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 2elb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPIEETLED SPQTRSLLGV FEEDATAISN YXNQLYQAXH RIYDAQNELS DATA SEQUENCE AATHLTSKLL KEYEKQRFPX XXXXEVXSST LQQFSKVIDE LSSCHAVLST DATA SEQUENCE QLADAXXFPI TQFKERDLKE ILTLKEVFQI ASNDHDAAIN RYSRLSKXXX DATA SEQUENCE XXKVKYEVTE DVYTSRKKQH QTXXHYFCAL NTLQYKKKIA LLEPLLGYXQ DATA SEQUENCE AQISFFKXGS ENLNEQLEEF LANIGTSVQN VRREXDSDIE TXQQTIEDLE DATA SEQUENCE VASDPLYVPD PDPTDFPVNR NLTRKAGYLN ARNKTGXXXX TWDRQFYFTQ DATA SEQUENCE GGNLXSQARG DVXXXXAXDI DNCSVXAVDC EDRRYCFQIT SFDGKKSSIL DATA SEQUENCE QAESKKDHEE WICTINNIS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.542 176.600 -0.097 0.000 0.988 6 K CA 0.000 56.334 56.287 0.078 0.000 0.838 6 K CB 0.000 32.677 32.500 0.295 0.000 1.064 7 L N 5.766 126.773 121.223 -0.361 0.000 2.292 7 L HA 0.319 4.661 4.340 0.002 0.000 0.284 7 L C -2.211 174.582 176.870 -0.127 0.000 1.065 7 L CA -1.670 52.804 54.840 -0.609 0.000 0.806 7 L CB 1.440 42.748 42.059 -1.253 0.000 1.175 7 L HN -0.029 nan 8.230 nan 0.000 0.431 8 P HA 0.181 nan 4.420 nan 0.000 0.287 8 P C 0.300 177.717 177.300 0.194 0.000 1.294 8 P CA -0.428 62.740 63.100 0.113 0.000 0.776 8 P CB 1.341 33.081 31.700 0.067 0.000 0.889 9 I N 2.726 123.351 120.570 0.091 0.000 2.500 9 I HA -0.151 4.020 4.170 0.002 0.000 0.252 9 I C 1.443 177.511 176.117 -0.081 0.000 1.142 9 I CA 1.376 62.651 61.300 -0.041 0.000 1.451 9 I CB -1.158 36.820 38.000 -0.037 0.000 1.093 9 I HN 0.246 nan 8.210 nan 0.000 0.430 10 E N 0.664 120.851 120.200 -0.021 0.000 2.461 10 E HA -0.092 4.259 4.350 0.002 0.000 0.196 10 E C 1.221 177.810 176.600 -0.019 0.000 1.129 10 E CA 0.372 56.765 56.400 -0.012 0.000 0.902 10 E CB -0.264 29.436 29.700 -0.000 0.000 0.963 10 E HN 0.396 nan 8.360 nan 0.000 0.503 11 E N -0.868 119.308 120.200 -0.040 0.000 2.601 11 E HA 0.025 4.376 4.350 0.002 0.000 0.219 11 E C 1.284 177.826 176.600 -0.097 0.000 0.964 11 E CA 0.583 56.961 56.400 -0.036 0.000 1.050 11 E CB 0.134 29.846 29.700 0.019 0.000 1.068 11 E HN 0.266 nan 8.360 nan 0.000 0.496 12 T N -0.877 113.568 114.554 -0.182 0.000 2.821 12 T HA -0.130 4.221 4.350 0.002 0.000 0.267 12 T C 1.774 176.412 174.700 -0.103 0.000 1.046 12 T CA 0.893 62.844 62.100 -0.248 0.000 1.139 12 T CB -0.211 68.444 68.868 -0.356 0.000 0.871 12 T HN 0.131 nan 8.240 nan 0.000 0.454 13 L N 1.936 123.077 121.223 -0.137 0.000 1.994 13 L HA 0.048 4.389 4.340 0.002 0.000 0.208 13 L C 2.653 179.394 176.870 -0.215 0.000 1.071 13 L CA 2.186 56.797 54.840 -0.381 0.000 0.745 13 L CB -1.110 40.677 42.059 -0.453 0.000 0.892 13 L HN 0.471 nan 8.230 nan 0.000 0.431 14 E N -0.473 119.649 120.200 -0.130 0.000 2.110 14 E HA -0.288 4.063 4.350 0.002 0.000 0.193 14 E C 0.372 176.942 176.600 -0.050 0.000 0.988 14 E CA 1.007 57.360 56.400 -0.078 0.000 0.804 14 E CB -0.043 29.630 29.700 -0.046 0.000 0.745 14 E HN 0.574 nan 8.360 nan 0.000 0.458 15 D N 0.810 121.184 120.400 -0.043 0.000 2.697 15 D HA -0.167 4.475 4.640 0.002 0.000 0.238 15 D C -0.929 175.392 176.300 0.035 0.000 1.152 15 D CA 0.817 54.819 54.000 0.003 0.000 0.666 15 D CB -1.170 39.635 40.800 0.009 0.000 1.037 15 D HN 0.264 nan 8.370 nan 0.000 0.423 16 S N -0.278 115.441 115.700 0.031 0.000 2.592 16 S HA 0.513 4.984 4.470 0.002 0.000 0.271 16 S C -1.222 173.413 174.600 0.058 0.000 1.326 16 S CA -0.730 57.493 58.200 0.039 0.000 1.024 16 S CB 1.862 65.080 63.200 0.029 0.000 0.921 16 S HN -0.026 nan 8.310 nan 0.000 0.527 17 P HA -0.157 nan 4.420 nan 0.000 0.216 17 P C 1.713 179.050 177.300 0.061 0.000 1.150 17 P CA 1.268 64.404 63.100 0.060 0.000 0.843 17 P CB 0.035 31.762 31.700 0.046 0.000 0.787 18 Q N -0.681 119.149 119.800 0.050 0.000 2.061 18 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 18 Q C 2.035 178.070 176.000 0.059 0.000 0.984 18 Q CA 2.442 58.274 55.803 0.048 0.000 0.846 18 Q CB -1.498 27.262 28.738 0.037 0.000 0.902 18 Q HN 0.111 nan 8.270 nan 0.000 0.421 19 T N 0.601 115.197 114.554 0.070 0.000 2.684 19 T HA -0.165 4.186 4.350 0.002 0.000 0.267 19 T C 1.630 176.403 174.700 0.123 0.000 1.036 19 T CA 1.649 63.809 62.100 0.101 0.000 1.148 19 T CB -0.216 68.723 68.868 0.119 0.000 0.863 19 T HN 0.361 nan 8.240 nan 0.000 0.436 20 R N 0.809 121.387 120.500 0.130 0.000 2.193 20 R HA 0.019 4.360 4.340 0.002 0.000 0.229 20 R C 2.698 179.068 176.300 0.118 0.000 1.110 20 R CA 0.989 57.183 56.100 0.156 0.000 0.988 20 R CB -0.217 30.180 30.300 0.162 0.000 0.871 20 R HN 0.255 nan 8.270 nan 0.000 0.458 21 S N 1.002 116.754 115.700 0.086 0.000 2.388 21 S HA -0.034 4.437 4.470 0.002 0.000 0.223 21 S C 1.567 176.206 174.600 0.065 0.000 1.034 21 S CA 0.391 58.633 58.200 0.071 0.000 0.963 21 S CB -0.012 63.222 63.200 0.056 0.000 0.827 21 S HN 0.140 nan 8.310 nan 0.000 0.481 22 L N 1.524 122.777 121.223 0.050 0.000 2.633 22 L HA 0.178 4.520 4.340 0.002 0.000 0.235 22 L C 1.514 178.369 176.870 -0.024 0.000 1.163 22 L CA 0.798 55.663 54.840 0.041 0.000 0.859 22 L CB -0.265 41.792 42.059 -0.004 0.000 0.973 22 L HN 0.239 nan 8.230 nan 0.000 0.451 23 L N -1.577 119.624 121.223 -0.036 0.000 2.354 23 L HA 0.344 4.685 4.340 0.002 0.000 0.212 23 L C 2.160 179.056 176.870 0.044 0.000 1.091 23 L CA 1.432 56.202 54.840 -0.116 0.000 0.828 23 L CB -0.795 41.259 42.059 -0.009 0.000 0.973 23 L HN 0.141 nan 8.230 nan 0.000 0.461 24 G N -0.588 108.265 108.800 0.088 0.000 2.404 24 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 24 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 24 G C 1.453 176.406 174.900 0.088 0.000 1.174 24 G CA 1.030 46.188 45.100 0.097 0.000 0.780 24 G HN 0.246 nan 8.290 nan 0.000 0.537 25 V N 0.700 120.670 119.914 0.093 0.000 2.219 25 V HA -0.228 3.893 4.120 0.002 0.000 0.248 25 V C 2.523 178.624 176.094 0.012 0.000 1.053 25 V CA 2.077 64.403 62.300 0.043 0.000 1.009 25 V CB -0.815 31.034 31.823 0.044 0.000 0.636 25 V HN 0.294 nan 8.190 nan 0.000 0.445 26 F N 0.352 120.232 119.950 -0.116 0.000 2.120 26 F HA -0.235 4.293 4.527 0.002 0.000 0.300 26 F C 2.529 178.271 175.800 -0.098 0.000 1.095 26 F CA 2.198 60.112 58.000 -0.144 0.000 1.249 26 F CB -0.567 38.279 39.000 -0.257 0.000 0.995 26 F HN 0.200 nan 8.300 nan 0.000 0.480 27 E N -0.206 120.066 120.200 0.120 0.000 2.110 27 E HA -0.231 4.120 4.350 0.002 0.000 0.193 27 E C 2.176 178.815 176.600 0.066 0.000 0.988 27 E CA 1.281 57.743 56.400 0.104 0.000 0.804 27 E CB -0.106 29.678 29.700 0.139 0.000 0.745 27 E HN 0.463 nan 8.360 nan 0.000 0.458 28 E N 0.002 120.226 120.200 0.041 0.000 2.072 28 E HA -0.201 4.150 4.350 0.002 0.000 0.190 28 E C 1.594 178.189 176.600 -0.009 0.000 0.982 28 E CA 1.254 57.665 56.400 0.018 0.000 0.803 28 E CB 0.032 29.736 29.700 0.007 0.000 0.755 28 E HN 0.219 nan 8.360 nan 0.000 0.453 29 D N -0.287 120.083 120.400 -0.050 0.000 2.144 29 D HA -0.154 4.487 4.640 0.002 0.000 0.199 29 D C 1.784 178.065 176.300 -0.032 0.000 0.984 29 D CA 1.454 55.403 54.000 -0.085 0.000 0.834 29 D CB 0.004 40.683 40.800 -0.201 0.000 0.955 29 D HN 0.224 nan 8.370 nan 0.000 0.465 30 A N -0.669 122.150 122.820 -0.001 0.000 1.930 30 A HA -0.113 4.208 4.320 0.002 0.000 0.217 30 A C 2.321 179.930 177.584 0.042 0.000 1.175 30 A CA 1.925 53.982 52.037 0.034 0.000 0.627 30 A CB -0.901 18.131 19.000 0.053 0.000 0.815 30 A HN 0.305 nan 8.150 nan 0.000 0.443 31 T N 0.444 115.021 114.554 0.039 0.000 2.708 31 T HA -0.031 4.320 4.350 0.002 0.000 0.266 31 T C 2.244 176.971 174.700 0.044 0.000 1.037 31 T CA 1.610 63.734 62.100 0.040 0.000 1.146 31 T CB -0.469 68.421 68.868 0.037 0.000 0.865 31 T HN 0.586 nan 8.240 nan 0.000 0.435 32 A N 1.724 124.565 122.820 0.034 0.000 1.858 32 A HA -0.038 4.283 4.320 0.002 0.000 0.216 32 A C 2.280 179.914 177.584 0.084 0.000 1.190 32 A CA 1.061 53.123 52.037 0.042 0.000 0.617 32 A CB -0.814 18.187 19.000 0.003 0.000 0.827 32 A HN 0.343 nan 8.150 nan 0.000 0.443 33 I N 0.183 120.800 120.570 0.079 0.000 2.194 33 I HA -0.211 3.960 4.170 0.002 0.000 0.246 33 I C 2.783 179.015 176.117 0.192 0.000 1.093 33 I CA 2.058 63.444 61.300 0.144 0.000 1.355 33 I CB -1.081 36.997 38.000 0.131 0.000 1.046 33 I HN 0.424 nan 8.210 nan 0.000 0.413 34 S N 0.718 116.491 115.700 0.123 0.000 2.368 34 S HA -0.164 4.307 4.470 0.002 0.000 0.225 34 S C 1.805 176.464 174.600 0.099 0.000 1.030 34 S CA 1.400 59.653 58.200 0.088 0.000 0.999 34 S CB -0.149 63.065 63.200 0.023 0.000 0.844 34 S HN 0.446 nan 8.310 nan 0.000 0.459 35 N N 0.061 118.822 118.700 0.102 0.000 2.058 35 N HA -0.062 4.679 4.740 0.002 0.000 0.191 35 N C 0.879 176.474 175.510 0.143 0.000 1.037 35 N CA 0.853 53.964 53.050 0.102 0.000 0.848 35 N CB -0.671 37.871 38.487 0.092 0.000 1.021 35 N HN 0.601 nan 8.380 nan 0.000 0.422 39 Q N 0.491 120.287 119.800 -0.007 0.000 2.084 39 Q HA -0.041 4.301 4.340 0.002 0.000 0.202 39 Q C 1.581 177.517 176.000 -0.107 0.000 0.978 39 Q CA 1.261 57.030 55.803 -0.057 0.000 0.844 39 Q CB 0.024 28.699 28.738 -0.105 0.000 0.898 39 Q HN 0.269 nan 8.270 nan 0.000 0.426 40 L N -0.018 121.083 121.223 -0.203 0.000 2.141 40 L HA -0.177 4.164 4.340 0.002 0.000 0.209 40 L C 2.178 179.015 176.870 -0.055 0.000 1.094 40 L CA 1.505 56.229 54.840 -0.193 0.000 0.763 40 L CB -0.565 41.327 42.059 -0.279 0.000 0.908 40 L HN 0.215 nan 8.230 nan 0.000 0.437 41 Y N 0.224 120.473 120.300 -0.085 0.000 2.114 41 Y HA -0.296 4.255 4.550 0.002 0.000 0.284 41 Y C 2.459 178.363 175.900 0.007 0.000 1.143 41 Y CA 2.178 60.255 58.100 -0.038 0.000 1.135 41 Y CB -0.421 38.027 38.460 -0.021 0.000 0.980 41 Y HN 0.338 nan 8.280 nan 0.000 0.499 42 Q N 0.947 120.646 119.800 -0.168 0.000 2.119 42 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 42 Q C 1.387 177.298 176.000 -0.149 0.000 0.972 42 Q CA 0.628 56.306 55.803 -0.209 0.000 0.847 42 Q CB -0.370 28.357 28.738 -0.018 0.000 0.903 42 Q HN 0.526 nan 8.270 nan 0.000 0.433 46 R N 1.092 121.554 120.500 -0.062 0.000 2.120 46 R HA -0.051 4.290 4.340 0.002 0.000 0.234 46 R C 2.004 178.297 176.300 -0.011 0.000 1.123 46 R CA 1.669 57.715 56.100 -0.091 0.000 0.975 46 R CB -0.002 30.241 30.300 -0.095 0.000 0.866 46 R HN 0.383 nan 8.270 nan 0.000 0.446 47 I N -0.242 120.342 120.570 0.025 0.000 2.090 47 I HA -0.339 3.832 4.170 0.002 0.000 0.236 47 I C 2.405 178.595 176.117 0.122 0.000 1.064 47 I CA 1.491 62.826 61.300 0.058 0.000 1.324 47 I CB -0.560 37.470 38.000 0.049 0.000 1.044 47 I HN 0.123 nan 8.210 nan 0.000 0.399 48 Y N 2.220 122.539 120.300 0.032 0.000 2.014 48 Y HA -0.400 4.151 4.550 0.002 0.000 0.272 48 Y C 2.355 178.278 175.900 0.039 0.000 1.164 48 Y CA 2.200 60.332 58.100 0.054 0.000 1.114 48 Y CB -0.462 38.047 38.460 0.082 0.000 0.961 48 Y HN 0.219 nan 8.280 nan 0.000 0.489 49 D N 0.454 120.901 120.400 0.079 0.000 2.127 49 D HA -0.287 4.354 4.640 0.002 0.000 0.190 49 D C 2.305 178.525 176.300 -0.133 0.000 1.000 49 D CA 1.953 55.888 54.000 -0.108 0.000 0.839 49 D CB -0.904 39.874 40.800 -0.036 0.000 0.955 49 D HN 0.543 nan 8.370 nan 0.000 0.446 50 A N 0.509 123.285 122.820 -0.074 0.000 1.978 50 A HA -0.252 4.070 4.320 0.002 0.000 0.220 50 A C 2.119 179.653 177.584 -0.083 0.000 1.170 50 A CA 2.007 54.001 52.037 -0.070 0.000 0.636 50 A CB -0.549 18.424 19.000 -0.044 0.000 0.810 50 A HN 0.169 nan 8.150 nan 0.000 0.448 51 Q N 0.833 120.583 119.800 -0.083 0.000 2.046 51 Q HA -0.141 4.201 4.340 0.002 0.000 0.200 51 Q C 1.700 177.623 176.000 -0.127 0.000 0.975 51 Q CA 2.167 57.918 55.803 -0.087 0.000 0.836 51 Q CB -0.402 28.304 28.738 -0.053 0.000 0.896 51 Q HN 0.697 nan 8.270 nan 0.000 0.428 52 N N 0.512 119.088 118.700 -0.206 0.000 2.120 52 N HA -0.176 4.566 4.740 0.002 0.000 0.188 52 N C 1.584 177.010 175.510 -0.139 0.000 1.024 52 N CA 1.455 54.386 53.050 -0.199 0.000 0.852 52 N CB -0.490 37.812 38.487 -0.307 0.000 1.003 52 N HN 0.386 nan 8.380 nan 0.000 0.424 53 E N 1.204 121.323 120.200 -0.134 0.000 2.110 53 E HA -0.121 4.230 4.350 0.002 0.000 0.193 53 E C 1.820 178.358 176.600 -0.103 0.000 0.988 53 E CA 0.564 56.904 56.400 -0.100 0.000 0.804 53 E CB -0.389 29.258 29.700 -0.088 0.000 0.745 53 E HN 0.228 nan 8.360 nan 0.000 0.458 54 L N 0.205 121.351 121.223 -0.129 0.000 2.027 54 L HA -0.070 4.271 4.340 0.002 0.000 0.206 54 L C 2.459 179.191 176.870 -0.230 0.000 1.074 54 L CA 2.268 56.995 54.840 -0.189 0.000 0.745 54 L CB -1.355 40.571 42.059 -0.222 0.000 0.898 54 L HN 0.251 nan 8.230 nan 0.000 0.433 55 S N -0.632 114.965 115.700 -0.170 0.000 2.359 55 S HA -0.267 4.204 4.470 0.002 0.000 0.223 55 S C 2.166 176.744 174.600 -0.036 0.000 1.039 55 S CA 1.727 59.882 58.200 -0.076 0.000 1.042 55 S CB -0.622 62.572 63.200 -0.009 0.000 0.915 55 S HN 0.662 nan 8.310 nan 0.000 0.439 56 A N 1.405 124.198 122.820 -0.043 0.000 1.877 56 A HA 0.165 4.486 4.320 0.002 0.000 0.216 56 A C 2.518 180.116 177.584 0.023 0.000 1.186 56 A CA 2.064 54.100 52.037 -0.003 0.000 0.620 56 A CB -1.488 17.497 19.000 -0.026 0.000 0.822 56 A HN 0.867 nan 8.150 nan 0.000 0.443 57 A N -0.998 121.806 122.820 -0.027 0.000 1.972 57 A HA -0.061 4.260 4.320 0.002 0.000 0.219 57 A C 2.264 179.834 177.584 -0.023 0.000 1.169 57 A CA 2.226 54.247 52.037 -0.027 0.000 0.635 57 A CB -1.195 17.774 19.000 -0.053 0.000 0.810 57 A HN 0.461 nan 8.150 nan 0.000 0.446 58 T N -1.356 113.173 114.554 -0.042 0.000 2.746 58 T HA -0.147 4.204 4.350 0.002 0.000 0.267 58 T C 1.857 176.578 174.700 0.035 0.000 1.039 58 T CA 1.798 63.885 62.100 -0.023 0.000 1.142 58 T CB -0.420 68.422 68.868 -0.043 0.000 0.866 58 T HN 0.770 nan 8.240 nan 0.000 0.444 59 H N 1.028 120.089 119.070 -0.015 0.000 2.270 59 H HA 0.006 4.563 4.556 0.002 0.000 0.299 59 H C 2.110 177.438 175.328 0.001 0.000 1.077 59 H CA 1.372 57.422 56.048 0.003 0.000 1.294 59 H CB -0.659 29.105 29.762 0.003 0.000 1.371 59 H HN 0.147 nan 8.280 nan 0.000 0.491 60 L N 0.239 121.478 121.223 0.027 0.000 2.081 60 L HA -0.204 4.137 4.340 0.002 0.000 0.212 60 L C 2.143 178.974 176.870 -0.066 0.000 1.080 60 L CA 2.384 57.210 54.840 -0.024 0.000 0.754 60 L CB -1.042 41.029 42.059 0.019 0.000 0.893 60 L HN 0.415 nan 8.230 nan 0.000 0.433 61 T N -1.644 112.878 114.554 -0.054 0.000 2.674 61 T HA -0.207 4.144 4.350 0.002 0.000 0.265 61 T C 2.032 176.690 174.700 -0.070 0.000 1.039 61 T CA 1.659 63.727 62.100 -0.055 0.000 1.150 61 T CB -0.562 68.275 68.868 -0.050 0.000 0.864 61 T HN 0.500 nan 8.240 nan 0.000 0.427 62 S N 0.735 116.380 115.700 -0.091 0.000 2.387 62 S HA -0.213 4.258 4.470 0.002 0.000 0.230 62 S C 2.050 176.579 174.600 -0.119 0.000 1.035 62 S CA 1.888 60.032 58.200 -0.093 0.000 1.014 62 S CB -0.283 62.853 63.200 -0.107 0.000 0.836 62 S HN 0.353 nan 8.310 nan 0.000 0.466 63 K N 0.936 121.217 120.400 -0.198 0.000 1.991 63 K HA 0.038 4.359 4.320 0.002 0.000 0.212 63 K C 2.092 178.662 176.600 -0.050 0.000 1.049 63 K CA 1.764 57.959 56.287 -0.153 0.000 0.932 63 K CB -0.754 31.643 32.500 -0.173 0.000 0.717 63 K HN 0.428 nan 8.250 nan 0.000 0.441 64 L N 0.209 121.412 121.223 -0.033 0.000 2.013 64 L HA -0.242 4.099 4.340 0.002 0.000 0.212 64 L C 2.320 179.215 176.870 0.041 0.000 1.073 64 L CA 0.937 55.784 54.840 0.011 0.000 0.753 64 L CB -0.516 41.547 42.059 0.007 0.000 0.890 64 L HN 0.217 nan 8.230 nan 0.000 0.432 65 L N 0.133 121.366 121.223 0.016 0.000 2.043 65 L HA -0.275 4.066 4.340 0.002 0.000 0.212 65 L C 2.476 179.393 176.870 0.080 0.000 1.075 65 L CA 1.787 56.647 54.840 0.033 0.000 0.752 65 L CB -0.667 41.397 42.059 0.008 0.000 0.891 65 L HN 0.194 nan 8.230 nan 0.000 0.432 66 K N -0.355 120.077 120.400 0.053 0.000 2.504 66 K HA -0.088 4.233 4.320 0.002 0.000 0.195 66 K C 1.010 177.660 176.600 0.084 0.000 1.036 66 K CA 0.742 57.066 56.287 0.062 0.000 0.984 66 K CB 0.141 32.655 32.500 0.023 0.000 0.788 66 K HN 0.476 nan 8.250 nan 0.000 0.488 67 E N -0.670 119.589 120.200 0.099 0.000 2.476 67 E HA -0.073 4.278 4.350 0.002 0.000 0.196 67 E C 0.700 177.397 176.600 0.162 0.000 1.029 67 E CA -0.234 56.226 56.400 0.100 0.000 0.896 67 E CB 0.107 29.849 29.700 0.071 0.000 1.012 67 E HN 0.261 nan 8.360 nan 0.000 0.475 68 Y N 2.460 122.802 120.300 0.070 0.000 2.097 68 Y HA -0.189 4.362 4.550 0.002 0.000 0.282 68 Y C 1.852 177.824 175.900 0.120 0.000 1.152 68 Y CA 1.485 59.650 58.100 0.108 0.000 1.136 68 Y CB 0.222 38.718 38.460 0.059 0.000 0.975 68 Y HN -0.108 nan 8.280 nan 0.000 0.498 69 E N 0.670 120.896 120.200 0.044 0.000 2.482 69 E HA -0.115 4.236 4.350 0.002 0.000 0.200 69 E C 0.980 177.566 176.600 -0.024 0.000 1.147 69 E CA 0.529 56.895 56.400 -0.056 0.000 0.912 69 E CB -0.174 29.544 29.700 0.028 0.000 0.938 69 E HN 0.509 nan 8.360 nan 0.000 0.519 70 K N 0.037 120.437 120.400 0.000 0.000 2.477 70 K HA 0.058 4.379 4.320 0.002 0.000 0.208 70 K C 0.068 176.671 176.600 0.006 0.000 1.117 70 K CA -0.124 56.169 56.287 0.010 0.000 1.039 70 K CB 0.671 33.186 32.500 0.025 0.000 0.937 70 K HN -0.057 nan 8.250 nan 0.000 0.570 71 Q N 1.067 120.878 119.800 0.020 0.000 2.306 71 Q HA 0.171 4.512 4.340 0.002 0.000 0.241 71 Q C -0.231 175.740 176.000 -0.048 0.000 0.948 71 Q CA -0.133 55.664 55.803 -0.010 0.000 0.886 71 Q CB 0.919 29.698 28.738 0.067 0.000 1.227 71 Q HN -0.040 nan 8.270 nan 0.000 0.457 72 R N 2.086 122.485 120.500 -0.168 0.000 3.268 72 R HA 0.204 4.546 4.340 0.002 0.000 0.217 72 R C -0.657 175.504 176.300 -0.231 0.000 1.568 72 R CA -0.095 55.920 56.100 -0.143 0.000 1.322 72 R CB -1.075 29.148 30.300 -0.129 0.000 1.280 72 R HN 0.331 nan 8.270 nan 0.000 0.667 73 F N 2.627 122.525 119.950 -0.086 0.000 2.375 73 F HA 0.284 4.812 4.527 0.002 0.000 0.362 73 F C -0.767 175.004 175.800 -0.048 0.000 1.129 73 F CA -1.859 56.097 58.000 -0.073 0.000 1.154 73 F CB 0.294 39.220 39.000 -0.123 0.000 1.205 73 F HN 0.273 nan 8.300 nan 0.000 0.513 84 S N 1.964 117.711 115.700 0.079 0.000 2.383 84 S HA -0.144 4.327 4.470 0.002 0.000 0.229 84 S C 1.711 176.348 174.600 0.062 0.000 1.030 84 S CA 2.076 60.309 58.200 0.054 0.000 1.002 84 S CB -1.068 62.156 63.200 0.040 0.000 0.829 84 S HN 0.525 nan 8.310 nan 0.000 0.467 85 T N 3.206 117.815 114.554 0.092 0.000 2.701 85 T HA 0.136 4.487 4.350 0.002 0.000 0.263 85 T C 1.634 176.444 174.700 0.184 0.000 1.040 85 T CA 1.284 63.475 62.100 0.151 0.000 1.147 85 T CB -0.573 68.376 68.868 0.135 0.000 0.865 85 T HN 0.314 nan 8.240 nan 0.000 0.426 86 L N 1.183 122.491 121.223 0.141 0.000 2.549 86 L HA -0.083 4.258 4.340 0.002 0.000 0.230 86 L C 2.627 179.580 176.870 0.139 0.000 1.162 86 L CA 0.707 55.635 54.840 0.146 0.000 0.834 86 L CB -0.432 41.608 42.059 -0.032 0.000 0.947 86 L HN 0.251 nan 8.230 nan 0.000 0.452 87 Q N -0.573 119.284 119.800 0.095 0.000 2.226 87 Q HA -0.068 4.273 4.340 0.002 0.000 0.199 87 Q C 2.097 178.097 176.000 0.001 0.000 0.945 87 Q CA 0.870 56.703 55.803 0.050 0.000 0.861 87 Q CB 0.014 28.769 28.738 0.029 0.000 0.953 87 Q HN 0.506 nan 8.270 nan 0.000 0.490 88 Q N -0.302 119.449 119.800 -0.082 0.000 2.084 88 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 88 Q C 1.769 177.667 176.000 -0.169 0.000 0.978 88 Q CA 1.136 56.776 55.803 -0.271 0.000 0.844 88 Q CB -0.096 28.232 28.738 -0.684 0.000 0.898 88 Q HN 0.175 nan 8.270 nan 0.000 0.426 89 F N 0.062 119.983 119.950 -0.049 0.000 2.134 89 F HA -0.219 4.309 4.527 0.002 0.000 0.299 89 F C 2.648 178.442 175.800 -0.011 0.000 1.097 89 F CA 1.387 59.404 58.000 0.028 0.000 1.264 89 F CB -0.776 38.275 39.000 0.085 0.000 1.001 89 F HN 0.004 nan 8.300 nan 0.000 0.479 90 S N -0.533 115.281 115.700 0.190 0.000 2.402 90 S HA -0.213 4.258 4.470 0.002 0.000 0.229 90 S C 2.216 176.842 174.600 0.043 0.000 1.021 90 S CA 1.395 59.646 58.200 0.084 0.000 0.974 90 S CB -0.323 62.911 63.200 0.057 0.000 0.800 90 S HN 0.423 nan 8.310 nan 0.000 0.484 91 K N 0.280 120.690 120.400 0.016 0.000 2.103 91 K HA 0.024 4.345 4.320 0.002 0.000 0.204 91 K C 1.788 178.380 176.600 -0.013 0.000 1.052 91 K CA 1.236 57.512 56.287 -0.019 0.000 0.945 91 K CB -0.080 32.380 32.500 -0.067 0.000 0.722 91 K HN 0.295 nan 8.250 nan 0.000 0.443 92 V N 1.372 121.285 119.914 -0.000 0.000 2.535 92 V HA -0.122 3.999 4.120 0.002 0.000 0.246 92 V C 2.119 178.250 176.094 0.061 0.000 1.045 92 V CA 1.150 63.461 62.300 0.018 0.000 1.058 92 V CB -0.132 31.707 31.823 0.028 0.000 0.689 92 V HN 0.298 nan 8.190 nan 0.000 0.461 93 I N 0.309 120.934 120.570 0.092 0.000 2.676 93 I HA -0.151 4.020 4.170 0.002 0.000 0.259 93 I C 2.096 178.252 176.117 0.066 0.000 1.194 93 I CA 1.339 62.689 61.300 0.083 0.000 1.473 93 I CB -0.213 37.828 38.000 0.068 0.000 1.096 93 I HN 0.351 nan 8.210 nan 0.000 0.443 94 D N 0.925 121.354 120.400 0.047 0.000 2.162 94 D HA -0.206 4.435 4.640 0.002 0.000 0.203 94 D C 2.035 178.373 176.300 0.063 0.000 0.967 94 D CA 0.920 54.950 54.000 0.050 0.000 0.840 94 D CB 0.217 41.035 40.800 0.028 0.000 0.972 94 D HN 0.041 nan 8.370 nan 0.000 0.482 95 E N -0.634 119.588 120.200 0.037 0.000 2.274 95 E HA -0.047 4.304 4.350 0.002 0.000 0.194 95 E C 1.707 178.318 176.600 0.018 0.000 0.996 95 E CA 0.365 56.776 56.400 0.018 0.000 0.840 95 E CB -0.147 29.548 29.700 -0.008 0.000 0.772 95 E HN 0.222 nan 8.360 nan 0.000 0.491 96 L N -0.328 120.922 121.223 0.044 0.000 2.095 96 L HA 0.001 4.342 4.340 0.002 0.000 0.204 96 L C 2.211 179.184 176.870 0.170 0.000 1.080 96 L CA 1.325 56.199 54.840 0.056 0.000 0.759 96 L CB -0.758 41.361 42.059 0.100 0.000 0.914 96 L HN 0.021 nan 8.230 nan 0.000 0.439 97 S N -1.224 114.599 115.700 0.206 0.000 2.374 97 S HA -0.263 4.208 4.470 0.002 0.000 0.227 97 S C 2.204 176.925 174.600 0.202 0.000 1.037 97 S CA 1.683 60.034 58.200 0.252 0.000 1.024 97 S CB -0.489 62.847 63.200 0.225 0.000 0.861 97 S HN 0.515 nan 8.310 nan 0.000 0.456 98 S N -0.029 115.748 115.700 0.128 0.000 2.382 98 S HA -0.153 4.318 4.470 0.002 0.000 0.228 98 S C 2.124 176.762 174.600 0.065 0.000 1.027 98 S CA 1.315 59.563 58.200 0.079 0.000 0.991 98 S CB -0.672 62.557 63.200 0.048 0.000 0.823 98 S HN 0.670 nan 8.310 nan 0.000 0.469 99 C N 0.795 120.115 119.300 0.032 0.000 2.413 99 C HA -0.059 4.402 4.460 0.002 0.000 0.277 99 C C 2.377 177.440 174.990 0.121 0.000 1.228 99 C CA 1.261 60.277 59.018 -0.004 0.000 1.731 99 C CB -1.792 25.814 27.740 -0.223 0.000 2.042 99 C HN 0.714 nan 8.230 nan 0.000 0.468 100 H N 0.700 119.895 119.070 0.208 0.000 2.353 100 H HA -0.036 4.521 4.556 0.002 0.000 0.300 100 H C 2.383 177.728 175.328 0.028 0.000 1.090 100 H CA 1.845 57.957 56.048 0.107 0.000 1.327 100 H CB -0.315 29.485 29.762 0.064 0.000 1.383 100 H HN 0.486 nan 8.280 nan 0.000 0.508 101 A N 0.423 123.336 122.820 0.155 0.000 1.908 101 A HA -0.162 4.159 4.320 0.002 0.000 0.218 101 A C 2.574 180.186 177.584 0.046 0.000 1.181 101 A CA 1.747 53.822 52.037 0.064 0.000 0.627 101 A CB -0.889 18.132 19.000 0.034 0.000 0.818 101 A HN 0.249 nan 8.150 nan 0.000 0.445 102 V N -0.271 119.677 119.914 0.056 0.000 2.295 102 V HA -0.232 3.889 4.120 0.002 0.000 0.246 102 V C 2.501 178.622 176.094 0.044 0.000 1.049 102 V CA 1.996 64.322 62.300 0.045 0.000 1.024 102 V CB -0.766 31.084 31.823 0.045 0.000 0.648 102 V HN 0.621 nan 8.190 nan 0.000 0.447 103 L N 0.299 121.552 121.223 0.049 0.000 2.012 103 L HA -0.148 4.193 4.340 0.002 0.000 0.210 103 L C 2.519 179.389 176.870 -0.000 0.000 1.073 103 L CA 2.344 57.181 54.840 -0.006 0.000 0.748 103 L CB -0.898 41.070 42.059 -0.151 0.000 0.891 103 L HN 0.298 nan 8.230 nan 0.000 0.431 104 S N -0.918 114.784 115.700 0.004 0.000 2.383 104 S HA -0.203 4.268 4.470 0.002 0.000 0.229 104 S C 1.763 176.406 174.600 0.071 0.000 1.030 104 S CA 1.738 59.945 58.200 0.011 0.000 1.002 104 S CB -0.692 62.483 63.200 -0.042 0.000 0.829 104 S HN 0.648 nan 8.310 nan 0.000 0.467 105 T N 1.858 116.445 114.554 0.055 0.000 2.701 105 T HA -0.078 4.273 4.350 0.002 0.000 0.263 105 T C 1.980 176.728 174.700 0.080 0.000 1.040 105 T CA 0.944 63.085 62.100 0.068 0.000 1.147 105 T CB -0.307 68.583 68.868 0.037 0.000 0.865 105 T HN 0.202 nan 8.240 nan 0.000 0.426 106 Q N 0.800 120.637 119.800 0.061 0.000 2.061 106 Q HA -0.013 4.328 4.340 0.002 0.000 0.204 106 Q C 2.475 178.528 176.000 0.089 0.000 0.984 106 Q CA 1.302 57.140 55.803 0.058 0.000 0.846 106 Q CB -0.757 28.005 28.738 0.040 0.000 0.902 106 Q HN 0.503 nan 8.270 nan 0.000 0.421 107 L N -0.182 121.111 121.223 0.117 0.000 2.127 107 L HA -0.212 4.130 4.340 0.002 0.000 0.211 107 L C 2.354 179.347 176.870 0.206 0.000 1.089 107 L CA 1.095 56.042 54.840 0.178 0.000 0.757 107 L CB -0.616 41.577 42.059 0.223 0.000 0.899 107 L HN 0.143 nan 8.230 nan 0.000 0.434 108 A N -0.122 122.851 122.820 0.255 0.000 1.872 108 A HA -0.264 4.057 4.320 0.002 0.000 0.214 108 A C 1.979 179.627 177.584 0.106 0.000 1.187 108 A CA 2.061 54.234 52.037 0.228 0.000 0.614 108 A CB -0.507 18.719 19.000 0.376 0.000 0.826 108 A HN 0.428 nan 8.150 nan 0.000 0.442 109 D N -0.897 119.553 120.400 0.082 0.000 2.183 109 D HA 0.261 4.902 4.640 0.002 0.000 0.205 109 D C 1.057 177.392 176.300 0.057 0.000 0.962 109 D CA 0.915 54.928 54.000 0.022 0.000 0.849 109 D CB -0.091 40.697 40.800 -0.018 0.000 0.978 109 D HN 0.455 nan 8.370 nan 0.000 0.488 114 P HA -0.129 nan 4.420 nan 0.000 0.211 114 P C 1.817 179.131 177.300 0.022 0.000 1.179 114 P CA 2.029 65.177 63.100 0.080 0.000 0.910 114 P CB 0.025 31.790 31.700 0.107 0.000 0.785 115 I N -0.932 119.664 120.570 0.043 0.000 2.335 115 I HA -0.221 3.950 4.170 0.002 0.000 0.251 115 I C 1.621 177.785 176.117 0.079 0.000 1.129 115 I CA 1.971 63.321 61.300 0.084 0.000 1.402 115 I CB -1.054 37.008 38.000 0.103 0.000 1.069 115 I HN -0.066 nan 8.210 nan 0.000 0.424 116 T N -0.001 114.545 114.554 -0.015 0.000 2.904 116 T HA -0.095 4.256 4.350 0.002 0.000 0.267 116 T C 1.725 176.275 174.700 -0.250 0.000 1.059 116 T CA 0.951 62.972 62.100 -0.131 0.000 1.137 116 T CB -0.092 68.686 68.868 -0.150 0.000 0.879 116 T HN 0.328 nan 8.240 nan 0.000 0.467 117 Q N 0.143 119.776 119.800 -0.278 0.000 2.311 117 Q HA 0.160 4.501 4.340 0.002 0.000 0.203 117 Q C 1.818 177.753 176.000 -0.109 0.000 0.954 117 Q CA 0.598 56.242 55.803 -0.264 0.000 0.885 117 Q CB -0.535 28.003 28.738 -0.333 0.000 0.963 117 Q HN 0.561 nan 8.270 nan 0.000 0.471 118 F N 1.787 121.638 119.950 -0.165 0.000 2.259 118 F HA -0.053 4.475 4.527 0.001 0.000 0.298 118 F C 1.851 177.568 175.800 -0.138 0.000 1.088 118 F CA 1.117 59.051 58.000 -0.110 0.000 1.358 118 F CB 0.291 39.251 39.000 -0.067 0.000 1.040 118 F HN -0.110 nan 8.300 nan 0.000 0.505 119 K N -0.058 120.221 120.400 -0.203 0.000 2.404 119 K HA 0.001 4.322 4.320 0.002 0.000 0.194 119 K C 0.989 177.382 176.600 -0.345 0.000 1.023 119 K CA 0.541 56.621 56.287 -0.345 0.000 1.094 119 K CB 0.156 32.381 32.500 -0.458 0.000 0.841 119 K HN 0.250 nan 8.250 nan 0.000 0.523 120 E N -0.138 119.888 120.200 -0.290 0.000 2.399 120 E HA 0.067 4.419 4.350 0.002 0.000 0.206 120 E C 1.562 178.049 176.600 -0.189 0.000 0.812 120 E CA 0.207 56.467 56.400 -0.233 0.000 1.138 120 E CB 0.507 30.075 29.700 -0.221 0.000 1.140 120 E HN 0.192 nan 8.360 nan 0.000 0.536 121 R N 0.842 121.228 120.500 -0.189 0.000 1.950 121 R HA -0.011 4.330 4.340 0.002 0.000 0.200 121 R C 1.437 177.637 176.300 -0.166 0.000 1.476 121 R CA 0.760 56.774 56.100 -0.144 0.000 1.145 121 R CB -0.112 30.122 30.300 -0.110 0.000 0.942 121 R HN -0.121 nan 8.270 nan 0.000 0.484 122 D N 1.542 121.828 120.400 -0.190 0.000 2.269 122 D HA -0.268 4.373 4.640 0.002 0.000 0.191 122 D C 1.988 178.098 176.300 -0.316 0.000 1.007 122 D CA 1.782 55.642 54.000 -0.234 0.000 0.855 122 D CB -0.593 40.036 40.800 -0.285 0.000 0.979 122 D HN 0.293 nan 8.370 nan 0.000 0.452 123 L N 0.353 121.257 121.223 -0.531 0.000 2.127 123 L HA -0.194 4.147 4.340 0.002 0.000 0.211 123 L C 2.448 179.192 176.870 -0.209 0.000 1.089 123 L CA 1.079 55.677 54.840 -0.404 0.000 0.757 123 L CB -0.366 41.418 42.059 -0.458 0.000 0.899 123 L HN 0.021 nan 8.230 nan 0.000 0.434 124 K N 0.191 120.477 120.400 -0.190 0.000 2.001 124 K HA -0.203 4.118 4.320 0.002 0.000 0.208 124 K C 1.830 178.386 176.600 -0.073 0.000 1.048 124 K CA 1.234 57.450 56.287 -0.118 0.000 0.932 124 K CB -0.475 31.956 32.500 -0.115 0.000 0.715 124 K HN 0.333 nan 8.250 nan 0.000 0.437 125 E N 0.767 120.925 120.200 -0.070 0.000 2.147 125 E HA -0.216 4.135 4.350 0.002 0.000 0.199 125 E C 1.866 178.478 176.600 0.020 0.000 1.005 125 E CA 1.031 57.416 56.400 -0.025 0.000 0.810 125 E CB 0.066 29.753 29.700 -0.022 0.000 0.736 125 E HN 0.074 nan 8.360 nan 0.000 0.460 126 I N 1.017 121.600 120.570 0.022 0.000 2.163 126 I HA -0.288 3.883 4.170 0.002 0.000 0.243 126 I C 2.527 178.707 176.117 0.104 0.000 1.085 126 I CA 1.221 62.589 61.300 0.112 0.000 1.347 126 I CB -1.046 37.000 38.000 0.076 0.000 1.044 126 I HN 0.321 nan 8.210 nan 0.000 0.408 127 L N -0.069 121.171 121.223 0.028 0.000 2.141 127 L HA -0.180 4.161 4.340 0.002 0.000 0.209 127 L C 2.510 179.367 176.870 -0.022 0.000 1.094 127 L CA 1.227 56.071 54.840 0.007 0.000 0.763 127 L CB -0.705 41.346 42.059 -0.014 0.000 0.908 127 L HN 0.254 nan 8.230 nan 0.000 0.437 128 T N 0.223 114.763 114.554 -0.023 0.000 2.777 128 T HA -0.130 4.221 4.350 0.002 0.000 0.266 128 T C 1.956 176.628 174.700 -0.047 0.000 1.040 128 T CA 1.142 63.223 62.100 -0.032 0.000 1.141 128 T CB -0.140 68.713 68.868 -0.025 0.000 0.868 128 T HN 0.185 nan 8.240 nan 0.000 0.444 129 L N 0.692 121.891 121.223 -0.041 0.000 2.027 129 L HA -0.023 4.318 4.340 0.002 0.000 0.206 129 L C 2.685 179.330 176.870 -0.374 0.000 1.074 129 L CA 1.276 56.059 54.840 -0.095 0.000 0.745 129 L CB -0.508 41.596 42.059 0.075 0.000 0.898 129 L HN 0.187 nan 8.230 nan 0.000 0.433 130 K N 0.385 120.483 120.400 -0.503 0.000 2.074 130 K HA -0.283 4.038 4.320 0.002 0.000 0.209 130 K C 2.102 178.564 176.600 -0.230 0.000 1.048 130 K CA 1.885 57.803 56.287 -0.615 0.000 0.926 130 K CB 0.025 32.435 32.500 -0.149 0.000 0.713 130 K HN 0.074 nan 8.250 nan 0.000 0.444 131 E N 0.484 120.602 120.200 -0.137 0.000 2.077 131 E HA -0.123 4.228 4.350 0.002 0.000 0.193 131 E C 1.796 178.343 176.600 -0.088 0.000 0.989 131 E CA 1.391 57.738 56.400 -0.087 0.000 0.800 131 E CB -0.198 29.467 29.700 -0.059 0.000 0.746 131 E HN 0.174 nan 8.360 nan 0.000 0.452 132 V N 0.743 120.612 119.914 -0.075 0.000 2.427 132 V HA -0.165 3.956 4.120 0.002 0.000 0.248 132 V C 2.176 178.254 176.094 -0.028 0.000 1.051 132 V CA 1.746 64.021 62.300 -0.042 0.000 1.048 132 V CB -0.700 31.116 31.823 -0.013 0.000 0.666 132 V HN 0.341 nan 8.190 nan 0.000 0.456 133 F N 1.398 121.237 119.950 -0.184 0.000 2.206 133 F HA -0.123 4.405 4.527 0.002 0.000 0.298 133 F C 2.256 178.002 175.800 -0.089 0.000 1.090 133 F CA 1.880 59.793 58.000 -0.145 0.000 1.323 133 F CB -0.292 38.568 39.000 -0.234 0.000 1.028 133 F HN 0.173 nan 8.300 nan 0.000 0.492 134 Q N 0.317 119.858 119.800 -0.432 0.000 2.435 134 Q HA 0.001 4.342 4.340 0.002 0.000 0.207 134 Q C 1.577 177.403 176.000 -0.289 0.000 0.956 134 Q CA 1.167 56.701 55.803 -0.449 0.000 0.917 134 Q CB -0.371 28.242 28.738 -0.209 0.000 0.997 134 Q HN 0.454 nan 8.270 nan 0.000 0.497 135 I N -0.608 119.836 120.570 -0.209 0.000 2.731 135 I HA 0.096 4.267 4.170 0.002 0.000 0.260 135 I C 1.846 177.887 176.117 -0.126 0.000 1.138 135 I CA 0.990 62.210 61.300 -0.132 0.000 1.461 135 I CB -1.365 36.586 38.000 -0.083 0.000 1.128 135 I HN 0.230 nan 8.210 nan 0.000 0.438 136 A N -0.121 122.618 122.820 -0.136 0.000 1.929 136 A HA -0.159 4.162 4.320 0.002 0.000 0.216 136 A C 2.568 180.082 177.584 -0.116 0.000 1.176 136 A CA 1.883 53.867 52.037 -0.089 0.000 0.628 136 A CB -0.713 18.267 19.000 -0.035 0.000 0.816 136 A HN 0.357 nan 8.150 nan 0.000 0.444 137 S N 0.227 115.763 115.700 -0.273 0.000 2.359 137 S HA -0.199 4.272 4.470 0.002 0.000 0.224 137 S C 2.015 176.543 174.600 -0.121 0.000 1.035 137 S CA 1.723 59.763 58.200 -0.266 0.000 1.018 137 S CB -0.539 62.292 63.200 -0.616 0.000 0.876 137 S HN 0.655 nan 8.310 nan 0.000 0.448 138 N N 1.587 120.199 118.700 -0.146 0.000 2.084 138 N HA -0.087 4.654 4.740 0.002 0.000 0.190 138 N C 1.325 176.800 175.510 -0.057 0.000 1.030 138 N CA 1.547 54.543 53.050 -0.091 0.000 0.849 138 N CB -0.979 37.453 38.487 -0.092 0.000 1.012 138 N HN 0.421 nan 8.380 nan 0.000 0.423 139 D N -0.332 120.040 120.400 -0.048 0.000 2.133 139 D HA -0.169 4.472 4.640 0.002 0.000 0.195 139 D C 1.882 178.177 176.300 -0.008 0.000 0.997 139 D CA 1.178 55.161 54.000 -0.028 0.000 0.840 139 D CB -0.383 40.403 40.800 -0.024 0.000 0.947 139 D HN 0.466 nan 8.370 nan 0.000 0.452 140 H N 0.422 119.444 119.070 -0.080 0.000 2.357 140 H HA -0.073 4.484 4.556 0.002 0.000 0.301 140 H C 1.335 176.627 175.328 -0.061 0.000 1.082 140 H CA 1.679 57.682 56.048 -0.075 0.000 1.342 140 H CB -0.131 29.584 29.762 -0.080 0.000 1.389 140 H HN -0.070 nan 8.280 nan 0.000 0.511 141 D N 0.107 120.419 120.400 -0.145 0.000 2.116 141 D HA -0.170 4.471 4.640 0.002 0.000 0.193 141 D C 2.234 178.433 176.300 -0.167 0.000 0.998 141 D CA 1.710 55.605 54.000 -0.175 0.000 0.836 141 D CB -0.650 40.102 40.800 -0.080 0.000 0.951 141 D HN 0.559 nan 8.370 nan 0.000 0.449 142 A N 0.681 123.433 122.820 -0.113 0.000 1.898 142 A HA -0.011 4.310 4.320 0.002 0.000 0.216 142 A C 2.300 179.830 177.584 -0.090 0.000 1.181 142 A CA 2.302 54.290 52.037 -0.081 0.000 0.620 142 A CB -0.891 18.077 19.000 -0.054 0.000 0.819 142 A HN 0.237 nan 8.150 nan 0.000 0.442 143 A N 0.272 123.023 122.820 -0.115 0.000 1.873 143 A HA -0.161 4.160 4.320 0.002 0.000 0.218 143 A C 2.014 179.532 177.584 -0.111 0.000 1.193 143 A CA 1.839 53.817 52.037 -0.098 0.000 0.629 143 A CB -0.650 18.295 19.000 -0.091 0.000 0.826 143 A HN 0.396 nan 8.150 nan 0.000 0.447 144 I N 0.905 121.320 120.570 -0.258 0.000 2.194 144 I HA -0.270 3.901 4.170 0.002 0.000 0.246 144 I C 2.036 178.140 176.117 -0.022 0.000 1.093 144 I CA 1.602 62.792 61.300 -0.183 0.000 1.355 144 I CB -1.679 36.138 38.000 -0.304 0.000 1.046 144 I HN 0.381 nan 8.210 nan 0.000 0.413 145 N N 0.909 119.579 118.700 -0.049 0.000 2.039 145 N HA -0.168 4.573 4.740 0.002 0.000 0.193 145 N C 1.851 177.371 175.510 0.017 0.000 1.044 145 N CA 1.060 54.102 53.050 -0.013 0.000 0.847 145 N CB -0.506 37.964 38.487 -0.029 0.000 1.030 145 N HN 0.299 nan 8.380 nan 0.000 0.422 146 R N 0.651 121.159 120.500 0.014 0.000 2.133 146 R HA -0.210 4.131 4.340 0.002 0.000 0.245 146 R C 2.147 178.480 176.300 0.056 0.000 1.137 146 R CA 1.266 57.381 56.100 0.025 0.000 0.947 146 R CB -1.434 28.880 30.300 0.024 0.000 0.865 146 R HN 0.410 nan 8.270 nan 0.000 0.437 147 Y N 1.989 122.262 120.300 -0.046 0.000 2.102 147 Y HA -0.295 4.256 4.550 0.002 0.000 0.280 147 Y C 2.586 178.470 175.900 -0.026 0.000 1.178 147 Y CA 2.083 60.163 58.100 -0.034 0.000 1.146 147 Y CB -0.387 38.050 38.460 -0.037 0.000 0.968 147 Y HN 0.046 nan 8.280 nan 0.000 0.504 148 S N 0.054 115.800 115.700 0.076 0.000 2.370 148 S HA -0.209 4.262 4.470 0.002 0.000 0.226 148 S C 1.718 176.280 174.600 -0.064 0.000 1.033 148 S CA 1.652 59.849 58.200 -0.005 0.000 1.011 148 S CB -0.348 62.872 63.200 0.033 0.000 0.852 148 S HN 0.456 nan 8.310 nan 0.000 0.457 149 R N 0.568 121.040 120.500 -0.046 0.000 2.328 149 R HA 0.227 4.568 4.340 0.002 0.000 0.200 149 R C 0.201 176.459 176.300 -0.069 0.000 0.983 149 R CA -0.067 56.004 56.100 -0.048 0.000 1.062 149 R CB -0.430 29.853 30.300 -0.028 0.000 0.956 149 R HN 0.333 nan 8.270 nan 0.000 0.479 150 L N 0.398 121.550 121.223 -0.118 0.000 2.468 150 L HA 0.032 4.373 4.340 0.002 0.000 0.253 150 L C 0.754 177.562 176.870 -0.103 0.000 1.237 150 L CA 0.201 54.966 54.840 -0.125 0.000 0.823 150 L CB 0.549 42.480 42.059 -0.214 0.000 1.124 150 L HN 0.131 nan 8.230 nan 0.000 0.504 151 S N -0.538 115.113 115.700 -0.082 0.000 2.599 151 S HA 0.727 5.198 4.470 0.002 0.000 0.287 151 S C -0.897 173.670 174.600 -0.055 0.000 1.105 151 S CA -0.956 57.207 58.200 -0.061 0.000 0.899 151 S CB 2.287 65.462 63.200 -0.041 0.000 1.100 151 S HN 0.655 nan 8.310 nan 0.000 0.482 159 V N 3.489 123.446 119.914 0.073 0.000 2.720 159 V HA -0.139 3.982 4.120 0.002 0.000 0.256 159 V C 2.120 178.248 176.094 0.057 0.000 1.082 159 V CA 2.639 64.973 62.300 0.057 0.000 1.101 159 V CB -0.195 31.645 31.823 0.029 0.000 0.693 159 V HN 0.693 nan 8.190 nan 0.000 0.479 160 K N -1.472 118.968 120.400 0.068 0.000 2.288 160 K HA -0.181 4.140 4.320 0.002 0.000 0.201 160 K C 1.984 178.656 176.600 0.120 0.000 1.048 160 K CA 1.525 57.849 56.287 0.063 0.000 0.956 160 K CB -0.221 32.307 32.500 0.047 0.000 0.746 160 K HN 0.645 nan 8.250 nan 0.000 0.461 161 Y N 1.585 121.907 120.300 0.038 0.000 2.190 161 Y HA -0.019 4.532 4.550 0.001 0.000 0.290 161 Y C 1.912 177.848 175.900 0.059 0.000 1.115 161 Y CA 1.227 59.354 58.100 0.045 0.000 1.107 161 Y CB -0.105 38.370 38.460 0.025 0.000 1.033 161 Y HN 0.018 nan 8.280 nan 0.000 0.502 162 E N 0.150 120.279 120.200 -0.118 0.000 2.086 162 E HA -0.213 4.138 4.350 0.002 0.000 0.200 162 E C 2.370 178.885 176.600 -0.142 0.000 1.012 162 E CA 1.853 58.145 56.400 -0.181 0.000 0.812 162 E CB -0.867 28.838 29.700 0.008 0.000 0.743 162 E HN 0.434 nan 8.360 nan 0.000 0.453 163 V N 1.286 121.176 119.914 -0.039 0.000 2.515 163 V HA -0.187 3.934 4.120 0.002 0.000 0.250 163 V C 2.281 178.422 176.094 0.079 0.000 1.058 163 V CA 1.995 64.310 62.300 0.025 0.000 1.064 163 V CB -0.612 31.245 31.823 0.057 0.000 0.675 163 V HN 0.285 nan 8.190 nan 0.000 0.461 164 T N -0.829 113.761 114.554 0.060 0.000 2.937 164 T HA -0.104 4.247 4.350 0.002 0.000 0.260 164 T C 1.880 176.553 174.700 -0.044 0.000 1.051 164 T CA 1.223 63.387 62.100 0.106 0.000 1.141 164 T CB -0.054 68.917 68.868 0.170 0.000 0.879 164 T HN 0.483 nan 8.240 nan 0.000 0.459 165 E N 1.977 122.048 120.200 -0.214 0.000 2.070 165 E HA -0.191 4.160 4.350 0.002 0.000 0.197 165 E C 1.708 178.299 176.600 -0.014 0.000 1.004 165 E CA 1.528 57.804 56.400 -0.205 0.000 0.805 165 E CB -0.402 28.985 29.700 -0.522 0.000 0.744 165 E HN 0.286 nan 8.360 nan 0.000 0.451 166 D N -0.530 119.842 120.400 -0.047 0.000 2.149 166 D HA -0.131 4.510 4.640 0.002 0.000 0.198 166 D C 2.006 178.302 176.300 -0.006 0.000 0.990 166 D CA 1.297 55.287 54.000 -0.016 0.000 0.839 166 D CB -0.208 40.581 40.800 -0.019 0.000 0.948 166 D HN 0.150 nan 8.370 nan 0.000 0.460 167 V N 0.699 120.602 119.914 -0.019 0.000 2.343 167 V HA -0.269 3.852 4.120 0.002 0.000 0.247 167 V C 2.195 178.282 176.094 -0.010 0.000 1.051 167 V CA 1.411 63.691 62.300 -0.033 0.000 1.036 167 V CB -0.680 31.020 31.823 -0.205 0.000 0.654 167 V HN 0.192 nan 8.190 nan 0.000 0.451 168 Y N 1.709 121.961 120.300 -0.080 0.000 2.097 168 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 168 Y C 2.618 178.493 175.900 -0.042 0.000 1.152 168 Y CA 2.430 60.491 58.100 -0.065 0.000 1.136 168 Y CB -0.807 37.616 38.460 -0.062 0.000 0.975 168 Y HN 0.234 nan 8.280 nan 0.000 0.498 169 T N -0.242 114.150 114.554 -0.270 0.000 2.737 169 T HA -0.191 4.160 4.350 0.002 0.000 0.265 169 T C 2.213 176.782 174.700 -0.217 0.000 1.038 169 T CA 1.978 63.901 62.100 -0.294 0.000 1.144 169 T CB -0.782 68.057 68.868 -0.049 0.000 0.866 169 T HN 0.581 nan 8.240 nan 0.000 0.434 170 S N 1.921 117.560 115.700 -0.101 0.000 2.368 170 S HA -0.166 4.305 4.470 0.002 0.000 0.225 170 S C 2.138 176.683 174.600 -0.091 0.000 1.030 170 S CA 1.254 59.431 58.200 -0.038 0.000 0.999 170 S CB -0.391 62.842 63.200 0.054 0.000 0.844 170 S HN 0.447 nan 8.310 nan 0.000 0.459 171 R N 1.511 121.924 120.500 -0.144 0.000 2.073 171 R HA -0.069 4.272 4.340 0.002 0.000 0.234 171 R C 2.582 178.710 176.300 -0.286 0.000 1.134 171 R CA 1.774 57.654 56.100 -0.366 0.000 0.952 171 R CB -0.386 29.715 30.300 -0.332 0.000 0.850 171 R HN 0.588 nan 8.270 nan 0.000 0.433 172 K N 0.368 120.574 120.400 -0.324 0.000 2.103 172 K HA -0.221 4.100 4.320 0.002 0.000 0.207 172 K C 2.034 178.541 176.600 -0.155 0.000 1.048 172 K CA 1.805 57.930 56.287 -0.269 0.000 0.930 172 K CB -0.032 32.172 32.500 -0.494 0.000 0.716 172 K HN -0.068 nan 8.250 nan 0.000 0.444 173 K N 1.246 121.552 120.400 -0.156 0.000 2.057 173 K HA -0.146 4.175 4.320 0.002 0.000 0.206 173 K C 2.056 178.626 176.600 -0.049 0.000 1.050 173 K CA 1.570 57.805 56.287 -0.086 0.000 0.935 173 K CB -0.161 32.297 32.500 -0.071 0.000 0.715 173 K HN 0.268 nan 8.250 nan 0.000 0.439 174 Q N -0.939 118.826 119.800 -0.059 0.000 2.224 174 Q HA -0.195 4.146 4.340 0.002 0.000 0.203 174 Q C 1.604 177.633 176.000 0.047 0.000 0.970 174 Q CA 1.385 57.192 55.803 0.006 0.000 0.865 174 Q CB -0.105 28.595 28.738 -0.063 0.000 0.922 174 Q HN 0.512 nan 8.270 nan 0.000 0.445 175 H N 0.370 119.350 119.070 -0.150 0.000 2.333 175 H HA -0.009 4.547 4.556 0.001 0.000 0.302 175 H C 1.851 177.055 175.328 -0.207 0.000 1.075 175 H CA 1.985 57.924 56.048 -0.182 0.000 1.348 175 H CB 0.112 29.758 29.762 -0.194 0.000 1.393 175 H HN 0.246 nan 8.280 nan 0.000 0.509 176 Q N -0.084 119.568 119.800 -0.246 0.000 2.050 176 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 176 Q C 0.712 176.480 176.000 -0.385 0.000 0.980 176 Q CA 1.499 57.061 55.803 -0.403 0.000 0.840 176 Q CB -0.125 28.480 28.738 -0.222 0.000 0.898 176 Q HN 0.413 nan 8.270 nan 0.000 0.424 181 Y N 1.689 122.042 120.300 0.089 0.000 2.128 181 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 181 Y C 1.848 177.803 175.900 0.091 0.000 1.154 181 Y CA 1.767 59.900 58.100 0.056 0.000 1.149 181 Y CB -0.630 37.806 38.460 -0.041 0.000 0.976 181 Y HN 0.144 nan 8.280 nan 0.000 0.505 182 F N -0.610 119.185 119.950 -0.258 0.000 2.126 182 F HA -0.249 4.279 4.527 0.002 0.000 0.299 182 F C 3.029 178.703 175.800 -0.209 0.000 1.096 182 F CA 1.550 59.337 58.000 -0.355 0.000 1.255 182 F CB -1.414 37.410 39.000 -0.294 0.000 0.997 182 F HN 0.312 nan 8.300 nan 0.000 0.479 183 C N -0.033 119.332 119.300 0.109 0.000 2.413 183 C HA -0.120 4.341 4.460 0.002 0.000 0.276 183 C C 3.069 178.097 174.990 0.063 0.000 1.236 183 C CA 1.399 60.468 59.018 0.084 0.000 1.735 183 C CB -1.532 26.277 27.740 0.116 0.000 2.031 183 C HN 0.459 nan 8.230 nan 0.000 0.474 184 A N 0.196 123.059 122.820 0.071 0.000 1.902 184 A HA -0.031 4.291 4.320 0.002 0.000 0.217 184 A C 2.210 179.817 177.584 0.037 0.000 1.181 184 A CA 1.757 53.836 52.037 0.070 0.000 0.623 184 A CB -0.753 18.314 19.000 0.111 0.000 0.818 184 A HN 0.682 nan 8.150 nan 0.000 0.443 185 L N -0.441 120.748 121.223 -0.057 0.000 2.131 185 L HA -0.226 4.115 4.340 0.002 0.000 0.210 185 L C 2.333 179.229 176.870 0.044 0.000 1.092 185 L CA 1.550 56.350 54.840 -0.068 0.000 0.759 185 L CB -0.552 41.322 42.059 -0.308 0.000 0.903 185 L HN 0.528 nan 8.230 nan 0.000 0.435 186 N N -1.181 117.525 118.700 0.010 0.000 2.109 186 N HA -0.140 4.601 4.740 0.002 0.000 0.188 186 N C 1.633 177.240 175.510 0.161 0.000 1.034 186 N CA 1.576 54.676 53.050 0.083 0.000 0.846 186 N CB -0.066 38.455 38.487 0.057 0.000 1.010 186 N HN 0.184 nan 8.380 nan 0.000 0.425 187 T N 1.860 116.525 114.554 0.185 0.000 2.737 187 T HA -0.167 4.184 4.350 0.002 0.000 0.269 187 T C 1.875 176.720 174.700 0.241 0.000 1.040 187 T CA 0.818 63.072 62.100 0.256 0.000 1.142 187 T CB -0.373 68.585 68.868 0.149 0.000 0.861 187 T HN 0.117 nan 8.240 nan 0.000 0.456 188 L N 1.134 122.456 121.223 0.164 0.000 2.127 188 L HA -0.137 4.204 4.340 0.002 0.000 0.211 188 L C 2.444 179.403 176.870 0.149 0.000 1.089 188 L CA 1.617 56.558 54.840 0.168 0.000 0.757 188 L CB -0.565 41.566 42.059 0.119 0.000 0.899 188 L HN 0.137 nan 8.230 nan 0.000 0.434 189 Q N -1.185 118.662 119.800 0.079 0.000 2.084 189 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 189 Q C 2.230 178.189 176.000 -0.068 0.000 0.978 189 Q CA 2.128 57.901 55.803 -0.049 0.000 0.844 189 Q CB -0.668 27.978 28.738 -0.154 0.000 0.898 189 Q HN 0.617 nan 8.270 nan 0.000 0.426 190 Y N 0.969 121.295 120.300 0.043 0.000 2.220 190 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 190 Y C 2.419 178.336 175.900 0.029 0.000 1.129 190 Y CA 0.937 59.054 58.100 0.029 0.000 1.161 190 Y CB -0.006 38.474 38.460 0.032 0.000 0.997 190 Y HN 0.044 nan 8.280 nan 0.000 0.522 191 K N 0.837 121.381 120.400 0.239 0.000 2.063 191 K HA -0.213 4.108 4.320 0.002 0.000 0.208 191 K C 2.032 178.645 176.600 0.022 0.000 1.048 191 K CA 1.941 58.339 56.287 0.186 0.000 0.928 191 K CB -0.230 32.471 32.500 0.335 0.000 0.713 191 K HN 0.419 nan 8.250 nan 0.000 0.442 192 K N 1.316 121.741 120.400 0.042 0.000 2.063 192 K HA -0.172 4.149 4.320 0.002 0.000 0.208 192 K C 1.869 178.371 176.600 -0.162 0.000 1.048 192 K CA 1.410 57.612 56.287 -0.141 0.000 0.928 192 K CB -0.206 32.302 32.500 0.012 0.000 0.713 192 K HN 0.009 nan 8.250 nan 0.000 0.442 193 K N 0.796 121.158 120.400 -0.063 0.000 2.063 193 K HA -0.094 4.227 4.320 0.002 0.000 0.208 193 K C 2.227 178.792 176.600 -0.058 0.000 1.048 193 K CA 1.843 58.102 56.287 -0.047 0.000 0.928 193 K CB -0.245 32.252 32.500 -0.005 0.000 0.713 193 K HN 0.243 nan 8.250 nan 0.000 0.442 194 I N 0.549 121.089 120.570 -0.051 0.000 2.233 194 I HA -0.160 4.011 4.170 0.002 0.000 0.243 194 I C 2.274 178.319 176.117 -0.120 0.000 1.093 194 I CA 0.791 62.063 61.300 -0.047 0.000 1.380 194 I CB -0.382 37.620 38.000 0.004 0.000 1.067 194 I HN 0.068 nan 8.210 nan 0.000 0.413 195 A N 0.290 122.946 122.820 -0.273 0.000 2.248 195 A HA -0.101 4.220 4.320 0.002 0.000 0.210 195 A C 2.006 179.374 177.584 -0.361 0.000 1.174 195 A CA 1.163 52.938 52.037 -0.436 0.000 0.750 195 A CB -0.327 17.950 19.000 -1.205 0.000 0.780 195 A HN 0.422 nan 8.150 nan 0.000 0.478 196 L N -1.947 119.131 121.223 -0.241 0.000 2.526 196 L HA 0.342 4.683 4.340 0.002 0.000 0.210 196 L C 1.901 178.736 176.870 -0.059 0.000 1.048 196 L CA 1.122 55.882 54.840 -0.133 0.000 0.852 196 L CB -0.413 41.592 42.059 -0.090 0.000 1.128 196 L HN 0.279 nan 8.230 nan 0.000 0.482 197 L N -0.415 120.780 121.223 -0.046 0.000 2.068 197 L HA -0.074 4.267 4.340 0.002 0.000 0.204 197 L C 2.419 179.292 176.870 0.006 0.000 1.076 197 L CA 1.261 56.095 54.840 -0.009 0.000 0.753 197 L CB -0.391 41.667 42.059 -0.002 0.000 0.910 197 L HN 0.370 nan 8.230 nan 0.000 0.439 198 E N 0.536 120.734 120.200 -0.002 0.000 2.033 198 E HA -0.247 4.104 4.350 0.002 0.000 0.199 198 E C -0.486 176.137 176.600 0.039 0.000 1.011 198 E CA 1.923 58.335 56.400 0.021 0.000 0.815 198 E CB -0.688 29.025 29.700 0.021 0.000 0.755 198 E HN 0.281 nan 8.360 nan 0.000 0.451 199 P HA -0.180 nan 4.420 nan 0.000 0.214 199 P C 1.419 178.769 177.300 0.084 0.000 1.163 199 P CA 1.305 64.435 63.100 0.050 0.000 0.889 199 P CB -0.096 31.613 31.700 0.015 0.000 0.790 200 L N -1.740 119.518 121.223 0.058 0.000 2.042 200 L HA -0.188 4.153 4.340 0.002 0.000 0.210 200 L C 2.416 179.373 176.870 0.144 0.000 1.076 200 L CA 1.069 55.965 54.840 0.093 0.000 0.749 200 L CB -0.995 41.093 42.059 0.049 0.000 0.893 200 L HN 0.018 nan 8.230 nan 0.000 0.432 201 L N 0.174 121.454 121.223 0.095 0.000 2.056 201 L HA -0.060 4.281 4.340 0.002 0.000 0.207 201 L C 2.366 179.292 176.870 0.095 0.000 1.078 201 L CA 2.089 56.980 54.840 0.085 0.000 0.749 201 L CB -1.021 41.072 42.059 0.056 0.000 0.901 201 L HN 0.120 nan 8.230 nan 0.000 0.433 202 G N -1.570 107.291 108.800 0.102 0.000 2.421 202 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 202 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 202 G C 0.768 175.737 174.900 0.116 0.000 1.171 202 G CA 0.834 45.992 45.100 0.097 0.000 0.775 202 G HN 0.453 nan 8.290 nan 0.000 0.543 206 A N 1.253 124.056 122.820 -0.028 0.000 1.883 206 A HA -0.255 4.066 4.320 0.002 0.000 0.217 206 A C 2.056 179.628 177.584 -0.020 0.000 1.186 206 A CA 2.250 54.268 52.037 -0.032 0.000 0.624 206 A CB -0.395 18.567 19.000 -0.064 0.000 0.822 206 A HN 0.262 nan 8.150 nan 0.000 0.444 207 Q N -0.200 119.535 119.800 -0.108 0.000 2.050 207 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 207 Q C 1.817 177.976 176.000 0.264 0.000 0.980 207 Q CA 1.769 57.592 55.803 0.033 0.000 0.840 207 Q CB -0.442 28.215 28.738 -0.134 0.000 0.898 207 Q HN 0.723 nan 8.270 nan 0.000 0.424 208 I N -0.544 120.108 120.570 0.137 0.000 2.361 208 I HA -0.242 3.929 4.170 0.002 0.000 0.251 208 I C 2.271 178.469 176.117 0.134 0.000 1.133 208 I CA 1.263 62.647 61.300 0.139 0.000 1.413 208 I CB -0.286 37.751 38.000 0.062 0.000 1.073 208 I HN 0.156 nan 8.210 nan 0.000 0.424 209 S N 0.233 115.996 115.700 0.106 0.000 2.436 209 S HA -0.113 4.358 4.470 0.002 0.000 0.228 209 S C 1.931 176.577 174.600 0.076 0.000 1.014 209 S CA 0.467 58.710 58.200 0.071 0.000 0.950 209 S CB -0.281 62.950 63.200 0.051 0.000 0.784 209 S HN 0.457 nan 8.310 nan 0.000 0.504 210 F N 1.411 121.334 119.950 -0.044 0.000 2.084 210 F HA 0.091 4.619 4.527 0.002 0.000 0.296 210 F C 1.503 177.175 175.800 -0.214 0.000 1.111 210 F CA 1.398 59.301 58.000 -0.162 0.000 1.224 210 F CB -0.692 38.163 39.000 -0.241 0.000 0.991 210 F HN 0.255 nan 8.300 nan 0.000 0.471 211 F N 0.913 120.748 119.950 -0.192 0.000 2.234 211 F HA -0.039 4.489 4.527 0.002 0.000 0.299 211 F C 1.737 177.400 175.800 -0.228 0.000 1.087 211 F CA 1.044 58.870 58.000 -0.290 0.000 1.340 211 F CB -0.670 38.289 39.000 -0.068 0.000 1.031 211 F HN -0.212 nan 8.300 nan 0.000 0.500 215 S N 0.933 116.538 115.700 -0.158 0.000 2.402 215 S HA -0.019 4.452 4.470 0.002 0.000 0.229 215 S C 1.874 176.438 174.600 -0.059 0.000 1.021 215 S CA 1.542 59.700 58.200 -0.071 0.000 0.974 215 S CB -0.124 63.062 63.200 -0.023 0.000 0.800 215 S HN 0.535 nan 8.310 nan 0.000 0.484 216 E N 1.266 121.424 120.200 -0.069 0.000 2.171 216 E HA -0.134 4.217 4.350 0.002 0.000 0.197 216 E C 1.174 177.745 176.600 -0.049 0.000 0.997 216 E CA 0.955 57.324 56.400 -0.052 0.000 0.810 216 E CB -0.086 29.582 29.700 -0.054 0.000 0.738 216 E HN 0.432 nan 8.360 nan 0.000 0.467 217 N N -0.128 118.535 118.700 -0.061 0.000 2.299 217 N HA 0.039 4.780 4.740 0.002 0.000 0.187 217 N C 0.003 175.490 175.510 -0.040 0.000 1.099 217 N CA 0.322 53.341 53.050 -0.051 0.000 0.867 217 N CB 0.603 39.056 38.487 -0.057 0.000 0.974 217 N HN 0.105 nan 8.380 nan 0.000 0.477 218 L N 2.787 123.988 121.223 -0.037 0.000 2.353 218 L HA 0.257 4.598 4.340 0.002 0.000 0.269 218 L C -0.273 176.591 176.870 -0.009 0.000 1.085 218 L CA -0.685 54.146 54.840 -0.016 0.000 0.938 218 L CB -0.164 41.887 42.059 -0.013 0.000 1.312 218 L HN 0.048 nan 8.230 nan 0.000 0.429 219 N N -0.058 118.637 118.700 -0.009 0.000 2.563 219 N HA 0.210 4.951 4.740 0.002 0.000 0.288 219 N C 0.645 176.158 175.510 0.005 0.000 1.246 219 N CA -0.991 52.056 53.050 -0.006 0.000 0.946 219 N CB 0.542 39.020 38.487 -0.014 0.000 1.213 219 N HN 0.369 nan 8.380 nan 0.000 0.578 220 E N -1.547 118.656 120.200 0.005 0.000 2.152 220 E HA -0.251 4.100 4.350 0.002 0.000 0.192 220 E C 1.220 177.830 176.600 0.017 0.000 0.983 220 E CA 0.716 57.123 56.400 0.012 0.000 0.818 220 E CB -0.206 29.499 29.700 0.008 0.000 0.758 220 E HN 0.622 nan 8.360 nan 0.000 0.467 221 Q N 1.118 120.922 119.800 0.008 0.000 2.297 221 Q HA -0.142 4.199 4.340 0.002 0.000 0.208 221 Q C 1.898 177.916 176.000 0.029 0.000 0.981 221 Q CA 0.963 56.772 55.803 0.010 0.000 0.876 221 Q CB -0.071 28.660 28.738 -0.011 0.000 0.921 221 Q HN 0.450 nan 8.270 nan 0.000 0.446 222 L N -0.273 120.967 121.223 0.027 0.000 2.102 222 L HA 0.061 4.402 4.340 0.002 0.000 0.202 222 L C 1.707 178.649 176.870 0.120 0.000 1.076 222 L CA 1.626 56.504 54.840 0.063 0.000 0.761 222 L CB -0.475 41.601 42.059 0.028 0.000 0.921 222 L HN 0.164 nan 8.230 nan 0.000 0.444 223 E N -0.032 120.210 120.200 0.069 0.000 2.171 223 E HA -0.229 4.122 4.350 0.002 0.000 0.197 223 E C 1.825 178.452 176.600 0.045 0.000 0.997 223 E CA 1.364 57.798 56.400 0.055 0.000 0.810 223 E CB -0.124 29.597 29.700 0.034 0.000 0.738 223 E HN 0.617 nan 8.360 nan 0.000 0.467 224 E N 0.761 120.992 120.200 0.052 0.000 2.006 224 E HA -0.178 4.173 4.350 0.002 0.000 0.192 224 E C 1.962 178.583 176.600 0.035 0.000 0.993 224 E CA 0.658 57.079 56.400 0.035 0.000 0.808 224 E CB -0.792 28.932 29.700 0.040 0.000 0.764 224 E HN 0.250 nan 8.360 nan 0.000 0.449 225 F N 2.155 122.062 119.950 -0.072 0.000 2.111 225 F HA -0.268 4.260 4.527 0.002 0.000 0.300 225 F C 2.119 177.846 175.800 -0.123 0.000 1.088 225 F CA 1.491 59.424 58.000 -0.112 0.000 1.243 225 F CB -0.314 38.592 39.000 -0.155 0.000 0.996 225 F HN -0.077 nan 8.300 nan 0.000 0.483 226 L N -0.270 120.856 121.223 -0.161 0.000 2.027 226 L HA -0.137 4.204 4.340 0.002 0.000 0.206 226 L C 2.898 179.655 176.870 -0.189 0.000 1.074 226 L CA 1.120 55.825 54.840 -0.225 0.000 0.745 226 L CB -1.446 40.619 42.059 0.010 0.000 0.898 226 L HN 0.259 nan 8.230 nan 0.000 0.433 227 A N 0.423 123.182 122.820 -0.102 0.000 1.883 227 A HA -0.252 4.069 4.320 0.002 0.000 0.217 227 A C 1.996 179.511 177.584 -0.115 0.000 1.186 227 A CA 2.184 54.175 52.037 -0.078 0.000 0.624 227 A CB -0.735 18.241 19.000 -0.041 0.000 0.822 227 A HN 0.411 nan 8.150 nan 0.000 0.444 228 N N 0.220 118.832 118.700 -0.147 0.000 2.005 228 N HA -0.197 4.544 4.740 0.002 0.000 0.199 228 N C 1.558 176.958 175.510 -0.184 0.000 1.054 228 N CA 2.157 55.115 53.050 -0.153 0.000 0.864 228 N CB -0.557 37.832 38.487 -0.164 0.000 1.063 228 N HN 0.537 nan 8.380 nan 0.000 0.428 229 I N 0.030 120.412 120.570 -0.312 0.000 2.145 229 I HA -0.279 3.892 4.170 0.002 0.000 0.244 229 I C 2.289 178.320 176.117 -0.144 0.000 1.075 229 I CA 1.591 62.733 61.300 -0.264 0.000 1.332 229 I CB -0.992 36.768 38.000 -0.400 0.000 1.033 229 I HN 0.275 nan 8.210 nan 0.000 0.410 230 G N -0.008 108.715 108.800 -0.129 0.000 2.549 230 G HA2 -0.238 3.723 3.960 0.002 0.000 0.222 230 G HA3 -0.238 3.723 3.960 0.002 0.000 0.222 230 G C 1.519 176.386 174.900 -0.056 0.000 1.100 230 G CA 1.660 46.718 45.100 -0.069 0.000 0.739 230 G HN 0.419 nan 8.290 nan 0.000 0.577 231 T N -0.212 114.303 114.554 -0.065 0.000 3.039 231 T HA 0.069 4.420 4.350 0.002 0.000 0.250 231 T C 2.723 177.395 174.700 -0.045 0.000 1.052 231 T CA 0.797 62.868 62.100 -0.048 0.000 1.125 231 T CB 0.078 68.918 68.868 -0.046 0.000 0.908 231 T HN 0.217 nan 8.240 nan 0.000 0.473 232 S N 1.497 117.162 115.700 -0.059 0.000 2.383 232 S HA -0.055 4.416 4.470 0.002 0.000 0.227 232 S C 2.283 176.859 174.600 -0.039 0.000 1.026 232 S CA 0.713 58.883 58.200 -0.050 0.000 0.981 232 S CB -0.410 62.752 63.200 -0.063 0.000 0.818 232 S HN 0.251 nan 8.310 nan 0.000 0.472 233 V N 1.652 121.541 119.914 -0.042 0.000 2.358 233 V HA -0.136 3.985 4.120 0.002 0.000 0.246 233 V C 2.554 178.634 176.094 -0.024 0.000 1.047 233 V CA 1.711 63.993 62.300 -0.030 0.000 1.035 233 V CB -0.649 31.157 31.823 -0.028 0.000 0.658 233 V HN 0.359 nan 8.190 nan 0.000 0.452 234 Q N 0.619 120.404 119.800 -0.025 0.000 2.167 234 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 234 Q C 1.963 177.952 176.000 -0.018 0.000 0.970 234 Q CA 1.592 57.384 55.803 -0.019 0.000 0.855 234 Q CB -0.430 28.296 28.738 -0.020 0.000 0.911 234 Q HN 0.608 nan 8.270 nan 0.000 0.438 235 N N -0.785 117.902 118.700 -0.021 0.000 2.106 235 N HA -0.108 4.633 4.740 0.002 0.000 0.188 235 N C 1.645 177.146 175.510 -0.015 0.000 1.029 235 N CA 1.596 54.635 53.050 -0.018 0.000 0.848 235 N CB -0.237 38.237 38.487 -0.021 0.000 1.007 235 N HN 0.158 nan 8.380 nan 0.000 0.423 236 V N 1.372 121.277 119.914 -0.016 0.000 2.490 236 V HA -0.152 3.969 4.120 0.002 0.000 0.250 236 V C 2.462 178.550 176.094 -0.010 0.000 1.061 236 V CA 1.330 63.623 62.300 -0.013 0.000 1.064 236 V CB -0.429 31.385 31.823 -0.015 0.000 0.670 236 V HN 0.279 nan 8.190 nan 0.000 0.461 237 R N -0.239 120.254 120.500 -0.011 0.000 2.115 237 R HA -0.093 4.248 4.340 0.002 0.000 0.226 237 R C 2.527 178.823 176.300 -0.007 0.000 1.100 237 R CA 1.107 57.202 56.100 -0.009 0.000 0.980 237 R CB -0.135 30.159 30.300 -0.010 0.000 0.875 237 R HN 0.407 nan 8.270 nan 0.000 0.445 238 R N 0.895 121.390 120.500 -0.008 0.000 2.061 238 R HA -0.078 4.263 4.340 0.002 0.000 0.230 238 R C 0.644 176.942 176.300 -0.005 0.000 1.140 238 R CA 1.054 57.150 56.100 -0.006 0.000 0.940 238 R CB -0.188 30.107 30.300 -0.007 0.000 0.839 238 R HN 0.231 nan 8.270 nan 0.000 0.429 242 S N 0.391 116.091 115.700 -0.000 0.000 2.371 242 S HA -0.140 4.331 4.470 0.002 0.000 0.224 242 S C 1.500 176.100 174.600 0.001 0.000 1.029 242 S CA 1.788 59.988 58.200 0.000 0.000 0.978 242 S CB -0.007 63.192 63.200 -0.001 0.000 0.833 242 S HN 0.161 nan 8.310 nan 0.000 0.466 243 D N 0.874 121.275 120.400 0.002 0.000 2.219 243 D HA 0.022 4.663 4.640 0.002 0.000 0.205 243 D C 1.727 178.029 176.300 0.004 0.000 0.970 243 D CA 0.775 54.777 54.000 0.003 0.000 0.851 243 D CB -0.280 40.522 40.800 0.003 0.000 0.943 243 D HN 0.512 nan 8.370 nan 0.000 0.488 244 I N 0.168 120.740 120.570 0.003 0.000 2.546 244 I HA -0.115 4.056 4.170 0.002 0.000 0.255 244 I C 2.329 178.449 176.117 0.004 0.000 1.163 244 I CA 0.605 61.908 61.300 0.004 0.000 1.457 244 I CB -0.131 37.871 38.000 0.003 0.000 1.092 244 I HN 0.066 nan 8.210 nan 0.000 0.434 245 E N 0.570 120.772 120.200 0.003 0.000 2.047 245 E HA -0.106 4.245 4.350 0.002 0.000 0.191 245 E C 0.846 177.448 176.600 0.004 0.000 0.987 245 E CA 1.022 57.424 56.400 0.003 0.000 0.799 245 E CB 0.196 29.898 29.700 0.002 0.000 0.752 245 E HN 0.353 nan 8.360 nan 0.000 0.449 249 Q N 0.966 120.771 119.800 0.009 0.000 2.089 249 Q HA 0.024 4.365 4.340 0.002 0.000 0.195 249 Q C 1.684 177.691 176.000 0.012 0.000 0.963 249 Q CA 2.545 58.354 55.803 0.010 0.000 0.834 249 Q CB -0.141 28.601 28.738 0.008 0.000 0.906 249 Q HN 0.218 nan 8.270 nan 0.000 0.452 250 T N 1.160 115.721 114.554 0.011 0.000 2.635 250 T HA -0.183 4.168 4.350 0.002 0.000 0.267 250 T C 1.746 176.457 174.700 0.017 0.000 1.040 250 T CA 1.868 63.975 62.100 0.013 0.000 1.156 250 T CB -0.419 68.456 68.868 0.012 0.000 0.863 250 T HN 0.290 nan 8.240 nan 0.000 0.430 251 I N 0.781 121.362 120.570 0.018 0.000 2.208 251 I HA -0.204 3.967 4.170 0.002 0.000 0.245 251 I C 2.626 178.760 176.117 0.028 0.000 1.097 251 I CA 1.462 62.776 61.300 0.024 0.000 1.363 251 I CB -0.380 37.632 38.000 0.020 0.000 1.051 251 I HN 0.372 nan 8.210 nan 0.000 0.413 252 E N 0.586 120.799 120.200 0.022 0.000 2.015 252 E HA -0.215 4.136 4.350 0.002 0.000 0.191 252 E C 1.811 178.425 176.600 0.023 0.000 0.991 252 E CA 1.405 57.818 56.400 0.023 0.000 0.802 252 E CB -0.172 29.538 29.700 0.017 0.000 0.759 252 E HN 0.453 nan 8.360 nan 0.000 0.447 253 D N 0.924 121.335 120.400 0.019 0.000 2.137 253 D HA -0.198 4.444 4.640 0.002 0.000 0.189 253 D C 2.004 178.315 176.300 0.018 0.000 0.998 253 D CA 1.188 55.198 54.000 0.016 0.000 0.839 253 D CB -0.390 40.418 40.800 0.013 0.000 0.962 253 D HN 0.041 nan 8.370 nan 0.000 0.446 254 L N 0.878 122.113 121.223 0.021 0.000 2.191 254 L HA -0.113 4.228 4.340 0.002 0.000 0.212 254 L C 2.266 179.158 176.870 0.037 0.000 1.103 254 L CA 1.220 56.074 54.840 0.023 0.000 0.769 254 L CB -0.519 41.557 42.059 0.029 0.000 0.908 254 L HN 0.070 nan 8.230 nan 0.000 0.438 255 E N -0.913 119.320 120.200 0.054 0.000 2.107 255 E HA -0.143 4.208 4.350 0.002 0.000 0.191 255 E C 2.119 178.762 176.600 0.072 0.000 0.982 255 E CA 0.886 57.340 56.400 0.091 0.000 0.809 255 E CB 0.206 29.951 29.700 0.075 0.000 0.756 255 E HN 0.286 nan 8.360 nan 0.000 0.459 256 V N 0.327 120.263 119.914 0.037 0.000 2.725 256 V HA -0.040 4.081 4.120 0.002 0.000 0.247 256 V C 2.090 178.182 176.094 -0.003 0.000 1.058 256 V CA 1.300 63.614 62.300 0.024 0.000 1.080 256 V CB 0.140 31.977 31.823 0.023 0.000 0.713 256 V HN 0.329 nan 8.190 nan 0.000 0.465 257 A N -0.276 122.537 122.820 -0.012 0.000 1.968 257 A HA -0.111 4.210 4.320 0.002 0.000 0.217 257 A C 2.422 179.945 177.584 -0.101 0.000 1.169 257 A CA 1.897 53.920 52.037 -0.024 0.000 0.638 257 A CB -0.377 18.619 19.000 -0.006 0.000 0.812 257 A HN 0.493 nan 8.150 nan 0.000 0.446 258 S N -0.156 115.442 115.700 -0.170 0.000 2.414 258 S HA -0.125 4.346 4.470 0.002 0.000 0.227 258 S C 1.755 175.870 174.600 -0.808 0.000 1.022 258 S CA 0.746 58.693 58.200 -0.421 0.000 0.958 258 S CB -0.370 62.616 63.200 -0.357 0.000 0.797 258 S HN 0.710 nan 8.310 nan 0.000 0.493 259 D N 1.967 122.046 120.400 -0.535 0.000 2.200 259 D HA -0.167 4.474 4.640 0.002 0.000 0.192 259 D C -1.009 175.100 176.300 -0.319 0.000 1.008 259 D CA 1.494 55.285 54.000 -0.349 0.000 0.872 259 D CB -0.751 40.060 40.800 0.018 0.000 0.923 259 D HN 0.319 nan 8.370 nan 0.000 0.447 260 P HA 0.016 nan 4.420 nan 0.000 0.249 260 P C 1.111 178.161 177.300 -0.416 0.000 1.241 260 P CA 0.446 63.415 63.100 -0.218 0.000 0.781 260 P CB -0.099 31.557 31.700 -0.073 0.000 1.088 261 L N -3.088 117.831 121.223 -0.507 0.000 2.920 261 L HA 0.222 4.563 4.340 0.002 0.000 0.257 261 L C 1.932 178.624 176.870 -0.298 0.000 1.150 261 L CA -0.131 54.424 54.840 -0.475 0.000 0.959 261 L CB -0.243 41.533 42.059 -0.472 0.000 1.321 261 L HN -0.150 nan 8.230 nan 0.000 0.555 262 Y N -0.167 120.073 120.300 -0.100 0.000 2.421 262 Y HA -0.059 4.492 4.550 0.002 0.000 0.292 262 Y C 1.305 177.170 175.900 -0.059 0.000 1.136 262 Y CA 0.074 58.134 58.100 -0.065 0.000 1.255 262 Y CB 0.387 38.819 38.460 -0.046 0.000 0.991 262 Y HN -0.034 nan 8.280 nan 0.000 0.552 263 V N 1.699 121.640 119.914 0.044 0.000 2.498 263 V HA 0.104 4.225 4.120 0.002 0.000 0.279 263 V C -1.487 174.594 176.094 -0.022 0.000 1.048 263 V CA -2.254 60.056 62.300 0.018 0.000 0.967 263 V CB 1.400 33.226 31.823 0.005 0.000 0.988 263 V HN -0.006 nan 8.190 nan 0.000 0.473 264 P HA -0.178 nan 4.420 nan 0.000 0.207 264 P C 0.098 177.361 177.300 -0.060 0.000 1.115 264 P CA 1.370 64.460 63.100 -0.017 0.000 0.956 264 P CB 0.054 31.762 31.700 0.014 0.000 0.774 265 D N 0.387 120.755 120.400 -0.054 0.000 2.422 265 D HA 0.129 4.770 4.640 0.002 0.000 0.227 265 D C -1.825 174.449 176.300 -0.045 0.000 1.190 265 D CA -1.001 52.960 54.000 -0.065 0.000 0.905 265 D CB 0.283 41.052 40.800 -0.053 0.000 1.034 265 D HN 0.205 nan 8.370 nan 0.000 0.507 266 P HA 0.029 nan 4.420 nan 0.000 0.275 266 P C 0.013 177.351 177.300 0.063 0.000 1.266 266 P CA -0.542 62.511 63.100 -0.077 0.000 0.793 266 P CB 1.016 32.552 31.700 -0.274 0.000 1.074 267 D N 0.844 121.341 120.400 0.162 0.000 2.479 267 D HA -0.021 4.620 4.640 0.002 0.000 0.257 267 D C -1.443 174.968 176.300 0.184 0.000 1.230 267 D CA -1.304 52.803 54.000 0.178 0.000 0.912 267 D CB 0.247 41.168 40.800 0.203 0.000 1.130 267 D HN 0.064 nan 8.370 nan 0.000 0.515 268 P HA -0.143 nan 4.420 nan 0.000 0.218 268 P C 1.268 178.588 177.300 0.033 0.000 1.146 268 P CA 1.578 64.715 63.100 0.062 0.000 0.813 268 P CB 0.056 31.778 31.700 0.036 0.000 0.778 269 T N -5.114 109.450 114.554 0.017 0.000 3.043 269 T HA -0.015 4.336 4.350 0.002 0.000 0.263 269 T C 1.208 175.847 174.700 -0.103 0.000 1.094 269 T CA 0.884 62.966 62.100 -0.031 0.000 1.127 269 T CB -0.487 68.367 68.868 -0.025 0.000 0.905 269 T HN -0.052 nan 8.240 nan 0.000 0.490 270 D N -0.022 120.282 120.400 -0.160 0.000 2.423 270 D HA 0.217 4.858 4.640 0.002 0.000 0.212 270 D C -0.485 175.281 176.300 -0.891 0.000 1.060 270 D CA 0.222 53.919 54.000 -0.505 0.000 0.872 270 D CB 0.242 40.677 40.800 -0.609 0.000 1.012 270 D HN 0.495 nan 8.370 nan 0.000 0.503 271 F N 1.059 120.988 119.950 -0.035 0.000 2.622 271 F HA 0.345 4.873 4.527 0.002 0.000 0.338 271 F C -2.402 173.372 175.800 -0.043 0.000 1.334 271 F CA -2.112 55.863 58.000 -0.041 0.000 1.179 271 F CB 1.244 40.216 39.000 -0.047 0.000 1.471 271 F HN -0.367 nan 8.300 nan 0.000 0.576 272 P HA -0.016 nan 4.420 nan 0.000 0.266 272 P C 0.014 177.318 177.300 0.008 0.000 1.195 272 P CA -0.045 63.057 63.100 0.004 0.000 0.768 272 P CB 0.815 32.498 31.700 -0.029 0.000 0.838 273 V N 4.210 124.121 119.914 -0.005 0.000 2.416 273 V HA -0.095 4.026 4.120 0.002 0.000 0.267 273 V C 1.045 177.119 176.094 -0.033 0.000 1.007 273 V CA 0.400 62.686 62.300 -0.024 0.000 1.102 273 V CB -1.307 30.498 31.823 -0.029 0.000 1.035 273 V HN 0.573 nan 8.190 nan 0.000 0.473 274 N N 4.852 123.527 118.700 -0.041 0.000 2.416 274 N HA 0.135 4.876 4.740 0.002 0.000 0.265 274 N C 0.897 176.373 175.510 -0.056 0.000 1.195 274 N CA -0.446 52.577 53.050 -0.045 0.000 0.943 274 N CB 0.266 38.725 38.487 -0.048 0.000 1.115 274 N HN 0.500 nan 8.380 nan 0.000 0.481 275 R N 2.216 122.690 120.500 -0.044 0.000 2.388 275 R HA 0.167 4.509 4.340 0.002 0.000 0.247 275 R C -0.084 176.194 176.300 -0.036 0.000 0.931 275 R CA -0.027 56.048 56.100 -0.043 0.000 1.082 275 R CB 0.245 30.525 30.300 -0.033 0.000 1.135 275 R HN 0.541 nan 8.270 nan 0.000 0.525 276 N N 0.403 119.081 118.700 -0.037 0.000 2.291 276 N HA 0.077 4.818 4.740 0.002 0.000 0.244 276 N C -0.782 174.709 175.510 -0.032 0.000 1.216 276 N CA -0.138 52.894 53.050 -0.029 0.000 0.879 276 N CB 0.813 39.286 38.487 -0.023 0.000 1.167 276 N HN -0.006 nan 8.380 nan 0.000 0.515 277 L N 1.297 122.492 121.223 -0.047 0.000 2.426 277 L HA 0.131 4.472 4.340 0.002 0.000 0.271 277 L C 1.596 178.445 176.870 -0.036 0.000 1.169 277 L CA 0.760 55.568 54.840 -0.054 0.000 0.836 277 L CB 0.632 42.633 42.059 -0.096 0.000 1.112 277 L HN 0.136 nan 8.230 nan 0.000 0.465 278 T N 0.190 114.730 114.554 -0.023 0.000 3.228 278 T HA 0.365 4.716 4.350 0.002 0.000 0.278 278 T C 0.319 175.024 174.700 0.007 0.000 1.014 278 T CA -0.576 61.522 62.100 -0.003 0.000 0.904 278 T CB -0.230 68.640 68.868 0.003 0.000 1.110 278 T HN 0.536 nan 8.240 nan 0.000 0.541 279 R N 0.373 120.865 120.500 -0.013 0.000 3.321 279 R HA 0.339 4.680 4.340 0.002 0.000 0.285 279 R C -2.179 174.076 176.300 -0.075 0.000 1.149 279 R CA -0.507 55.593 56.100 0.001 0.000 1.191 279 R CB 0.838 31.151 30.300 0.022 0.000 1.276 279 R HN -0.048 nan 8.270 nan 0.000 0.429 280 K N 2.932 123.257 120.400 -0.127 0.000 2.324 280 K HA 0.783 5.104 4.320 0.002 0.000 0.253 280 K C -1.704 174.765 176.600 -0.219 0.000 0.932 280 K CA -0.514 55.522 56.287 -0.420 0.000 0.799 280 K CB 2.167 34.017 32.500 -1.083 0.000 1.154 280 K HN 0.708 nan 8.250 nan 0.000 0.425 281 A N 1.553 124.271 122.820 -0.171 0.000 2.427 281 A HA 0.847 5.168 4.320 0.002 0.000 0.298 281 A C -0.631 176.954 177.584 0.002 0.000 1.036 281 A CA -0.092 51.941 52.037 -0.006 0.000 0.701 281 A CB 1.664 20.718 19.000 0.091 0.000 1.250 281 A HN 0.755 nan 8.150 nan 0.000 0.412 282 G N 0.102 108.793 108.800 -0.182 0.000 2.325 282 G HA2 0.471 4.433 3.960 0.002 0.000 0.297 282 G HA3 0.471 4.433 3.960 0.002 0.000 0.297 282 G C -1.585 173.456 174.900 0.235 0.000 1.448 282 G CA -0.784 44.446 45.100 0.216 0.000 0.838 282 G HN 0.624 nan 8.290 nan 0.000 0.579 283 Y N -0.631 119.947 120.300 0.464 0.000 2.379 283 Y HA 0.673 5.225 4.550 0.002 0.000 0.337 283 Y C 1.077 177.166 175.900 0.316 0.000 1.238 283 Y CA 0.193 58.549 58.100 0.427 0.000 1.405 283 Y CB 0.918 39.598 38.460 0.367 0.000 1.310 283 Y HN 0.441 nan 8.280 nan 0.000 0.569 284 L N 2.187 123.673 121.223 0.438 0.000 2.540 284 L HA 0.403 4.744 4.340 0.002 0.000 0.256 284 L C -1.169 175.848 176.870 0.246 0.000 1.001 284 L CA -1.207 53.748 54.840 0.192 0.000 0.843 284 L CB 2.152 44.059 42.059 -0.253 0.000 1.436 284 L HN 0.548 nan 8.230 nan 0.000 0.410 285 N N 1.056 119.835 118.700 0.132 0.000 2.473 285 N HA 0.735 5.476 4.740 0.002 0.000 0.291 285 N C -0.681 175.037 175.510 0.347 0.000 1.083 285 N CA -0.353 52.825 53.050 0.214 0.000 0.951 285 N CB 2.099 40.584 38.487 -0.004 0.000 1.164 285 N HN 0.688 nan 8.380 nan 0.000 0.480 286 A N 1.390 124.476 122.820 0.444 0.000 2.354 286 A HA 0.786 5.107 4.320 0.002 0.000 0.321 286 A C -0.569 176.918 177.584 -0.161 0.000 1.125 286 A CA -0.785 51.387 52.037 0.224 0.000 0.799 286 A CB 0.800 19.891 19.000 0.152 0.000 1.293 286 A HN 0.869 nan 8.150 nan 0.000 0.452 287 R N 0.735 120.962 120.500 -0.456 0.000 1.264 287 R HA -0.186 4.155 4.340 0.002 0.000 0.399 287 R C -0.735 174.619 176.300 -1.577 0.000 1.349 287 R CA 1.274 56.918 56.100 -0.760 0.000 1.378 287 R CB -1.335 28.712 30.300 -0.422 0.000 3.790 287 R HN 1.018 nan 8.270 nan 0.000 0.471 288 N N 2.758 120.820 118.700 -1.063 0.000 3.124 288 N HA 0.133 4.874 4.740 0.002 0.000 0.284 288 N C -1.014 174.238 175.510 -0.431 0.000 1.209 288 N CA -0.720 51.859 53.050 -0.785 0.000 1.149 288 N CB 0.412 38.747 38.487 -0.254 0.000 1.434 288 N HN 0.685 nan 8.380 nan 0.000 0.529 289 K N -0.229 119.871 120.400 -0.500 0.000 2.803 289 K HA 0.243 4.564 4.320 0.002 0.000 0.229 289 K C 0.037 176.567 176.600 -0.116 0.000 1.084 289 K CA -0.767 55.386 56.287 -0.223 0.000 1.063 289 K CB 0.977 33.353 32.500 -0.206 0.000 1.254 289 K HN -0.092 nan 8.250 nan 0.000 0.551 290 T N 0.384 114.950 114.554 0.020 0.000 2.569 290 T HA -0.055 4.296 4.350 0.002 0.000 0.263 290 T C 1.027 175.759 174.700 0.053 0.000 1.074 290 T CA 1.402 63.567 62.100 0.108 0.000 1.176 290 T CB -0.121 68.834 68.868 0.145 0.000 0.863 290 T HN 0.728 nan 8.240 nan 0.000 0.410 297 W N 1.602 122.939 121.300 0.060 0.000 1.961 297 W HA 0.743 5.404 4.660 0.002 0.000 0.637 297 W C 0.238 176.778 176.519 0.035 0.000 1.366 297 W CA 0.185 57.545 57.345 0.024 0.000 1.140 297 W CB 0.272 29.724 29.460 -0.015 0.000 3.438 297 W HN 0.529 nan 8.180 nan 0.000 0.760 298 D N 0.237 120.839 120.400 0.338 0.000 2.688 298 D HA 0.125 4.766 4.640 0.002 0.000 0.210 298 D C -1.210 175.232 176.300 0.237 0.000 1.333 298 D CA -0.556 53.572 54.000 0.212 0.000 0.920 298 D CB 1.184 42.061 40.800 0.129 0.000 1.554 298 D HN 0.130 nan 8.370 nan 0.000 0.579 299 R N 2.055 122.688 120.500 0.222 0.000 2.582 299 R HA 0.510 4.851 4.340 0.002 0.000 0.271 299 R C -0.553 175.907 176.300 0.267 0.000 1.078 299 R CA 0.250 56.514 56.100 0.272 0.000 1.127 299 R CB 0.757 31.217 30.300 0.268 0.000 1.038 299 R HN 0.527 nan 8.270 nan 0.000 0.500 300 Q N 1.791 121.784 119.800 0.322 0.000 2.686 300 Q HA 0.152 4.493 4.340 0.002 0.000 0.266 300 Q C -1.755 174.233 176.000 -0.019 0.000 0.965 300 Q CA -0.682 55.177 55.803 0.094 0.000 0.894 300 Q CB 1.160 29.828 28.738 -0.117 0.000 1.583 300 Q HN 0.507 nan 8.270 nan 0.000 0.405 301 F N 2.211 121.852 119.950 -0.515 0.000 2.412 301 F HA 0.469 4.997 4.527 0.002 0.000 0.348 301 F C -1.164 174.467 175.800 -0.281 0.000 1.102 301 F CA 0.415 58.095 58.000 -0.533 0.000 1.196 301 F CB 0.403 39.008 39.000 -0.659 0.000 1.144 301 F HN 0.403 nan 8.300 nan 0.000 0.541 302 Y N 5.033 125.004 120.300 -0.548 0.000 2.536 302 Y HA 0.599 5.150 4.550 0.002 0.000 0.347 302 Y C -0.951 174.790 175.900 -0.265 0.000 1.000 302 Y CA -1.127 56.742 58.100 -0.386 0.000 1.051 302 Y CB 1.877 40.087 38.460 -0.418 0.000 1.259 302 Y HN 0.450 nan 8.280 nan 0.000 0.468 303 F N -1.731 118.213 119.950 -0.010 0.000 2.639 303 F HA 0.514 5.042 4.527 0.002 0.000 0.320 303 F C -0.818 175.048 175.800 0.111 0.000 1.128 303 F CA -1.156 56.876 58.000 0.055 0.000 1.037 303 F CB 0.392 39.379 39.000 -0.022 0.000 1.288 303 F HN 0.310 nan 8.300 nan 0.000 0.463 304 T N 2.878 117.615 114.554 0.306 0.000 2.906 304 T HA 0.246 4.597 4.350 0.002 0.000 0.320 304 T C -0.646 174.193 174.700 0.232 0.000 1.088 304 T CA 0.525 62.743 62.100 0.196 0.000 1.120 304 T CB 0.412 69.382 68.868 0.171 0.000 1.000 304 T HN 0.786 nan 8.240 nan 0.000 0.550 305 Q N 1.187 121.068 119.800 0.135 0.000 2.686 305 Q HA 0.398 4.739 4.340 0.002 0.000 0.222 305 Q C 0.090 176.141 176.000 0.085 0.000 0.777 305 Q CA -0.005 55.891 55.803 0.156 0.000 1.018 305 Q CB 0.208 29.083 28.738 0.230 0.000 1.563 305 Q HN 1.051 nan 8.270 nan 0.000 0.479 306 G N 2.230 111.074 108.800 0.074 0.000 2.386 306 G HA2 -0.129 3.832 3.960 0.002 0.000 0.295 306 G HA3 -0.129 3.832 3.960 0.002 0.000 0.295 306 G C 0.842 175.762 174.900 0.034 0.000 0.979 306 G CA 0.833 45.963 45.100 0.049 0.000 1.193 306 G HN 1.830 nan 8.290 nan 0.000 0.508 307 G N -1.002 107.817 108.800 0.032 0.000 2.166 307 G HA2 -0.332 3.630 3.960 0.002 0.000 0.260 307 G HA3 -0.332 3.630 3.960 0.002 0.000 0.260 307 G C 0.217 175.121 174.900 0.008 0.000 0.986 307 G CA 0.648 45.760 45.100 0.020 0.000 0.683 307 G HN 1.085 nan 8.290 nan 0.000 0.527 308 N N -0.573 118.130 118.700 0.006 0.000 2.269 308 N HA 0.672 5.414 4.740 0.002 0.000 0.304 308 N C -0.377 175.101 175.510 -0.054 0.000 1.072 308 N CA -0.582 52.453 53.050 -0.025 0.000 0.802 308 N CB 2.314 40.784 38.487 -0.028 0.000 1.348 308 N HN 0.206 nan 8.380 nan 0.000 0.484 312 Q N 0.820 120.468 119.800 -0.254 0.000 2.443 312 Q HA 0.594 4.935 4.340 0.002 0.000 0.241 312 Q C -0.641 175.327 176.000 -0.054 0.000 0.880 312 Q CA -0.500 55.268 55.803 -0.059 0.000 0.974 312 Q CB 1.533 30.342 28.738 0.119 0.000 1.482 312 Q HN 1.465 nan 8.270 nan 0.000 0.448 313 A N 3.041 125.840 122.820 -0.035 0.000 2.325 313 A HA 0.424 4.745 4.320 0.002 0.000 0.260 313 A C -0.032 177.585 177.584 0.055 0.000 1.133 313 A CA -0.312 51.734 52.037 0.015 0.000 0.801 313 A CB 0.209 19.220 19.000 0.017 0.000 1.092 313 A HN 0.813 nan 8.150 nan 0.000 0.504 314 R N 0.788 121.349 120.500 0.102 0.000 2.483 314 R HA 0.176 4.517 4.340 0.002 0.000 0.329 314 R C 0.420 176.756 176.300 0.061 0.000 0.961 314 R CA 0.750 56.918 56.100 0.113 0.000 1.041 314 R CB -1.755 28.614 30.300 0.115 0.000 0.930 314 R HN 2.008 nan 8.270 nan 0.000 0.413 315 G N 3.552 112.379 108.800 0.045 0.000 2.220 315 G HA2 -0.253 3.708 3.960 0.002 0.000 0.248 315 G HA3 -0.253 3.708 3.960 0.002 0.000 0.248 315 G C -0.539 174.373 174.900 0.020 0.000 0.791 315 G CA 0.506 45.620 45.100 0.024 0.000 1.197 315 G HN 0.793 nan 8.290 nan 0.000 0.336 316 D N -0.669 119.741 120.400 0.017 0.000 2.497 316 D HA 0.226 4.867 4.640 0.002 0.000 0.256 316 D C 1.250 177.559 176.300 0.014 0.000 1.273 316 D CA 0.369 54.378 54.000 0.014 0.000 0.812 316 D CB 0.772 41.580 40.800 0.013 0.000 1.190 316 D HN 1.010 nan 8.370 nan 0.000 0.524 325 I N 0.413 120.928 120.570 -0.092 0.000 4.147 325 I HA 0.351 4.522 4.170 0.002 0.000 0.278 325 I C -0.850 175.238 176.117 -0.048 0.000 1.133 325 I CA 0.699 61.962 61.300 -0.061 0.000 1.317 325 I CB 0.422 38.400 38.000 -0.037 0.000 1.688 325 I HN 0.512 nan 8.210 nan 0.000 0.432 326 D N 0.728 121.094 120.400 -0.057 0.000 2.645 326 D HA 0.337 4.978 4.640 0.002 0.000 0.228 326 D C -0.882 175.387 176.300 -0.051 0.000 1.148 326 D CA -0.303 53.665 54.000 -0.053 0.000 0.860 326 D CB 2.281 43.039 40.800 -0.070 0.000 1.548 326 D HN 0.128 nan 8.370 nan 0.000 0.460 327 N N 0.541 119.219 118.700 -0.037 0.000 2.456 327 N HA 0.486 5.227 4.740 0.002 0.000 0.296 327 N C -1.265 174.230 175.510 -0.026 0.000 1.102 327 N CA -0.528 52.507 53.050 -0.026 0.000 0.924 327 N CB 0.773 39.253 38.487 -0.013 0.000 1.186 327 N HN 0.254 nan 8.380 nan 0.000 0.492 328 C N 1.937 121.227 119.300 -0.017 0.000 2.316 328 C HA 0.495 4.956 4.460 0.002 0.000 0.324 328 C C 0.108 175.098 174.990 -0.001 0.000 1.226 328 C CA -0.493 58.516 59.018 -0.015 0.000 1.450 328 C CB 0.088 27.821 27.740 -0.012 0.000 2.123 328 C HN 0.795 nan 8.230 nan 0.000 0.454 329 S N 0.535 116.237 115.700 0.003 0.000 2.849 329 S HA 0.018 4.489 4.470 0.002 0.000 0.226 329 S C -0.052 174.563 174.600 0.024 0.000 0.809 329 S CA -0.131 58.078 58.200 0.014 0.000 1.324 329 S CB 0.060 63.269 63.200 0.015 0.000 1.275 329 S HN 0.681 nan 8.310 nan 0.000 0.585 333 V N -0.960 118.944 119.914 -0.017 0.000 2.822 333 V HA 0.366 4.487 4.120 0.002 0.000 0.275 333 V C -0.672 175.428 176.094 0.011 0.000 1.267 333 V CA -0.839 61.321 62.300 -0.233 0.000 0.933 333 V CB 0.461 32.117 31.823 -0.279 0.000 1.082 333 V HN 0.897 nan 8.190 nan 0.000 0.465 334 D N 1.646 122.151 120.400 0.175 0.000 2.058 334 D HA 0.439 5.080 4.640 0.002 0.000 0.258 334 D C 0.373 176.748 176.300 0.124 0.000 1.192 334 D CA 0.783 54.889 54.000 0.176 0.000 0.967 334 D CB 0.988 41.930 40.800 0.237 0.000 1.217 334 D HN 0.748 nan 8.370 nan 0.000 0.515 335 C N -2.205 117.179 119.300 0.141 0.000 4.089 335 C HA 0.317 4.778 4.460 0.002 0.000 0.209 335 C C -0.034 175.031 174.990 0.126 0.000 4.523 335 C CA -0.418 58.698 59.018 0.163 0.000 1.474 335 C CB 0.561 28.447 27.740 0.243 0.000 4.587 335 C HN 0.808 nan 8.230 nan 0.000 0.460 336 E N 1.078 121.350 120.200 0.120 0.000 7.387 336 E HA -0.085 4.266 4.350 0.002 0.000 0.443 336 E C -1.413 175.226 176.600 0.065 0.000 1.431 336 E CA 1.506 57.956 56.400 0.085 0.000 2.661 336 E CB -1.314 28.433 29.700 0.078 0.000 1.310 336 E HN 0.918 nan 8.360 nan 0.000 0.382 337 D N -0.712 119.729 120.400 0.067 0.000 3.561 337 D HA 0.692 5.333 4.640 0.002 0.000 0.302 337 D C 0.315 176.698 176.300 0.138 0.000 1.417 337 D CA -0.400 53.650 54.000 0.084 0.000 0.994 337 D CB 0.569 41.397 40.800 0.047 0.000 1.358 337 D HN 0.328 nan 8.370 nan 0.000 0.626 338 R N -1.192 119.423 120.500 0.192 0.000 2.468 338 R HA 0.148 4.489 4.340 0.002 0.000 0.223 338 R C -0.162 176.279 176.300 0.236 0.000 0.603 338 R CA 0.166 56.408 56.100 0.236 0.000 0.835 338 R CB -0.204 30.313 30.300 0.360 0.000 1.391 338 R HN 0.589 nan 8.270 nan 0.000 0.540 339 R N -1.807 118.777 120.500 0.139 0.000 2.851 339 R HA -0.129 4.212 4.340 0.002 0.000 0.476 339 R C -0.905 175.368 176.300 -0.045 0.000 0.540 339 R CA 1.362 57.475 56.100 0.023 0.000 1.384 339 R CB -2.156 28.131 30.300 -0.021 0.000 2.051 339 R HN 0.211 nan 8.270 nan 0.000 0.360 340 Y N -0.773 119.453 120.300 -0.122 0.000 2.675 340 Y HA 0.527 5.078 4.550 0.002 0.000 0.446 340 Y C 1.232 176.946 175.900 -0.311 0.000 1.418 340 Y CA 0.499 58.457 58.100 -0.235 0.000 1.932 340 Y CB 0.442 38.704 38.460 -0.330 0.000 1.777 340 Y HN 0.128 nan 8.280 nan 0.000 0.650 341 C N -1.116 118.046 119.300 -0.231 0.000 3.171 341 C HA 0.413 4.874 4.460 0.002 0.000 0.308 341 C C -1.079 173.524 174.990 -0.645 0.000 1.334 341 C CA -1.582 57.026 59.018 -0.683 0.000 1.473 341 C CB 0.267 27.198 27.740 -1.347 0.000 1.866 341 C HN 0.761 nan 8.230 nan 0.000 0.465 342 F N 0.153 119.931 119.950 -0.287 0.000 3.004 342 F HA -0.219 4.309 4.527 0.002 0.000 0.264 342 F C 0.474 175.891 175.800 -0.639 0.000 0.979 342 F CA 0.147 57.743 58.000 -0.674 0.000 0.896 342 F CB -1.690 37.129 39.000 -0.302 0.000 0.813 342 F HN 0.662 nan 8.300 nan 0.000 0.804 343 Q N 0.919 120.513 119.800 -0.343 0.000 2.205 343 Q HA 0.876 5.217 4.340 0.002 0.000 0.249 343 Q C 0.491 176.544 176.000 0.089 0.000 0.948 343 Q CA -0.780 54.968 55.803 -0.091 0.000 0.895 343 Q CB 2.472 31.198 28.738 -0.020 0.000 1.249 343 Q HN 0.532 nan 8.270 nan 0.000 0.458 344 I N -3.662 116.954 120.570 0.078 0.000 3.458 344 I HA 0.791 4.962 4.170 0.002 0.000 0.316 344 I C -1.073 175.037 176.117 -0.012 0.000 1.202 344 I CA -0.942 60.411 61.300 0.087 0.000 0.929 344 I CB 2.717 40.757 38.000 0.066 0.000 1.340 344 I HN 0.462 nan 8.210 nan 0.000 0.481 345 T N 0.486 115.001 114.554 -0.064 0.000 3.225 345 T HA 0.361 4.712 4.350 0.002 0.000 0.356 345 T C -0.975 173.561 174.700 -0.272 0.000 1.460 345 T CA -0.608 61.429 62.100 -0.106 0.000 1.126 345 T CB 1.636 70.507 68.868 0.005 0.000 1.321 345 T HN 0.730 nan 8.240 nan 0.000 0.478 346 S N 1.581 117.101 115.700 -0.300 0.000 2.638 346 S HA 0.841 5.312 4.470 0.002 0.000 0.298 346 S C -0.556 173.829 174.600 -0.358 0.000 1.111 346 S CA -0.817 57.089 58.200 -0.491 0.000 1.027 346 S CB 0.577 63.600 63.200 -0.295 0.000 1.064 346 S HN 0.792 nan 8.310 nan 0.000 0.525 347 F N -1.199 118.739 119.950 -0.021 0.000 2.656 347 F HA 0.429 4.957 4.527 0.002 0.000 0.363 347 F C 0.408 176.199 175.800 -0.014 0.000 1.313 347 F CA -1.173 56.816 58.000 -0.018 0.000 1.089 347 F CB -1.031 37.961 39.000 -0.014 0.000 1.247 347 F HN 0.474 nan 8.300 nan 0.000 0.509 348 D N 1.794 122.282 120.400 0.146 0.000 2.081 348 D HA -0.071 4.570 4.640 0.002 0.000 0.194 348 D C 2.261 178.617 176.300 0.094 0.000 0.986 348 D CA 2.495 56.567 54.000 0.121 0.000 0.837 348 D CB -0.351 40.472 40.800 0.040 0.000 0.985 348 D HN 0.355 nan 8.370 nan 0.000 0.448 349 G N -0.702 108.131 108.800 0.056 0.000 2.434 349 G HA2 -0.165 3.796 3.960 0.002 0.000 0.214 349 G HA3 -0.165 3.796 3.960 0.002 0.000 0.214 349 G C 1.376 176.302 174.900 0.043 0.000 1.202 349 G CA 1.536 46.659 45.100 0.038 0.000 0.788 349 G HN 0.341 nan 8.290 nan 0.000 0.539 350 K N -2.237 118.195 120.400 0.052 0.000 2.864 350 K HA 0.433 4.754 4.320 0.002 0.000 0.192 350 K C 0.345 176.994 176.600 0.081 0.000 1.576 350 K CA 0.156 56.472 56.287 0.048 0.000 1.283 350 K CB 1.018 33.532 32.500 0.023 0.000 1.778 350 K HN 0.220 nan 8.250 nan 0.000 0.611 351 K N -1.087 119.362 120.400 0.083 0.000 5.545 351 K HA 0.210 4.531 4.320 0.002 0.000 0.743 351 K C -1.635 174.981 176.600 0.027 0.000 0.922 351 K CA 0.204 56.554 56.287 0.105 0.000 1.042 351 K CB 0.467 33.026 32.500 0.099 0.000 2.010 351 K HN 0.189 nan 8.250 nan 0.000 0.997 352 S N -0.825 114.876 115.700 0.002 0.000 2.790 352 S HA 0.642 5.113 4.470 0.002 0.000 0.292 352 S C -0.768 173.801 174.600 -0.051 0.000 1.197 352 S CA -0.389 57.788 58.200 -0.039 0.000 0.851 352 S CB 1.122 64.277 63.200 -0.076 0.000 1.217 352 S HN 0.669 nan 8.310 nan 0.000 0.526 353 S N 0.151 115.806 115.700 -0.075 0.000 2.661 353 S HA 0.626 5.097 4.470 0.002 0.000 0.265 353 S C 0.013 174.547 174.600 -0.110 0.000 1.225 353 S CA -0.896 57.242 58.200 -0.104 0.000 0.986 353 S CB -0.262 62.865 63.200 -0.122 0.000 1.008 353 S HN 0.673 nan 8.310 nan 0.000 0.565 354 I N 1.330 121.821 120.570 -0.132 0.000 2.352 354 I HA 0.225 4.396 4.170 0.002 0.000 0.290 354 I C -0.457 175.653 176.117 -0.011 0.000 1.036 354 I CA -0.335 60.926 61.300 -0.065 0.000 1.336 354 I CB 0.358 38.345 38.000 -0.022 0.000 1.407 354 I HN 0.369 nan 8.210 nan 0.000 0.497 355 L N 6.649 127.827 121.223 -0.075 0.000 2.357 355 L HA 0.470 4.811 4.340 0.002 0.000 0.273 355 L C -0.099 176.732 176.870 -0.064 0.000 1.080 355 L CA -0.471 54.284 54.840 -0.143 0.000 0.803 355 L CB 1.153 42.949 42.059 -0.440 0.000 1.174 355 L HN 0.596 nan 8.230 nan 0.000 0.443 356 Q N 1.580 121.336 119.800 -0.074 0.000 2.337 356 Q HA 0.701 5.042 4.340 0.002 0.000 0.270 356 Q C -1.319 174.659 176.000 -0.036 0.000 1.043 356 Q CA -0.563 55.175 55.803 -0.108 0.000 0.794 356 Q CB 2.447 30.986 28.738 -0.332 0.000 1.281 356 Q HN 0.799 nan 8.270 nan 0.000 0.446 357 A N 2.357 125.225 122.820 0.080 0.000 2.263 357 A HA 0.380 4.701 4.320 0.002 0.000 0.318 357 A C 0.194 177.922 177.584 0.240 0.000 1.111 357 A CA -0.294 51.859 52.037 0.193 0.000 0.901 357 A CB 0.679 19.860 19.000 0.302 0.000 1.280 357 A HN 0.933 nan 8.150 nan 0.000 0.503 358 E N -0.606 119.701 120.200 0.177 0.000 2.498 358 E HA 0.236 4.588 4.350 0.002 0.000 0.203 358 E C 0.186 176.758 176.600 -0.046 0.000 1.013 358 E CA 0.526 57.028 56.400 0.170 0.000 0.927 358 E CB 0.119 29.890 29.700 0.119 0.000 1.012 358 E HN 0.541 nan 8.360 nan 0.000 0.482 359 S N -0.220 115.217 115.700 -0.439 0.000 2.625 359 S HA 0.322 4.793 4.470 0.002 0.000 0.271 359 S C 0.130 174.034 174.600 -1.160 0.000 1.161 359 S CA -1.012 56.652 58.200 -0.893 0.000 0.820 359 S CB 1.735 64.729 63.200 -0.343 0.000 1.137 359 S HN 0.046 nan 8.310 nan 0.000 0.470 360 K N 0.591 120.431 120.400 -0.932 0.000 2.296 360 K HA 0.086 4.407 4.320 0.002 0.000 0.200 360 K C 1.849 178.367 176.600 -0.136 0.000 1.048 360 K CA 0.667 56.735 56.287 -0.365 0.000 0.966 360 K CB -0.112 32.322 32.500 -0.110 0.000 0.754 360 K HN 0.575 nan 8.250 nan 0.000 0.466 361 K N 1.689 121.990 120.400 -0.164 0.000 1.991 361 K HA -0.161 4.160 4.320 0.002 0.000 0.207 361 K C 1.532 178.082 176.600 -0.083 0.000 1.045 361 K CA 1.725 57.957 56.287 -0.091 0.000 0.937 361 K CB -0.065 32.388 32.500 -0.078 0.000 0.720 361 K HN -0.096 nan 8.250 nan 0.000 0.438 362 D N 0.099 120.443 120.400 -0.093 0.000 2.133 362 D HA -0.231 4.410 4.640 0.002 0.000 0.192 362 D C 1.833 178.199 176.300 0.111 0.000 1.001 362 D CA 1.344 55.323 54.000 -0.036 0.000 0.844 362 D CB -0.178 40.643 40.800 0.035 0.000 0.944 362 D HN 0.373 nan 8.370 nan 0.000 0.447 363 H N -0.380 118.694 119.070 0.006 0.000 2.319 363 H HA -0.145 4.412 4.556 0.002 0.000 0.299 363 H C 2.077 177.466 175.328 0.101 0.000 1.092 363 H CA 1.671 57.789 56.048 0.116 0.000 1.302 363 H CB 0.224 30.050 29.762 0.107 0.000 1.373 363 H HN 0.176 nan 8.280 nan 0.000 0.497 364 E N 0.472 120.646 120.200 -0.042 0.000 2.028 364 E HA -0.153 4.198 4.350 0.002 0.000 0.191 364 E C 2.142 178.696 176.600 -0.076 0.000 0.988 364 E CA 1.380 57.709 56.400 -0.119 0.000 0.799 364 E CB 0.094 29.745 29.700 -0.082 0.000 0.755 364 E HN 0.578 nan 8.360 nan 0.000 0.447 365 E N -0.642 119.498 120.200 -0.100 0.000 2.219 365 E HA -0.222 4.129 4.350 0.002 0.000 0.198 365 E C 1.707 178.191 176.600 -0.195 0.000 0.998 365 E CA 1.024 57.317 56.400 -0.178 0.000 0.818 365 E CB -0.205 29.330 29.700 -0.274 0.000 0.741 365 E HN 0.495 nan 8.360 nan 0.000 0.477 366 W N 0.597 121.870 121.300 -0.045 0.000 2.443 366 W HA 0.009 4.670 4.660 0.002 0.000 0.296 366 W C 2.100 178.575 176.519 -0.073 0.000 1.202 366 W CA 0.238 57.552 57.345 -0.051 0.000 1.312 366 W CB 0.068 29.511 29.460 -0.028 0.000 1.120 366 W HN -0.021 nan 8.180 nan 0.000 0.536 367 I N -1.048 119.617 120.570 0.157 0.000 2.353 367 I HA -0.294 3.877 4.170 0.002 0.000 0.248 367 I C 2.098 178.223 176.117 0.012 0.000 1.119 367 I CA 0.801 62.124 61.300 0.039 0.000 1.417 367 I CB -0.796 37.167 38.000 -0.062 0.000 1.078 367 I HN 0.032 nan 8.210 nan 0.000 0.421 368 C N 0.384 119.678 119.300 -0.010 0.000 2.466 368 C HA -0.104 4.357 4.460 0.002 0.000 0.278 368 C C 3.052 178.034 174.990 -0.013 0.000 1.288 368 C CA 1.203 60.208 59.018 -0.022 0.000 1.722 368 C CB -0.931 26.784 27.740 -0.042 0.000 2.017 368 C HN 0.490 nan 8.230 nan 0.000 0.488 369 T N 1.638 116.182 114.554 -0.017 0.000 2.708 369 T HA -0.104 4.247 4.350 0.002 0.000 0.266 369 T C 1.643 176.363 174.700 0.033 0.000 1.037 369 T CA 1.482 63.574 62.100 -0.014 0.000 1.146 369 T CB -0.287 68.540 68.868 -0.069 0.000 0.865 369 T HN 0.466 nan 8.240 nan 0.000 0.435 370 I N 1.455 122.071 120.570 0.076 0.000 2.179 370 I HA -0.185 3.986 4.170 0.002 0.000 0.242 370 I C 2.492 178.618 176.117 0.015 0.000 1.088 370 I CA 0.980 62.313 61.300 0.056 0.000 1.357 370 I CB -0.434 37.596 38.000 0.050 0.000 1.051 370 I HN 0.165 nan 8.210 nan 0.000 0.409 371 N N 1.093 119.796 118.700 0.006 0.000 2.223 371 N HA -0.162 4.579 4.740 0.002 0.000 0.185 371 N C 1.584 177.096 175.510 0.005 0.000 1.016 371 N CA 1.182 54.232 53.050 -0.000 0.000 0.863 371 N CB -0.501 37.985 38.487 -0.001 0.000 0.983 371 N HN 0.324 nan 8.380 nan 0.000 0.429 372 N N 0.918 119.621 118.700 0.004 0.000 2.188 372 N HA -0.024 4.717 4.740 0.002 0.000 0.184 372 N C 1.250 176.765 175.510 0.008 0.000 1.018 372 N CA 0.354 53.406 53.050 0.003 0.000 0.858 372 N CB -0.214 38.271 38.487 -0.004 0.000 0.989 372 N HN 0.196 nan 8.380 nan 0.000 0.426 373 I N 1.031 121.610 120.570 0.014 0.000 3.294 373 I HA -0.056 4.115 4.170 0.002 0.000 0.287 373 I C 0.372 176.497 176.117 0.014 0.000 1.328 373 I CA 0.457 61.768 61.300 0.018 0.000 1.375 373 I CB -2.014 36.001 38.000 0.026 0.000 1.045 373 I HN -0.061 nan 8.210 nan 0.000 0.522 374 S N 0.000 115.707 115.700 0.011 0.000 2.498 374 S HA 0.000 4.471 4.470 0.002 0.000 0.327 374 S CA 0.000 58.208 58.200 0.013 0.000 1.107 374 S CB 0.000 63.208 63.200 0.013 0.000 0.593 374 S HN 0.000 nan 8.310 nan 0.000 0.517