N N -0.035 118.665 118.700 0.000 0.000 2.062 85 N HA -0.054 4.676 4.740 -0.017 0.000 0.191 85 N C 1.676 177.147 175.510 -0.065 0.000 1.042 85 N CA 1.548 54.592 53.050 -0.010 0.000 0.845 85 N CB -0.559 37.933 38.487 0.010 0.000 1.024 85 N HN 0.417 nan 8.380 nan 0.000 0.424 86 A N -0.295 122.439 122.820 -0.144 0.000 2.259 86 A HA -0.001 4.308 4.320 -0.017 0.000 0.212 86 A C 1.785 179.230 177.584 -0.231 0.000 1.178 86 A CA 0.713 52.645 52.037 -0.175 0.000 0.734 86 A CB -0.437 18.450 19.000 -0.188 0.000 0.774 86 A HN 0.307 nan 8.150 nan 0.000 0.481 87 L N -1.985 119.059 121.223 -0.298 0.000 2.433 87 L HA 0.308 4.638 4.340 -0.017 0.000 0.200 87 L C 1.935 178.707 176.870 -0.163 0.000 1.059 87 L CA 1.081 55.712 54.840 -0.347 0.000 0.835 87 L CB -0.182 41.467 42.059 -0.683 0.000 1.076 87 L HN 0.269 nan 8.230 nan 0.000 0.481 88 L N -0.710 120.454 121.223 -0.099 0.000 2.162 88 L HA -0.088 4.242 4.340 -0.017 0.000 0.205 88 L C 2.587 179.459 176.870 0.003 0.000 1.086 88 L CA 0.928 55.750 54.840 -0.031 0.000 0.778 88 L CB -1.013 41.045 42.059 -0.002 0.000 0.928 88 L HN 0.447 nan 8.230 nan 0.000 0.446 89 H N 2.135 121.169 119.070 -0.060 0.000 2.255 89 H HA -0.176 4.369 4.556 -0.018 0.000 0.290 89 H C -0.693 174.614 175.328 -0.035 0.000 1.087 89 H CA 2.677 58.702 56.048 -0.038 0.000 1.213 89 H CB -1.191 28.543 29.762 -0.046 0.000 1.349 89 H HN 0.139 nan 8.280 nan 0.000 0.487 90 P HA -0.099 nan 4.420 nan 0.000 0.222 90 P C 1.943 179.214 177.300 -0.049 0.000 1.147 90 P CA 1.084 64.201 63.100 0.029 0.000 0.790 90 P CB -0.171 31.565 31.700 0.060 0.000 0.780 91 L N -1.147 120.047 121.223 -0.048 0.000 2.179 91 L HA -0.050 4.280 4.340 -0.017 0.000 0.208 91 L C 2.633 179.469 176.870 -0.057 0.000 1.096 91 L CA 0.682 55.492 54.840 -0.050 0.000 0.779 91 L CB -0.608 41.427 42.059 -0.040 0.000 0.922 91 L HN -0.133 nan 8.230 nan 0.000 0.443 92 I N -0.098 120.430 120.570 -0.070 0.000 2.202 92 I HA -0.287 3.873 4.170 -0.017 0.000 0.242 92 I C 2.518 178.588 176.117 -0.078 0.000 1.091 92 I CA 1.447 62.712 61.300 -0.058 0.000 1.368 92 I CB -0.971 36.986 38.000 -0.071 0.000 1.058 92 I HN 0.391 nan 8.210 nan 0.000 0.410 93 Q N 0.550 120.261 119.800 -0.149 0.000 2.014 93 Q HA -0.290 4.040 4.340 -0.017 0.000 0.207 93 Q C 2.369 178.310 176.000 -0.098 0.000 0.993 93 Q CA 2.273 57.985 55.803 -0.152 0.000 0.850 93 Q CB -0.154 28.462 28.738 -0.203 0.000 0.916 93 Q HN 0.461 nan 8.270 nan 0.000 0.417 94 Q N -0.108 119.648 119.800 -0.075 0.000 2.061 94 Q HA -0.281 4.049 4.340 -0.017 0.000 0.204 94 Q C 1.935 177.919 176.000 -0.027 0.000 0.984 94 Q CA 1.906 57.680 55.803 -0.050 0.000 0.846 94 Q CB -0.084 28.623 28.738 -0.051 0.000 0.902 94 Q HN 0.249 nan 8.270 nan 0.000 0.421 95 E N -0.275 119.905 120.200 -0.034 0.000 2.077 95 E HA -0.145 4.195 4.350 -0.017 0.000 0.193 95 E C 1.824 178.445 176.600 0.035 0.000 0.989 95 E CA 2.097 58.496 56.400 -0.001 0.000 0.800 95 E CB -0.403 29.289 29.700 -0.012 0.000 0.746 95 E HN 0.379 nan 8.360 nan 0.000 0.452 96 T N 1.179 115.717 114.554 -0.026 0.000 2.622 96 T HA -0.244 4.096 4.350 -0.017 0.000 0.266 96 T C 1.744 176.351 174.700 -0.156 0.000 1.047 96 T CA 1.938 63.982 62.100 -0.093 0.000 1.159 96 T CB -0.442 68.338 68.868 -0.146 0.000 0.863 96 T HN 0.525 nan 8.240 nan 0.000 0.422 97 Q N 0.307 120.018 119.800 -0.149 0.000 2.364 97 Q HA -0.151 4.179 4.340 -0.017 0.000 0.207 97 Q C 2.088 178.048 176.000 -0.068 0.000 0.970 97 Q CA 1.151 56.865 55.803 -0.149 0.000 0.888 97 Q CB -0.507 28.151 28.738 -0.134 0.000 0.951 97 Q HN 0.683 nan 8.270 nan 0.000 0.469 98 H N 1.153 120.164 119.070 -0.099 0.000 2.333 98 H HA -0.039 4.511 4.556 -0.010 0.000 0.302 98 H C 1.663 176.953 175.328 -0.064 0.000 1.075 98 H CA 1.789 57.797 56.048 -0.068 0.000 1.348 98 H CB 0.205 29.936 29.762 -0.052 0.000 1.393 98 H HN 0.417 nan 8.280 nan 0.000 0.509 99 Q N -0.040 119.708 119.800 -0.087 0.000 2.167 99 Q HA -0.079 4.251 4.340 -0.017 0.000 0.202 99 Q C 2.483 178.394 176.000 -0.149 0.000 0.970 99 Q CA 0.849 56.576 55.803 -0.126 0.000 0.855 99 Q CB 0.298 29.031 28.738 -0.008 0.000 0.911 99 Q HN 0.463 nan 8.270 nan 0.000 0.438 100 I N 0.896 121.372 120.570 -0.156 0.000 2.286 100 I HA -0.251 3.908 4.170 -0.017 0.000 0.248 100 I C 2.136 178.175 176.117 -0.130 0.000 1.115 100 I CA 1.512 62.716 61.300 -0.159 0.000 1.392 100 I CB -0.974 36.896 38.000 -0.216 0.000 1.065 100 I HN 0.322 nan 8.210 nan 0.000 0.418 101 Q N 0.196 119.908 119.800 -0.147 0.000 2.079 101 Q HA -0.263 4.067 4.340 -0.017 0.000 0.200 101 Q C 2.229 178.145 176.000 -0.140 0.000 0.974 101 Q CA 1.742 57.468 55.803 -0.128 0.000 0.840 101 Q CB -0.186 28.469 28.738 -0.138 0.000 0.898 101 Q HN 0.574 nan 8.270 nan 0.000 0.430 102 Q N 0.893 120.565 119.800 -0.214 0.000 2.124 102 Q HA -0.057 4.273 4.340 -0.017 0.000 0.202 102 Q C 0.288 176.224 176.000 -0.107 0.000 0.977 102 Q CA 0.822 56.513 55.803 -0.187 0.000 0.850 102 Q CB -0.201 28.364 28.738 -0.289 0.000 0.901 102 Q HN 0.267 nan 8.270 nan 0.000 0.429 103 A N 0.804 123.567 122.820 -0.095 0.000 2.587 103 A HA 0.015 4.325 4.320 -0.017 0.000 0.233 103 A C 1.148 178.706 177.584 -0.043 0.000 1.049 103 A CA 0.632 52.631 52.037 -0.063 0.000 0.754 103 A CB 0.038 19.000 19.000 -0.064 0.000 0.977 103 A HN 0.654 nan 8.150 nan 0.000 0.509 104 T N 0.613 115.148 114.554 -0.032 0.000 2.671 104 T HA 0.016 4.355 4.350 -0.017 0.000 0.250 104 T C 1.253 175.945 174.700 -0.014 0.000 1.068 104 T CA 0.950 63.037 62.100 -0.021 0.000 1.177 104 T CB -1.274 67.585 68.868 -0.014 0.000 0.876 104 T HN 1.652 nan 8.240 nan 0.000 0.405 105 S N 3.155 118.834 115.700 -0.036 0.000 2.554 105 S HA 0.093 4.553 4.470 -0.017 0.000 0.290 105 S C -1.594 172.989 174.600 -0.028 0.000 1.309 105 S CA -0.677 57.489 58.200 -0.057 0.000 1.047 105 S CB 0.051 63.164 63.200 -0.144 0.000 0.828 105 S HN 0.263 nan 8.310 nan 0.000 0.509 106 P HA -0.066 nan 4.420 nan 0.000 0.215 106 P C 0.105 177.513 177.300 0.180 0.000 1.163 106 P CA 1.619 64.789 63.100 0.117 0.000 0.894 106 P CB -0.179 31.625 31.700 0.174 0.000 0.791 107 Y N -2.777 117.560 120.300 0.062 0.000 2.633 107 Y HA 0.632 5.172 4.550 -0.018 0.000 0.339 107 Y C -0.642 175.268 175.900 0.017 0.000 1.045 107 Y CA -2.147 55.977 58.100 0.040 0.000 1.098 107 Y CB 0.719 39.211 38.460 0.052 0.000 1.296 107 Y HN -0.211 nan 8.280 nan 0.000 0.494 108 V N 0.631 120.597 119.914 0.087 0.000 2.815 108 V HA 0.703 4.812 4.120 -0.017 0.000 0.314 108 V C -1.390 174.737 176.094 0.054 0.000 1.064 108 V CA -1.086 61.199 62.300 -0.025 0.000 0.952 108 V CB 1.734 33.532 31.823 -0.042 0.000 1.020 108 V HN 0.881 nan 8.190 nan 0.000 0.439 109 L N 4.161 125.385 121.223 0.001 0.000 2.277 109 L HA 0.579 4.908 4.340 -0.017 0.000 0.284 109 L C -1.068 175.865 176.870 0.105 0.000 1.028 109 L CA -0.299 54.534 54.840 -0.013 0.000 0.835 109 L CB 0.937 42.921 42.059 -0.124 0.000 1.215 109 L HN 0.938 nan 8.230 nan 0.000 0.425 110 W N 6.923 128.164 121.300 -0.098 0.000 2.311 110 W HA 0.494 5.147 4.660 -0.013 0.000 0.317 110 W C -1.020 175.465 176.519 -0.056 0.000 1.065 110 W CA -1.048 56.253 57.345 -0.073 0.000 1.364 110 W CB 0.908 30.318 29.460 -0.084 0.000 1.233 110 W HN 0.241 nan 8.180 nan 0.000 0.409 111 V N 8.138 128.032 119.914 -0.035 0.000 2.389 111 V HA 0.218 4.328 4.120 -0.017 0.000 0.264 111 V C -0.175 175.710 176.094 -0.349 0.000 1.049 111 V CA -0.653 61.552 62.300 -0.158 0.000 0.932 111 V CB 0.645 32.443 31.823 -0.041 0.000 1.011 111 V HN 0.232 nan 8.190 nan 0.000 0.475 112 V N 7.846 127.487 119.914 -0.455 0.000 2.340 112 V HA 0.254 4.364 4.120 -0.017 0.000 0.277 112 V C -1.726 174.206 176.094 -0.269 0.000 1.017 112 V CA -1.224 60.781 62.300 -0.492 0.000 0.820 112 V CB 1.540 32.853 31.823 -0.849 0.000 1.028 112 V HN 0.628 nan 8.190 nan 0.000 0.436 113 P HA -0.064 nan 4.420 nan 0.000 0.218 113 P C 1.093 178.340 177.300 -0.089 0.000 1.148 113 P CA 1.234 64.274 63.100 -0.099 0.000 0.822 113 P CB 0.270 31.931 31.700 -0.066 0.000 0.784 114 L N -1.880 119.279 121.223 -0.107 0.000 2.741 114 L HA 0.135 4.465 4.340 -0.017 0.000 0.237 114 L C 1.773 178.590 176.870 -0.088 0.000 1.178 114 L CA -0.303 54.491 54.840 -0.077 0.000 0.973 114 L CB -0.482 41.540 42.059 -0.060 0.000 1.255 114 L HN -0.057 nan 8.230 nan 0.000 0.498 115 L N 0.083 121.228 121.223 -0.130 0.000 2.010 115 L HA -0.286 4.044 4.340 -0.017 0.000 0.219 115 L C 2.340 179.245 176.870 0.057 0.000 1.077 115 L CA 2.092 56.868 54.840 -0.106 0.000 0.773 115 L CB -0.284 41.709 42.059 -0.110 0.000 0.892 115 L HN 0.065 nan 8.230 nan 0.000 0.436 116 V N -0.737 119.236 119.914 0.097 0.000 2.307 116 V HA -0.260 3.849 4.120 -0.017 0.000 0.245 116 V C 2.475 178.649 176.094 0.134 0.000 1.045 116 V CA 1.870 64.288 62.300 0.195 0.000 1.024 116 V CB -0.609 31.265 31.823 0.085 0.000 0.651 116 V HN 0.468 nan 8.190 nan 0.000 0.449 117 E N 0.818 121.045 120.200 0.046 0.000 2.097 117 E HA -0.181 4.158 4.350 -0.017 0.000 0.196 117 E C 1.622 178.223 176.600 0.002 0.000 1.000 117 E CA 1.476 57.887 56.400 0.020 0.000 0.804 117 E CB -0.267 29.432 29.700 -0.002 0.000 0.740 117 E HN 0.524 nan 8.360 nan 0.000 0.454 118 N N -0.337 118.348 118.700 -0.025 0.000 2.268 118 N HA 0.094 4.824 4.740 -0.017 0.000 0.204 118 N C -0.553 174.886 175.510 -0.118 0.000 1.124 118 N CA 0.222 53.244 53.050 -0.047 0.000 0.838 118 N CB 0.870 39.338 38.487 -0.033 0.000 0.994 118 N HN -0.119 nan 8.380 nan 0.000 0.489 119 S N 0.130 115.725 115.700 -0.176 0.000 3.473 119 S HA -0.160 4.299 4.470 -0.017 0.000 0.339 119 S C 1.126 175.314 174.600 -0.687 0.000 1.148 119 S CA 0.210 58.068 58.200 -0.571 0.000 0.969 119 S CB -1.762 61.216 63.200 -0.370 0.000 0.936 119 S HN 0.432 nan 8.310 nan 0.000 0.530 120 L N -0.094 120.911 121.223 -0.364 0.000 2.465 120 L HA -0.099 4.230 4.340 -0.017 0.000 0.224 120 L C 2.107 178.899 176.870 -0.130 0.000 1.145 120 L CA 1.292 56.023 54.840 -0.182 0.000 0.834 120 L CB -0.533 41.446 42.059 -0.134 0.000 0.944 120 L HN 0.765 nan 8.230 nan 0.000 0.451 121 Y N -1.022 119.277 120.300 -0.002 0.000 2.483 121 Y HA -0.133 4.408 4.550 -0.016 0.000 0.291 121 Y C 2.042 177.965 175.900 0.039 0.000 1.143 121 Y CA 0.292 58.397 58.100 0.009 0.000 1.289 121 Y CB -1.008 37.438 38.460 -0.024 0.000 0.983 121 Y HN -0.010 nan 8.280 nan 0.000 0.556 122 K N 0.501 120.788 120.400 -0.188 0.000 2.515 122 K HA -0.035 4.275 4.320 -0.017 0.000 0.196 122 K C 1.018 177.624 176.600 0.010 0.000 1.038 122 K CA 0.687 56.943 56.287 -0.052 0.000 0.967 122 K CB 0.064 32.472 32.500 -0.152 0.000 0.780 122 K HN 0.205 nan 8.250 nan 0.000 0.483 123 K N -0.408 120.028 120.400 0.061 0.000 2.387 123 K HA 0.222 4.532 4.320 -0.017 0.000 0.203 123 K C -0.063 176.575 176.600 0.063 0.000 1.030 123 K CA 0.002 56.324 56.287 0.058 0.000 1.099 123 K CB 1.346 33.900 32.500 0.091 0.000 0.863 123 K HN -0.002 nan 8.250 nan 0.000 0.529 124 A N 0.698 123.581 122.820 0.106 0.000 2.320 124 A HA 0.454 4.763 4.320 -0.017 0.000 0.334 124 A C 0.334 177.845 177.584 -0.122 0.000 1.147 124 A CA -0.582 51.473 52.037 0.031 0.000 0.820 124 A CB 0.661 19.734 19.000 0.123 0.000 1.218 124 A HN 0.157 nan 8.150 nan 0.000 0.482 125 N N -0.657 117.837 118.700 -0.343 0.000 2.395 125 N HA 0.125 4.855 4.740 -0.017 0.000 0.175 125 N C 0.481 175.758 175.510 -0.388 0.000 1.029 125 N CA 0.645 53.391 53.050 -0.507 0.000 0.897 125 N CB 0.195 37.958 38.487 -1.206 0.000 0.991 125 N HN 0.611 nan 8.380 nan 0.000 0.441 126 R N -0.098 120.186 120.500 -0.360 0.000 2.774 126 R HA 0.556 4.885 4.340 -0.017 0.000 0.272 126 R C -2.151 174.060 176.300 -0.148 0.000 1.000 126 R CA -0.623 55.353 56.100 -0.206 0.000 0.906 126 R CB 1.612 31.759 30.300 -0.255 0.000 1.227 126 R HN -0.247 nan 8.270 nan 0.000 0.468 127 V N 3.915 123.785 119.914 -0.073 0.000 2.525 127 V HA 0.503 4.613 4.120 -0.017 0.000 0.299 127 V C -1.384 174.708 176.094 -0.003 0.000 1.034 127 V CA -0.806 61.468 62.300 -0.042 0.000 0.863 127 V CB 1.564 33.372 31.823 -0.025 0.000 0.999 127 V HN 0.652 nan 8.190 nan 0.000 0.423 128 L N 6.739 127.965 121.223 0.006 0.000 2.333 128 L HA 0.794 5.123 4.340 -0.017 0.000 0.280 128 L C -0.738 176.163 176.870 0.052 0.000 1.004 128 L CA -0.118 54.771 54.840 0.082 0.000 0.820 128 L CB 1.854 44.008 42.059 0.157 0.000 1.247 128 L HN 0.416 nan 8.230 nan 0.000 0.416 129 V N 5.810 125.757 119.914 0.055 0.000 2.384 129 V HA 0.392 4.502 4.120 -0.017 0.000 0.287 129 V C -0.297 175.829 176.094 0.053 0.000 1.020 129 V CA -0.748 61.572 62.300 0.033 0.000 0.850 129 V CB 1.821 33.650 31.823 0.010 0.000 0.987 129 V HN 0.620 nan 8.190 nan 0.000 0.436 130 V N 4.964 124.909 119.914 0.052 0.000 2.408 130 V HA 0.436 4.545 4.120 -0.017 0.000 0.267 130 V C -0.312 175.803 176.094 0.035 0.000 1.047 130 V CA 0.152 62.487 62.300 0.058 0.000 0.937 130 V CB 1.266 33.129 31.823 0.066 0.000 0.999 130 V HN 1.015 nan 8.190 nan 0.000 0.472 131 D N 4.658 125.077 120.400 0.032 0.000 2.198 131 D HA 0.727 5.357 4.640 -0.017 0.000 0.247 131 D C -0.603 175.707 176.300 0.017 0.000 1.010 131 D CA -0.042 53.969 54.000 0.020 0.000 0.880 131 D CB 2.130 42.940 40.800 0.016 0.000 1.209 131 D HN 0.731 nan 8.370 nan 0.000 0.451 132 V N -0.071 119.850 119.914 0.012 0.000 3.178 132 V HA 0.648 4.758 4.120 -0.017 0.000 0.302 132 V C -0.195 175.903 176.094 0.007 0.000 1.262 132 V CA -0.905 61.401 62.300 0.010 0.000 1.030 132 V CB 0.964 32.794 31.823 0.011 0.000 1.074 132 V HN 0.692 nan 8.190 nan 0.000 0.438 133 S N 0.952 116.656 115.700 0.006 0.000 2.579 133 S HA 0.395 4.855 4.470 -0.017 0.000 0.275 133 S C -1.732 172.871 174.600 0.004 0.000 1.345 133 S CA -0.201 58.002 58.200 0.005 0.000 1.031 133 S CB 0.821 64.024 63.200 0.005 0.000 0.892 133 S HN 0.733 nan 8.310 nan 0.000 0.529 134 P HA -0.094 nan 4.420 nan 0.000 0.218 134 P C 1.480 178.783 177.300 0.005 0.000 1.148 134 P CA 1.146 64.248 63.100 0.003 0.000 0.822 134 P CB 0.074 31.774 31.700 0.001 0.000 0.784 135 E N -0.348 119.855 120.200 0.005 0.000 2.023 135 E HA -0.169 4.171 4.350 -0.017 0.000 0.196 135 E C 1.805 178.409 176.600 0.008 0.000 1.003 135 E CA 2.233 58.637 56.400 0.006 0.000 0.809 135 E CB -1.423 28.281 29.700 0.006 0.000 0.755 135 E HN 0.069 nan 8.360 nan 0.000 0.449 136 T N 0.991 115.550 114.554 0.008 0.000 2.759 136 T HA -0.195 4.145 4.350 -0.017 0.000 0.269 136 T C 1.816 176.522 174.700 0.010 0.000 1.042 136 T CA 1.580 63.685 62.100 0.009 0.000 1.140 136 T CB -0.252 68.622 68.868 0.009 0.000 0.864 136 T HN 0.292 nan 8.240 nan 0.000 0.455 137 Q N 0.336 120.141 119.800 0.009 0.000 2.020 137 Q HA -0.048 4.282 4.340 -0.017 0.000 0.202 137 Q C 2.449 178.457 176.000 0.013 0.000 0.982 137 Q CA 1.262 57.071 55.803 0.010 0.000 0.838 137 Q CB -0.447 28.295 28.738 0.006 0.000 0.899 137 Q HN 0.485 nan 8.270 nan 0.000 0.423 138 L N 0.665 121.896 121.223 0.013 0.000 1.970 138 L HA -0.253 4.077 4.340 -0.017 0.000 0.212 138 L C 2.450 179.333 176.870 0.020 0.000 1.071 138 L CA 1.444 56.295 54.840 0.018 0.000 0.751 138 L CB -0.579 41.490 42.059 0.015 0.000 0.889 138 L HN 0.158 nan 8.230 nan 0.000 0.432 139 K N 0.032 120.442 120.400 0.016 0.000 2.001 139 K HA -0.257 4.053 4.320 -0.017 0.000 0.223 139 K C 2.251 178.861 176.600 0.016 0.000 1.055 139 K CA 2.009 58.305 56.287 0.015 0.000 0.965 139 K CB -0.275 32.232 32.500 0.011 0.000 0.730 139 K HN 0.219 nan 8.250 nan 0.000 0.449 140 R N 0.399 120.909 120.500 0.016 0.000 2.091 140 R HA -0.068 4.262 4.340 -0.017 0.000 0.238 140 R C 1.224 177.536 176.300 0.021 0.000 1.136 140 R CA 1.205 57.315 56.100 0.016 0.000 0.959 140 R CB -0.568 29.741 30.300 0.015 0.000 0.856 140 R HN 0.278 nan 8.270 nan 0.000 0.437 144 R N 0.416 120.926 120.500 0.015 0.000 2.357 144 R HA -0.026 4.303 4.340 -0.017 0.000 0.202 144 R C -0.290 176.021 176.300 0.017 0.000 1.047 144 R CA 1.552 57.661 56.100 0.015 0.000 1.034 144 R CB 0.330 30.641 30.300 0.018 0.000 0.875 144 R HN 0.261 nan 8.270 nan 0.000 0.473 145 D N -1.054 119.357 120.400 0.018 0.000 2.480 145 D HA -0.048 4.581 4.640 -0.017 0.000 0.276 145 D C -0.736 175.562 176.300 -0.003 0.000 1.294 145 D CA -0.072 53.938 54.000 0.016 0.000 0.829 145 D CB 0.335 41.160 40.800 0.042 0.000 1.242 145 D HN 0.063 nan 8.370 nan 0.000 0.513 146 D N 1.639 122.037 120.400 -0.004 0.000 2.735 146 D HA -0.175 4.455 4.640 -0.017 0.000 0.235 146 D C -0.390 175.885 176.300 -0.042 0.000 1.175 146 D CA 0.575 54.564 54.000 -0.018 0.000 0.683 146 D CB -1.066 39.721 40.800 -0.023 0.000 1.008 146 D HN 0.200 nan 8.370 nan 0.000 0.416 147 V N -2.120 117.778 119.914 -0.026 0.000 2.960 147 V HA 0.797 4.907 4.120 -0.017 0.000 0.315 147 V C 0.835 176.932 176.094 0.006 0.000 1.087 147 V CA -0.304 61.959 62.300 -0.061 0.000 0.982 147 V CB 1.773 33.572 31.823 -0.040 0.000 1.039 147 V HN 0.221 nan 8.190 nan 0.000 0.437 148 T N 0.899 115.457 114.554 0.008 0.000 2.856 148 T HA 0.163 4.502 4.350 -0.017 0.000 0.306 148 T C 1.180 175.929 174.700 0.082 0.000 1.062 148 T CA 0.862 62.987 62.100 0.043 0.000 1.083 148 T CB 0.643 69.534 68.868 0.039 0.000 0.984 148 T HN 0.995 nan 8.240 nan 0.000 0.542 149 R N 1.234 121.767 120.500 0.054 0.000 2.083 149 R HA -0.142 4.187 4.340 -0.017 0.000 0.237 149 R C 2.321 178.656 176.300 0.057 0.000 1.137 149 R CA 2.494 58.624 56.100 0.049 0.000 0.951 149 R CB -0.349 29.970 30.300 0.031 0.000 0.851 149 R HN 0.927 nan 8.270 nan 0.000 0.434 150 E N -1.415 118.821 120.200 0.060 0.000 2.265 150 E HA -0.266 4.074 4.350 -0.017 0.000 0.196 150 E C 1.698 178.342 176.600 0.073 0.000 0.996 150 E CA 1.601 58.033 56.400 0.054 0.000 0.832 150 E CB -0.387 29.343 29.700 0.050 0.000 0.756 150 E HN 0.559 nan 8.360 nan 0.000 0.491 151 H N 0.674 119.750 119.070 0.010 0.000 2.357 151 H HA -0.028 4.518 4.556 -0.018 0.000 0.301 151 H C 1.812 177.148 175.328 0.013 0.000 1.082 151 H CA 2.011 58.067 56.048 0.013 0.000 1.342 151 H CB 0.003 29.772 29.762 0.012 0.000 1.389 151 H HN 0.096 nan 8.280 nan 0.000 0.511 152 V N 0.641 120.577 119.914 0.037 0.000 2.453 152 V HA -0.157 3.953 4.120 -0.017 0.000 0.247 152 V C 2.015 178.086 176.094 -0.038 0.000 1.048 152 V CA 1.966 64.257 62.300 -0.016 0.000 1.049 152 V CB -0.417 31.428 31.823 0.035 0.000 0.672 152 V HN 0.485 nan 8.190 nan 0.000 0.457 153 E N 0.009 120.199 120.200 -0.016 0.000 2.204 153 E HA -0.271 4.069 4.350 -0.017 0.000 0.194 153 E C 2.221 178.801 176.600 -0.034 0.000 0.989 153 E CA 1.095 57.486 56.400 -0.016 0.000 0.824 153 E CB -0.072 29.628 29.700 -0.001 0.000 0.756 153 E HN 0.682 nan 8.360 nan 0.000 0.477 154 Q N 0.634 120.398 119.800 -0.059 0.000 2.049 154 Q HA -0.165 4.164 4.340 -0.017 0.000 0.198 154 Q C 2.161 178.110 176.000 -0.086 0.000 0.971 154 Q CA 0.988 56.749 55.803 -0.071 0.000 0.833 154 Q CB 0.168 28.846 28.738 -0.099 0.000 0.896 154 Q HN 0.200 nan 8.270 nan 0.000 0.434 155 I N 1.264 121.760 120.570 -0.124 0.000 2.179 155 I HA -0.292 3.868 4.170 -0.017 0.000 0.242 155 I C 2.409 178.493 176.117 -0.055 0.000 1.088 155 I CA 1.233 62.473 61.300 -0.099 0.000 1.357 155 I CB -1.342 36.592 38.000 -0.110 0.000 1.051 155 I HN 0.349 nan 8.210 nan 0.000 0.409 156 L N 0.856 122.053 121.223 -0.043 0.000 2.079 156 L HA -0.197 4.132 4.340 -0.017 0.000 0.210 156 L C 2.767 179.624 176.870 -0.023 0.000 1.081 156 L CA 1.468 56.292 54.840 -0.026 0.000 0.752 156 L CB -0.899 41.149 42.059 -0.018 0.000 0.896 156 L HN 0.204 nan 8.230 nan 0.000 0.433 157 A N -0.080 122.726 122.820 -0.025 0.000 2.070 157 A HA -0.051 4.259 4.320 -0.017 0.000 0.220 157 A C 2.474 180.046 177.584 -0.020 0.000 1.159 157 A CA 1.599 53.624 52.037 -0.020 0.000 0.656 157 A CB -0.439 18.549 19.000 -0.019 0.000 0.800 157 A HN 0.424 nan 8.150 nan 0.000 0.453 158 A N -0.864 121.940 122.820 -0.027 0.000 1.935 158 A HA 0.117 4.427 4.320 -0.017 0.000 0.214 158 A C 1.375 178.947 177.584 -0.021 0.000 1.178 158 A CA 0.339 52.361 52.037 -0.026 0.000 0.640 158 A CB -0.150 18.830 19.000 -0.033 0.000 0.825 158 A HN 0.647 nan 8.150 nan 0.000 0.447 159 Q N -0.557 119.231 119.800 -0.020 0.000 2.318 159 Q HA 0.564 4.893 4.340 -0.017 0.000 0.222 159 Q C 0.167 176.160 176.000 -0.011 0.000 1.003 159 Q CA -0.377 55.416 55.803 -0.016 0.000 0.936 159 Q CB 0.711 29.439 28.738 -0.017 0.000 1.204 159 Q HN 0.416 nan 8.270 nan 0.000 0.524 160 A N 1.054 123.870 122.820 -0.007 0.000 2.492 160 A HA 0.186 4.496 4.320 -0.017 0.000 0.236 160 A C 0.418 177.997 177.584 -0.007 0.000 1.078 160 A CA 0.008 52.044 52.037 -0.003 0.000 0.773 160 A CB -0.118 18.884 19.000 0.003 0.000 1.023 160 A HN 0.721 nan 8.150 nan 0.000 0.504 161 T N -1.035 113.514 114.554 -0.007 0.000 2.828 161 T HA 0.277 4.616 4.350 -0.017 0.000 0.290 161 T C 1.228 175.922 174.700 -0.010 0.000 1.019 161 T CA 0.089 62.184 62.100 -0.008 0.000 1.031 161 T CB 0.697 69.560 68.868 -0.008 0.000 1.001 161 T HN 0.726 nan 8.240 nan 0.000 0.531 162 R N 0.340 120.835 120.500 -0.009 0.000 2.091 162 R HA -0.150 4.180 4.340 -0.017 0.000 0.238 162 R C 1.971 178.263 176.300 -0.013 0.000 1.136 162 R CA 1.922 58.016 56.100 -0.009 0.000 0.959 162 R CB -0.359 29.937 30.300 -0.006 0.000 0.856 162 R HN 0.800 nan 8.270 nan 0.000 0.437 163 E N 0.306 120.498 120.200 -0.013 0.000 2.110 163 E HA -0.115 4.224 4.350 -0.017 0.000 0.193 163 E C 1.835 178.420 176.600 -0.025 0.000 0.988 163 E CA 1.374 57.764 56.400 -0.017 0.000 0.804 163 E CB -0.247 29.445 29.700 -0.013 0.000 0.745 163 E HN 0.467 nan 8.360 nan 0.000 0.458 164 A N 0.926 123.732 122.820 -0.023 0.000 1.940 164 A HA -0.221 4.088 4.320 -0.017 0.000 0.219 164 A C 2.079 179.633 177.584 -0.050 0.000 1.176 164 A CA 1.623 53.642 52.037 -0.030 0.000 0.631 164 A CB -0.351 18.641 19.000 -0.014 0.000 0.814 164 A HN 0.079 nan 8.150 nan 0.000 0.446 165 R N -0.736 119.740 120.500 -0.040 0.000 2.066 165 R HA 0.041 4.370 4.340 -0.017 0.000 0.232 165 R C 2.046 178.309 176.300 -0.062 0.000 1.131 165 R CA 1.297 57.367 56.100 -0.049 0.000 0.955 165 R CB -0.448 29.835 30.300 -0.028 0.000 0.851 165 R HN 0.511 nan 8.270 nan 0.000 0.432 166 L N 0.241 121.439 121.223 -0.043 0.000 2.191 166 L HA -0.164 4.166 4.340 -0.017 0.000 0.212 166 L C 2.599 179.436 176.870 -0.055 0.000 1.103 166 L CA 0.986 55.804 54.840 -0.038 0.000 0.769 166 L CB -0.604 41.441 42.059 -0.022 0.000 0.908 166 L HN 0.279 nan 8.230 nan 0.000 0.438 167 A N 0.325 123.103 122.820 -0.070 0.000 1.877 167 A HA -0.165 4.145 4.320 -0.017 0.000 0.216 167 A C 2.069 179.575 177.584 -0.132 0.000 1.186 167 A CA 2.004 53.990 52.037 -0.084 0.000 0.620 167 A CB -0.754 18.196 19.000 -0.083 0.000 0.822 167 A HN 0.338 nan 8.150 nan 0.000 0.443 168 V N -3.448 116.344 119.914 -0.203 0.000 3.649 168 V HA 0.589 4.698 4.120 -0.017 0.000 0.275 168 V C 0.937 176.914 176.094 -0.194 0.000 1.281 168 V CA -0.103 62.009 62.300 -0.314 0.000 1.143 168 V CB -1.454 29.967 31.823 -0.670 0.000 0.892 168 V HN 0.588 nan 8.190 nan 0.000 0.441 169 A N 0.514 123.269 122.820 -0.108 0.000 2.363 169 A HA 0.429 4.738 4.320 -0.017 0.000 0.270 169 A C 0.869 178.442 177.584 -0.017 0.000 1.121 169 A CA -0.024 51.983 52.037 -0.049 0.000 0.800 169 A CB 0.331 19.318 19.000 -0.021 0.000 1.052 169 A HN 0.383 nan 8.150 nan 0.000 0.493 170 D N 0.399 120.806 120.400 0.011 0.000 2.262 170 D HA 0.050 4.680 4.640 -0.017 0.000 0.212 170 D C -0.376 175.974 176.300 0.084 0.000 0.964 170 D CA 1.085 55.112 54.000 0.045 0.000 0.875 170 D CB 0.384 41.216 40.800 0.054 0.000 0.996 170 D HN 0.642 nan 8.370 nan 0.000 0.497 171 D N 0.155 120.616 120.400 0.102 0.000 2.601 171 D HA 0.395 5.024 4.640 -0.017 0.000 0.230 171 D C -0.606 175.753 176.300 0.099 0.000 1.106 171 D CA -0.492 53.585 54.000 0.128 0.000 0.873 171 D CB 3.402 44.334 40.800 0.220 0.000 1.515 171 D HN -0.270 nan 8.370 nan 0.000 0.468 172 V N 1.507 121.471 119.914 0.083 0.000 2.789 172 V HA 0.502 4.612 4.120 -0.017 0.000 0.311 172 V C -0.427 175.709 176.094 0.070 0.000 1.073 172 V CA -0.853 61.486 62.300 0.066 0.000 0.921 172 V CB 2.591 34.437 31.823 0.039 0.000 1.009 172 V HN 0.504 nan 8.190 nan 0.000 0.426 173 I N 2.939 123.553 120.570 0.073 0.000 2.439 173 I HA 0.424 4.584 4.170 -0.017 0.000 0.285 173 I C -0.562 175.583 176.117 0.048 0.000 1.021 173 I CA -0.347 60.994 61.300 0.067 0.000 1.091 173 I CB 1.371 39.431 38.000 0.099 0.000 1.242 173 I HN 0.733 nan 8.210 nan 0.000 0.439 174 D N 5.421 125.840 120.400 0.032 0.000 2.417 174 D HA -0.011 4.619 4.640 -0.017 0.000 0.250 174 D C -0.133 176.180 176.300 0.022 0.000 1.166 174 D CA 0.597 54.611 54.000 0.023 0.000 0.881 174 D CB 0.982 41.791 40.800 0.015 0.000 1.164 174 D HN 0.691 nan 8.370 nan 0.000 0.467 175 N N 2.615 121.328 118.700 0.021 0.000 2.143 175 N HA -0.038 4.691 4.740 -0.017 0.000 0.229 175 N C -0.538 174.980 175.510 0.014 0.000 1.294 175 N CA -0.362 52.699 53.050 0.019 0.000 0.883 175 N CB 0.079 38.582 38.487 0.026 0.000 1.148 175 N HN 0.485 nan 8.380 nan 0.000 0.511 176 N N -0.047 118.660 118.700 0.012 0.000 3.193 176 N HA 0.270 5.000 4.740 -0.017 0.000 0.312 176 N C 0.343 175.857 175.510 0.007 0.000 1.261 176 N CA -0.078 52.977 53.050 0.009 0.000 1.208 176 N CB 0.348 38.840 38.487 0.009 0.000 1.471 176 N HN 0.148 nan 8.380 nan 0.000 0.548 177 G N -0.145 108.659 108.800 0.007 0.000 2.588 177 G HA2 0.553 4.503 3.960 -0.017 0.000 0.281 177 G HA3 0.553 4.503 3.960 -0.017 0.000 0.281 177 G C -1.578 173.325 174.900 0.004 0.000 1.223 177 G CA -0.466 44.637 45.100 0.004 0.000 0.871 177 G HN 0.453 nan 8.290 nan 0.000 0.492 178 A N 0.798 123.619 122.820 0.001 0.000 2.388 178 A HA 0.632 4.942 4.320 -0.017 0.000 0.257 178 A C -1.467 176.116 177.584 -0.001 0.000 1.095 178 A CA -0.926 51.111 52.037 0.000 0.000 0.791 178 A CB 0.233 19.232 19.000 -0.002 0.000 1.029 178 A HN 0.385 nan 8.150 nan 0.000 0.489 179 P HA 0.085 nan 4.420 nan 0.000 0.261 179 P C -0.653 176.642 177.300 -0.009 0.000 1.650 179 P CA 0.410 63.509 63.100 -0.002 0.000 0.846 179 P CB 0.197 31.898 31.700 0.001 0.000 1.758 180 D N -0.465 119.928 120.400 -0.011 0.000 2.403 180 D HA 0.057 4.687 4.640 -0.017 0.000 0.280 180 D C 1.768 178.057 176.300 -0.020 0.000 1.091 180 D CA 0.116 54.106 54.000 -0.016 0.000 0.884 180 D CB -0.246 40.547 40.800 -0.013 0.000 1.427 180 D HN 0.133 nan 8.370 nan 0.000 0.504 181 A N 1.589 124.401 122.820 -0.014 0.000 2.121 181 A HA -0.078 4.232 4.320 -0.017 0.000 0.218 181 A C 2.016 179.588 177.584 -0.020 0.000 1.154 181 A CA 0.595 52.623 52.037 -0.015 0.000 0.679 181 A CB -0.499 18.496 19.000 -0.009 0.000 0.795 181 A HN 0.096 nan 8.150 nan 0.000 0.458 182 I N -0.031 120.526 120.570 -0.023 0.000 2.361 182 I HA -0.249 3.911 4.170 -0.017 0.000 0.251 182 I C 2.880 178.960 176.117 -0.060 0.000 1.133 182 I CA 1.160 62.440 61.300 -0.032 0.000 1.413 182 I CB -1.696 36.287 38.000 -0.028 0.000 1.073 182 I HN 0.379 nan 8.210 nan 0.000 0.424 183 A N 0.565 123.348 122.820 -0.061 0.000 1.884 183 A HA -0.325 3.985 4.320 -0.017 0.000 0.219 183 A C 2.637 180.178 177.584 -0.072 0.000 1.197 183 A CA 2.674 54.665 52.037 -0.076 0.000 0.637 183 A CB -1.078 17.889 19.000 -0.056 0.000 0.827 183 A HN 0.456 nan 8.150 nan 0.000 0.450 184 S N -0.273 115.397 115.700 -0.049 0.000 2.398 184 S HA -0.254 4.205 4.470 -0.017 0.000 0.220 184 S C 1.778 176.350 174.600 -0.046 0.000 1.038 184 S CA 1.885 60.061 58.200 -0.039 0.000 1.080 184 S CB -0.728 62.456 63.200 -0.027 0.000 1.039 184 S HN 0.601 nan 8.310 nan 0.000 0.419 185 D N 0.694 121.070 120.400 -0.040 0.000 2.133 185 D HA -0.117 4.513 4.640 -0.017 0.000 0.192 185 D C 2.149 178.414 176.300 -0.059 0.000 1.001 185 D CA 1.503 55.483 54.000 -0.034 0.000 0.844 185 D CB -0.906 39.888 40.800 -0.010 0.000 0.944 185 D HN 0.343 nan 8.370 nan 0.000 0.447 186 V N 1.579 121.419 119.914 -0.123 0.000 2.332 186 V HA -0.265 3.845 4.120 -0.017 0.000 0.248 186 V C 2.595 178.578 176.094 -0.186 0.000 1.055 186 V CA 1.819 63.952 62.300 -0.279 0.000 1.038 186 V CB -0.870 30.664 31.823 -0.483 0.000 0.651 186 V HN 0.213 nan 8.190 nan 0.000 0.450 187 A N 0.158 122.913 122.820 -0.109 0.000 1.851 187 A HA -0.298 4.011 4.320 -0.017 0.000 0.216 187 A C 2.410 180.014 177.584 0.035 0.000 1.195 187 A CA 2.334 54.365 52.037 -0.010 0.000 0.622 187 A CB -0.671 18.319 19.000 -0.018 0.000 0.831 187 A HN 0.488 nan 8.150 nan 0.000 0.444 188 R N -0.427 120.064 120.500 -0.015 0.000 2.094 188 R HA -0.161 4.168 4.340 -0.017 0.000 0.239 188 R C 2.131 178.393 176.300 -0.064 0.000 1.137 188 R CA 2.005 58.086 56.100 -0.031 0.000 0.943 188 R CB -0.535 29.741 30.300 -0.040 0.000 0.850 188 R HN 0.521 nan 8.270 nan 0.000 0.433 189 L N -0.622 120.536 121.223 -0.107 0.000 2.012 189 L HA -0.230 4.100 4.340 -0.017 0.000 0.210 189 L C 2.711 179.300 176.870 -0.469 0.000 1.073 189 L CA 1.846 56.469 54.840 -0.361 0.000 0.748 189 L CB -0.752 41.156 42.059 -0.252 0.000 0.891 189 L HN 0.416 nan 8.230 nan 0.000 0.431 190 H N 0.127 119.148 119.070 -0.081 0.000 2.353 190 H HA -0.213 4.332 4.556 -0.018 0.000 0.298 190 H C 2.045 177.451 175.328 0.129 0.000 1.103 190 H CA 1.735 57.921 56.048 0.230 0.000 1.293 190 H CB -0.006 29.893 29.762 0.229 0.000 1.372 190 H HN 0.319 nan 8.280 nan 0.000 0.501 191 A N -0.323 122.457 122.820 -0.066 0.000 1.898 191 A HA -0.201 4.108 4.320 -0.017 0.000 0.216 191 A C 2.424 179.975 177.584 -0.056 0.000 1.181 191 A CA 1.670 53.645 52.037 -0.105 0.000 0.620 191 A CB -1.126 17.860 19.000 -0.023 0.000 0.819 191 A HN 0.800 nan 8.150 nan 0.000 0.442 192 H N -2.474 116.479 119.070 -0.194 0.000 2.389 192 H HA -0.162 4.384 4.556 -0.017 0.000 0.299 192 H C 1.833 177.084 175.328 -0.129 0.000 1.081 192 H CA 1.509 57.458 56.048 -0.165 0.000 1.345 192 H CB -0.025 29.623 29.762 -0.190 0.000 1.393 192 H HN 0.526 nan 8.280 nan 0.000 0.520 193 Y N 0.887 121.001 120.300 -0.310 0.000 2.181 193 Y HA -0.182 4.358 4.550 -0.016 0.000 0.288 193 Y C 2.700 178.259 175.900 -0.568 0.000 1.146 193 Y CA 0.673 58.372 58.100 -0.668 0.000 1.164 193 Y CB -0.758 37.035 38.460 -1.111 0.000 0.982 193 Y HN 0.216 nan 8.280 nan 0.000 0.515 194 L N -0.569 120.579 121.223 -0.126 0.000 2.046 194 L HA -0.266 4.064 4.340 -0.017 0.000 0.208 194 L C 2.541 179.368 176.870 -0.072 0.000 1.077 194 L CA 1.476 56.304 54.840 -0.021 0.000 0.747 194 L CB -0.627 41.407 42.059 -0.041 0.000 0.896 194 L HN 0.189 nan 8.230 nan 0.000 0.432 195 Q N 0.079 119.835 119.800 -0.074 0.000 2.061 195 Q HA -0.206 4.124 4.340 -0.017 0.000 0.204 195 Q C 2.362 178.299 176.000 -0.104 0.000 0.984 195 Q CA 1.628 57.410 55.803 -0.036 0.000 0.846 195 Q CB -0.072 28.699 28.738 0.055 0.000 0.902 195 Q HN 0.465 nan 8.270 nan 0.000 0.421 196 L N -0.371 120.693 121.223 -0.265 0.000 2.017 196 L HA -0.182 4.147 4.340 -0.017 0.000 0.208 196 L C 2.523 179.054 176.870 -0.566 0.000 1.073 196 L CA 1.008 55.567 54.840 -0.468 0.000 0.745 196 L CB -0.702 40.874 42.059 -0.805 0.000 0.894 196 L HN 0.267 nan 8.230 nan 0.000 0.432 197 A N 0.348 122.777 122.820 -0.653 0.000 1.917 197 A HA -0.255 4.055 4.320 -0.017 0.000 0.219 197 A C 2.504 180.171 177.584 0.137 0.000 1.182 197 A CA 2.284 54.133 52.037 -0.312 0.000 0.633 197 A CB -0.783 18.178 19.000 -0.065 0.000 0.819 197 A HN 0.549 nan 8.150 nan 0.000 0.448 198 S N -0.191 115.540 115.700 0.052 0.000 2.481 198 S HA -0.156 4.303 4.470 -0.017 0.000 0.231 198 S C 1.749 176.399 174.600 0.082 0.000 0.996 198 S CA 1.099 59.351 58.200 0.085 0.000 0.942 198 S CB -0.345 62.880 63.200 0.042 0.000 0.768 198 S HN 0.856 nan 8.310 nan 0.000 0.520 199 Q N 0.189 120.042 119.800 0.089 0.000 2.350 199 Q HA 0.221 4.551 4.340 -0.017 0.000 0.225 199 Q C 1.828 177.891 176.000 0.104 0.000 0.878 199 Q CA 0.052 55.895 55.803 0.068 0.000 0.935 199 Q CB -0.802 27.963 28.738 0.045 0.000 1.099 199 Q HN 0.656 nan 8.270 nan 0.000 0.527 200 F N 0.767 120.709 119.950 -0.014 0.000 2.161 200 F HA -0.115 4.400 4.527 -0.020 0.000 0.300 200 F C 1.623 177.460 175.800 0.062 0.000 1.089 200 F CA 0.814 58.849 58.000 0.059 0.000 1.282 200 F CB -0.434 38.679 39.000 0.187 0.000 1.010 200 F HN -0.137 nan 8.300 nan 0.000 0.485 201 V N 0.366 119.739 119.914 -0.902 0.000 2.295 201 V HA -0.258 3.851 4.120 -0.017 0.000 0.246 201 V C 2.324 178.238 176.094 -0.300 0.000 1.049 201 V CA 2.278 64.126 62.300 -0.754 0.000 1.024 201 V CB -0.769 30.674 31.823 -0.633 0.000 0.648 201 V HN 0.517 nan 8.190 nan 0.000 0.447 202 S N -2.052 113.539 115.700 -0.182 0.000 2.503 202 S HA 0.051 4.511 4.470 -0.017 0.000 0.215 202 S C 0.959 175.532 174.600 -0.046 0.000 1.003 202 S CA -0.167 57.977 58.200 -0.093 0.000 0.910 202 S CB -0.076 63.083 63.200 -0.069 0.000 0.790 202 S HN 0.652 nan 8.310 nan 0.000 0.514 203 Q N 1.820 121.606 119.800 -0.024 0.000 2.520 203 Q HA -0.107 4.223 4.340 -0.017 0.000 0.320 203 Q C 0.890 176.898 176.000 0.014 0.000 1.104 203 Q CA 0.246 56.057 55.803 0.014 0.000 1.062 203 Q CB 0.423 29.194 28.738 0.055 0.000 1.005 203 Q HN 0.144 nan 8.270 nan 0.000 0.390 204 E N 3.621 123.827 120.200 0.010 0.000 2.028 204 E HA -0.058 4.281 4.350 -0.017 0.000 0.191 204 E C -0.379 176.232 176.600 0.019 0.000 0.988 204 E CA 1.461 57.867 56.400 0.010 0.000 0.799 204 E CB 0.381 30.085 29.700 0.006 0.000 0.755 204 E HN 0.458 nan 8.360 nan 0.000 0.447 205 K N 0.338 120.753 120.400 0.025 0.000 2.270 205 K HA 0.382 4.691 4.320 -0.017 0.000 0.255 205 K C -2.601 174.024 176.600 0.041 0.000 0.936 205 K CA -2.180 54.125 56.287 0.029 0.000 0.809 205 K CB 1.755 34.270 32.500 0.024 0.000 1.131 205 K HN -0.120 nan 8.250 nan 0.000 0.427 206 P HA -0.058 nan 4.420 nan 0.000 0.262 206 P C -0.676 176.659 177.300 0.057 0.000 1.182 206 P CA 0.633 63.767 63.100 0.057 0.000 0.761 206 P CB 0.388 32.118 31.700 0.050 0.000 0.795 207 E N 0.000 120.243 120.200 0.071 0.000 2.725 207 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 207 E CA 0.000 56.443 56.400 0.072 0.000 0.976 207 E CB 0.000 29.738 29.700 0.063 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440