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 3i1p_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 0.126 120.284 120.200 -0.070 0.000 2.446 2 E HA 0.727 5.077 4.350 -0.000 0.000 0.267 2 E C -1.546 174.972 176.600 -0.137 0.000 0.955 2 E CA -1.197 55.142 56.400 -0.102 0.000 0.842 2 E CB 2.079 31.736 29.700 -0.071 0.000 1.504 2 E HN 0.232 nan 8.360 nan 0.000 0.438 3 L N 1.845 122.977 121.223 -0.151 0.000 2.408 3 L HA 0.272 4.612 4.340 -0.000 0.000 0.257 3 L C -1.248 175.559 176.870 -0.105 0.000 1.053 3 L CA -0.484 54.260 54.840 -0.160 0.000 0.922 3 L CB 1.287 43.204 42.059 -0.236 0.000 1.261 3 L HN 0.282 nan 8.230 nan 0.000 0.458 4 V N 4.889 124.755 119.914 -0.080 0.000 2.617 4 V HA -0.009 4.111 4.120 -0.000 0.000 0.304 4 V C 1.117 177.174 176.094 -0.063 0.000 1.040 4 V CA 0.195 62.458 62.300 -0.061 0.000 1.149 4 V CB 0.294 32.087 31.823 -0.049 0.000 0.914 4 V HN 0.548 nan 8.190 nan 0.000 0.487 5 L N 4.223 125.412 121.223 -0.055 0.000 2.598 5 L HA 0.252 4.592 4.340 -0.000 0.000 0.202 5 L C 1.941 178.773 176.870 -0.063 0.000 1.190 5 L CA -0.213 54.592 54.840 -0.058 0.000 0.869 5 L CB -0.125 41.908 42.059 -0.044 0.000 1.529 5 L HN 0.658 nan 8.230 nan 0.000 0.520 6 K N 0.472 120.827 120.400 -0.075 0.000 1.990 6 K HA -0.239 4.081 4.320 -0.000 0.000 0.225 6 K C 0.364 176.931 176.600 -0.055 0.000 1.053 6 K CA 2.705 58.941 56.287 -0.085 0.000 0.982 6 K CB -0.078 32.363 32.500 -0.099 0.000 0.734 6 K HN 0.919 nan 8.250 nan 0.000 0.448 7 D N -3.141 117.236 120.400 -0.037 0.000 2.557 7 D HA 0.138 4.778 4.640 -0.000 0.000 0.317 7 D C 0.665 176.955 176.300 -0.017 0.000 1.403 7 D CA 0.309 54.294 54.000 -0.025 0.000 0.886 7 D CB -0.121 40.667 40.800 -0.020 0.000 1.363 7 D HN 0.255 nan 8.370 nan 0.000 0.458 8 A N 0.605 123.415 122.820 -0.016 0.000 2.119 8 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 8 A C 1.706 179.282 177.584 -0.013 0.000 1.152 8 A CA 1.523 53.554 52.037 -0.009 0.000 0.708 8 A CB -0.370 18.628 19.000 -0.004 0.000 0.805 8 A HN 0.135 nan 8.150 nan 0.000 0.460 9 Q N -1.382 118.406 119.800 -0.020 0.000 2.284 9 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 9 Q C 1.084 177.071 176.000 -0.022 0.000 0.682 9 Q CA 1.482 57.271 55.803 -0.022 0.000 1.401 9 Q CB -2.532 26.195 28.738 -0.018 0.000 1.643 9 Q HN 0.527 nan 8.270 nan 0.000 0.717 10 S N -0.398 115.290 115.700 -0.019 0.000 2.469 10 S HA 0.229 4.699 4.470 -0.000 0.000 0.238 10 S C 1.088 175.672 174.600 -0.026 0.000 0.998 10 S CA 1.044 59.233 58.200 -0.018 0.000 0.957 10 S CB -0.762 62.430 63.200 -0.012 0.000 0.764 10 S HN 1.323 nan 8.310 nan 0.000 0.514 11 A N 0.196 122.995 122.820 -0.035 0.000 6.500 11 A HA -0.130 4.190 4.320 -0.000 0.000 0.250 11 A C 0.393 177.946 177.584 -0.051 0.000 2.143 11 A CA 0.858 52.866 52.037 -0.048 0.000 0.705 11 A CB -1.184 17.788 19.000 -0.047 0.000 1.015 11 A HN 0.779 nan 8.150 nan 0.000 0.374 12 L N -1.958 119.224 121.223 -0.068 0.000 3.857 12 L HA 0.351 4.691 4.340 -0.000 0.000 0.369 12 L C 0.570 177.392 176.870 -0.079 0.000 1.105 12 L CA 2.347 57.146 54.840 -0.068 0.000 1.360 12 L CB -0.367 41.646 42.059 -0.077 0.000 1.813 12 L HN 1.984 nan 8.230 nan 0.000 0.630 13 T N 0.248 114.744 114.554 -0.096 0.000 0.559 13 T HA -0.014 4.336 4.350 -0.000 0.000 0.772 13 T C -0.457 174.171 174.700 -0.121 0.000 0.992 13 T CA 0.910 62.955 62.100 -0.092 0.000 4.066 13 T CB -1.013 67.824 68.868 -0.052 0.000 2.296 13 T HN 0.777 nan 8.240 nan 0.000 0.396 14 V N 0.831 120.653 119.914 -0.153 0.000 2.656 14 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 14 V C 0.575 176.660 176.094 -0.015 0.000 1.051 14 V CA -0.586 61.622 62.300 -0.154 0.000 0.893 14 V CB 2.175 33.678 31.823 -0.533 0.000 0.999 14 V HN 1.283 nan 8.190 nan 0.000 0.426 15 S N 1.159 116.896 115.700 0.062 0.000 2.546 15 S HA 0.055 4.525 4.470 -0.000 0.000 0.290 15 S C 0.840 175.509 174.600 0.115 0.000 1.290 15 S CA 0.572 58.818 58.200 0.077 0.000 1.069 15 S CB 0.831 64.079 63.200 0.079 0.000 0.846 15 S HN 1.136 nan 8.310 nan 0.000 0.495 16 E N 2.455 122.702 120.200 0.078 0.000 2.401 16 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 16 E C 1.654 178.302 176.600 0.080 0.000 1.023 16 E CA 1.641 58.090 56.400 0.081 0.000 0.859 16 E CB -0.481 29.248 29.700 0.049 0.000 0.780 16 E HN 0.926 nan 8.360 nan 0.000 0.523 17 T N -2.933 111.666 114.554 0.075 0.000 2.684 17 T HA -0.138 4.212 4.350 -0.000 0.000 0.253 17 T C 1.956 176.683 174.700 0.045 0.000 1.057 17 T CA 1.476 63.608 62.100 0.053 0.000 1.162 17 T CB -1.100 67.793 68.868 0.043 0.000 0.868 17 T HN 0.201 nan 8.240 nan 0.000 0.409 18 T N -1.338 113.254 114.554 0.064 0.000 3.252 18 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 18 T C -0.309 174.333 174.700 -0.096 0.000 1.123 18 T CA -0.475 61.620 62.100 -0.008 0.000 1.006 18 T CB -0.910 67.969 68.868 0.019 0.000 0.992 18 T HN 0.306 nan 8.240 nan 0.000 0.547 19 F N 0.653 120.603 119.950 0.000 0.000 3.051 19 F HA 0.554 5.081 4.527 0.000 0.000 0.363 19 F C 0.434 176.232 175.800 -0.003 0.000 1.257 19 F CA -0.559 57.439 58.000 -0.004 0.000 1.126 19 F CB 1.716 40.712 39.000 -0.007 0.000 1.476 19 F HN 0.254 nan 8.300 nan 0.000 0.576 20 G N 3.515 112.389 108.800 0.123 0.000 2.867 20 G HA2 0.124 4.084 3.960 -0.000 0.000 0.182 20 G HA3 0.124 4.084 3.960 -0.000 0.000 0.182 20 G C -1.040 173.886 174.900 0.044 0.000 1.029 20 G CA -0.712 44.439 45.100 0.086 0.000 1.093 20 G HN 0.728 nan 8.290 nan 0.000 0.585 21 R N -0.556 119.958 120.500 0.025 0.000 2.795 21 R HA 0.746 5.086 4.340 -0.000 0.000 0.268 21 R C -0.912 175.413 176.300 0.042 0.000 1.041 21 R CA -1.186 54.929 56.100 0.025 0.000 0.927 21 R CB 0.783 31.089 30.300 0.011 0.000 1.235 21 R HN 0.027 nan 8.270 nan 0.000 0.463 22 D N 0.151 120.583 120.400 0.054 0.000 2.346 22 D HA 0.052 4.692 4.640 -0.000 0.000 0.249 22 D C -0.687 175.716 176.300 0.172 0.000 1.308 22 D CA 0.239 54.292 54.000 0.089 0.000 0.987 22 D CB 0.301 41.140 40.800 0.064 0.000 1.114 22 D HN 0.266 nan 8.370 nan 0.000 0.529 23 F N 1.301 121.241 119.950 -0.016 0.000 2.366 23 F HA 0.211 4.738 4.527 0.000 0.000 0.357 23 F C -0.171 175.621 175.800 -0.013 0.000 1.107 23 F CA -1.055 56.934 58.000 -0.018 0.000 1.208 23 F CB -0.424 38.567 39.000 -0.014 0.000 1.464 23 F HN -0.061 nan 8.300 nan 0.000 0.501 24 N N 4.680 123.296 118.700 -0.139 0.000 2.454 24 N HA -0.071 4.669 4.740 -0.000 0.000 0.285 24 N C 1.479 176.731 175.510 -0.431 0.000 1.233 24 N CA 0.339 53.256 53.050 -0.221 0.000 1.036 24 N CB 0.230 38.656 38.487 -0.103 0.000 1.423 24 N HN 0.743 nan 8.380 nan 0.000 0.495 25 E N 1.971 121.822 120.200 -0.583 0.000 2.097 25 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 25 E C 1.502 177.939 176.600 -0.271 0.000 1.000 25 E CA 1.320 57.359 56.400 -0.603 0.000 0.804 25 E CB 0.228 29.667 29.700 -0.435 0.000 0.740 25 E HN 0.625 nan 8.360 nan 0.000 0.454 26 A N 0.652 123.364 122.820 -0.179 0.000 1.929 26 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 26 A C 2.070 179.641 177.584 -0.022 0.000 1.176 26 A CA 1.059 53.052 52.037 -0.073 0.000 0.628 26 A CB -0.478 18.483 19.000 -0.066 0.000 0.816 26 A HN 0.348 nan 8.150 nan 0.000 0.444 27 L N 0.600 121.787 121.223 -0.059 0.000 2.056 27 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 27 L C 2.453 179.313 176.870 -0.017 0.000 1.078 27 L CA 2.404 57.226 54.840 -0.030 0.000 0.749 27 L CB -0.484 41.551 42.059 -0.041 0.000 0.901 27 L HN 0.355 nan 8.230 nan 0.000 0.433 28 V N -3.202 116.683 119.914 -0.049 0.000 2.548 28 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 28 V C 2.466 178.579 176.094 0.032 0.000 1.055 28 V CA 1.785 64.078 62.300 -0.012 0.000 1.065 28 V CB -1.286 30.531 31.823 -0.010 0.000 0.681 28 V HN 0.610 nan 8.190 nan 0.000 0.462 29 H N 0.392 119.423 119.070 -0.063 0.000 2.428 29 H HA -0.001 4.555 4.556 -0.000 0.000 0.296 29 H C 2.297 177.626 175.328 0.002 0.000 1.062 29 H CA 1.980 58.010 56.048 -0.029 0.000 1.350 29 H CB 0.016 29.747 29.762 -0.052 0.000 1.403 29 H HN 0.577 nan 8.280 nan 0.000 0.533 30 Q N 0.429 120.267 119.800 0.064 0.000 2.436 30 Q HA -0.047 4.293 4.340 -0.000 0.000 0.209 30 Q C 1.334 177.351 176.000 0.029 0.000 0.965 30 Q CA 1.173 57.001 55.803 0.040 0.000 0.910 30 Q CB 0.323 29.088 28.738 0.045 0.000 0.980 30 Q HN 0.517 nan 8.270 nan 0.000 0.491 31 V N -3.252 116.682 119.914 0.034 0.000 3.477 31 V HA 0.138 4.258 4.120 -0.000 0.000 0.297 31 V C 1.199 177.366 176.094 0.123 0.000 1.433 31 V CA 0.459 62.814 62.300 0.092 0.000 1.052 31 V CB 0.626 32.517 31.823 0.115 0.000 0.895 31 V HN 0.223 nan 8.190 nan 0.000 0.438 32 V N -3.069 116.857 119.914 0.020 0.000 3.455 32 V HA 0.316 4.436 4.120 -0.000 0.000 0.250 32 V C 1.933 178.003 176.094 -0.040 0.000 1.230 32 V CA 1.150 63.452 62.300 0.003 0.000 1.105 32 V CB 0.233 32.012 31.823 -0.074 0.000 0.850 32 V HN 0.172 nan 8.190 nan 0.000 0.461 33 V N 1.168 120.990 119.914 -0.153 0.000 3.052 33 V HA 0.243 4.363 4.120 -0.000 0.000 0.254 33 V C 2.895 178.987 176.094 -0.003 0.000 1.100 33 V CA 1.513 63.746 62.300 -0.113 0.000 1.112 33 V CB -0.133 31.567 31.823 -0.205 0.000 0.738 33 V HN 0.575 nan 8.190 nan 0.000 0.469 34 A N -1.033 121.800 122.820 0.022 0.000 2.067 34 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 34 A C 2.051 179.682 177.584 0.078 0.000 1.156 34 A CA 1.092 53.157 52.037 0.046 0.000 0.683 34 A CB -0.510 18.515 19.000 0.041 0.000 0.808 34 A HN 0.553 nan 8.150 nan 0.000 0.455 35 Y N 0.555 120.855 120.300 -0.001 0.000 2.220 35 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 35 Y C 2.599 178.503 175.900 0.006 0.000 1.129 35 Y CA 0.692 58.801 58.100 0.015 0.000 1.161 35 Y CB -0.570 37.906 38.460 0.027 0.000 0.997 35 Y HN 0.298 nan 8.280 nan 0.000 0.522 36 A N 0.691 123.660 122.820 0.248 0.000 2.084 36 A HA 0.059 4.379 4.320 -0.000 0.000 0.221 36 A C 1.580 179.218 177.584 0.090 0.000 1.161 36 A CA 0.965 53.088 52.037 0.144 0.000 0.653 36 A CB -1.430 17.602 19.000 0.053 0.000 0.802 36 A HN 0.415 nan 8.150 nan 0.000 0.457 37 A N -2.436 120.427 122.820 0.072 0.000 2.371 37 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 37 A C 1.699 179.300 177.584 0.029 0.000 1.089 37 A CA 0.446 52.516 52.037 0.053 0.000 0.794 37 A CB -0.104 18.930 19.000 0.057 0.000 1.029 37 A HN 1.947 nan 8.150 nan 0.000 0.488 38 G N 0.617 109.442 108.800 0.042 0.000 2.640 38 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.226 38 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.226 38 G C 1.433 176.350 174.900 0.029 0.000 1.222 38 G CA 1.094 46.202 45.100 0.013 0.000 0.729 38 G HN 2.013 nan 8.290 nan 0.000 0.516 39 A N 0.286 123.135 122.820 0.047 0.000 2.119 39 A HA 0.448 4.768 4.320 -0.000 0.000 0.217 39 A C 1.556 179.168 177.584 0.047 0.000 1.153 39 A CA 1.969 54.048 52.037 0.069 0.000 0.692 39 A CB -0.130 18.944 19.000 0.125 0.000 0.799 39 A HN 0.963 nan 8.150 nan 0.000 0.458 40 R N 0.763 121.284 120.500 0.034 0.000 2.296 40 R HA 0.318 4.658 4.340 -0.000 0.000 0.327 40 R C 0.642 176.984 176.300 0.071 0.000 1.137 40 R CA -0.086 56.005 56.100 -0.015 0.000 1.020 40 R CB -0.221 30.011 30.300 -0.113 0.000 1.110 40 R HN 0.568 nan 8.270 nan 0.000 0.499 41 Q N 2.819 122.660 119.800 0.069 0.000 1.596 41 Q HA 0.109 4.449 4.340 -0.000 0.000 0.476 41 Q C 0.297 176.434 176.000 0.228 0.000 0.959 41 Q CA 2.070 57.941 55.803 0.114 0.000 0.901 41 Q CB -0.020 28.759 28.738 0.069 0.000 0.932 41 Q HN 0.799 nan 8.270 nan 0.000 0.389 42 G N -1.749 107.172 108.800 0.202 0.000 2.104 42 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.055 42 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.055 42 G C -0.407 174.570 174.900 0.129 0.000 0.815 42 G CA 0.612 45.876 45.100 0.272 0.000 1.125 42 G HN 1.056 nan 8.290 nan 0.000 0.379 43 T N 0.326 114.924 114.554 0.075 0.000 3.580 43 T HA -0.169 4.181 4.350 -0.000 0.000 0.402 43 T C 0.158 174.888 174.700 0.050 0.000 0.765 43 T CA 1.619 63.748 62.100 0.048 0.000 2.064 43 T CB -1.662 67.231 68.868 0.042 0.000 1.724 43 T HN 0.928 nan 8.240 nan 0.000 0.719 44 R N 0.878 121.408 120.500 0.049 0.000 2.410 44 R HA 0.829 5.169 4.340 -0.000 0.000 0.288 44 R C 1.293 177.614 176.300 0.034 0.000 1.051 44 R CA 0.040 56.168 56.100 0.047 0.000 1.021 44 R CB 1.191 31.523 30.300 0.054 0.000 1.032 44 R HN 0.668 nan 8.270 nan 0.000 0.481 45 A N 2.032 124.871 122.820 0.032 0.000 3.983 45 A HA 0.216 4.536 4.320 -0.000 0.000 0.161 45 A C -0.433 177.168 177.584 0.028 0.000 1.632 45 A CA 0.398 52.451 52.037 0.026 0.000 1.257 45 A CB -0.064 18.950 19.000 0.024 0.000 1.295 45 A HN 0.651 nan 8.150 nan 0.000 0.522 46 Q N -1.972 117.844 119.800 0.027 0.000 3.229 46 Q HA -0.067 4.273 4.340 -0.000 0.000 0.025 46 Q C -1.397 174.615 176.000 0.020 0.000 1.711 46 Q CA 0.711 56.531 55.803 0.028 0.000 0.236 46 Q CB -0.856 27.905 28.738 0.039 0.000 0.813 46 Q HN 0.773 nan 8.270 nan 0.000 0.322 47 K N 0.633 121.042 120.400 0.016 0.000 2.523 47 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 47 K C -0.027 176.569 176.600 -0.006 0.000 0.932 47 K CA -0.254 56.036 56.287 0.005 0.000 0.812 47 K CB 2.044 34.546 32.500 0.003 0.000 1.326 47 K HN 0.796 nan 8.250 nan 0.000 0.433 48 T N -1.665 112.879 114.554 -0.016 0.000 2.771 48 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 48 T C 0.962 175.634 174.700 -0.046 0.000 1.005 48 T CA -0.627 61.449 62.100 -0.041 0.000 0.944 48 T CB 0.462 69.304 68.868 -0.043 0.000 1.147 48 T HN 0.743 nan 8.240 nan 0.000 0.534 49 R N -0.187 120.274 120.500 -0.066 0.000 2.340 49 R HA 0.449 4.789 4.340 -0.000 0.000 0.215 49 R C 1.297 177.563 176.300 -0.058 0.000 1.017 49 R CA 0.443 56.503 56.100 -0.067 0.000 1.111 49 R CB -0.565 29.683 30.300 -0.087 0.000 1.049 49 R HN 0.575 nan 8.270 nan 0.000 0.490 50 A N 0.819 123.613 122.820 -0.044 0.000 2.026 50 A HA 0.109 4.429 4.320 -0.000 0.000 0.201 50 A C 1.593 179.162 177.584 -0.025 0.000 1.318 50 A CA -0.247 51.770 52.037 -0.034 0.000 0.857 50 A CB 0.294 19.277 19.000 -0.028 0.000 0.939 50 A HN 0.210 nan 8.150 nan 0.000 0.476 51 E N 0.631 120.819 120.200 -0.020 0.000 2.208 51 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 51 E C 0.400 176.993 176.600 -0.011 0.000 0.988 51 E CA 0.340 56.733 56.400 -0.012 0.000 0.828 51 E CB -0.515 29.181 29.700 -0.007 0.000 0.763 51 E HN 0.309 nan 8.360 nan 0.000 0.478 52 V N 2.509 122.413 119.914 -0.016 0.000 2.694 52 V HA -0.007 4.113 4.120 -0.000 0.000 0.306 52 V C 0.827 176.912 176.094 -0.014 0.000 1.054 52 V CA 0.660 62.953 62.300 -0.012 0.000 1.161 52 V CB 0.701 32.515 31.823 -0.015 0.000 0.916 52 V HN 0.233 nan 8.190 nan 0.000 0.490 53 T N 2.030 116.581 114.554 -0.005 0.000 2.905 53 T HA 0.807 5.157 4.350 -0.000 0.000 0.283 53 T C 0.614 175.313 174.700 -0.001 0.000 1.031 53 T CA 0.510 62.607 62.100 -0.006 0.000 1.002 53 T CB 1.993 70.860 68.868 -0.002 0.000 1.200 53 T HN 1.259 nan 8.240 nan 0.000 0.560 54 G N 0.678 109.477 108.800 -0.001 0.000 3.736 54 G HA2 0.152 4.112 3.960 -0.000 0.000 0.196 54 G HA3 0.152 4.112 3.960 -0.000 0.000 0.196 54 G C 0.473 175.372 174.900 -0.002 0.000 1.811 54 G CA 0.793 45.894 45.100 0.003 0.000 1.175 54 G HN 1.998 nan 8.290 nan 0.000 0.429 55 S N -2.316 113.377 115.700 -0.012 0.000 5.203 55 S HA 0.543 5.013 4.470 -0.000 0.000 0.202 55 S C 0.834 175.421 174.600 -0.023 0.000 1.245 55 S CA 1.129 59.321 58.200 -0.013 0.000 0.991 55 S CB 0.465 63.661 63.200 -0.007 0.000 1.932 55 S HN 2.149 nan 8.310 nan 0.000 0.521 56 G N 0.609 109.394 108.800 -0.024 0.000 5.310 56 G HA2 0.279 4.239 3.960 -0.000 0.000 0.203 56 G HA3 0.279 4.239 3.960 -0.000 0.000 0.203 56 G C -0.762 174.124 174.900 -0.023 0.000 0.800 56 G CA -0.463 44.619 45.100 -0.030 0.000 0.754 56 G HN 0.369 nan 8.290 nan 0.000 0.308 57 K N 1.192 121.577 120.400 -0.026 0.000 2.379 57 K HA 0.329 4.649 4.320 -0.000 0.000 0.284 57 K C -0.283 176.291 176.600 -0.044 0.000 1.044 57 K CA 0.066 56.346 56.287 -0.013 0.000 0.974 57 K CB 1.205 33.701 32.500 -0.006 0.000 0.962 57 K HN 0.112 nan 8.250 nan 0.000 0.474 58 K N 4.653 125.062 120.400 0.014 0.000 2.404 58 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 58 K C -2.527 174.041 176.600 -0.053 0.000 1.026 58 K CA -1.785 54.488 56.287 -0.023 0.000 0.951 58 K CB 1.165 33.799 32.500 0.224 0.000 1.203 58 K HN 0.222 nan 8.250 nan 0.000 0.446 59 P HA 0.188 nan 4.420 nan 0.000 0.275 59 P C -0.683 176.321 177.300 -0.493 0.000 1.227 59 P CA -0.290 62.680 63.100 -0.216 0.000 0.781 59 P CB 0.610 32.222 31.700 -0.147 0.000 0.906 60 W N 0.590 121.901 121.300 0.017 0.000 4.478 60 W HA 0.317 4.977 4.660 0.000 0.000 0.444 60 W C 1.020 177.550 176.519 0.019 0.000 3.462 60 W CA -0.374 56.979 57.345 0.013 0.000 1.138 60 W CB -0.044 29.414 29.460 -0.002 0.000 2.115 60 W HN 0.031 nan 8.180 nan 0.000 0.354 61 R N 0.946 121.678 120.500 0.386 0.000 3.884 61 R HA -0.270 4.070 4.340 -0.000 0.000 0.464 61 R C 0.981 177.405 176.300 0.206 0.000 0.963 61 R CA 1.844 58.067 56.100 0.205 0.000 1.408 61 R CB -1.734 28.649 30.300 0.139 0.000 2.054 61 R HN 0.735 nan 8.270 nan 0.000 0.522 62 Q N 0.379 120.399 119.800 0.367 0.000 2.656 62 Q HA -0.271 4.069 4.340 -0.000 0.000 0.471 62 Q C -0.565 175.536 176.000 0.167 0.000 0.510 62 Q CA 2.619 58.626 55.803 0.340 0.000 1.002 62 Q CB -0.428 28.464 28.738 0.257 0.000 2.019 62 Q HN 0.169 nan 8.270 nan 0.000 1.094 63 K N 1.042 121.502 120.400 0.101 0.000 2.253 63 K HA 0.111 4.431 4.320 -0.000 0.000 0.273 63 K C 0.366 176.999 176.600 0.055 0.000 1.118 63 K CA 1.194 57.520 56.287 0.065 0.000 1.100 63 K CB -0.322 32.198 32.500 0.033 0.000 0.932 63 K HN 0.692 nan 8.250 nan 0.000 0.433 64 G N 1.464 110.299 108.800 0.058 0.000 2.559 64 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.202 64 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.202 64 G C 0.301 175.230 174.900 0.048 0.000 0.992 64 G CA 0.011 45.138 45.100 0.046 0.000 0.764 64 G HN 0.561 nan 8.290 nan 0.000 0.525 65 T N -0.887 113.703 114.554 0.060 0.000 2.938 65 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 65 T C 1.787 176.514 174.700 0.045 0.000 1.028 65 T CA 0.854 62.987 62.100 0.055 0.000 1.005 65 T CB 1.196 70.107 68.868 0.071 0.000 1.157 65 T HN 0.680 nan 8.240 nan 0.000 0.550 66 G N 1.433 110.253 108.800 0.035 0.000 2.434 66 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 66 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 66 G C 0.604 175.520 174.900 0.027 0.000 1.202 66 G CA 0.667 45.782 45.100 0.026 0.000 0.788 66 G HN 0.974 nan 8.290 nan 0.000 0.539 67 R N 0.477 120.993 120.500 0.027 0.000 2.678 67 R HA 0.339 4.679 4.340 -0.000 0.000 0.264 67 R C -0.168 176.156 176.300 0.039 0.000 0.995 67 R CA 0.511 56.626 56.100 0.025 0.000 1.098 67 R CB 0.299 30.613 30.300 0.025 0.000 0.949 67 R HN 0.169 nan 8.270 nan 0.000 0.422 68 A N 3.337 126.179 122.820 0.036 0.000 2.391 68 A HA 0.326 4.646 4.320 -0.000 0.000 0.316 68 A C 0.514 178.120 177.584 0.037 0.000 1.381 68 A CA -0.373 51.693 52.037 0.049 0.000 0.998 68 A CB -0.038 18.989 19.000 0.045 0.000 1.147 68 A HN 0.987 nan 8.150 nan 0.000 0.545 69 R N 1.047 121.589 120.500 0.069 0.000 2.306 69 R HA -0.301 4.039 4.340 -0.000 0.000 0.154 69 R C 0.885 176.881 176.300 -0.507 0.000 0.920 69 R CA 2.751 58.876 56.100 0.041 0.000 1.435 69 R CB -1.649 28.737 30.300 0.143 0.000 0.519 69 R HN 1.987 nan 8.270 nan 0.000 0.580 70 S N -0.984 114.467 115.700 -0.415 0.000 3.978 70 S HA -0.117 4.353 4.470 -0.000 0.000 0.402 70 S C 0.990 174.949 174.600 -1.068 0.000 0.927 70 S CA 1.505 59.375 58.200 -0.549 0.000 1.197 70 S CB -1.454 61.541 63.200 -0.343 0.000 0.855 70 S HN 1.002 nan 8.310 nan 0.000 0.524 71 G N 1.075 109.439 108.800 -0.726 0.000 2.529 71 G HA2 0.070 4.030 3.960 -0.000 0.000 0.219 71 G HA3 0.070 4.030 3.960 -0.000 0.000 0.219 71 G C 0.561 175.238 174.900 -0.373 0.000 1.177 71 G CA 1.133 46.011 45.100 -0.369 0.000 0.773 71 G HN 1.533 nan 8.290 nan 0.000 0.573 72 S N -1.999 113.391 115.700 -0.516 0.000 2.564 72 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 72 S C 0.147 174.200 174.600 -0.912 0.000 1.124 72 S CA -0.719 57.176 58.200 -0.508 0.000 0.869 72 S CB 1.656 64.676 63.200 -0.299 0.000 1.105 72 S HN 0.237 nan 8.310 nan 0.000 0.472 73 I N 2.902 123.040 120.570 -0.720 0.000 3.528 73 I HA 0.257 4.427 4.170 -0.000 0.000 0.298 73 I C 0.991 176.668 176.117 -0.733 0.000 1.281 73 I CA 1.220 62.014 61.300 -0.843 0.000 1.269 73 I CB -0.385 37.461 38.000 -0.258 0.000 1.013 73 I HN 0.605 nan 8.210 nan 0.000 0.512 74 K N -0.533 119.512 120.400 -0.592 0.000 2.477 74 K HA 0.214 4.534 4.320 -0.000 0.000 0.208 74 K C 0.750 177.251 176.600 -0.164 0.000 1.117 74 K CA 0.234 56.367 56.287 -0.256 0.000 1.039 74 K CB 0.453 32.861 32.500 -0.155 0.000 0.937 74 K HN 0.362 nan 8.250 nan 0.000 0.570 75 S N 1.436 116.994 115.700 -0.237 0.000 2.566 75 S HA 0.056 4.526 4.470 -0.000 0.000 0.280 75 S C -1.911 172.719 174.600 0.050 0.000 1.343 75 S CA -0.855 57.293 58.200 -0.086 0.000 1.036 75 S CB 0.546 63.691 63.200 -0.092 0.000 0.866 75 S HN -0.137 nan 8.310 nan 0.000 0.526 76 P HA -0.011 nan 4.420 nan 0.000 0.222 76 P C 1.002 178.354 177.300 0.086 0.000 1.147 76 P CA 0.697 63.817 63.100 0.035 0.000 0.790 76 P CB -0.149 31.536 31.700 -0.025 0.000 0.780 77 I N -3.845 116.798 120.570 0.122 0.000 3.444 77 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 77 I C 1.038 177.271 176.117 0.195 0.000 1.302 77 I CA 0.336 61.717 61.300 0.134 0.000 1.368 77 I CB -1.046 37.036 38.000 0.137 0.000 1.048 77 I HN 0.074 nan 8.210 nan 0.000 0.487 78 W N 2.544 123.818 121.300 -0.043 0.000 2.415 78 W HA 0.271 4.931 4.660 -0.000 0.000 0.355 78 W C 1.198 177.696 176.519 -0.035 0.000 1.161 78 W CA -0.660 56.657 57.345 -0.045 0.000 1.315 78 W CB 1.759 31.187 29.460 -0.054 0.000 1.261 78 W HN -0.036 nan 8.180 nan 0.000 0.636 79 R N 0.440 120.886 120.500 -0.091 0.000 2.244 79 R HA 0.006 4.346 4.340 -0.000 0.000 0.111 79 R C 0.291 176.657 176.300 0.109 0.000 0.601 79 R CA 0.474 56.559 56.100 -0.026 0.000 1.800 79 R CB -0.639 29.592 30.300 -0.115 0.000 0.620 79 R HN 0.512 nan 8.270 nan 0.000 0.671 80 S N 0.099 115.844 115.700 0.076 0.000 3.995 80 S HA -0.168 4.302 4.470 -0.000 0.000 0.195 80 S C 0.261 174.925 174.600 0.106 0.000 0.580 80 S CA 0.809 59.066 58.200 0.095 0.000 1.355 80 S CB -1.864 61.408 63.200 0.120 0.000 1.717 80 S HN 1.030 nan 8.310 nan 0.000 0.343 81 G N 1.539 110.379 108.800 0.067 0.000 2.953 81 G HA2 0.315 4.275 3.960 -0.000 0.000 0.421 81 G HA3 0.315 4.275 3.960 -0.000 0.000 0.421 81 G C 0.522 175.457 174.900 0.059 0.000 1.531 81 G CA 0.003 45.133 45.100 0.051 0.000 0.971 81 G HN 2.325 nan 8.290 nan 0.000 0.558 82 G N -1.871 106.946 108.800 0.029 0.000 2.587 82 G HA2 0.330 4.290 3.960 -0.000 0.000 0.216 82 G HA3 0.330 4.290 3.960 -0.000 0.000 0.216 82 G C -0.157 174.741 174.900 -0.002 0.000 1.124 82 G CA 0.229 45.336 45.100 0.012 0.000 0.858 82 G HN 1.817 nan 8.290 nan 0.000 0.523 83 V N 1.255 121.164 119.914 -0.007 0.000 2.521 83 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 83 V C 1.953 178.008 176.094 -0.065 0.000 1.034 83 V CA 0.925 63.221 62.300 -0.007 0.000 1.045 83 V CB 0.791 32.623 31.823 0.015 0.000 0.974 83 V HN 0.572 nan 8.190 nan 0.000 0.480 84 T N 3.387 117.884 114.554 -0.095 0.000 2.701 84 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 84 T C 0.691 175.033 174.700 -0.597 0.000 1.040 84 T CA 1.756 63.652 62.100 -0.340 0.000 1.147 84 T CB -0.234 68.451 68.868 -0.305 0.000 0.865 84 T HN 0.527 nan 8.240 nan 0.000 0.426 85 F N 1.250 121.209 119.950 0.015 0.000 2.881 85 F HA 0.626 5.153 4.527 0.000 0.000 0.343 85 F C 0.770 176.577 175.800 0.013 0.000 1.233 85 F CA -1.516 56.491 58.000 0.013 0.000 1.262 85 F CB -0.327 38.681 39.000 0.013 0.000 0.980 85 F HN 0.053 nan 8.300 nan 0.000 0.506 86 A N 1.522 124.404 122.820 0.104 0.000 2.568 86 A HA 0.251 4.571 4.320 -0.000 0.000 0.273 86 A C 0.828 178.463 177.584 0.084 0.000 0.978 86 A CA 0.611 52.693 52.037 0.076 0.000 0.946 86 A CB -0.630 18.391 19.000 0.034 0.000 0.842 86 A HN 0.540 nan 8.150 nan 0.000 0.484 87 A N 5.208 128.076 122.820 0.080 0.000 2.366 87 A HA 0.548 4.868 4.320 -0.000 0.000 0.272 87 A C 0.873 178.482 177.584 0.042 0.000 1.135 87 A CA -0.609 51.465 52.037 0.063 0.000 0.804 87 A CB 0.250 19.286 19.000 0.061 0.000 1.064 87 A HN 0.854 nan 8.150 nan 0.000 0.499 88 R N 1.580 122.097 120.500 0.029 0.000 2.668 88 R HA 0.317 4.657 4.340 -0.000 0.000 0.268 88 R C -2.522 173.784 176.300 0.009 0.000 1.232 88 R CA -2.051 54.060 56.100 0.017 0.000 1.166 88 R CB -1.197 29.110 30.300 0.010 0.000 1.179 88 R HN 0.409 nan 8.270 nan 0.000 0.606 89 P HA -0.061 nan 4.420 nan 0.000 0.263 89 P C -0.540 176.740 177.300 -0.034 0.000 1.175 89 P CA 0.535 63.634 63.100 -0.002 0.000 0.761 89 P CB 0.406 32.104 31.700 -0.003 0.000 0.794 90 Q N 2.248 122.016 119.800 -0.054 0.000 2.365 90 Q HA 0.462 4.802 4.340 -0.000 0.000 0.269 90 Q C -1.538 174.253 176.000 -0.348 0.000 1.061 90 Q CA -0.600 55.087 55.803 -0.195 0.000 0.816 90 Q CB 1.328 29.959 28.738 -0.178 0.000 1.325 90 Q HN 0.299 nan 8.270 nan 0.000 0.446 91 D N 1.075 121.218 120.400 -0.429 0.000 2.492 91 D HA 0.294 4.934 4.640 -0.000 0.000 0.248 91 D C -0.698 175.348 176.300 -0.423 0.000 1.101 91 D CA -0.322 53.475 54.000 -0.337 0.000 0.840 91 D CB 0.756 41.472 40.800 -0.141 0.000 1.209 91 D HN 0.738 nan 8.370 nan 0.000 0.524 92 H N 0.798 119.867 119.070 -0.001 0.000 2.755 92 H HA 0.335 4.891 4.556 -0.000 0.000 0.273 92 H C 0.099 175.424 175.328 -0.004 0.000 1.055 92 H CA -0.398 55.651 56.048 0.001 0.000 1.191 92 H CB 0.490 30.256 29.762 0.006 0.000 1.536 92 H HN 0.159 nan 8.280 nan 0.000 0.529 93 S N 2.997 118.739 115.700 0.070 0.000 2.546 93 S HA -0.025 4.445 4.470 -0.000 0.000 0.290 93 S C 0.406 175.017 174.600 0.017 0.000 1.262 93 S CA -0.154 58.064 58.200 0.030 0.000 1.083 93 S CB 0.367 63.565 63.200 -0.004 0.000 0.859 93 S HN 0.324 nan 8.310 nan 0.000 0.495 94 Q N 2.482 122.293 119.800 0.018 0.000 2.306 94 Q HA 0.156 4.496 4.340 -0.000 0.000 0.241 94 Q C 1.349 177.347 176.000 -0.004 0.000 0.948 94 Q CA -0.398 55.413 55.803 0.013 0.000 0.886 94 Q CB 0.706 29.457 28.738 0.022 0.000 1.227 94 Q HN 0.663 nan 8.270 nan 0.000 0.457 95 K N 0.844 121.242 120.400 -0.003 0.000 2.103 95 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 95 K C -0.165 176.425 176.600 -0.016 0.000 1.048 95 K CA 0.704 56.985 56.287 -0.011 0.000 0.930 95 K CB 0.041 32.538 32.500 -0.005 0.000 0.716 95 K HN 0.467 nan 8.250 nan 0.000 0.444 96 V N 2.164 122.078 119.914 0.000 0.000 4.273 96 V HA -0.214 3.906 4.120 -0.000 0.000 0.450 96 V C -0.345 175.758 176.094 0.015 0.000 0.683 96 V CA 0.609 62.918 62.300 0.015 0.000 1.815 96 V CB -1.420 30.396 31.823 -0.011 0.000 2.190 96 V HN 0.580 nan 8.190 nan 0.000 0.492 97 N N 4.700 123.423 118.700 0.038 0.000 2.416 97 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 97 N C 0.470 176.015 175.510 0.057 0.000 1.195 97 N CA -0.029 53.042 53.050 0.035 0.000 0.943 97 N CB 0.700 39.208 38.487 0.036 0.000 1.115 97 N HN 0.804 nan 8.380 nan 0.000 0.481 98 K N 4.076 124.494 120.400 0.030 0.000 1.981 98 K HA -0.058 4.262 4.320 -0.000 0.000 0.220 98 K C 0.464 177.106 176.600 0.071 0.000 1.176 98 K CA 0.533 56.843 56.287 0.040 0.000 1.181 98 K CB -0.039 32.456 32.500 -0.008 0.000 1.218 98 K HN 0.709 nan 8.250 nan 0.000 0.260 99 K N 1.696 122.163 120.400 0.111 0.000 1.302 99 K HA -0.009 4.311 4.320 -0.000 0.000 0.079 99 K C 0.795 177.442 176.600 0.078 0.000 2.369 99 K CA 0.087 56.426 56.287 0.086 0.000 1.020 99 K CB -0.475 32.056 32.500 0.050 0.000 2.630 99 K HN 0.369 nan 8.250 nan 0.000 0.345 100 M N 0.565 120.215 119.600 0.084 0.000 2.541 100 M HA 0.070 4.550 4.480 -0.000 0.000 0.252 100 M C 1.487 177.841 176.300 0.090 0.000 1.125 100 M CA 0.746 56.084 55.300 0.064 0.000 1.091 100 M CB 0.016 32.648 32.600 0.053 0.000 1.420 100 M HN 0.274 nan 8.290 nan 0.000 0.486 101 Y N 0.979 121.287 120.300 0.013 0.000 2.314 101 Y HA 0.007 4.557 4.550 -0.000 0.000 0.294 101 Y C 2.172 178.084 175.900 0.020 0.000 1.119 101 Y CA 1.370 59.483 58.100 0.022 0.000 1.179 101 Y CB 0.057 38.529 38.460 0.020 0.000 1.025 101 Y HN -0.021 nan 8.280 nan 0.000 0.541 102 R N -0.078 120.419 120.500 -0.005 0.000 2.052 102 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 102 R C 2.597 178.824 176.300 -0.122 0.000 1.145 102 R CA 1.177 57.213 56.100 -0.106 0.000 0.952 102 R CB -1.024 29.310 30.300 0.057 0.000 0.847 102 R HN 0.453 nan 8.270 nan 0.000 0.431 103 G N 0.132 108.903 108.800 -0.049 0.000 2.501 103 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 103 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 103 G C 1.269 176.131 174.900 -0.064 0.000 1.114 103 G CA 0.946 46.019 45.100 -0.045 0.000 0.757 103 G HN 0.427 nan 8.290 nan 0.000 0.559 104 A N 0.090 122.854 122.820 -0.093 0.000 1.924 104 A HA 0.341 4.661 4.320 -0.000 0.000 0.211 104 A C 2.141 179.646 177.584 -0.131 0.000 1.198 104 A CA 0.465 52.451 52.037 -0.085 0.000 0.657 104 A CB -0.340 18.623 19.000 -0.063 0.000 0.852 104 A HN 0.262 nan 8.150 nan 0.000 0.454 105 L N 0.226 121.294 121.223 -0.257 0.000 2.189 105 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 105 L C 1.927 178.673 176.870 -0.207 0.000 1.097 105 L CA 2.092 56.762 54.840 -0.284 0.000 0.764 105 L CB -0.665 41.118 42.059 -0.460 0.000 0.900 105 L HN 0.446 nan 8.230 nan 0.000 0.436 106 K N -1.051 119.235 120.400 -0.190 0.000 2.031 106 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 106 K C 2.129 178.614 176.600 -0.191 0.000 1.049 106 K CA 1.427 57.577 56.287 -0.227 0.000 0.939 106 K CB -0.115 32.278 32.500 -0.178 0.000 0.717 106 K HN 0.153 nan 8.250 nan 0.000 0.438 107 S N 1.221 116.878 115.700 -0.072 0.000 2.383 107 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 107 S C 1.732 176.373 174.600 0.069 0.000 1.026 107 S CA 0.645 58.875 58.200 0.049 0.000 0.981 107 S CB -0.094 63.209 63.200 0.172 0.000 0.818 107 S HN 0.245 nan 8.310 nan 0.000 0.472 108 I N 0.949 121.547 120.570 0.047 0.000 3.001 108 I HA -0.015 4.155 4.170 -0.000 0.000 0.268 108 I C 1.466 177.543 176.117 -0.067 0.000 1.267 108 I CA 0.918 62.238 61.300 0.033 0.000 1.472 108 I CB -0.146 37.871 38.000 0.027 0.000 1.089 108 I HN 0.246 nan 8.210 nan 0.000 0.468 109 L N -0.718 120.423 121.223 -0.136 0.000 2.388 109 L HA 0.133 4.473 4.340 -0.000 0.000 0.209 109 L C 2.442 179.186 176.870 -0.210 0.000 1.061 109 L CA 1.175 55.904 54.840 -0.184 0.000 0.834 109 L CB -0.263 41.615 42.059 -0.302 0.000 1.029 109 L HN -0.043 nan 8.230 nan 0.000 0.473 110 S N -0.280 115.253 115.700 -0.277 0.000 2.345 110 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 110 S C 1.754 176.307 174.600 -0.078 0.000 1.031 110 S CA 1.190 59.289 58.200 -0.167 0.000 0.996 110 S CB -0.265 62.846 63.200 -0.149 0.000 0.882 110 S HN 0.406 nan 8.310 nan 0.000 0.445 111 E N 1.139 121.246 120.200 -0.156 0.000 2.209 111 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 111 E C 1.789 178.286 176.600 -0.172 0.000 0.993 111 E CA 0.443 56.694 56.400 -0.247 0.000 0.819 111 E CB -0.267 29.071 29.700 -0.604 0.000 0.745 111 E HN 0.303 nan 8.360 nan 0.000 0.477 112 L N 0.373 121.526 121.223 -0.117 0.000 2.376 112 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 112 L C 2.098 178.972 176.870 0.005 0.000 1.133 112 L CA 0.837 55.644 54.840 -0.055 0.000 0.816 112 L CB -0.204 41.835 42.059 -0.035 0.000 0.933 112 L HN 0.016 nan 8.230 nan 0.000 0.449 113 V N -0.974 118.968 119.914 0.047 0.000 3.431 113 V HA -0.010 4.110 4.120 -0.000 0.000 0.253 113 V C 2.485 178.602 176.094 0.037 0.000 1.184 113 V CA 0.430 62.786 62.300 0.093 0.000 1.104 113 V CB 0.137 32.114 31.823 0.256 0.000 0.799 113 V HN 0.364 nan 8.190 nan 0.000 0.462 114 R N -0.253 120.251 120.500 0.006 0.000 2.062 114 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 114 R C 1.408 177.691 176.300 -0.029 0.000 1.136 114 R CA 1.076 57.167 56.100 -0.016 0.000 0.948 114 R CB -0.181 30.093 30.300 -0.042 0.000 0.845 114 R HN 0.355 nan 8.270 nan 0.000 0.430 115 Q N 1.702 121.473 119.800 -0.049 0.000 2.404 115 Q HA -0.033 4.307 4.340 -0.000 0.000 0.272 115 Q C -0.604 175.378 176.000 -0.029 0.000 0.939 115 Q CA 0.385 56.160 55.803 -0.045 0.000 0.945 115 Q CB -0.272 28.428 28.738 -0.064 0.000 1.195 115 Q HN 0.414 nan 8.270 nan 0.000 0.415 116 D N -1.257 119.132 120.400 -0.020 0.000 2.844 116 D HA -0.268 4.372 4.640 -0.000 0.000 0.227 116 D C 0.556 176.846 176.300 -0.015 0.000 1.169 116 D CA 0.900 54.890 54.000 -0.016 0.000 0.680 116 D CB -0.935 39.853 40.800 -0.020 0.000 1.062 116 D HN 0.203 nan 8.370 nan 0.000 0.421 117 R N -1.207 119.286 120.500 -0.012 0.000 2.313 117 R HA 0.333 4.673 4.340 -0.000 0.000 0.199 117 R C 0.148 176.449 176.300 0.001 0.000 0.958 117 R CA -0.127 55.969 56.100 -0.007 0.000 1.047 117 R CB 0.071 30.366 30.300 -0.008 0.000 0.955 117 R HN 0.345 nan 8.270 nan 0.000 0.481 118 L N 1.622 122.847 121.223 0.003 0.000 2.295 118 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 118 L C -0.692 176.166 176.870 -0.021 0.000 1.018 118 L CA -0.698 54.147 54.840 0.008 0.000 0.841 118 L CB 1.324 43.412 42.059 0.049 0.000 1.218 118 L HN 0.093 nan 8.230 nan 0.000 0.424 119 I N 3.880 124.427 120.570 -0.039 0.000 2.310 119 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 119 I C -0.340 175.725 176.117 -0.086 0.000 1.073 119 I CA -0.685 60.573 61.300 -0.071 0.000 1.216 119 I CB 1.324 39.268 38.000 -0.094 0.000 1.415 119 I HN 0.339 nan 8.210 nan 0.000 0.480 120 V N 7.902 127.769 119.914 -0.078 0.000 2.614 120 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 120 V C 0.102 176.142 176.094 -0.090 0.000 1.049 120 V CA 0.004 62.258 62.300 -0.075 0.000 1.038 120 V CB 1.541 33.318 31.823 -0.078 0.000 0.980 120 V HN 0.661 nan 8.190 nan 0.000 0.481 121 V N 3.533 123.401 119.914 -0.077 0.000 2.567 121 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 121 V C -0.199 175.901 176.094 0.009 0.000 1.047 121 V CA -0.835 61.420 62.300 -0.075 0.000 0.880 121 V CB 1.458 33.156 31.823 -0.210 0.000 1.009 121 V HN 0.978 nan 8.190 nan 0.000 0.429 122 E N 5.020 125.228 120.200 0.014 0.000 2.406 122 E HA 0.085 4.435 4.350 -0.000 0.000 0.247 122 E C 0.137 176.784 176.600 0.078 0.000 1.160 122 E CA 0.331 56.752 56.400 0.035 0.000 0.950 122 E CB -0.004 29.707 29.700 0.019 0.000 0.993 122 E HN 0.876 nan 8.360 nan 0.000 0.472 123 K N 4.050 124.505 120.400 0.093 0.000 6.281 123 K HA -0.211 4.109 4.320 -0.000 0.000 0.629 123 K C -2.091 174.625 176.600 0.194 0.000 1.517 123 K CA 0.508 56.858 56.287 0.105 0.000 1.607 123 K CB -1.046 31.493 32.500 0.065 0.000 1.837 123 K HN 0.549 nan 8.250 nan 0.000 0.354 124 F N 3.886 123.838 119.950 0.003 0.000 2.941 124 F HA 0.422 4.949 4.527 -0.000 0.000 0.359 124 F C -0.317 175.487 175.800 0.007 0.000 1.231 124 F CA -0.149 57.853 58.000 0.004 0.000 1.089 124 F CB 1.574 40.574 39.000 0.001 0.000 1.407 124 F HN 0.359 nan 8.300 nan 0.000 0.538 125 S N 2.427 117.914 115.700 -0.355 0.000 4.094 125 S HA 0.861 5.331 4.470 -0.000 0.000 0.236 125 S C -1.139 173.209 174.600 -0.419 0.000 1.056 125 S CA -0.506 57.525 58.200 -0.281 0.000 1.564 125 S CB 1.673 64.804 63.200 -0.115 0.000 1.097 125 S HN 0.441 nan 8.310 nan 0.000 0.734 126 V N 0.494 120.271 119.914 -0.227 0.000 3.304 126 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 126 V C -0.859 175.175 176.094 -0.100 0.000 1.640 126 V CA -0.712 61.473 62.300 -0.191 0.000 1.051 126 V CB 1.721 33.439 31.823 -0.175 0.000 1.175 126 V HN 0.943 nan 8.190 nan 0.000 0.475 127 E N 2.162 122.316 120.200 -0.075 0.000 4.032 127 E HA 0.443 4.793 4.350 -0.000 0.000 0.574 127 E C 0.360 176.945 176.600 -0.026 0.000 0.258 127 E CA 0.477 56.851 56.400 -0.045 0.000 3.629 127 E CB -0.129 29.549 29.700 -0.036 0.000 2.366 127 E HN 1.024 nan 8.360 nan 0.000 0.316 128 A N 0.504 123.314 122.820 -0.016 0.000 2.247 128 A HA 0.478 4.798 4.320 -0.000 0.000 0.313 128 A C -2.312 175.273 177.584 0.001 0.000 1.109 128 A CA -1.717 50.317 52.037 -0.004 0.000 0.890 128 A CB -0.319 18.679 19.000 -0.003 0.000 1.239 128 A HN 0.261 nan 8.150 nan 0.000 0.506 129 P HA 0.026 nan 4.420 nan 0.000 0.251 129 P C -0.989 176.313 177.300 0.004 0.000 1.154 129 P CA 1.002 64.110 63.100 0.014 0.000 0.805 129 P CB -0.052 31.659 31.700 0.017 0.000 0.759 130 K N 2.128 122.528 120.400 -0.000 0.000 2.740 130 K HA 0.188 4.508 4.320 -0.000 0.000 0.246 130 K C 0.251 176.846 176.600 -0.008 0.000 1.021 130 K CA -0.196 56.088 56.287 -0.005 0.000 1.021 130 K CB 0.983 33.478 32.500 -0.008 0.000 1.233 130 K HN 0.252 nan 8.250 nan 0.000 0.497 131 T N -1.438 113.110 114.554 -0.011 0.000 3.287 131 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 131 T C 0.762 175.450 174.700 -0.020 0.000 0.975 131 T CA -0.024 62.065 62.100 -0.019 0.000 0.912 131 T CB 0.094 68.945 68.868 -0.028 0.000 1.071 131 T HN 0.542 nan 8.240 nan 0.000 0.578 132 K N -0.291 120.102 120.400 -0.012 0.000 2.604 132 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 132 K C 1.036 177.634 176.600 -0.004 0.000 1.733 132 K CA -0.061 56.221 56.287 -0.009 0.000 1.115 132 K CB 0.052 32.546 32.500 -0.010 0.000 1.532 132 K HN 0.341 nan 8.250 nan 0.000 0.595 133 L N 1.359 122.580 121.223 -0.004 0.000 2.121 133 L HA 0.107 4.447 4.340 -0.000 0.000 0.200 133 L C 2.058 178.928 176.870 -0.001 0.000 1.077 133 L CA 0.647 55.486 54.840 -0.003 0.000 0.766 133 L CB -0.146 41.909 42.059 -0.006 0.000 0.931 133 L HN 0.226 nan 8.230 nan 0.000 0.452 134 L N 0.458 121.679 121.223 -0.005 0.000 2.353 134 L HA -0.042 4.298 4.340 -0.000 0.000 0.220 134 L C 2.173 179.052 176.870 0.014 0.000 1.133 134 L CA 1.760 56.599 54.840 -0.002 0.000 0.798 134 L CB -0.706 41.347 42.059 -0.011 0.000 0.922 134 L HN 0.312 nan 8.230 nan 0.000 0.445 135 A N -1.225 121.601 122.820 0.009 0.000 1.855 135 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 135 A C 1.856 179.452 177.584 0.021 0.000 1.195 135 A CA 0.825 52.870 52.037 0.014 0.000 0.610 135 A CB -0.353 18.648 19.000 0.001 0.000 0.837 135 A HN 0.497 nan 8.150 nan 0.000 0.444 136 Q N -0.619 119.191 119.800 0.016 0.000 2.329 136 Q HA 0.087 4.427 4.340 -0.000 0.000 0.208 136 Q C 0.908 176.923 176.000 0.025 0.000 0.934 136 Q CA 0.607 56.421 55.803 0.019 0.000 0.951 136 Q CB 0.413 29.158 28.738 0.012 0.000 1.017 136 Q HN 0.563 nan 8.270 nan 0.000 0.490 137 K N 0.002 120.421 120.400 0.032 0.000 2.335 137 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 137 K C 1.648 178.295 176.600 0.079 0.000 1.058 137 K CA 0.286 56.600 56.287 0.045 0.000 0.988 137 K CB 0.379 32.896 32.500 0.028 0.000 0.880 137 K HN 0.105 nan 8.250 nan 0.000 0.513 138 L N 0.926 122.195 121.223 0.077 0.000 2.179 138 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 138 L C 1.840 178.748 176.870 0.064 0.000 1.096 138 L CA 1.080 55.977 54.840 0.094 0.000 0.779 138 L CB -0.366 41.743 42.059 0.084 0.000 0.922 138 L HN 0.123 nan 8.230 nan 0.000 0.443 139 K N -0.729 119.699 120.400 0.046 0.000 2.442 139 K HA -0.111 4.209 4.320 -0.000 0.000 0.198 139 K C 0.999 177.618 176.600 0.032 0.000 1.042 139 K CA 1.091 57.397 56.287 0.032 0.000 0.958 139 K CB -0.175 32.340 32.500 0.025 0.000 0.766 139 K HN 0.144 nan 8.250 nan 0.000 0.474 140 D N 1.655 122.081 120.400 0.044 0.000 2.084 140 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 140 D C 1.637 177.960 176.300 0.039 0.000 0.985 140 D CA 1.519 55.545 54.000 0.044 0.000 0.826 140 D CB -0.143 40.692 40.800 0.059 0.000 0.978 140 D HN 0.261 nan 8.370 nan 0.000 0.456 141 M N -0.224 119.405 119.600 0.048 0.000 2.557 141 M HA 0.186 4.666 4.480 -0.000 0.000 0.259 141 M C 0.867 177.167 176.300 -0.001 0.000 1.086 141 M CA 0.598 55.905 55.300 0.012 0.000 1.096 141 M CB 0.011 32.600 32.600 -0.018 0.000 1.424 141 M HN 0.071 nan 8.290 nan 0.000 0.488 142 A N -0.331 122.497 122.820 0.013 0.000 3.115 142 A HA -0.111 4.209 4.320 -0.000 0.000 0.255 142 A C -0.384 177.203 177.584 0.005 0.000 1.380 142 A CA -0.034 52.008 52.037 0.008 0.000 0.806 142 A CB -2.397 16.603 19.000 0.001 0.000 1.044 142 A HN 0.320 nan 8.150 nan 0.000 0.589 143 L N 0.145 121.375 121.223 0.013 0.000 2.334 143 L HA 0.796 5.136 4.340 -0.000 0.000 0.272 143 L C 0.527 177.414 176.870 0.027 0.000 1.020 143 L CA 0.376 55.224 54.840 0.015 0.000 0.812 143 L CB 1.576 43.642 42.059 0.012 0.000 1.264 143 L HN 0.652 nan 8.230 nan 0.000 0.439 144 E N -0.722 119.494 120.200 0.027 0.000 2.428 144 E HA 0.407 4.757 4.350 -0.000 0.000 0.259 144 E C -1.196 175.433 176.600 0.049 0.000 0.930 144 E CA -0.887 55.532 56.400 0.031 0.000 0.823 144 E CB 0.792 30.500 29.700 0.013 0.000 1.403 144 E HN 0.395 nan 8.360 nan 0.000 0.415 145 D N -0.003 120.421 120.400 0.040 0.000 2.829 145 D HA -0.129 4.511 4.640 -0.000 0.000 0.219 145 D C -0.844 175.591 176.300 0.224 0.000 1.239 145 D CA 0.574 54.607 54.000 0.056 0.000 0.685 145 D CB -1.046 39.736 40.800 -0.029 0.000 0.950 145 D HN 0.263 nan 8.370 nan 0.000 0.398 146 V N 1.924 121.974 119.914 0.226 0.000 2.546 146 V HA 0.114 4.234 4.120 -0.000 0.000 0.284 146 V C 1.346 177.556 176.094 0.195 0.000 1.050 146 V CA -0.620 61.791 62.300 0.185 0.000 0.981 146 V CB 2.064 33.952 31.823 0.109 0.000 0.990 146 V HN 0.251 nan 8.190 nan 0.000 0.474 147 L N 4.992 126.233 121.223 0.031 0.000 2.187 147 L HA 0.362 4.702 4.340 -0.000 0.000 0.197 147 L C 0.415 177.192 176.870 -0.155 0.000 1.090 147 L CA 1.106 55.811 54.840 -0.225 0.000 0.781 147 L CB 0.137 42.038 42.059 -0.264 0.000 0.956 147 L HN 0.583 nan 8.230 nan 0.000 0.463 148 I N 1.204 121.734 120.570 -0.067 0.000 7.439 148 I HA -0.199 3.971 4.170 -0.000 0.000 0.126 148 I C -0.471 175.621 176.117 -0.041 0.000 1.840 148 I CA 0.525 61.807 61.300 -0.030 0.000 2.037 148 I CB -1.119 36.854 38.000 -0.046 0.000 3.653 148 I HN 0.356 nan 8.210 nan 0.000 0.169 149 I N 7.168 127.739 120.570 0.002 0.000 2.588 149 I HA 0.400 4.570 4.170 -0.000 0.000 0.278 149 I C 0.652 176.795 176.117 0.045 0.000 1.144 149 I CA 0.107 61.415 61.300 0.013 0.000 1.074 149 I CB 1.400 39.399 38.000 -0.002 0.000 1.235 149 I HN 0.753 nan 8.210 nan 0.000 0.472 150 T N 2.310 116.898 114.554 0.057 0.000 4.030 150 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 150 T C 1.012 175.748 174.700 0.059 0.000 1.102 150 T CA 0.435 62.575 62.100 0.067 0.000 1.138 150 T CB 0.559 69.470 68.868 0.071 0.000 2.308 150 T HN 0.586 nan 8.240 nan 0.000 0.456 151 G N -1.576 107.259 108.800 0.057 0.000 2.989 151 G HA2 0.325 4.285 3.960 -0.000 0.000 0.221 151 G HA3 0.325 4.285 3.960 -0.000 0.000 0.221 151 G C 0.840 175.769 174.900 0.048 0.000 1.050 151 G CA 0.507 45.637 45.100 0.050 0.000 0.913 151 G HN 0.717 nan 8.290 nan 0.000 0.587 152 E N -0.720 119.512 120.200 0.052 0.000 2.624 152 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 152 E C 0.145 176.785 176.600 0.068 0.000 0.961 152 E CA -0.246 56.183 56.400 0.049 0.000 1.632 152 E CB 0.955 30.674 29.700 0.032 0.000 2.082 152 E HN 0.089 nan 8.360 nan 0.000 1.040 153 L N 3.522 124.793 121.223 0.079 0.000 2.826 153 L HA -0.160 4.180 4.340 -0.000 0.000 0.520 153 L C -1.323 175.612 176.870 0.109 0.000 1.002 153 L CA 0.476 55.388 54.840 0.118 0.000 1.275 153 L CB -0.014 42.166 42.059 0.200 0.000 1.319 153 L HN 0.373 nan 8.230 nan 0.000 0.648 154 D N 3.778 124.233 120.400 0.091 0.000 2.345 154 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 154 D C 0.362 176.720 176.300 0.097 0.000 1.108 154 D CA -0.402 53.635 54.000 0.061 0.000 0.894 154 D CB 1.053 41.875 40.800 0.036 0.000 1.203 154 D HN 0.565 nan 8.370 nan 0.000 0.430 155 E N 0.646 120.860 120.200 0.022 0.000 2.773 155 E HA -0.036 4.314 4.350 -0.000 0.000 0.302 155 E C -0.242 176.392 176.600 0.056 0.000 1.574 155 E CA -0.012 56.393 56.400 0.008 0.000 1.775 155 E CB -0.256 29.383 29.700 -0.101 0.000 1.413 155 E HN 0.381 nan 8.360 nan 0.000 0.471 156 N N -0.431 118.323 118.700 0.090 0.000 2.631 156 N HA -0.017 4.723 4.740 -0.000 0.000 0.255 156 N C 1.237 176.788 175.510 0.068 0.000 1.037 156 N CA 0.373 53.459 53.050 0.059 0.000 0.919 156 N CB 0.056 38.558 38.487 0.026 0.000 1.708 156 N HN 0.300 nan 8.380 nan 0.000 0.530 157 L N -0.600 120.666 121.223 0.071 0.000 2.240 157 L HA 0.351 4.691 4.340 -0.000 0.000 0.211 157 L C 1.828 178.744 176.870 0.076 0.000 1.106 157 L CA 1.420 56.287 54.840 0.045 0.000 0.793 157 L CB -1.041 41.025 42.059 0.012 0.000 0.927 157 L HN 0.017 nan 8.230 nan 0.000 0.446 158 F N 0.287 120.234 119.950 -0.005 0.000 2.216 158 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 158 F C 1.996 177.797 175.800 0.002 0.000 1.085 158 F CA 1.314 59.315 58.000 0.002 0.000 1.326 158 F CB -0.085 38.916 39.000 0.002 0.000 1.027 158 F HN 0.202 nan 8.300 nan 0.000 0.497 159 L N -0.578 120.793 121.223 0.248 0.000 2.552 159 L HA 0.270 4.610 4.340 -0.000 0.000 0.227 159 L C 0.932 177.848 176.870 0.077 0.000 1.146 159 L CA 0.579 55.512 54.840 0.155 0.000 0.858 159 L CB -1.314 40.804 42.059 0.099 0.000 0.969 159 L HN 0.086 nan 8.230 nan 0.000 0.451 160 A N -2.287 120.560 122.820 0.046 0.000 2.373 160 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 160 A C 1.265 178.833 177.584 -0.027 0.000 1.171 160 A CA -0.047 51.994 52.037 0.006 0.000 0.922 160 A CB 0.598 19.599 19.000 0.001 0.000 1.400 160 A HN 0.733 nan 8.150 nan 0.000 0.474 161 A N -1.469 121.333 122.820 -0.031 0.000 3.420 161 A HA -0.232 4.088 4.320 -0.000 0.000 0.269 161 A C 1.665 179.219 177.584 -0.049 0.000 1.122 161 A CA 2.052 54.064 52.037 -0.041 0.000 1.023 161 A CB -1.908 17.057 19.000 -0.058 0.000 1.099 161 A HN 0.800 nan 8.150 nan 0.000 0.860 162 R N -0.532 119.944 120.500 -0.041 0.000 2.054 162 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 162 R C 1.704 177.989 176.300 -0.025 0.000 1.176 162 R CA 1.046 57.130 56.100 -0.025 0.000 0.934 162 R CB -0.498 29.805 30.300 0.004 0.000 0.828 162 R HN 0.706 nan 8.270 nan 0.000 0.441 163 N N 0.822 119.499 118.700 -0.038 0.000 2.651 163 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 163 N C -0.231 175.175 175.510 -0.174 0.000 1.149 163 N CA 0.040 53.040 53.050 -0.084 0.000 0.933 163 N CB 0.115 38.560 38.487 -0.069 0.000 0.974 163 N HN 0.012 nan 8.380 nan 0.000 0.448 164 L N 1.775 122.929 121.223 -0.114 0.000 2.260 164 L HA 0.075 4.415 4.340 -0.000 0.000 0.289 164 L C 1.199 178.040 176.870 -0.048 0.000 1.057 164 L CA 0.005 54.775 54.840 -0.117 0.000 0.811 164 L CB 0.745 42.777 42.059 -0.044 0.000 1.184 164 L HN 0.163 nan 8.230 nan 0.000 0.429 165 H N 4.156 123.236 119.070 0.016 0.000 2.419 165 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 165 H C 1.030 176.378 175.328 0.034 0.000 1.044 165 H CA 1.551 57.609 56.048 0.016 0.000 1.178 165 H CB 0.110 29.870 29.762 -0.002 0.000 1.407 165 H HN 0.332 nan 8.280 nan 0.000 0.574 166 K N 0.742 121.249 120.400 0.178 0.000 2.585 166 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 166 K C -0.089 176.626 176.600 0.191 0.000 1.037 166 K CA 0.060 56.411 56.287 0.106 0.000 0.964 166 K CB -0.327 32.200 32.500 0.046 0.000 0.787 166 K HN 0.021 nan 8.250 nan 0.000 0.488 167 V N -0.295 119.719 119.914 0.167 0.000 2.656 167 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 167 V C -1.273 174.876 176.094 0.092 0.000 1.051 167 V CA -0.839 61.547 62.300 0.143 0.000 0.893 167 V CB 2.125 33.992 31.823 0.074 0.000 0.999 167 V HN 0.032 nan 8.190 nan 0.000 0.426 168 D N 2.567 122.984 120.400 0.029 0.000 2.533 168 D HA 0.619 5.259 4.640 -0.000 0.000 0.247 168 D C -0.929 175.263 176.300 -0.181 0.000 1.056 168 D CA -0.063 53.895 54.000 -0.071 0.000 1.054 168 D CB 2.571 43.335 40.800 -0.061 0.000 1.400 168 D HN 0.592 nan 8.370 nan 0.000 0.533 169 V N 0.126 119.847 119.914 -0.322 0.000 2.250 169 V HA 0.702 4.822 4.120 -0.000 0.000 0.268 169 V C -0.158 175.661 176.094 -0.458 0.000 1.043 169 V CA -0.643 61.348 62.300 -0.515 0.000 0.814 169 V CB 0.241 31.447 31.823 -1.029 0.000 1.072 169 V HN 0.339 nan 8.190 nan 0.000 0.451 170 R N 2.540 122.923 120.500 -0.195 0.000 2.939 170 R HA 0.862 5.202 4.340 -0.000 0.000 0.254 170 R C -0.589 175.717 176.300 0.010 0.000 1.123 170 R CA -0.304 55.765 56.100 -0.051 0.000 1.020 170 R CB 1.965 32.227 30.300 -0.063 0.000 1.206 170 R HN 0.915 nan 8.270 nan 0.000 0.491 171 D N -0.971 119.464 120.400 0.060 0.000 3.076 171 D HA 0.438 5.078 4.640 -0.000 0.000 0.301 171 D C 0.327 176.662 176.300 0.058 0.000 1.260 171 D CA -0.565 53.474 54.000 0.065 0.000 1.027 171 D CB 0.203 41.062 40.800 0.098 0.000 1.370 171 D HN 0.318 nan 8.370 nan 0.000 0.602 172 A N -0.367 122.489 122.820 0.061 0.000 1.835 172 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 172 A C 1.449 179.072 177.584 0.066 0.000 1.199 172 A CA 1.877 53.950 52.037 0.060 0.000 0.615 172 A CB -1.567 17.467 19.000 0.056 0.000 0.838 172 A HN 0.749 nan 8.150 nan 0.000 0.444 173 T N -1.985 112.608 114.554 0.064 0.000 2.978 173 T HA 0.483 4.833 4.350 -0.000 0.000 0.278 173 T C 0.472 175.216 174.700 0.073 0.000 0.945 173 T CA 0.291 62.429 62.100 0.063 0.000 1.070 173 T CB 0.101 68.999 68.868 0.049 0.000 0.948 173 T HN 1.568 nan 8.240 nan 0.000 0.617 174 G N 2.302 111.151 108.800 0.081 0.000 2.598 174 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.221 174 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.221 174 G C -0.244 174.711 174.900 0.092 0.000 1.019 174 G CA -0.869 44.285 45.100 0.090 0.000 0.912 174 G HN 0.760 nan 8.290 nan 0.000 0.574 175 I N 2.348 122.980 120.570 0.103 0.000 2.494 175 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 175 I C -0.913 175.294 176.117 0.151 0.000 1.106 175 I CA -0.823 60.537 61.300 0.100 0.000 1.369 175 I CB 0.430 38.490 38.000 0.101 0.000 1.410 175 I HN 0.096 nan 8.210 nan 0.000 0.523 176 D N 9.884 130.343 120.400 0.098 0.000 2.453 176 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 176 D C -1.958 174.329 176.300 -0.021 0.000 1.088 176 D CA -1.246 52.829 54.000 0.126 0.000 0.854 176 D CB 1.501 42.357 40.800 0.092 0.000 1.076 176 D HN 0.296 nan 8.370 nan 0.000 0.533 177 P HA -0.167 nan 4.420 nan 0.000 0.222 177 P C 1.540 178.740 177.300 -0.166 0.000 1.142 177 P CA 0.418 63.481 63.100 -0.062 0.000 0.788 177 P CB 0.570 32.283 31.700 0.022 0.000 0.767 178 V N 0.239 119.938 119.914 -0.358 0.000 2.283 178 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 178 V C 2.334 178.370 176.094 -0.096 0.000 1.039 178 V CA 2.701 64.818 62.300 -0.306 0.000 1.016 178 V CB -1.154 30.373 31.823 -0.492 0.000 0.650 178 V HN 0.248 nan 8.190 nan 0.000 0.449 179 S N 0.281 115.922 115.700 -0.099 0.000 2.402 179 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 179 S C 1.973 176.559 174.600 -0.024 0.000 1.021 179 S CA 1.781 59.949 58.200 -0.054 0.000 0.974 179 S CB -0.809 62.156 63.200 -0.392 0.000 0.800 179 S HN 0.584 nan 8.310 nan 0.000 0.484 180 L N -0.121 121.058 121.223 -0.073 0.000 2.042 180 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 180 L C 2.329 179.221 176.870 0.037 0.000 1.076 180 L CA 1.216 56.033 54.840 -0.038 0.000 0.749 180 L CB -0.568 41.464 42.059 -0.046 0.000 0.893 180 L HN 0.333 nan 8.230 nan 0.000 0.432 181 I N -0.421 120.176 120.570 0.046 0.000 3.861 181 I HA 0.131 4.301 4.170 -0.000 0.000 0.329 181 I C 1.693 177.864 176.117 0.090 0.000 1.321 181 I CA 0.202 61.537 61.300 0.058 0.000 1.126 181 I CB 0.146 38.177 38.000 0.053 0.000 1.018 181 I HN 0.035 nan 8.210 nan 0.000 0.407 182 A N -0.488 122.439 122.820 0.178 0.000 2.167 182 A HA 0.335 4.655 4.320 -0.000 0.000 0.208 182 A C 0.310 177.984 177.584 0.151 0.000 1.198 182 A CA 0.191 52.334 52.037 0.177 0.000 0.863 182 A CB -0.084 19.059 19.000 0.237 0.000 0.904 182 A HN 0.182 nan 8.150 nan 0.000 0.484 183 F N 0.046 119.981 119.950 -0.025 0.000 2.443 183 F HA 0.328 4.855 4.527 -0.000 0.000 0.335 183 F C 1.076 176.864 175.800 -0.020 0.000 1.104 183 F CA -1.650 56.338 58.000 -0.020 0.000 1.013 183 F CB 1.162 40.151 39.000 -0.018 0.000 1.136 183 F HN 0.125 nan 8.300 nan 0.000 0.470 184 D N 1.693 122.147 120.400 0.090 0.000 2.269 184 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 184 D C -0.223 176.111 176.300 0.056 0.000 0.963 184 D CA 1.050 55.077 54.000 0.044 0.000 0.864 184 D CB 0.387 41.187 40.800 0.001 0.000 0.936 184 D HN 0.495 nan 8.370 nan 0.000 0.505 185 K N 0.787 121.245 120.400 0.096 0.000 2.740 185 K HA 0.239 4.559 4.320 -0.000 0.000 0.246 185 K C -0.983 175.663 176.600 0.077 0.000 1.021 185 K CA -0.461 55.864 56.287 0.064 0.000 1.021 185 K CB 2.927 35.451 32.500 0.039 0.000 1.233 185 K HN -0.210 nan 8.250 nan 0.000 0.497 186 V N 3.633 123.574 119.914 0.046 0.000 2.607 186 V HA 0.148 4.268 4.120 -0.000 0.000 0.289 186 V C 1.005 177.094 176.094 -0.008 0.000 1.053 186 V CA -0.052 62.252 62.300 0.008 0.000 0.996 186 V CB 1.386 33.202 31.823 -0.012 0.000 0.995 186 V HN 0.579 nan 8.190 nan 0.000 0.476 187 V N 5.916 125.822 119.914 -0.015 0.000 2.298 187 V HA 0.126 4.246 4.120 -0.000 0.000 0.226 187 V C 1.202 177.287 176.094 -0.015 0.000 1.053 187 V CA 1.139 63.430 62.300 -0.015 0.000 1.029 187 V CB -0.536 31.304 31.823 0.030 0.000 0.659 187 V HN 1.045 nan 8.190 nan 0.000 0.470 188 M N 0.852 120.458 119.600 0.010 0.000 4.046 188 M HA -0.150 4.330 4.480 -0.000 0.000 0.157 188 M C -0.025 176.288 176.300 0.022 0.000 1.532 188 M CA 0.501 55.814 55.300 0.021 0.000 1.097 188 M CB -0.472 32.140 32.600 0.020 0.000 1.346 188 M HN 0.806 nan 8.290 nan 0.000 0.191 189 T N 1.916 116.500 114.554 0.050 0.000 2.893 189 T HA 0.834 5.184 4.350 -0.000 0.000 0.279 189 T C 1.171 175.893 174.700 0.036 0.000 0.991 189 T CA -0.264 61.873 62.100 0.062 0.000 0.950 189 T CB 1.430 70.367 68.868 0.115 0.000 1.223 189 T HN 0.965 nan 8.240 nan 0.000 0.585 190 A N 0.437 123.279 122.820 0.036 0.000 1.892 190 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 190 A C 2.036 179.633 177.584 0.023 0.000 1.188 190 A CA 2.351 54.399 52.037 0.018 0.000 0.631 190 A CB -1.505 17.507 19.000 0.021 0.000 0.822 190 A HN 0.970 nan 8.150 nan 0.000 0.447 191 D N -0.329 120.092 120.400 0.035 0.000 2.127 191 D HA -0.147 4.493 4.640 -0.000 0.000 0.190 191 D C 2.205 178.526 176.300 0.036 0.000 1.000 191 D CA 2.040 56.061 54.000 0.034 0.000 0.839 191 D CB -0.425 40.399 40.800 0.040 0.000 0.955 191 D HN 0.372 nan 8.370 nan 0.000 0.446 192 A N 0.047 122.893 122.820 0.042 0.000 1.896 192 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 192 A C 2.557 180.172 177.584 0.052 0.000 1.206 192 A CA 2.552 54.618 52.037 0.049 0.000 0.647 192 A CB -1.099 17.931 19.000 0.051 0.000 0.828 192 A HN 0.236 nan 8.150 nan 0.000 0.455 193 V N -0.131 119.807 119.914 0.040 0.000 2.688 193 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 193 V C 2.284 178.400 176.094 0.036 0.000 1.084 193 V CA 2.321 64.643 62.300 0.036 0.000 1.103 193 V CB -0.895 30.916 31.823 -0.019 0.000 0.688 193 V HN 0.558 nan 8.190 nan 0.000 0.480 194 K N 0.318 120.736 120.400 0.030 0.000 1.980 194 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 194 K C 2.356 178.979 176.600 0.038 0.000 1.043 194 K CA 1.657 57.960 56.287 0.027 0.000 0.938 194 K CB -0.270 32.244 32.500 0.022 0.000 0.724 194 K HN 0.438 nan 8.250 nan 0.000 0.438 195 Q N 0.637 120.462 119.800 0.042 0.000 2.079 195 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 195 Q C 1.996 178.031 176.000 0.058 0.000 0.974 195 Q CA 1.074 56.904 55.803 0.046 0.000 0.840 195 Q CB -0.340 28.424 28.738 0.044 0.000 0.898 195 Q HN 0.034 nan 8.270 nan 0.000 0.430 196 V N 1.207 121.162 119.914 0.069 0.000 3.026 196 V HA -0.210 3.910 4.120 -0.000 0.000 0.265 196 V C 2.072 178.233 176.094 0.111 0.000 1.121 196 V CA 1.678 64.031 62.300 0.088 0.000 1.142 196 V CB -0.572 31.312 31.823 0.102 0.000 0.730 196 V HN 0.353 nan 8.190 nan 0.000 0.503 197 E N 1.149 121.406 120.200 0.096 0.000 2.106 197 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 197 E C 2.071 178.721 176.600 0.083 0.000 0.984 197 E CA 1.618 58.078 56.400 0.100 0.000 0.806 197 E CB 0.024 29.760 29.700 0.060 0.000 0.750 197 E HN 0.679 nan 8.360 nan 0.000 0.458 198 E N -1.397 118.841 120.200 0.063 0.000 2.562 198 E HA 0.157 4.507 4.350 -0.000 0.000 0.214 198 E C 1.452 178.082 176.600 0.051 0.000 0.979 198 E CA -0.197 56.234 56.400 0.052 0.000 1.002 198 E CB 0.106 29.831 29.700 0.041 0.000 1.048 198 E HN 0.272 nan 8.360 nan 0.000 0.488 199 M N 0.293 119.927 119.600 0.057 0.000 2.081 199 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 199 M C 1.378 177.714 176.300 0.060 0.000 1.075 199 M CA 1.165 56.501 55.300 0.060 0.000 1.133 199 M CB 0.134 32.774 32.600 0.067 0.000 1.330 199 M HN 0.202 nan 8.290 nan 0.000 0.414 200 L N 0.960 122.213 121.223 0.051 0.000 2.261 200 L HA -0.037 4.303 4.340 -0.000 0.000 0.216 200 L C 1.332 178.220 176.870 0.030 0.000 1.114 200 L CA 1.295 56.151 54.840 0.026 0.000 0.777 200 L CB -2.217 39.836 42.059 -0.010 0.000 0.910 200 L HN 0.629 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.845 122.820 0.041 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.060 52.037 0.039 0.000 0.836 201 A CB 0.000 19.021 19.000 0.035 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486