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 3c8n_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELKLGYKASA EQFAPRELVE LAVAAEAHGX DSATVSDHFQ PWRHQGGHAP DATA SEQUENCE FSLSWXTAVG ERTNRLLLGT SVLTPTFRYN PAVIAQAFAT XGCLYPNRVF DATA SEQUENCE LGVGTGEALN EIATGYXGAW PEFKERFARL RESVGLXRQL WSXDRVDFDG DATA SEQUENCE DYYRLKGASI YDVPDGGVPV YIAAGGPAVA KYAGRAGDGF ICTSGKGEEL DATA SEQUENCE YTEKLXPAVR EGAAAADRSV DGIDKXIEIK ISYDPDPELA XNNTRFWAPL DATA SEQUENCE SLTAEQKHSI DDPIEXEKAA DALPIEQIAK RWIVASDPDE AVEKVGQYVT DATA SEQUENCE WGLNHLVFHA PGHDQRRFLE LFQSDLAPRL RR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.002 0.000 1.382 3 E CA 0.000 56.407 56.400 0.011 0.000 0.976 3 E CB 0.000 29.703 29.700 0.005 0.000 0.812 4 L N 1.149 122.373 121.223 0.002 0.000 2.513 4 L HA 0.539 4.878 4.340 -0.000 0.000 0.272 4 L C -0.011 176.832 176.870 -0.045 0.000 1.187 4 L CA 0.650 55.489 54.840 -0.002 0.000 0.895 4 L CB 0.014 42.084 42.059 0.018 0.000 1.147 4 L HN 0.642 nan 8.230 nan 0.000 0.483 5 K N 5.223 125.557 120.400 -0.111 0.000 2.426 5 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 5 K C -1.561 174.971 176.600 -0.113 0.000 0.941 5 K CA -0.620 55.524 56.287 -0.238 0.000 0.808 5 K CB 1.840 33.919 32.500 -0.702 0.000 1.265 5 K HN 0.508 nan 8.250 nan 0.000 0.432 6 L N 1.822 123.062 121.223 0.029 0.000 2.349 6 L HA 0.640 4.979 4.340 -0.000 0.000 0.278 6 L C 0.118 177.132 176.870 0.241 0.000 0.996 6 L CA -0.818 54.187 54.840 0.275 0.000 0.825 6 L CB 1.880 44.204 42.059 0.443 0.000 1.243 6 L HN 0.754 nan 8.230 nan 0.000 0.412 7 G N 1.076 110.058 108.800 0.302 0.000 2.714 7 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 7 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 7 G C -2.395 172.693 174.900 0.312 0.000 1.308 7 G CA -0.422 44.851 45.100 0.289 0.000 0.964 7 G HN 0.369 nan 8.290 nan 0.000 0.484 8 Y N 0.413 120.796 120.300 0.137 0.000 2.350 8 Y HA 0.655 5.205 4.550 -0.000 0.000 0.338 8 Y C -0.146 175.798 175.900 0.072 0.000 0.961 8 Y CA -1.248 56.925 58.100 0.121 0.000 1.100 8 Y CB 2.118 40.651 38.460 0.121 0.000 1.179 8 Y HN 0.409 nan 8.280 nan 0.000 0.454 9 K N 4.721 124.798 120.400 -0.538 0.000 2.285 9 K HA 0.641 4.961 4.320 -0.000 0.000 0.286 9 K C -1.003 175.028 176.600 -0.949 0.000 1.072 9 K CA -0.088 55.832 56.287 -0.611 0.000 0.913 9 K CB 0.492 32.661 32.500 -0.552 0.000 1.067 9 K HN 0.690 nan 8.250 nan 0.000 0.479 10 A N 3.811 126.277 122.820 -0.590 0.000 2.269 10 A HA 0.292 4.612 4.320 -0.000 0.000 0.302 10 A C -0.501 176.894 177.584 -0.315 0.000 1.266 10 A CA -0.457 51.349 52.037 -0.385 0.000 0.894 10 A CB 0.287 19.109 19.000 -0.296 0.000 1.147 10 A HN 0.687 nan 8.150 nan 0.000 0.537 11 S N 2.744 118.423 115.700 -0.034 0.000 2.485 11 S HA 0.316 4.786 4.470 -0.000 0.000 0.312 11 S C 1.486 176.266 174.600 0.301 0.000 1.102 11 S CA 0.082 58.388 58.200 0.176 0.000 1.066 11 S CB 0.804 64.279 63.200 0.459 0.000 1.102 11 S HN 0.991 nan 8.310 nan 0.000 0.519 12 A N 3.228 126.145 122.820 0.161 0.000 2.076 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 12 A C 1.821 179.682 177.584 0.461 0.000 1.160 12 A CA 1.291 53.461 52.037 0.221 0.000 0.653 12 A CB -0.329 18.712 19.000 0.069 0.000 0.801 12 A HN 0.668 nan 8.150 nan 0.000 0.455 13 E N -0.968 119.515 120.200 0.471 0.000 2.204 13 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 13 E C 1.956 178.725 176.600 0.282 0.000 0.989 13 E CA 1.379 57.942 56.400 0.272 0.000 0.824 13 E CB -0.066 29.708 29.700 0.123 0.000 0.756 13 E HN 0.826 nan 8.360 nan 0.000 0.477 14 Q N -1.141 118.746 119.800 0.145 0.000 2.316 14 Q HA 0.181 4.521 4.340 -0.000 0.000 0.235 14 Q C -0.756 174.807 176.000 -0.728 0.000 0.863 14 Q CA -0.014 55.544 55.803 -0.408 0.000 0.939 14 Q CB 0.645 28.877 28.738 -0.843 0.000 1.108 14 Q HN 0.079 nan 8.270 nan 0.000 0.522 15 F N -0.158 119.828 119.950 0.061 0.000 2.578 15 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 15 F C -0.012 175.519 175.800 -0.448 0.000 1.094 15 F CA -1.275 56.580 58.000 -0.242 0.000 0.923 15 F CB 1.241 40.211 39.000 -0.051 0.000 1.230 15 F HN -0.098 nan 8.300 nan 0.000 0.450 16 A N 3.303 125.821 122.820 -0.503 0.000 2.346 16 A HA 0.451 4.771 4.320 -0.000 0.000 0.252 16 A C -1.736 175.850 177.584 0.003 0.000 1.089 16 A CA -1.016 50.859 52.037 -0.270 0.000 0.797 16 A CB -0.104 18.784 19.000 -0.186 0.000 1.047 16 A HN 0.617 nan 8.150 nan 0.000 0.494 17 P HA -0.229 nan 4.420 nan 0.000 0.214 17 P C 1.701 179.066 177.300 0.109 0.000 1.169 17 P CA 1.846 65.010 63.100 0.106 0.000 0.908 17 P CB 0.069 31.827 31.700 0.096 0.000 0.791 18 R N 0.351 120.892 120.500 0.069 0.000 2.066 18 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 18 R C 2.229 178.560 176.300 0.052 0.000 1.131 18 R CA 1.992 58.125 56.100 0.054 0.000 0.955 18 R CB -1.420 28.900 30.300 0.034 0.000 0.851 18 R HN 0.039 nan 8.270 nan 0.000 0.432 19 E N -0.081 120.145 120.200 0.044 0.000 2.085 19 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 19 E C 1.775 178.385 176.600 0.018 0.000 0.994 19 E CA 1.532 57.941 56.400 0.015 0.000 0.801 19 E CB -0.472 29.243 29.700 0.024 0.000 0.743 19 E HN 0.326 nan 8.360 nan 0.000 0.453 20 L N -0.425 120.867 121.223 0.115 0.000 2.046 20 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 20 L C 2.262 179.383 176.870 0.420 0.000 1.077 20 L CA 1.316 56.288 54.840 0.220 0.000 0.747 20 L CB -0.473 41.730 42.059 0.240 0.000 0.896 20 L HN 0.127 nan 8.230 nan 0.000 0.432 21 V N -0.276 119.826 119.914 0.314 0.000 2.255 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 21 V C 2.613 178.719 176.094 0.020 0.000 1.051 21 V CA 1.899 64.254 62.300 0.091 0.000 1.018 21 V CB -0.719 31.096 31.823 -0.013 0.000 0.641 21 V HN 0.444 nan 8.190 nan 0.000 0.445 22 E N 0.100 120.309 120.200 0.016 0.000 2.118 22 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 22 E C 2.183 178.767 176.600 -0.027 0.000 0.992 22 E CA 1.191 57.580 56.400 -0.018 0.000 0.804 22 E CB -0.444 29.244 29.700 -0.019 0.000 0.741 22 E HN 0.531 nan 8.360 nan 0.000 0.458 23 L N 0.255 121.472 121.223 -0.010 0.000 2.093 23 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 23 L C 2.432 179.260 176.870 -0.070 0.000 1.085 23 L CA 1.045 55.850 54.840 -0.059 0.000 0.755 23 L CB -0.416 41.611 42.059 -0.054 0.000 0.904 23 L HN 0.063 nan 8.230 nan 0.000 0.435 24 A N -0.652 122.244 122.820 0.126 0.000 1.968 24 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 24 A C 2.285 179.845 177.584 -0.040 0.000 1.169 24 A CA 1.114 53.240 52.037 0.148 0.000 0.638 24 A CB -0.500 18.693 19.000 0.321 0.000 0.812 24 A HN 0.187 nan 8.150 nan 0.000 0.446 25 V N -0.096 119.775 119.914 -0.071 0.000 2.358 25 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 25 V C 3.051 179.111 176.094 -0.057 0.000 1.047 25 V CA 1.762 64.013 62.300 -0.082 0.000 1.035 25 V CB -1.203 30.573 31.823 -0.079 0.000 0.658 25 V HN 0.583 nan 8.190 nan 0.000 0.452 26 A N 0.149 122.934 122.820 -0.058 0.000 1.948 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 26 A C 2.394 179.980 177.584 0.003 0.000 1.177 26 A CA 2.269 54.301 52.037 -0.008 0.000 0.636 26 A CB -0.728 18.234 19.000 -0.063 0.000 0.815 26 A HN 0.588 nan 8.150 nan 0.000 0.449 27 A N -0.578 122.127 122.820 -0.191 0.000 1.930 27 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 27 A C 1.996 179.563 177.584 -0.027 0.000 1.175 27 A CA 1.698 53.609 52.037 -0.211 0.000 0.627 27 A CB -0.468 18.278 19.000 -0.422 0.000 0.815 27 A HN 0.685 nan 8.150 nan 0.000 0.443 28 E N 0.075 120.261 120.200 -0.023 0.000 2.051 28 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 28 E C 2.140 178.733 176.600 -0.011 0.000 0.991 28 E CA 1.162 57.557 56.400 -0.009 0.000 0.799 28 E CB -0.315 29.366 29.700 -0.032 0.000 0.748 28 E HN 0.509 nan 8.360 nan 0.000 0.449 29 A N 0.415 123.224 122.820 -0.019 0.000 1.958 29 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 29 A C 1.529 179.017 177.584 -0.161 0.000 1.178 29 A CA 2.114 54.103 52.037 -0.080 0.000 0.642 29 A CB -0.921 18.035 19.000 -0.075 0.000 0.816 29 A HN 0.430 nan 8.150 nan 0.000 0.453 30 H N -1.273 117.758 119.070 -0.065 0.000 2.524 30 H HA 0.433 4.988 4.556 -0.000 0.000 0.280 30 H C 1.159 176.482 175.328 -0.008 0.000 1.018 30 H CA 0.517 56.536 56.048 -0.048 0.000 1.165 30 H CB -0.127 29.588 29.762 -0.079 0.000 1.411 30 H HN 0.832 nan 8.280 nan 0.000 0.569 34 S N -0.226 115.582 115.700 0.181 0.000 2.588 34 S HA 0.869 5.339 4.470 -0.000 0.000 0.269 34 S C -1.555 173.213 174.600 0.280 0.000 1.157 34 S CA -0.453 57.900 58.200 0.256 0.000 0.824 34 S CB 2.799 66.252 63.200 0.422 0.000 1.126 34 S HN 0.413 nan 8.310 nan 0.000 0.464 35 A N 1.051 124.050 122.820 0.298 0.000 2.488 35 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 35 A C -0.322 177.501 177.584 0.397 0.000 1.045 35 A CA -0.231 52.035 52.037 0.381 0.000 0.703 35 A CB 1.283 20.583 19.000 0.500 0.000 1.271 35 A HN 1.901 nan 8.150 nan 0.000 0.400 36 T N -1.355 113.323 114.554 0.206 0.000 2.916 36 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 36 T C -1.003 173.511 174.700 -0.311 0.000 1.055 36 T CA -0.759 61.353 62.100 0.020 0.000 1.009 36 T CB 1.554 70.444 68.868 0.037 0.000 1.118 36 T HN 1.716 nan 8.240 nan 0.000 0.497 37 V N 1.726 121.369 119.914 -0.450 0.000 2.823 37 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 37 V C -0.164 175.749 176.094 -0.302 0.000 1.072 37 V CA -0.701 61.201 62.300 -0.663 0.000 0.937 37 V CB 2.506 33.582 31.823 -1.245 0.000 1.013 37 V HN 1.318 nan 8.190 nan 0.000 0.430 38 S N 3.278 118.860 115.700 -0.196 0.000 2.565 38 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 38 S C -0.516 174.113 174.600 0.048 0.000 1.326 38 S CA -0.501 57.700 58.200 0.002 0.000 1.045 38 S CB 1.084 64.359 63.200 0.126 0.000 0.918 38 S HN 0.842 nan 8.310 nan 0.000 0.505 39 D N 1.069 121.528 120.400 0.099 0.000 2.392 39 D HA 0.459 5.099 4.640 -0.000 0.000 0.228 39 D C -0.525 175.900 176.300 0.210 0.000 1.074 39 D CA -0.381 53.690 54.000 0.118 0.000 0.838 39 D CB 0.284 41.170 40.800 0.144 0.000 1.067 39 D HN 0.846 nan 8.370 nan 0.000 0.511 40 H N 0.633 119.741 119.070 0.063 0.000 2.980 40 H HA 0.357 4.913 4.556 -0.000 0.000 0.367 40 H C -0.852 174.552 175.328 0.126 0.000 1.206 40 H CA -1.078 54.990 56.048 0.034 0.000 1.126 40 H CB 0.835 30.509 29.762 -0.146 0.000 1.838 40 H HN 0.298 nan 8.280 nan 0.000 0.552 41 F N 0.059 120.005 119.950 -0.007 0.000 2.500 41 F HA 0.288 4.815 4.527 -0.000 0.000 0.285 41 F C 0.182 175.991 175.800 0.016 0.000 1.088 41 F CA 0.272 58.254 58.000 -0.030 0.000 1.432 41 F CB 0.852 39.832 39.000 -0.034 0.000 1.131 41 F HN 0.473 nan 8.300 nan 0.000 0.582 42 Q N 3.386 123.335 119.800 0.248 0.000 2.348 42 Q HA 0.314 4.654 4.340 -0.000 0.000 0.265 42 Q C -2.436 173.567 176.000 0.006 0.000 0.998 42 Q CA -2.343 53.525 55.803 0.109 0.000 0.831 42 Q CB 1.524 30.310 28.738 0.080 0.000 1.251 42 Q HN 0.066 nan 8.270 nan 0.000 0.456 43 P HA -0.012 nan 4.420 nan 0.000 0.273 43 P C 0.100 177.170 177.300 -0.383 0.000 1.250 43 P CA -0.092 62.778 63.100 -0.383 0.000 0.793 43 P CB 0.592 32.212 31.700 -0.134 0.000 1.011 44 W N 0.112 121.254 121.300 -0.263 0.000 2.392 44 W HA -0.045 4.615 4.660 -0.000 0.000 0.279 44 W C 1.229 177.608 176.519 -0.234 0.000 1.225 44 W CA 0.423 57.629 57.345 -0.231 0.000 1.233 44 W CB -0.344 28.961 29.460 -0.258 0.000 1.122 44 W HN 0.138 nan 8.180 nan 0.000 0.561 45 R N -0.748 119.689 120.500 -0.104 0.000 2.711 45 R HA 0.237 4.577 4.340 -0.000 0.000 0.284 45 R C 0.316 176.581 176.300 -0.059 0.000 0.968 45 R CA -0.768 55.257 56.100 -0.126 0.000 0.924 45 R CB 1.456 31.581 30.300 -0.291 0.000 1.162 45 R HN -0.083 nan 8.270 nan 0.000 0.465 46 H N 1.631 120.644 119.070 -0.096 0.000 2.294 46 H HA -0.005 4.551 4.556 -0.000 0.000 0.306 46 H C 0.495 175.772 175.328 -0.085 0.000 1.065 46 H CA 2.048 58.048 56.048 -0.081 0.000 1.343 46 H CB 0.244 29.970 29.762 -0.061 0.000 1.396 46 H HN 0.609 nan 8.280 nan 0.000 0.506 47 Q N 0.583 120.369 119.800 -0.023 0.000 2.271 47 Q HA 0.379 4.719 4.340 -0.000 0.000 0.273 47 Q C 1.287 177.253 176.000 -0.057 0.000 1.051 47 Q CA 0.272 56.041 55.803 -0.057 0.000 0.901 47 Q CB -1.071 27.667 28.738 -0.000 0.000 1.174 47 Q HN 0.956 nan 8.270 nan 0.000 0.385 48 G N 1.519 110.259 108.800 -0.100 0.000 2.168 48 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.257 48 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.257 48 G C 0.695 175.534 174.900 -0.102 0.000 0.997 48 G CA 0.620 45.684 45.100 -0.060 0.000 0.708 48 G HN 1.805 nan 8.290 nan 0.000 0.520 49 G N -0.661 107.998 108.800 -0.235 0.000 2.395 49 G HA2 0.584 4.544 3.960 -0.000 0.000 0.283 49 G HA3 0.584 4.544 3.960 -0.000 0.000 0.283 49 G C -0.348 174.297 174.900 -0.425 0.000 1.178 49 G CA -0.405 44.574 45.100 -0.202 0.000 0.837 49 G HN 0.402 nan 8.290 nan 0.000 0.518 50 H N 0.062 119.158 119.070 0.044 0.000 2.834 50 H HA 0.679 5.235 4.556 -0.000 0.000 0.369 50 H C -0.389 175.001 175.328 0.102 0.000 1.174 50 H CA -0.352 55.720 56.048 0.039 0.000 1.165 50 H CB 2.509 32.300 29.762 0.050 0.000 1.820 50 H HN 0.646 nan 8.280 nan 0.000 0.558 51 A N 2.321 125.203 122.820 0.103 0.000 3.474 51 A HA 0.303 4.623 4.320 -0.000 0.000 0.251 51 A C -2.749 174.758 177.584 -0.128 0.000 1.062 51 A CA -1.055 50.882 52.037 -0.166 0.000 0.945 51 A CB -0.135 18.680 19.000 -0.307 0.000 1.296 51 A HN 0.262 nan 8.150 nan 0.000 0.592 52 P HA 0.185 nan 4.420 nan 0.000 0.268 52 P C -0.142 177.204 177.300 0.076 0.000 1.204 52 P CA -0.036 63.098 63.100 0.056 0.000 0.768 52 P CB 0.181 31.940 31.700 0.098 0.000 0.842 53 F N 3.079 123.026 119.950 -0.005 0.000 2.593 53 F HA -0.066 4.461 4.527 -0.000 0.000 0.393 53 F C 1.730 177.580 175.800 0.083 0.000 1.037 53 F CA 0.267 58.294 58.000 0.045 0.000 1.195 53 F CB 0.092 39.140 39.000 0.079 0.000 1.034 53 F HN 0.376 nan 8.300 nan 0.000 0.552 54 S N 5.660 121.160 115.700 -0.334 0.000 2.368 54 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 54 S C 1.904 176.327 174.600 -0.294 0.000 1.030 54 S CA 1.501 59.546 58.200 -0.258 0.000 0.999 54 S CB -0.647 62.436 63.200 -0.195 0.000 0.844 54 S HN 0.743 nan 8.310 nan 0.000 0.459 55 L N 1.126 121.871 121.223 -0.796 0.000 2.156 55 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 55 L C 2.820 179.538 176.870 -0.253 0.000 1.095 55 L CA 1.039 55.543 54.840 -0.559 0.000 0.770 55 L CB -0.834 40.831 42.059 -0.658 0.000 0.914 55 L HN 0.326 nan 8.230 nan 0.000 0.439 56 S N -0.912 114.710 115.700 -0.130 0.000 2.368 56 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 56 S C 0.739 175.379 174.600 0.066 0.000 1.029 56 S CA 0.489 58.748 58.200 0.099 0.000 0.988 56 S CB -0.220 63.151 63.200 0.285 0.000 0.838 56 S HN 0.451 nan 8.310 nan 0.000 0.462 60 A N 1.513 124.179 122.820 -0.258 0.000 1.855 60 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 60 A C 2.274 179.649 177.584 -0.349 0.000 1.191 60 A CA 1.981 53.882 52.037 -0.225 0.000 0.613 60 A CB -1.037 17.868 19.000 -0.159 0.000 0.829 60 A HN 0.315 nan 8.150 nan 0.000 0.442 61 V N 0.336 119.913 119.914 -0.561 0.000 2.252 61 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 61 V C 2.873 178.614 176.094 -0.588 0.000 1.056 61 V CA 2.087 64.008 62.300 -0.631 0.000 1.022 61 V CB -1.799 29.407 31.823 -1.028 0.000 0.641 61 V HN 0.625 nan 8.190 nan 0.000 0.445 62 G N -0.463 107.851 108.800 -0.810 0.000 2.574 62 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.220 62 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.220 62 G C 1.510 175.996 174.900 -0.690 0.000 1.173 62 G CA 1.446 45.804 45.100 -1.237 0.000 0.772 62 G HN 0.510 nan 8.290 nan 0.000 0.585 63 E N -0.020 119.985 120.200 -0.326 0.000 2.208 63 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 63 E C 2.588 179.155 176.600 -0.056 0.000 0.988 63 E CA 0.403 56.812 56.400 0.014 0.000 0.828 63 E CB -0.022 29.707 29.700 0.048 0.000 0.763 63 E HN 0.249 nan 8.360 nan 0.000 0.478 64 R N 0.027 120.443 120.500 -0.140 0.000 2.300 64 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 64 R C 0.414 176.644 176.300 -0.117 0.000 0.920 64 R CA 0.632 56.661 56.100 -0.117 0.000 1.046 64 R CB 0.080 30.297 30.300 -0.139 0.000 0.984 64 R HN 0.216 nan 8.270 nan 0.000 0.493 65 T N -2.882 111.587 114.554 -0.142 0.000 2.916 65 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 65 T C 0.464 175.119 174.700 -0.075 0.000 1.055 65 T CA -0.876 61.153 62.100 -0.118 0.000 1.009 65 T CB 2.122 70.895 68.868 -0.159 0.000 1.118 65 T HN -0.182 nan 8.240 nan 0.000 0.497 66 N N -0.412 118.260 118.700 -0.047 0.000 2.397 66 N HA 0.170 4.910 4.740 -0.000 0.000 0.190 66 N C 1.467 176.974 175.510 -0.005 0.000 1.099 66 N CA 0.037 53.077 53.050 -0.017 0.000 0.876 66 N CB 0.696 39.175 38.487 -0.013 0.000 1.143 66 N HN 0.596 nan 8.380 nan 0.000 0.468 67 R N 0.244 120.737 120.500 -0.012 0.000 2.276 67 R HA 0.322 4.662 4.340 -0.000 0.000 0.195 67 R C 0.111 176.420 176.300 0.015 0.000 0.908 67 R CA -0.101 56.003 56.100 0.007 0.000 1.083 67 R CB 0.427 30.733 30.300 0.010 0.000 1.182 67 R HN -0.034 nan 8.270 nan 0.000 0.608 68 L N 3.271 124.494 121.223 -0.001 0.000 2.615 68 L HA -0.067 4.273 4.340 -0.000 0.000 0.284 68 L C 0.097 176.992 176.870 0.041 0.000 1.237 68 L CA -0.137 54.719 54.840 0.025 0.000 0.905 68 L CB 0.027 42.085 42.059 -0.001 0.000 1.149 68 L HN 0.166 nan 8.230 nan 0.000 0.499 69 L N 5.542 126.833 121.223 0.113 0.000 2.410 69 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 69 L C -0.428 176.540 176.870 0.162 0.000 1.152 69 L CA 0.629 55.569 54.840 0.167 0.000 0.855 69 L CB 0.407 42.625 42.059 0.265 0.000 1.129 69 L HN 0.359 nan 8.230 nan 0.000 0.463 70 L N 5.435 126.692 121.223 0.057 0.000 2.362 70 L HA 0.972 5.312 4.340 -0.000 0.000 0.271 70 L C 0.299 176.941 176.870 -0.380 0.000 1.002 70 L CA -0.311 54.492 54.840 -0.063 0.000 0.818 70 L CB 1.841 43.788 42.059 -0.187 0.000 1.298 70 L HN 0.801 nan 8.230 nan 0.000 0.420 71 G N -0.050 108.408 108.800 -0.570 0.000 2.488 71 G HA2 0.493 4.453 3.960 -0.000 0.000 0.301 71 G HA3 0.493 4.453 3.960 -0.000 0.000 0.301 71 G C -1.196 173.403 174.900 -0.502 0.000 1.339 71 G CA -0.357 44.103 45.100 -1.067 0.000 0.803 71 G HN 0.509 nan 8.290 nan 0.000 0.482 72 T N -1.953 112.392 114.554 -0.349 0.000 2.882 72 T HA 0.635 4.984 4.350 -0.000 0.000 0.287 72 T C 0.037 174.731 174.700 -0.009 0.000 0.992 72 T CA -0.248 61.795 62.100 -0.094 0.000 1.076 72 T CB 1.696 70.575 68.868 0.017 0.000 0.961 72 T HN 1.177 nan 8.240 nan 0.000 0.490 73 S N 2.119 117.815 115.700 -0.007 0.000 2.312 73 S HA 0.544 5.014 4.470 -0.000 0.000 0.173 73 S C -0.519 174.099 174.600 0.030 0.000 1.488 73 S CA -0.667 57.552 58.200 0.032 0.000 1.239 73 S CB -0.675 62.526 63.200 0.001 0.000 1.215 73 S HN 0.955 nan 8.310 nan 0.000 0.438 74 V N 2.026 121.990 119.914 0.083 0.000 3.141 74 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 74 V C -0.635 175.532 176.094 0.121 0.000 1.157 74 V CA -1.197 61.165 62.300 0.104 0.000 1.041 74 V CB 1.858 33.764 31.823 0.138 0.000 1.071 74 V HN 0.605 nan 8.190 nan 0.000 0.441 75 L N 0.681 121.972 121.223 0.114 0.000 2.334 75 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 75 L C -0.084 176.896 176.870 0.184 0.000 1.014 75 L CA -0.112 54.817 54.840 0.149 0.000 0.815 75 L CB 2.281 44.374 42.059 0.056 0.000 1.268 75 L HN 0.906 nan 8.230 nan 0.000 0.428 76 T N 4.872 119.599 114.554 0.289 0.000 2.794 76 T HA 0.306 4.656 4.350 -0.000 0.000 0.304 76 T C -2.205 172.686 174.700 0.318 0.000 0.973 76 T CA -0.912 61.371 62.100 0.305 0.000 0.972 76 T CB 0.564 69.662 68.868 0.384 0.000 0.952 76 T HN 0.477 nan 8.240 nan 0.000 0.509 77 P HA 0.174 nan 4.420 nan 0.000 0.236 77 P C 0.724 177.985 177.300 -0.065 0.000 1.709 77 P CA -0.230 62.908 63.100 0.063 0.000 0.942 77 P CB -0.265 31.389 31.700 -0.076 0.000 1.615 78 T N -6.232 108.310 114.554 -0.021 0.000 2.993 78 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 78 T C 0.773 175.239 174.700 -0.389 0.000 0.939 78 T CA 0.029 61.975 62.100 -0.256 0.000 0.886 78 T CB -0.277 68.339 68.868 -0.420 0.000 1.209 78 T HN -0.109 nan 8.240 nan 0.000 0.518 79 F N 1.994 122.046 119.950 0.170 0.000 2.060 79 F HA 0.417 4.944 4.527 -0.000 0.000 0.218 79 F C 2.492 178.367 175.800 0.125 0.000 1.186 79 F CA -0.426 57.679 58.000 0.174 0.000 1.281 79 F CB -0.169 38.917 39.000 0.142 0.000 1.741 79 F HN -0.140 nan 8.300 nan 0.000 0.359 80 R N 0.230 120.860 120.500 0.216 0.000 2.152 80 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 80 R C -0.477 175.770 176.300 -0.088 0.000 1.117 80 R CA 1.238 57.316 56.100 -0.037 0.000 0.981 80 R CB -1.046 29.098 30.300 -0.261 0.000 0.870 80 R HN 0.259 nan 8.270 nan 0.000 0.451 81 Y N 2.034 122.423 120.300 0.147 0.000 2.327 81 Y HA 0.211 4.761 4.550 -0.000 0.000 0.336 81 Y C 0.220 176.152 175.900 0.052 0.000 1.035 81 Y CA -1.849 56.317 58.100 0.110 0.000 1.165 81 Y CB 0.679 39.207 38.460 0.114 0.000 1.181 81 Y HN 0.010 nan 8.280 nan 0.000 0.494 82 N N 6.131 124.964 118.700 0.221 0.000 2.440 82 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 82 N C -1.671 173.847 175.510 0.014 0.000 1.239 82 N CA -1.036 52.074 53.050 0.100 0.000 0.909 82 N CB 1.174 39.720 38.487 0.098 0.000 1.066 82 N HN 0.356 nan 8.380 nan 0.000 0.474 83 P HA -0.140 nan 4.420 nan 0.000 0.218 83 P C 0.831 178.003 177.300 -0.212 0.000 1.148 83 P CA 1.108 64.051 63.100 -0.262 0.000 0.822 83 P CB 0.157 31.541 31.700 -0.527 0.000 0.784 84 A N -0.009 122.716 122.820 -0.157 0.000 1.902 84 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 84 A C 2.472 180.041 177.584 -0.025 0.000 1.181 84 A CA 1.891 53.861 52.037 -0.113 0.000 0.623 84 A CB -1.615 17.348 19.000 -0.063 0.000 0.818 84 A HN 0.074 nan 8.150 nan 0.000 0.443 85 V N 0.548 120.478 119.914 0.028 0.000 2.358 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 85 V C 2.426 178.589 176.094 0.114 0.000 1.047 85 V CA 1.582 63.936 62.300 0.090 0.000 1.035 85 V CB -0.676 31.225 31.823 0.130 0.000 0.658 85 V HN 0.496 nan 8.190 nan 0.000 0.452 86 I N 0.900 121.518 120.570 0.079 0.000 2.208 86 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 86 I C 2.715 178.971 176.117 0.232 0.000 1.097 86 I CA 2.035 63.402 61.300 0.112 0.000 1.363 86 I CB -1.682 36.301 38.000 -0.029 0.000 1.051 86 I HN 0.318 nan 8.210 nan 0.000 0.413 87 A N -0.037 122.837 122.820 0.090 0.000 1.902 87 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 87 A C 2.367 180.214 177.584 0.439 0.000 1.181 87 A CA 1.890 54.038 52.037 0.185 0.000 0.623 87 A CB -0.730 18.047 19.000 -0.371 0.000 0.818 87 A HN 0.549 nan 8.150 nan 0.000 0.443 88 Q N -0.642 119.301 119.800 0.238 0.000 2.020 88 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 88 Q C 2.275 178.407 176.000 0.220 0.000 0.982 88 Q CA 1.627 57.560 55.803 0.217 0.000 0.838 88 Q CB -0.344 28.483 28.738 0.147 0.000 0.899 88 Q HN 0.601 nan 8.270 nan 0.000 0.423 89 A N -0.043 122.905 122.820 0.213 0.000 1.877 89 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 89 A C 1.784 179.407 177.584 0.065 0.000 1.186 89 A CA 1.334 53.445 52.037 0.123 0.000 0.620 89 A CB -0.947 18.117 19.000 0.107 0.000 0.822 89 A HN 0.496 nan 8.150 nan 0.000 0.443 90 F N -0.134 119.885 119.950 0.116 0.000 2.325 90 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 90 F C 2.699 178.502 175.800 0.004 0.000 1.090 90 F CA 0.748 58.786 58.000 0.063 0.000 1.392 90 F CB -0.100 38.959 39.000 0.099 0.000 1.053 90 F HN 0.269 nan 8.300 nan 0.000 0.521 91 A N -0.529 122.445 122.820 0.256 0.000 1.902 91 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 91 A C 1.640 179.250 177.584 0.043 0.000 1.181 91 A CA 1.468 53.566 52.037 0.103 0.000 0.623 91 A CB -1.092 18.062 19.000 0.258 0.000 0.818 91 A HN 0.225 nan 8.150 nan 0.000 0.443 95 C N 1.226 120.464 119.300 -0.104 0.000 2.453 95 C HA 0.152 4.612 4.460 -0.000 0.000 0.277 95 C C 2.752 177.605 174.990 -0.228 0.000 1.262 95 C CA 1.193 60.136 59.018 -0.125 0.000 1.718 95 C CB -1.089 26.596 27.740 -0.091 0.000 2.031 95 C HN 0.461 nan 8.230 nan 0.000 0.480 96 L N -1.087 119.892 121.223 -0.407 0.000 2.083 96 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 96 L C 0.278 176.544 176.870 -1.005 0.000 1.083 96 L CA 1.497 55.846 54.840 -0.819 0.000 0.752 96 L CB -0.349 40.957 42.059 -1.255 0.000 0.899 96 L HN 0.435 nan 8.230 nan 0.000 0.433 97 Y N -1.501 118.761 120.300 -0.062 0.000 2.658 97 Y HA 0.365 4.915 4.550 -0.000 0.000 0.362 97 Y C -2.337 173.538 175.900 -0.041 0.000 1.017 97 Y CA -3.720 54.344 58.100 -0.060 0.000 1.134 97 Y CB -0.414 37.995 38.460 -0.085 0.000 1.144 97 Y HN -0.115 nan 8.280 nan 0.000 0.655 98 P HA -0.015 nan 4.420 nan 0.000 0.261 98 P C -0.047 177.277 177.300 0.040 0.000 1.183 98 P CA 0.925 64.030 63.100 0.009 0.000 0.761 98 P CB 0.259 31.955 31.700 -0.007 0.000 0.785 99 N N 1.114 119.837 118.700 0.038 0.000 2.778 99 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 99 N C 0.212 175.773 175.510 0.085 0.000 1.069 99 N CA 0.582 53.665 53.050 0.056 0.000 0.831 99 N CB -1.105 37.410 38.487 0.047 0.000 1.142 99 N HN 0.506 nan 8.380 nan 0.000 0.573 100 R N 0.036 120.592 120.500 0.094 0.000 2.596 100 R HA 0.330 4.670 4.340 -0.000 0.000 0.369 100 R C -0.943 175.415 176.300 0.098 0.000 1.042 100 R CA -0.040 56.122 56.100 0.103 0.000 1.120 100 R CB 1.267 31.620 30.300 0.087 0.000 1.353 100 R HN -0.035 nan 8.270 nan 0.000 0.564 101 V N 1.861 121.841 119.914 0.111 0.000 2.638 101 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 101 V C -0.855 175.337 176.094 0.164 0.000 1.052 101 V CA -0.933 61.413 62.300 0.076 0.000 0.885 101 V CB 1.676 33.532 31.823 0.055 0.000 0.999 101 V HN 0.182 nan 8.190 nan 0.000 0.424 102 F N 4.277 124.270 119.950 0.071 0.000 2.588 102 F HA 0.876 5.403 4.527 -0.000 0.000 0.314 102 F C -1.264 174.598 175.800 0.103 0.000 1.069 102 F CA -1.546 56.469 58.000 0.025 0.000 0.931 102 F CB 1.654 40.540 39.000 -0.190 0.000 1.260 102 F HN 0.368 nan 8.300 nan 0.000 0.465 103 L N 3.146 124.391 121.223 0.038 0.000 2.257 103 L HA 0.742 5.082 4.340 -0.000 0.000 0.290 103 L C -0.051 176.880 176.870 0.102 0.000 1.044 103 L CA -0.264 54.373 54.840 -0.339 0.000 0.810 103 L CB 0.638 42.312 42.059 -0.642 0.000 1.193 103 L HN 0.914 nan 8.230 nan 0.000 0.425 104 G N 5.504 114.349 108.800 0.076 0.000 2.335 104 G HA2 0.571 4.531 3.960 -0.000 0.000 0.314 104 G HA3 0.571 4.531 3.960 -0.000 0.000 0.314 104 G C -0.939 174.027 174.900 0.111 0.000 1.129 104 G CA -0.252 44.990 45.100 0.236 0.000 0.912 104 G HN 0.776 nan 8.290 nan 0.000 0.443 105 V N 0.988 120.991 119.914 0.148 0.000 2.864 105 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 105 V C 0.362 176.567 176.094 0.185 0.000 1.073 105 V CA -0.305 62.075 62.300 0.134 0.000 0.956 105 V CB 1.561 33.453 31.823 0.115 0.000 1.023 105 V HN 1.035 nan 8.190 nan 0.000 0.435 106 G N 0.970 109.889 108.800 0.198 0.000 2.866 106 G HA2 0.557 4.517 3.960 -0.000 0.000 0.289 106 G HA3 0.557 4.517 3.960 -0.000 0.000 0.289 106 G C 0.339 175.389 174.900 0.248 0.000 1.396 106 G CA 0.149 45.391 45.100 0.237 0.000 0.848 106 G HN 1.207 nan 8.290 nan 0.000 0.515 107 T N -2.814 111.903 114.554 0.273 0.000 3.067 107 T HA 0.477 4.827 4.350 -0.000 0.000 0.257 107 T C 1.207 176.121 174.700 0.357 0.000 1.105 107 T CA 1.072 63.316 62.100 0.239 0.000 1.104 107 T CB -0.090 68.864 68.868 0.144 0.000 0.925 107 T HN 2.386 nan 8.240 nan 0.000 0.498 108 G N 0.501 109.562 108.800 0.435 0.000 2.539 108 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 108 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 108 G C -1.681 173.564 174.900 0.576 0.000 1.258 108 G CA -1.124 44.284 45.100 0.514 0.000 0.846 108 G HN 0.368 nan 8.290 nan 0.000 0.647 109 E N -0.185 120.176 120.200 0.269 0.000 2.238 109 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 109 E C 1.099 177.283 176.600 -0.693 0.000 0.887 109 E CA -0.025 56.372 56.400 -0.005 0.000 0.769 109 E CB 1.709 31.380 29.700 -0.049 0.000 1.187 109 E HN 1.191 nan 8.360 nan 0.000 0.416 110 A N 2.314 124.344 122.820 -1.318 0.000 1.972 110 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 110 A C 1.789 178.907 177.584 -0.778 0.000 1.169 110 A CA 1.112 52.103 52.037 -1.742 0.000 0.635 110 A CB -0.419 17.618 19.000 -1.606 0.000 0.810 110 A HN 0.598 nan 8.150 nan 0.000 0.446 111 L N 0.601 121.540 121.223 -0.473 0.000 2.043 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 111 L C 1.962 178.703 176.870 -0.215 0.000 1.075 111 L CA 2.163 56.839 54.840 -0.273 0.000 0.752 111 L CB -0.598 41.326 42.059 -0.225 0.000 0.891 111 L HN 0.413 nan 8.230 nan 0.000 0.432 112 N N -0.965 117.600 118.700 -0.225 0.000 2.300 112 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 112 N C 1.579 176.966 175.510 -0.206 0.000 1.016 112 N CA 0.992 53.972 53.050 -0.117 0.000 0.876 112 N CB -0.046 38.416 38.487 -0.042 0.000 0.979 112 N HN 0.432 nan 8.380 nan 0.000 0.432 113 E N 0.645 120.656 120.200 -0.314 0.000 2.140 113 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 113 E C 2.046 178.547 176.600 -0.165 0.000 0.973 113 E CA 0.161 56.405 56.400 -0.260 0.000 0.829 113 E CB -0.122 29.349 29.700 -0.382 0.000 0.781 113 E HN 0.248 nan 8.360 nan 0.000 0.466 114 I N 1.919 122.350 120.570 -0.231 0.000 2.252 114 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 114 I C 2.399 178.464 176.117 -0.086 0.000 1.102 114 I CA 1.129 62.372 61.300 -0.095 0.000 1.385 114 I CB -0.585 37.343 38.000 -0.120 0.000 1.064 114 I HN -0.021 nan 8.210 nan 0.000 0.414 115 A N -0.010 122.739 122.820 -0.118 0.000 1.986 115 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 115 A C 2.249 179.721 177.584 -0.187 0.000 1.171 115 A CA 2.417 54.402 52.037 -0.086 0.000 0.640 115 A CB -1.303 17.704 19.000 0.012 0.000 0.811 115 A HN 0.517 nan 8.150 nan 0.000 0.451 116 T N -5.015 109.357 114.554 -0.303 0.000 3.122 116 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 116 T C 1.101 175.692 174.700 -0.181 0.000 1.067 116 T CA 0.950 62.805 62.100 -0.408 0.000 0.966 116 T CB 0.419 68.912 68.868 -0.625 0.000 1.002 116 T HN 1.609 nan 8.240 nan 0.000 0.542 117 G N 0.182 108.934 108.800 -0.079 0.000 2.205 117 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.180 117 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.180 117 G C -0.110 174.812 174.900 0.037 0.000 1.004 117 G CA -0.300 44.787 45.100 -0.022 0.000 0.670 117 G HN 0.573 nan 8.290 nan 0.000 0.496 121 A N -0.024 122.922 122.820 0.209 0.000 2.477 121 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 121 A C 0.152 177.946 177.584 0.350 0.000 1.078 121 A CA -0.053 52.129 52.037 0.242 0.000 0.770 121 A CB -0.072 19.019 19.000 0.151 0.000 1.011 121 A HN 1.004 nan 8.150 nan 0.000 0.494 122 W N 4.927 126.280 121.300 0.089 0.000 2.469 122 W HA 0.284 4.944 4.660 -0.000 0.000 0.321 122 W C -2.418 174.084 176.519 -0.028 0.000 1.415 122 W CA -1.858 55.451 57.345 -0.060 0.000 1.308 122 W CB 0.337 29.736 29.460 -0.102 0.000 1.368 122 W HN 0.474 nan 8.180 nan 0.000 0.546 123 P HA 0.046 nan 4.420 nan 0.000 0.266 123 P C 0.008 176.985 177.300 -0.537 0.000 1.195 123 P CA 0.576 63.389 63.100 -0.477 0.000 0.768 123 P CB 0.390 31.833 31.700 -0.428 0.000 0.838 124 E N 1.901 121.971 120.200 -0.217 0.000 2.391 124 E HA 0.039 4.389 4.350 -0.000 0.000 0.255 124 E C 0.696 177.248 176.600 -0.080 0.000 1.187 124 E CA -0.246 56.098 56.400 -0.093 0.000 0.941 124 E CB -0.261 29.444 29.700 0.008 0.000 1.010 124 E HN 0.570 nan 8.360 nan 0.000 0.458 125 F N 1.257 121.142 119.950 -0.107 0.000 2.095 125 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 125 F C 2.773 178.567 175.800 -0.010 0.000 1.104 125 F CA 3.897 61.846 58.000 -0.086 0.000 1.232 125 F CB -0.537 38.410 39.000 -0.088 0.000 0.987 125 F HN 0.603 nan 8.300 nan 0.000 0.475 126 K N 0.477 120.908 120.400 0.053 0.000 2.113 126 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 126 K C 1.992 178.504 176.600 -0.147 0.000 1.047 126 K CA 2.035 58.314 56.287 -0.014 0.000 0.928 126 K CB -1.416 31.151 32.500 0.111 0.000 0.716 126 K HN 0.735 nan 8.250 nan 0.000 0.446 127 E N -0.229 119.883 120.200 -0.148 0.000 2.046 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 127 E C 2.385 178.780 176.600 -0.343 0.000 0.982 127 E CA 0.565 56.857 56.400 -0.180 0.000 0.800 127 E CB -0.011 29.624 29.700 -0.109 0.000 0.756 127 E HN 0.596 nan 8.360 nan 0.000 0.449 128 R N -0.300 119.997 120.500 -0.338 0.000 2.091 128 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 128 R C 2.380 178.497 176.300 -0.305 0.000 1.136 128 R CA 1.521 57.444 56.100 -0.295 0.000 0.959 128 R CB -0.533 29.626 30.300 -0.234 0.000 0.856 128 R HN 0.250 nan 8.270 nan 0.000 0.437 129 F N 1.561 121.087 119.950 -0.707 0.000 2.102 129 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 129 F C 2.239 177.778 175.800 -0.436 0.000 1.105 129 F CA 1.245 58.839 58.000 -0.677 0.000 1.239 129 F CB -0.745 37.604 39.000 -1.085 0.000 0.991 129 F HN -0.018 nan 8.300 nan 0.000 0.474 130 A N 0.354 122.887 122.820 -0.478 0.000 1.972 130 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 130 A C 2.376 179.767 177.584 -0.321 0.000 1.169 130 A CA 1.467 53.253 52.037 -0.419 0.000 0.635 130 A CB -0.653 18.244 19.000 -0.171 0.000 0.810 130 A HN 0.452 nan 8.150 nan 0.000 0.446 131 R N -1.224 118.980 120.500 -0.493 0.000 2.066 131 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 131 R C 2.119 178.318 176.300 -0.169 0.000 1.131 131 R CA 1.348 57.153 56.100 -0.491 0.000 0.955 131 R CB -0.540 29.330 30.300 -0.716 0.000 0.851 131 R HN 0.485 nan 8.270 nan 0.000 0.432 132 L N 1.457 122.560 121.223 -0.199 0.000 1.989 132 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 132 L C 2.122 178.924 176.870 -0.113 0.000 1.071 132 L CA 1.812 56.592 54.840 -0.099 0.000 0.749 132 L CB -0.352 41.716 42.059 0.015 0.000 0.890 132 L HN 0.026 nan 8.230 nan 0.000 0.431 133 R N -0.526 119.786 120.500 -0.314 0.000 2.083 133 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 133 R C 2.280 178.537 176.300 -0.073 0.000 1.137 133 R CA 1.800 57.688 56.100 -0.353 0.000 0.951 133 R CB -0.570 29.299 30.300 -0.718 0.000 0.851 133 R HN 0.585 nan 8.270 nan 0.000 0.434 134 E N 0.802 120.999 120.200 -0.005 0.000 2.058 134 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 134 E C 2.016 178.680 176.600 0.107 0.000 0.997 134 E CA 1.826 58.344 56.400 0.197 0.000 0.801 134 E CB 0.022 29.954 29.700 0.387 0.000 0.746 134 E HN 0.324 nan 8.360 nan 0.000 0.450 135 S N -0.343 115.332 115.700 -0.041 0.000 2.383 135 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 135 S C 2.111 176.559 174.600 -0.254 0.000 1.026 135 S CA 1.224 59.232 58.200 -0.319 0.000 0.981 135 S CB -0.445 62.481 63.200 -0.457 0.000 0.818 135 S HN 0.176 nan 8.310 nan 0.000 0.472 136 V N 2.384 122.239 119.914 -0.099 0.000 2.295 136 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 136 V C 2.991 179.037 176.094 -0.080 0.000 1.049 136 V CA 1.860 64.133 62.300 -0.045 0.000 1.024 136 V CB -1.724 30.182 31.823 0.138 0.000 0.648 136 V HN 0.663 nan 8.190 nan 0.000 0.447 137 G N -0.174 108.623 108.800 -0.006 0.000 2.440 137 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 137 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 137 G C 0.971 175.811 174.900 -0.100 0.000 1.154 137 G CA 0.940 46.054 45.100 0.024 0.000 0.767 137 G HN 0.454 nan 8.290 nan 0.000 0.552 141 Q N 1.089 120.825 119.800 -0.108 0.000 2.061 141 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 141 Q C 1.919 177.865 176.000 -0.090 0.000 0.984 141 Q CA 1.604 57.377 55.803 -0.050 0.000 0.846 141 Q CB 0.027 28.761 28.738 -0.008 0.000 0.902 141 Q HN 0.313 nan 8.270 nan 0.000 0.421 142 L N -0.560 120.524 121.223 -0.231 0.000 2.042 142 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 142 L C 2.144 178.968 176.870 -0.076 0.000 1.076 142 L CA 0.953 55.662 54.840 -0.218 0.000 0.749 142 L CB -0.462 41.390 42.059 -0.344 0.000 0.893 142 L HN 0.449 nan 8.230 nan 0.000 0.432 143 W N 0.500 121.789 121.300 -0.018 0.000 2.538 143 W HA -0.048 4.612 4.660 -0.000 0.000 0.254 143 W C 1.717 178.231 176.519 -0.008 0.000 1.249 143 W CA 0.115 57.457 57.345 -0.005 0.000 1.253 143 W CB -1.525 27.942 29.460 0.012 0.000 1.130 143 W HN 0.155 nan 8.180 nan 0.000 0.618 147 R N 0.972 121.436 120.500 -0.059 0.000 2.489 147 R HA 0.498 4.838 4.340 -0.000 0.000 0.287 147 R C -0.806 175.490 176.300 -0.007 0.000 1.053 147 R CA 0.053 56.130 56.100 -0.038 0.000 1.036 147 R CB 0.542 30.833 30.300 -0.014 0.000 0.966 147 R HN 0.158 nan 8.270 nan 0.000 0.432 148 V N 4.620 124.536 119.914 0.003 0.000 2.525 148 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 148 V C -1.198 174.934 176.094 0.063 0.000 1.034 148 V CA -0.831 61.487 62.300 0.030 0.000 0.863 148 V CB 2.122 33.951 31.823 0.009 0.000 0.999 148 V HN 0.837 nan 8.190 nan 0.000 0.423 149 D N 4.591 125.042 120.400 0.085 0.000 2.278 149 D HA 0.674 5.314 4.640 -0.000 0.000 0.245 149 D C -1.018 175.386 176.300 0.172 0.000 1.052 149 D CA -0.135 53.927 54.000 0.102 0.000 0.834 149 D CB 2.168 43.000 40.800 0.053 0.000 1.194 149 D HN 0.380 nan 8.370 nan 0.000 0.481 150 F N 1.532 121.480 119.950 -0.004 0.000 2.573 150 F HA 0.317 4.844 4.527 -0.000 0.000 0.316 150 F C -1.497 174.305 175.800 0.002 0.000 1.148 150 F CA -0.788 57.211 58.000 -0.001 0.000 0.940 150 F CB 2.007 41.008 39.000 0.003 0.000 1.214 150 F HN 0.161 nan 8.300 nan 0.000 0.448 151 D N 4.254 124.529 120.400 -0.208 0.000 2.405 151 D HA 0.389 5.029 4.640 -0.000 0.000 0.264 151 D C -0.048 176.085 176.300 -0.279 0.000 1.240 151 D CA -0.016 53.905 54.000 -0.131 0.000 0.893 151 D CB 0.758 41.496 40.800 -0.103 0.000 1.198 151 D HN 0.710 nan 8.370 nan 0.000 0.514 152 G N 0.907 109.595 108.800 -0.187 0.000 2.537 152 G HA2 0.171 4.130 3.960 -0.000 0.000 0.297 152 G HA3 0.171 4.130 3.960 -0.000 0.000 0.297 152 G C 0.588 175.380 174.900 -0.181 0.000 1.310 152 G CA -0.453 44.538 45.100 -0.182 0.000 1.027 152 G HN 0.239 nan 8.290 nan 0.000 0.505 153 D N -1.562 118.662 120.400 -0.294 0.000 2.269 153 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 153 D C 1.135 176.898 176.300 -0.894 0.000 0.963 153 D CA 1.417 55.048 54.000 -0.614 0.000 0.864 153 D CB 0.117 40.419 40.800 -0.831 0.000 0.936 153 D HN 0.447 nan 8.370 nan 0.000 0.505 154 Y N -2.727 117.363 120.300 -0.350 0.000 2.441 154 Y HA 0.271 4.821 4.550 -0.000 0.000 0.266 154 Y C -0.341 175.053 175.900 -0.844 0.000 1.093 154 Y CA -0.473 57.195 58.100 -0.719 0.000 1.246 154 Y CB 0.499 38.273 38.460 -1.144 0.000 1.262 154 Y HN -0.212 nan 8.280 nan 0.000 0.518 155 Y N 0.554 120.986 120.300 0.221 0.000 2.462 155 Y HA 0.704 5.254 4.550 -0.000 0.000 0.346 155 Y C -0.217 175.853 175.900 0.284 0.000 0.976 155 Y CA -1.988 56.227 58.100 0.191 0.000 1.044 155 Y CB 1.559 40.073 38.460 0.090 0.000 1.230 155 Y HN -0.287 nan 8.280 nan 0.000 0.455 156 R N 2.572 123.272 120.500 0.333 0.000 2.686 156 R HA 0.833 5.173 4.340 -0.000 0.000 0.286 156 R C -1.683 174.733 176.300 0.193 0.000 0.969 156 R CA -0.965 55.298 56.100 0.271 0.000 0.898 156 R CB 2.413 32.801 30.300 0.147 0.000 1.183 156 R HN 0.631 nan 8.270 nan 0.000 0.456 157 L N 1.698 123.043 121.223 0.203 0.000 2.409 157 L HA 0.536 4.876 4.340 -0.000 0.000 0.262 157 L C -0.971 175.963 176.870 0.107 0.000 0.992 157 L CA -1.020 53.888 54.840 0.113 0.000 0.817 157 L CB 2.331 44.430 42.059 0.066 0.000 1.350 157 L HN 0.372 nan 8.230 nan 0.000 0.411 158 K N 1.251 121.694 120.400 0.072 0.000 2.604 158 K HA 0.573 4.893 4.320 -0.000 0.000 0.247 158 K C 0.193 176.824 176.600 0.052 0.000 0.956 158 K CA 0.184 56.507 56.287 0.060 0.000 0.896 158 K CB 1.402 33.932 32.500 0.050 0.000 1.131 158 K HN 0.678 nan 8.250 nan 0.000 0.440 159 G N 2.643 111.471 108.800 0.048 0.000 2.305 159 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.287 159 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.287 159 G C 0.064 174.992 174.900 0.047 0.000 1.036 159 G CA 0.370 45.496 45.100 0.043 0.000 0.887 159 G HN 0.876 nan 8.290 nan 0.000 0.505 160 A N -0.359 122.482 122.820 0.035 0.000 2.309 160 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 160 A C 0.452 178.027 177.584 -0.015 0.000 1.165 160 A CA 0.359 52.414 52.037 0.031 0.000 0.821 160 A CB 1.207 20.218 19.000 0.019 0.000 1.102 160 A HN 0.969 nan 8.150 nan 0.000 0.500 161 S N 1.426 117.111 115.700 -0.025 0.000 2.536 161 S HA 0.573 5.043 4.470 -0.000 0.000 0.287 161 S C -0.706 173.802 174.600 -0.153 0.000 1.101 161 S CA -0.476 57.600 58.200 -0.206 0.000 0.950 161 S CB 1.149 64.025 63.200 -0.541 0.000 1.056 161 S HN 0.540 nan 8.310 nan 0.000 0.481 162 I N 3.176 123.655 120.570 -0.151 0.000 2.321 162 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 162 I C -0.102 175.951 176.117 -0.106 0.000 0.998 162 I CA -0.235 61.067 61.300 0.003 0.000 1.227 162 I CB 0.731 38.800 38.000 0.115 0.000 1.368 162 I HN 0.790 nan 8.210 nan 0.000 0.466 163 Y N 2.797 123.136 120.300 0.065 0.000 2.448 163 Y HA 0.071 4.621 4.550 -0.000 0.000 0.289 163 Y C 0.464 176.393 175.900 0.048 0.000 1.114 163 Y CA 0.506 58.636 58.100 0.050 0.000 1.235 163 Y CB 0.470 38.952 38.460 0.037 0.000 1.045 163 Y HN 0.423 nan 8.280 nan 0.000 0.554 164 D N 0.557 121.066 120.400 0.182 0.000 2.420 164 D HA 0.277 4.917 4.640 -0.000 0.000 0.255 164 D C -1.278 175.078 176.300 0.093 0.000 1.185 164 D CA 0.058 54.127 54.000 0.114 0.000 0.904 164 D CB 2.166 43.023 40.800 0.095 0.000 1.102 164 D HN -0.131 nan 8.370 nan 0.000 0.534 165 V N 2.856 122.811 119.914 0.070 0.000 2.604 165 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 165 V C -2.461 173.634 176.094 0.002 0.000 1.043 165 V CA -1.934 60.397 62.300 0.050 0.000 0.888 165 V CB 2.331 34.219 31.823 0.108 0.000 0.995 165 V HN 0.224 nan 8.190 nan 0.000 0.429 166 P HA 0.312 nan 4.420 nan 0.000 0.272 166 P C 0.606 177.887 177.300 -0.032 0.000 1.223 166 P CA 0.729 63.803 63.100 -0.044 0.000 0.784 166 P CB 0.730 32.388 31.700 -0.069 0.000 0.923 167 D N 1.485 121.875 120.400 -0.018 0.000 2.149 167 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 167 D C 1.954 178.249 176.300 -0.009 0.000 0.990 167 D CA 1.680 55.676 54.000 -0.007 0.000 0.839 167 D CB -1.039 39.760 40.800 -0.002 0.000 0.948 167 D HN 0.588 nan 8.370 nan 0.000 0.460 168 G N -1.103 107.687 108.800 -0.017 0.000 2.848 168 G HA2 0.424 4.384 3.960 -0.000 0.000 0.208 168 G HA3 0.424 4.384 3.960 -0.000 0.000 0.208 168 G C 1.276 176.150 174.900 -0.043 0.000 1.152 168 G CA 0.801 45.892 45.100 -0.015 0.000 0.789 168 G HN 1.393 nan 8.290 nan 0.000 0.531 169 G N -1.100 107.651 108.800 -0.082 0.000 2.645 169 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.246 169 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.246 169 G C -0.397 174.316 174.900 -0.313 0.000 1.322 169 G CA -0.136 44.856 45.100 -0.179 0.000 0.898 169 G HN 0.894 nan 8.290 nan 0.000 0.573 170 V N 2.283 121.841 119.914 -0.593 0.000 2.304 170 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 170 V C -1.917 173.984 176.094 -0.321 0.000 1.018 170 V CA -1.028 60.890 62.300 -0.636 0.000 0.814 170 V CB 1.591 32.597 31.823 -1.361 0.000 1.021 170 V HN 0.646 nan 8.190 nan 0.000 0.440 171 P HA 0.133 nan 4.420 nan 0.000 0.267 171 P C -0.496 176.965 177.300 0.268 0.000 1.205 171 P CA 0.130 63.321 63.100 0.152 0.000 0.765 171 P CB 0.672 32.547 31.700 0.292 0.000 0.828 172 V N 5.386 125.447 119.914 0.246 0.000 2.370 172 V HA 0.226 4.346 4.120 -0.000 0.000 0.279 172 V C -0.418 175.853 176.094 0.296 0.000 1.029 172 V CA -0.374 62.097 62.300 0.285 0.000 0.870 172 V CB 0.116 32.082 31.823 0.238 0.000 0.984 172 V HN 0.371 nan 8.190 nan 0.000 0.451 173 Y N 4.761 125.119 120.300 0.096 0.000 2.331 173 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 173 Y C 0.200 176.146 175.900 0.077 0.000 0.992 173 Y CA -1.252 56.864 58.100 0.025 0.000 1.121 173 Y CB 1.490 39.894 38.460 -0.093 0.000 1.184 173 Y HN 0.474 nan 8.280 nan 0.000 0.469 174 I N 3.690 124.369 120.570 0.182 0.000 2.312 174 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 174 I C 0.144 176.398 176.117 0.229 0.000 1.008 174 I CA -0.620 60.806 61.300 0.211 0.000 1.226 174 I CB 0.936 39.032 38.000 0.161 0.000 1.371 174 I HN 0.681 nan 8.210 nan 0.000 0.468 175 A N 5.541 128.481 122.820 0.201 0.000 2.354 175 A HA 0.839 5.159 4.320 -0.000 0.000 0.269 175 A C -0.058 177.657 177.584 0.220 0.000 1.109 175 A CA -0.203 51.918 52.037 0.140 0.000 0.800 175 A CB 0.546 19.620 19.000 0.124 0.000 1.045 175 A HN 0.822 nan 8.150 nan 0.000 0.489 176 A N 1.088 124.036 122.820 0.213 0.000 2.520 176 A HA 0.659 4.978 4.320 -0.000 0.000 0.298 176 A C 0.511 178.205 177.584 0.185 0.000 1.051 176 A CA 0.014 52.202 52.037 0.252 0.000 0.690 176 A CB 1.213 20.429 19.000 0.360 0.000 1.281 176 A HN 1.600 nan 8.150 nan 0.000 0.402 177 G N 0.316 109.187 108.800 0.119 0.000 2.939 177 G HA2 0.490 4.449 3.960 -0.000 0.000 0.216 177 G HA3 0.490 4.449 3.960 -0.000 0.000 0.216 177 G C 0.531 175.424 174.900 -0.012 0.000 1.125 177 G CA 0.756 45.892 45.100 0.062 0.000 0.766 177 G HN 1.493 nan 8.290 nan 0.000 0.541 178 G N -0.832 107.948 108.800 -0.034 0.000 2.721 178 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 178 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 178 G C -2.324 172.529 174.900 -0.078 0.000 1.383 178 G CA -0.626 44.419 45.100 -0.091 0.000 0.788 178 G HN -0.180 nan 8.290 nan 0.000 0.500 179 P HA -0.065 nan 4.420 nan 0.000 0.216 179 P C 2.023 179.284 177.300 -0.064 0.000 1.150 179 P CA 2.304 65.357 63.100 -0.078 0.000 0.843 179 P CB 0.213 31.865 31.700 -0.080 0.000 0.787 180 A N -0.758 121.998 122.820 -0.107 0.000 1.873 180 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 180 A C 2.275 179.781 177.584 -0.131 0.000 1.186 180 A CA 1.818 53.800 52.037 -0.091 0.000 0.616 180 A CB -1.561 17.357 19.000 -0.137 0.000 0.823 180 A HN 0.045 nan 8.150 nan 0.000 0.442 181 V N -0.130 119.652 119.914 -0.222 0.000 2.548 181 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 181 V C 2.947 179.139 176.094 0.162 0.000 1.055 181 V CA 1.526 63.776 62.300 -0.082 0.000 1.065 181 V CB -1.182 30.633 31.823 -0.013 0.000 0.681 181 V HN 0.588 nan 8.190 nan 0.000 0.462 182 A N 0.242 123.103 122.820 0.069 0.000 1.902 182 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 182 A C 2.331 179.869 177.584 -0.078 0.000 1.181 182 A CA 2.193 54.212 52.037 -0.031 0.000 0.623 182 A CB -0.447 18.479 19.000 -0.123 0.000 0.818 182 A HN 0.516 nan 8.150 nan 0.000 0.443 183 K N -1.616 118.787 120.400 0.006 0.000 2.026 183 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 183 K C 1.953 178.631 176.600 0.129 0.000 1.048 183 K CA 1.813 58.126 56.287 0.042 0.000 0.929 183 K CB -0.439 32.105 32.500 0.073 0.000 0.713 183 K HN 0.509 nan 8.250 nan 0.000 0.439 184 Y N 0.951 121.338 120.300 0.145 0.000 2.165 184 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 184 Y C 1.890 177.871 175.900 0.135 0.000 1.155 184 Y CA 1.461 59.686 58.100 0.207 0.000 1.164 184 Y CB -0.735 37.994 38.460 0.449 0.000 0.978 184 Y HN 0.157 nan 8.280 nan 0.000 0.513 185 A N 0.184 122.950 122.820 -0.090 0.000 1.933 185 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 185 A C 2.524 180.001 177.584 -0.179 0.000 1.175 185 A CA 1.742 53.675 52.037 -0.174 0.000 0.628 185 A CB -1.657 17.381 19.000 0.062 0.000 0.814 185 A HN 0.605 nan 8.150 nan 0.000 0.444 186 G N -0.659 108.053 108.800 -0.146 0.000 2.402 186 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 186 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 186 G C 1.771 176.617 174.900 -0.089 0.000 1.162 186 G CA 0.862 45.888 45.100 -0.125 0.000 0.777 186 G HN 0.563 nan 8.290 nan 0.000 0.539 187 R N 0.228 120.690 120.500 -0.063 0.000 2.066 187 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 187 R C 2.511 178.774 176.300 -0.062 0.000 1.131 187 R CA 1.528 57.613 56.100 -0.025 0.000 0.955 187 R CB -0.142 30.197 30.300 0.065 0.000 0.851 187 R HN 0.366 nan 8.270 nan 0.000 0.432 188 A N -0.280 122.434 122.820 -0.177 0.000 2.312 188 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 188 A C 0.809 178.279 177.584 -0.190 0.000 1.256 188 A CA 0.156 52.089 52.037 -0.173 0.000 0.966 188 A CB 0.653 19.553 19.000 -0.166 0.000 1.053 188 A HN 0.290 nan 8.150 nan 0.000 0.510 189 G N -0.192 108.464 108.800 -0.241 0.000 2.372 189 G HA2 0.404 4.364 3.960 -0.000 0.000 0.283 189 G HA3 0.404 4.364 3.960 -0.000 0.000 0.283 189 G C -0.168 174.643 174.900 -0.149 0.000 1.177 189 G CA -0.128 44.868 45.100 -0.173 0.000 0.842 189 G HN 0.126 nan 8.290 nan 0.000 0.503 190 D N 1.120 121.436 120.400 -0.139 0.000 2.219 190 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 190 D C 1.312 177.330 176.300 -0.470 0.000 0.970 190 D CA 1.303 55.185 54.000 -0.196 0.000 0.851 190 D CB 0.534 41.283 40.800 -0.085 0.000 0.943 190 D HN 0.498 nan 8.370 nan 0.000 0.488 191 G N -0.253 108.126 108.800 -0.703 0.000 2.690 191 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 191 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 191 G C -1.974 172.698 174.900 -0.380 0.000 1.403 191 G CA -0.715 43.733 45.100 -1.087 0.000 0.864 191 G HN 0.002 nan 8.290 nan 0.000 0.480 192 F N 1.102 120.852 119.950 -0.333 0.000 2.507 192 F HA 0.797 5.324 4.527 -0.000 0.000 0.325 192 F C -0.887 174.911 175.800 -0.003 0.000 1.116 192 F CA -1.674 56.265 58.000 -0.103 0.000 0.930 192 F CB 1.415 40.371 39.000 -0.073 0.000 1.146 192 F HN 0.337 nan 8.300 nan 0.000 0.447 193 I N 6.156 126.436 120.570 -0.484 0.000 2.493 193 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 193 I C -0.489 175.153 176.117 -0.791 0.000 0.998 193 I CA -0.675 60.305 61.300 -0.534 0.000 1.137 193 I CB 1.518 39.427 38.000 -0.153 0.000 1.310 193 I HN 0.911 nan 8.210 nan 0.000 0.445 194 C N 1.706 120.638 119.300 -0.614 0.000 3.318 194 C HA 0.919 5.379 4.460 -0.000 0.000 0.329 194 C C -0.005 174.880 174.990 -0.174 0.000 1.449 194 C CA -0.610 58.233 59.018 -0.291 0.000 1.397 194 C CB 1.380 29.046 27.740 -0.123 0.000 1.810 194 C HN 0.833 nan 8.230 nan 0.000 0.449 195 T N -0.639 113.881 114.554 -0.057 0.000 2.908 195 T HA 0.746 5.095 4.350 -0.000 0.000 0.290 195 T C 0.002 174.655 174.700 -0.077 0.000 1.034 195 T CA 0.246 62.267 62.100 -0.132 0.000 1.010 195 T CB 1.329 70.115 68.868 -0.136 0.000 1.068 195 T HN 1.775 nan 8.240 nan 0.000 0.481 196 S N 0.534 116.053 115.700 -0.302 0.000 2.661 196 S HA 0.597 5.067 4.470 -0.000 0.000 0.265 196 S C 1.467 176.033 174.600 -0.057 0.000 1.225 196 S CA 0.061 58.047 58.200 -0.356 0.000 0.986 196 S CB -0.033 62.705 63.200 -0.769 0.000 1.008 196 S HN 2.487 nan 8.310 nan 0.000 0.565 197 G N 0.274 109.163 108.800 0.149 0.000 2.143 197 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 197 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 197 G C 0.317 175.327 174.900 0.183 0.000 0.981 197 G CA 0.498 45.684 45.100 0.142 0.000 0.665 197 G HN 0.723 nan 8.290 nan 0.000 0.528 198 K N 0.335 120.929 120.400 0.323 0.000 2.397 198 K HA 0.475 4.795 4.320 -0.000 0.000 0.202 198 K C 1.063 177.735 176.600 0.120 0.000 1.022 198 K CA 0.323 56.702 56.287 0.153 0.000 1.141 198 K CB 0.624 33.149 32.500 0.042 0.000 0.857 198 K HN 1.483 nan 8.250 nan 0.000 0.514 199 G N 1.955 110.917 108.800 0.270 0.000 2.907 199 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 199 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 199 G C 0.244 175.209 174.900 0.108 0.000 1.115 199 G CA -0.329 44.860 45.100 0.149 0.000 0.760 199 G HN 0.260 nan 8.290 nan 0.000 0.620 200 E N 0.884 121.074 120.200 -0.017 0.000 2.086 200 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 200 E C 2.612 178.958 176.600 -0.423 0.000 1.012 200 E CA 3.027 59.174 56.400 -0.423 0.000 0.812 200 E CB -0.105 29.331 29.700 -0.440 0.000 0.743 200 E HN 1.100 nan 8.360 nan 0.000 0.453 201 E N 0.755 120.792 120.200 -0.271 0.000 2.204 201 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 201 E C 1.833 178.275 176.600 -0.263 0.000 0.990 201 E CA 1.257 57.510 56.400 -0.245 0.000 0.821 201 E CB -0.835 28.766 29.700 -0.166 0.000 0.750 201 E HN 0.304 nan 8.360 nan 0.000 0.477 202 L N -0.396 120.617 121.223 -0.349 0.000 2.017 202 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 202 L C 2.450 179.041 176.870 -0.465 0.000 1.073 202 L CA 2.086 56.642 54.840 -0.474 0.000 0.745 202 L CB -0.622 41.016 42.059 -0.702 0.000 0.894 202 L HN 0.497 nan 8.230 nan 0.000 0.432 203 Y N -0.806 119.455 120.300 -0.065 0.000 2.184 203 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 203 Y C 2.777 178.617 175.900 -0.099 0.000 1.129 203 Y CA 1.488 59.596 58.100 0.014 0.000 1.144 203 Y CB -1.563 37.008 38.460 0.184 0.000 0.995 203 Y HN 0.331 nan 8.280 nan 0.000 0.513 204 T N -2.354 112.089 114.554 -0.185 0.000 3.014 204 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 204 T C 1.319 175.930 174.700 -0.149 0.000 1.078 204 T CA 1.288 63.251 62.100 -0.229 0.000 1.135 204 T CB -0.099 68.478 68.868 -0.485 0.000 0.895 204 T HN 0.414 nan 8.240 nan 0.000 0.480 205 E N 0.338 120.443 120.200 -0.158 0.000 2.372 205 E HA 0.197 4.547 4.350 -0.000 0.000 0.201 205 E C 1.879 178.418 176.600 -0.101 0.000 0.938 205 E CA 0.168 56.496 56.400 -0.120 0.000 0.944 205 E CB 0.461 30.087 29.700 -0.124 0.000 0.937 205 E HN 0.453 nan 8.360 nan 0.000 0.495 206 K N 0.036 120.368 120.400 -0.113 0.000 2.312 206 K HA 0.234 4.554 4.320 -0.000 0.000 0.206 206 K C 0.977 177.528 176.600 -0.082 0.000 1.121 206 K CA 0.021 56.248 56.287 -0.101 0.000 0.923 206 K CB 0.569 32.996 32.500 -0.122 0.000 1.162 206 K HN -0.100 nan 8.250 nan 0.000 0.478 210 A N 0.340 123.104 122.820 -0.094 0.000 1.933 210 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 210 A C 2.116 179.620 177.584 -0.134 0.000 1.175 210 A CA 2.179 54.159 52.037 -0.096 0.000 0.628 210 A CB -1.025 17.920 19.000 -0.091 0.000 0.814 210 A HN 0.069 nan 8.150 nan 0.000 0.444 211 V N -0.052 119.721 119.914 -0.235 0.000 2.295 211 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 211 V C 2.664 178.663 176.094 -0.158 0.000 1.049 211 V CA 2.255 64.381 62.300 -0.289 0.000 1.024 211 V CB -0.779 30.736 31.823 -0.514 0.000 0.648 211 V HN 0.533 nan 8.190 nan 0.000 0.447 212 R N -0.364 120.065 120.500 -0.119 0.000 2.083 212 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 212 R C 2.399 178.669 176.300 -0.050 0.000 1.137 212 R CA 1.937 57.996 56.100 -0.067 0.000 0.951 212 R CB -0.454 29.818 30.300 -0.046 0.000 0.851 212 R HN 0.597 nan 8.270 nan 0.000 0.434 213 E N -0.354 119.817 120.200 -0.048 0.000 2.086 213 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 213 E C 1.991 178.580 176.600 -0.019 0.000 1.012 213 E CA 1.608 57.991 56.400 -0.028 0.000 0.812 213 E CB -0.206 29.478 29.700 -0.026 0.000 0.743 213 E HN 0.491 nan 8.360 nan 0.000 0.453 214 G N 0.332 109.115 108.800 -0.028 0.000 2.402 214 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 214 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 214 G C 1.643 176.531 174.900 -0.020 0.000 1.162 214 G CA 0.916 46.009 45.100 -0.011 0.000 0.777 214 G HN 0.410 nan 8.290 nan 0.000 0.539 215 A N 1.287 124.082 122.820 -0.041 0.000 1.908 215 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 215 A C 2.812 180.385 177.584 -0.019 0.000 1.181 215 A CA 2.370 54.386 52.037 -0.035 0.000 0.627 215 A CB -0.815 18.158 19.000 -0.044 0.000 0.818 215 A HN 0.798 nan 8.150 nan 0.000 0.445 216 A N -0.208 122.602 122.820 -0.017 0.000 1.902 216 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 216 A C 2.479 180.063 177.584 -0.001 0.000 1.181 216 A CA 2.129 54.161 52.037 -0.008 0.000 0.623 216 A CB -0.977 18.018 19.000 -0.009 0.000 0.818 216 A HN 1.119 nan 8.150 nan 0.000 0.443 217 A N -0.756 122.066 122.820 0.003 0.000 2.015 217 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 217 A C 2.165 179.758 177.584 0.015 0.000 1.163 217 A CA 1.684 53.729 52.037 0.012 0.000 0.646 217 A CB -0.544 18.469 19.000 0.022 0.000 0.806 217 A HN 1.069 nan 8.150 nan 0.000 0.448 218 A N -1.819 121.007 122.820 0.010 0.000 2.308 218 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 218 A C 0.477 178.065 177.584 0.006 0.000 1.216 218 A CA 0.741 52.785 52.037 0.011 0.000 0.864 218 A CB 0.026 19.031 19.000 0.008 0.000 0.902 218 A HN 0.332 nan 8.150 nan 0.000 0.499 219 D N -0.794 119.608 120.400 0.003 0.000 2.981 219 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 219 D C 0.108 176.408 176.300 -0.000 0.000 1.151 219 D CA 1.044 55.045 54.000 0.002 0.000 0.827 219 D CB -0.978 39.825 40.800 0.006 0.000 1.101 219 D HN 0.674 nan 8.370 nan 0.000 0.426 220 R N -0.126 120.371 120.500 -0.005 0.000 2.856 220 R HA 0.594 4.934 4.340 -0.000 0.000 0.258 220 R C 0.318 176.611 176.300 -0.012 0.000 1.066 220 R CA -0.688 55.407 56.100 -0.009 0.000 1.045 220 R CB 1.426 31.717 30.300 -0.016 0.000 1.178 220 R HN 0.034 nan 8.270 nan 0.000 0.499 221 S N 0.295 115.989 115.700 -0.011 0.000 2.452 221 S HA 0.052 4.522 4.470 -0.000 0.000 0.284 221 S C 1.059 175.648 174.600 -0.018 0.000 1.171 221 S CA -0.750 57.444 58.200 -0.011 0.000 1.064 221 S CB 1.492 64.688 63.200 -0.005 0.000 0.967 221 S HN 0.474 nan 8.310 nan 0.000 0.484 222 V N 4.256 124.158 119.914 -0.020 0.000 2.568 222 V HA -0.144 3.975 4.120 -0.000 0.000 0.253 222 V C 1.828 177.913 176.094 -0.016 0.000 1.072 222 V CA 2.371 64.655 62.300 -0.026 0.000 1.084 222 V CB -0.602 31.205 31.823 -0.027 0.000 0.676 222 V HN 0.967 nan 8.190 nan 0.000 0.469 223 D N 0.131 120.527 120.400 -0.006 0.000 2.263 223 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 223 D C 1.829 178.127 176.300 -0.004 0.000 0.971 223 D CA 1.361 55.362 54.000 0.002 0.000 0.867 223 D CB -0.101 40.703 40.800 0.006 0.000 0.929 223 D HN 0.595 nan 8.370 nan 0.000 0.492 224 G N 0.337 109.129 108.800 -0.013 0.000 3.181 224 G HA2 0.181 4.141 3.960 -0.000 0.000 0.219 224 G HA3 0.181 4.141 3.960 -0.000 0.000 0.219 224 G C 0.595 175.470 174.900 -0.041 0.000 1.182 224 G CA -0.143 44.946 45.100 -0.019 0.000 0.791 224 G HN 0.132 nan 8.290 nan 0.000 0.537 225 I N 0.304 120.844 120.570 -0.050 0.000 2.406 225 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 225 I C -1.131 174.935 176.117 -0.086 0.000 0.999 225 I CA -1.013 60.229 61.300 -0.096 0.000 1.124 225 I CB 2.268 40.215 38.000 -0.089 0.000 1.289 225 I HN -0.210 nan 8.210 nan 0.000 0.441 226 D N 6.749 127.042 120.400 -0.179 0.000 2.339 226 D HA 0.206 4.846 4.640 -0.000 0.000 0.256 226 D C -0.319 175.937 176.300 -0.073 0.000 1.214 226 D CA 0.225 54.163 54.000 -0.104 0.000 0.877 226 D CB 0.701 41.444 40.800 -0.096 0.000 1.111 226 D HN 0.357 nan 8.370 nan 0.000 0.478 230 E N 7.984 127.980 120.200 -0.339 0.000 2.003 230 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 230 E C -0.543 175.797 176.600 -0.434 0.000 1.132 230 E CA -0.477 55.715 56.400 -0.346 0.000 0.888 230 E CB 0.766 30.303 29.700 -0.271 0.000 1.056 230 E HN 0.289 nan 8.360 nan 0.000 0.399 231 I N 4.391 124.655 120.570 -0.510 0.000 2.363 231 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 231 I C 0.455 176.400 176.117 -0.286 0.000 1.075 231 I CA -0.354 60.659 61.300 -0.477 0.000 1.333 231 I CB 0.084 37.787 38.000 -0.495 0.000 1.415 231 I HN 0.171 nan 8.210 nan 0.000 0.502 232 K N 7.910 128.066 120.400 -0.407 0.000 2.278 232 K HA 0.356 4.676 4.320 -0.000 0.000 0.289 232 K C -0.298 176.283 176.600 -0.031 0.000 1.080 232 K CA -0.082 55.846 56.287 -0.598 0.000 0.934 232 K CB 1.105 32.766 32.500 -1.397 0.000 1.093 232 K HN 0.588 nan 8.250 nan 0.000 0.459 233 I N 0.408 121.136 120.570 0.263 0.000 2.498 233 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 233 I C -0.785 175.534 176.117 0.337 0.000 1.032 233 I CA -0.321 61.195 61.300 0.359 0.000 1.073 233 I CB 1.856 40.098 38.000 0.402 0.000 1.251 233 I HN 0.347 nan 8.210 nan 0.000 0.426 234 S N 6.949 122.827 115.700 0.296 0.000 2.406 234 S HA 0.344 4.814 4.470 -0.000 0.000 0.224 234 S C -1.334 173.397 174.600 0.217 0.000 1.426 234 S CA -0.375 57.907 58.200 0.136 0.000 1.179 234 S CB 0.057 63.225 63.200 -0.053 0.000 1.042 234 S HN 0.537 nan 8.310 nan 0.000 0.479 235 Y N 3.789 124.197 120.300 0.181 0.000 2.342 235 Y HA 0.655 5.205 4.550 -0.000 0.000 0.338 235 Y C -0.598 175.393 175.900 0.152 0.000 0.965 235 Y CA -0.551 57.652 58.100 0.172 0.000 1.159 235 Y CB 0.806 39.390 38.460 0.207 0.000 1.157 235 Y HN 0.495 nan 8.280 nan 0.000 0.486 236 D N 7.863 127.967 120.400 -0.493 0.000 2.931 236 D HA 0.213 4.853 4.640 -0.000 0.000 0.215 236 D C -2.435 173.600 176.300 -0.443 0.000 1.297 236 D CA -1.758 51.988 54.000 -0.423 0.000 0.892 236 D CB 2.888 43.608 40.800 -0.132 0.000 1.642 236 D HN 0.259 nan 8.370 nan 0.000 0.560 237 P HA -0.150 nan 4.420 nan 0.000 0.218 237 P C 0.024 177.247 177.300 -0.128 0.000 1.150 237 P CA 1.110 64.072 63.100 -0.229 0.000 0.841 237 P CB 0.232 31.846 31.700 -0.144 0.000 0.784 238 D N -1.028 119.308 120.400 -0.106 0.000 2.393 238 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 238 D C -1.284 174.980 176.300 -0.059 0.000 1.192 238 D CA -2.394 51.568 54.000 -0.062 0.000 0.882 238 D CB 0.615 41.390 40.800 -0.042 0.000 1.038 238 D HN 0.075 nan 8.370 nan 0.000 0.499 239 P HA -0.203 nan 4.420 nan 0.000 0.217 239 P C 1.097 178.385 177.300 -0.019 0.000 1.148 239 P CA 0.925 64.009 63.100 -0.027 0.000 0.828 239 P CB 0.567 32.260 31.700 -0.012 0.000 0.783 240 E N -0.091 120.098 120.200 -0.018 0.000 2.106 240 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 240 E C 2.117 178.707 176.600 -0.015 0.000 0.984 240 E CA 0.877 57.269 56.400 -0.013 0.000 0.806 240 E CB -0.991 28.703 29.700 -0.009 0.000 0.750 240 E HN 0.153 nan 8.360 nan 0.000 0.458 241 L N 0.166 121.377 121.223 -0.020 0.000 2.023 241 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 241 L C 1.494 178.345 176.870 -0.031 0.000 1.073 241 L CA 0.545 55.373 54.840 -0.019 0.000 0.745 241 L CB -0.614 41.437 42.059 -0.015 0.000 0.900 241 L HN 0.146 nan 8.230 nan 0.000 0.435 245 N N 0.584 119.245 118.700 -0.066 0.000 2.364 245 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 245 N C 1.481 176.891 175.510 -0.167 0.000 1.022 245 N CA 1.837 54.838 53.050 -0.082 0.000 0.883 245 N CB -0.373 38.060 38.487 -0.090 0.000 0.965 245 N HN 0.582 nan 8.380 nan 0.000 0.438 246 T N -2.398 111.981 114.554 -0.291 0.000 3.035 246 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 246 T C 1.856 176.468 174.700 -0.147 0.000 1.109 246 T CA 0.393 62.196 62.100 -0.494 0.000 1.119 246 T CB 0.105 68.571 68.868 -0.669 0.000 0.900 246 T HN 0.092 nan 8.240 nan 0.000 0.503 247 R N -0.269 120.199 120.500 -0.053 0.000 2.096 247 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 247 R C 2.031 178.331 176.300 -0.000 0.000 1.127 247 R CA 1.419 57.516 56.100 -0.006 0.000 0.968 247 R CB -0.526 29.778 30.300 0.006 0.000 0.861 247 R HN 0.531 nan 8.270 nan 0.000 0.440 248 F N -0.750 119.105 119.950 -0.158 0.000 2.333 248 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 248 F C 0.536 176.026 175.800 -0.518 0.000 1.083 248 F CA 1.101 58.901 58.000 -0.334 0.000 1.395 248 F CB 0.028 38.767 39.000 -0.436 0.000 1.056 248 F HN 0.038 nan 8.300 nan 0.000 0.529 249 W N 0.012 121.312 121.300 0.001 0.000 3.305 249 W HA 0.410 5.070 4.660 -0.000 0.000 0.392 249 W C 1.913 178.416 176.519 -0.026 0.000 1.121 249 W CA 0.234 57.591 57.345 0.020 0.000 1.909 249 W CB -0.599 29.011 29.460 0.249 0.000 1.065 249 W HN 0.055 nan 8.180 nan 0.000 0.714 250 A N 1.442 124.261 122.820 -0.002 0.000 1.917 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 250 A C -0.243 177.290 177.584 -0.085 0.000 1.182 250 A CA 1.516 53.541 52.037 -0.020 0.000 0.633 250 A CB -1.660 17.301 19.000 -0.066 0.000 0.819 250 A HN 0.095 nan 8.150 nan 0.000 0.448 251 P HA -0.105 nan 4.420 nan 0.000 0.223 251 P C 1.066 178.075 177.300 -0.485 0.000 1.144 251 P CA 0.597 63.508 63.100 -0.315 0.000 0.783 251 P CB -0.030 31.466 31.700 -0.339 0.000 0.771 252 L N -0.732 120.277 121.223 -0.357 0.000 2.291 252 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 252 L C 1.698 178.448 176.870 -0.200 0.000 1.120 252 L CA 1.712 56.354 54.840 -0.330 0.000 0.799 252 L CB -1.210 40.775 42.059 -0.124 0.000 0.925 252 L HN -0.002 nan 8.230 nan 0.000 0.446 253 S N -2.150 113.489 115.700 -0.101 0.000 2.572 253 S HA 0.287 4.757 4.470 -0.000 0.000 0.228 253 S C 0.660 175.217 174.600 -0.071 0.000 0.963 253 S CA -0.445 57.718 58.200 -0.062 0.000 0.939 253 S CB -0.401 62.810 63.200 0.018 0.000 0.804 253 S HN 0.131 nan 8.310 nan 0.000 0.480 254 L N 2.611 123.764 121.223 -0.117 0.000 2.474 254 L HA 0.215 4.555 4.340 -0.000 0.000 0.259 254 L C 1.335 178.155 176.870 -0.084 0.000 1.232 254 L CA -0.336 54.446 54.840 -0.097 0.000 0.821 254 L CB 0.047 42.034 42.059 -0.120 0.000 1.108 254 L HN 0.301 nan 8.230 nan 0.000 0.495 255 T N -1.841 112.685 114.554 -0.048 0.000 2.856 255 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 255 T C 1.065 175.754 174.700 -0.019 0.000 1.062 255 T CA -0.216 61.870 62.100 -0.025 0.000 1.083 255 T CB 1.207 70.075 68.868 0.001 0.000 0.984 255 T HN 0.652 nan 8.240 nan 0.000 0.542 256 A N 1.285 124.116 122.820 0.019 0.000 1.940 256 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 256 A C 2.631 180.358 177.584 0.239 0.000 1.176 256 A CA 2.167 54.265 52.037 0.102 0.000 0.631 256 A CB -1.836 17.267 19.000 0.171 0.000 0.814 256 A HN 1.183 nan 8.150 nan 0.000 0.446 257 E N -0.198 120.102 120.200 0.168 0.000 2.023 257 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 257 E C 1.984 178.674 176.600 0.151 0.000 1.003 257 E CA 1.849 58.352 56.400 0.172 0.000 0.809 257 E CB -0.926 28.834 29.700 0.100 0.000 0.755 257 E HN 0.855 nan 8.360 nan 0.000 0.449 258 Q N -0.400 119.447 119.800 0.078 0.000 2.030 258 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 258 Q C 2.568 178.605 176.000 0.061 0.000 0.986 258 Q CA 1.902 57.737 55.803 0.052 0.000 0.843 258 Q CB -0.169 28.577 28.738 0.012 0.000 0.904 258 Q HN 0.459 nan 8.270 nan 0.000 0.420 259 K N -0.506 119.901 120.400 0.013 0.000 2.103 259 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 259 K C 1.722 178.377 176.600 0.093 0.000 1.048 259 K CA 1.445 57.742 56.287 0.016 0.000 0.930 259 K CB -0.028 32.334 32.500 -0.230 0.000 0.716 259 K HN 0.339 nan 8.250 nan 0.000 0.444 260 H N -1.933 117.252 119.070 0.191 0.000 2.465 260 H HA 0.134 4.690 4.556 -0.000 0.000 0.289 260 H C 1.449 176.845 175.328 0.114 0.000 1.022 260 H CA 1.089 57.268 56.048 0.217 0.000 1.340 260 H CB 0.655 30.594 29.762 0.295 0.000 1.437 260 H HN 0.008 nan 8.280 nan 0.000 0.539 261 S N -0.231 115.588 115.700 0.198 0.000 2.520 261 S HA 0.205 4.675 4.470 -0.000 0.000 0.219 261 S C 0.571 175.154 174.600 -0.029 0.000 1.028 261 S CA -0.245 58.020 58.200 0.109 0.000 0.921 261 S CB 0.796 64.143 63.200 0.245 0.000 0.844 261 S HN 0.116 nan 8.310 nan 0.000 0.495 262 I N 3.808 124.371 120.570 -0.010 0.000 2.598 262 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 262 I C 0.625 176.674 176.117 -0.113 0.000 1.140 262 I CA 0.008 61.288 61.300 -0.033 0.000 1.420 262 I CB 0.747 38.753 38.000 0.009 0.000 1.387 262 I HN 0.216 nan 8.210 nan 0.000 0.553 263 D N 2.611 122.937 120.400 -0.124 0.000 2.398 263 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 263 D C -0.138 176.096 176.300 -0.110 0.000 1.094 263 D CA -0.062 53.832 54.000 -0.177 0.000 0.839 263 D CB 0.247 40.942 40.800 -0.174 0.000 0.963 263 D HN 0.222 nan 8.370 nan 0.000 0.506 264 D N 0.160 120.520 120.400 -0.068 0.000 2.696 264 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 264 D C -1.917 174.364 176.300 -0.032 0.000 1.188 264 D CA -1.936 52.036 54.000 -0.047 0.000 0.876 264 D CB 2.740 43.514 40.800 -0.043 0.000 1.334 264 D HN -0.210 nan 8.370 nan 0.000 0.540 265 P HA -0.031 nan 4.420 nan 0.000 0.237 265 P C 1.415 178.711 177.300 -0.007 0.000 1.178 265 P CA 0.160 63.260 63.100 -0.000 0.000 0.766 265 P CB 0.667 32.383 31.700 0.026 0.000 0.876 266 I N 0.237 120.782 120.570 -0.042 0.000 2.233 266 I HA -0.026 4.144 4.170 -0.000 0.000 0.243 266 I C 1.659 177.756 176.117 -0.032 0.000 1.093 266 I CA 0.408 61.676 61.300 -0.054 0.000 1.380 266 I CB -1.479 36.467 38.000 -0.090 0.000 1.067 266 I HN 0.134 nan 8.210 nan 0.000 0.413 270 K N 1.050 121.434 120.400 -0.027 0.000 2.097 270 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 270 K C 2.032 178.617 176.600 -0.024 0.000 1.049 270 K CA 1.286 57.559 56.287 -0.025 0.000 0.933 270 K CB -0.067 32.420 32.500 -0.021 0.000 0.717 270 K HN 0.144 nan 8.250 nan 0.000 0.442 271 A N 1.644 124.451 122.820 -0.022 0.000 1.902 271 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 271 A C 2.395 179.960 177.584 -0.032 0.000 1.181 271 A CA 1.821 53.845 52.037 -0.022 0.000 0.623 271 A CB -0.626 18.364 19.000 -0.016 0.000 0.818 271 A HN 0.334 nan 8.150 nan 0.000 0.443 272 A N 0.063 122.857 122.820 -0.045 0.000 1.877 272 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 272 A C 1.709 179.261 177.584 -0.053 0.000 1.186 272 A CA 1.828 53.827 52.037 -0.063 0.000 0.620 272 A CB -0.612 18.330 19.000 -0.096 0.000 0.822 272 A HN 0.425 nan 8.150 nan 0.000 0.443 273 D N 0.041 120.412 120.400 -0.048 0.000 2.309 273 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 273 D C 1.846 178.132 176.300 -0.025 0.000 0.968 273 D CA 1.179 55.156 54.000 -0.038 0.000 0.882 273 D CB -0.225 40.555 40.800 -0.034 0.000 0.918 273 D HN 0.454 nan 8.370 nan 0.000 0.503 274 A N -0.006 122.800 122.820 -0.022 0.000 2.208 274 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 274 A C 0.969 178.546 177.584 -0.011 0.000 1.161 274 A CA 0.036 52.064 52.037 -0.015 0.000 0.782 274 A CB -0.214 18.778 19.000 -0.013 0.000 0.816 274 A HN 0.156 nan 8.150 nan 0.000 0.477 275 L N 1.860 123.076 121.223 -0.013 0.000 2.305 275 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 275 L C -2.145 174.726 176.870 0.001 0.000 1.085 275 L CA -2.081 52.756 54.840 -0.005 0.000 0.813 275 L CB 0.749 42.804 42.059 -0.006 0.000 1.157 275 L HN 0.082 nan 8.230 nan 0.000 0.436 276 P HA 0.031 nan 4.420 nan 0.000 0.271 276 P C 0.799 178.109 177.300 0.016 0.000 1.218 276 P CA -0.423 62.683 63.100 0.009 0.000 0.780 276 P CB 1.430 33.137 31.700 0.011 0.000 0.901 277 I N 2.503 123.081 120.570 0.014 0.000 2.248 277 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 277 I C 2.191 178.327 176.117 0.031 0.000 1.107 277 I CA 1.723 63.033 61.300 0.017 0.000 1.373 277 I CB -0.736 37.268 38.000 0.007 0.000 1.055 277 I HN 0.482 nan 8.210 nan 0.000 0.418 278 E N 0.203 120.421 120.200 0.030 0.000 2.118 278 E HA -0.332 4.018 4.350 -0.000 0.000 0.195 278 E C 1.989 178.621 176.600 0.053 0.000 0.992 278 E CA 1.739 58.163 56.400 0.040 0.000 0.804 278 E CB -0.937 28.782 29.700 0.033 0.000 0.741 278 E HN 0.726 nan 8.360 nan 0.000 0.458 279 Q N 0.375 120.201 119.800 0.045 0.000 2.123 279 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 279 Q C 2.489 178.533 176.000 0.073 0.000 0.966 279 Q CA 1.027 56.859 55.803 0.048 0.000 0.845 279 Q CB -0.003 28.753 28.738 0.030 0.000 0.907 279 Q HN 0.374 nan 8.270 nan 0.000 0.439 280 I N 0.418 121.036 120.570 0.080 0.000 2.226 280 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 280 I C 2.274 178.531 176.117 0.233 0.000 1.100 280 I CA 1.087 62.467 61.300 0.133 0.000 1.374 280 I CB -0.298 37.757 38.000 0.092 0.000 1.057 280 I HN 0.123 nan 8.210 nan 0.000 0.413 281 A N 0.491 123.412 122.820 0.168 0.000 2.121 281 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 281 A C 2.198 179.919 177.584 0.229 0.000 1.154 281 A CA 1.131 53.292 52.037 0.207 0.000 0.679 281 A CB -0.453 18.613 19.000 0.110 0.000 0.795 281 A HN 0.332 nan 8.150 nan 0.000 0.458 282 K N -0.323 120.175 120.400 0.163 0.000 2.160 282 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 282 K C 1.873 178.543 176.600 0.117 0.000 1.047 282 K CA 1.431 57.793 56.287 0.125 0.000 0.930 282 K CB -0.146 32.404 32.500 0.084 0.000 0.720 282 K HN 0.367 nan 8.250 nan 0.000 0.450 283 R N -0.869 119.692 120.500 0.102 0.000 2.299 283 R HA 0.003 4.343 4.340 -0.000 0.000 0.197 283 R C -0.290 175.845 176.300 -0.273 0.000 0.971 283 R CA 0.354 56.392 56.100 -0.103 0.000 1.030 283 R CB 0.250 30.406 30.300 -0.241 0.000 0.932 283 R HN 0.128 nan 8.270 nan 0.000 0.477 284 W N 0.205 121.514 121.300 0.014 0.000 2.702 284 W HA 0.416 5.076 4.660 -0.000 0.000 0.331 284 W C -0.297 176.248 176.519 0.043 0.000 1.049 284 W CA -0.678 56.663 57.345 -0.007 0.000 1.230 284 W CB 0.966 30.408 29.460 -0.029 0.000 1.408 284 W HN -0.191 nan 8.180 nan 0.000 0.492 285 I N 4.430 125.176 120.570 0.294 0.000 2.372 285 I HA 0.045 4.215 4.170 -0.000 0.000 0.298 285 I C -0.199 176.072 176.117 0.257 0.000 1.137 285 I CA -0.252 61.196 61.300 0.247 0.000 1.314 285 I CB -0.310 37.827 38.000 0.228 0.000 1.444 285 I HN -0.001 nan 8.210 nan 0.000 0.541 286 V N 6.411 126.451 119.914 0.210 0.000 2.368 286 V HA 0.662 4.782 4.120 -0.000 0.000 0.266 286 V C 0.460 176.644 176.094 0.149 0.000 1.045 286 V CA -0.351 62.046 62.300 0.162 0.000 0.899 286 V CB 0.681 32.574 31.823 0.117 0.000 1.006 286 V HN 0.772 nan 8.190 nan 0.000 0.470 287 A N 3.524 126.446 122.820 0.170 0.000 2.515 287 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 287 A C 0.319 177.967 177.584 0.106 0.000 1.059 287 A CA 0.045 52.193 52.037 0.184 0.000 0.698 287 A CB 2.036 21.209 19.000 0.290 0.000 1.289 287 A HN 0.955 nan 8.150 nan 0.000 0.404 288 S N -0.077 115.655 115.700 0.054 0.000 2.559 288 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 288 S C -0.053 174.571 174.600 0.040 0.000 1.000 288 S CA 0.286 58.440 58.200 -0.077 0.000 0.948 288 S CB 0.091 63.246 63.200 -0.076 0.000 0.870 288 S HN 0.753 nan 8.310 nan 0.000 0.497 289 D N 2.153 122.670 120.400 0.196 0.000 2.308 289 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 289 D C -1.965 174.525 176.300 0.316 0.000 1.059 289 D CA -2.058 52.076 54.000 0.224 0.000 0.830 289 D CB 2.621 43.488 40.800 0.111 0.000 1.161 289 D HN -0.063 nan 8.370 nan 0.000 0.494 290 P HA -0.111 nan 4.420 nan 0.000 0.216 290 P C 0.718 177.967 177.300 -0.084 0.000 1.153 290 P CA 0.942 64.010 63.100 -0.054 0.000 0.848 290 P CB 0.642 32.298 31.700 -0.072 0.000 0.787 291 D N 0.271 120.659 120.400 -0.020 0.000 2.103 291 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 291 D C 2.006 178.301 176.300 -0.008 0.000 0.978 291 D CA 1.033 55.016 54.000 -0.028 0.000 0.829 291 D CB -0.281 40.510 40.800 -0.015 0.000 0.981 291 D HN 0.323 nan 8.370 nan 0.000 0.464 292 E N 1.134 121.351 120.200 0.028 0.000 2.058 292 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 292 E C 2.179 178.810 176.600 0.052 0.000 0.997 292 E CA 1.097 57.523 56.400 0.045 0.000 0.801 292 E CB -0.072 29.669 29.700 0.069 0.000 0.746 292 E HN 0.170 nan 8.360 nan 0.000 0.450 293 A N 0.803 123.664 122.820 0.067 0.000 1.883 293 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 293 A C 2.503 180.100 177.584 0.021 0.000 1.186 293 A CA 1.497 53.575 52.037 0.068 0.000 0.624 293 A CB -0.792 18.218 19.000 0.017 0.000 0.822 293 A HN 0.154 nan 8.150 nan 0.000 0.444 294 V N -0.289 119.597 119.914 -0.046 0.000 2.515 294 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 294 V C 2.451 178.535 176.094 -0.017 0.000 1.058 294 V CA 2.251 64.524 62.300 -0.045 0.000 1.064 294 V CB -0.595 31.163 31.823 -0.107 0.000 0.675 294 V HN 0.737 nan 8.190 nan 0.000 0.461 295 E N 0.000 120.189 120.200 -0.019 0.000 2.077 295 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 295 E C 2.320 178.892 176.600 -0.047 0.000 0.989 295 E CA 1.251 57.632 56.400 -0.032 0.000 0.800 295 E CB -0.026 29.663 29.700 -0.020 0.000 0.746 295 E HN 0.505 nan 8.360 nan 0.000 0.452 296 K N -0.180 120.218 120.400 -0.004 0.000 2.032 296 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 296 K C 2.089 178.702 176.600 0.021 0.000 1.048 296 K CA 1.472 57.761 56.287 0.005 0.000 0.927 296 K CB -0.042 32.506 32.500 0.081 0.000 0.712 296 K HN 0.054 nan 8.250 nan 0.000 0.441 297 V N 0.483 120.456 119.914 0.098 0.000 2.343 297 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 297 V C 2.294 178.432 176.094 0.073 0.000 1.051 297 V CA 2.134 64.543 62.300 0.182 0.000 1.036 297 V CB -0.876 31.111 31.823 0.273 0.000 0.654 297 V HN 0.494 nan 8.190 nan 0.000 0.451 298 G N -0.778 108.005 108.800 -0.028 0.000 2.509 298 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 298 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 298 G C 1.414 176.147 174.900 -0.277 0.000 1.124 298 G CA 0.531 45.572 45.100 -0.099 0.000 0.776 298 G HN 0.597 nan 8.290 nan 0.000 0.547 299 Q N -0.629 118.884 119.800 -0.478 0.000 2.124 299 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 299 Q C 2.013 177.103 176.000 -1.517 0.000 0.977 299 Q CA 1.371 56.526 55.803 -1.079 0.000 0.850 299 Q CB -0.298 27.615 28.738 -1.375 0.000 0.901 299 Q HN 0.682 nan 8.270 nan 0.000 0.429 300 Y N -0.260 119.539 120.300 -0.834 0.000 2.373 300 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 300 Y C 2.261 178.009 175.900 -0.253 0.000 1.129 300 Y CA 0.521 58.314 58.100 -0.511 0.000 1.226 300 Y CB -0.054 38.211 38.460 -0.324 0.000 1.000 300 Y HN -0.090 nan 8.280 nan 0.000 0.549 301 V N -0.801 119.052 119.914 -0.103 0.000 2.307 301 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 301 V C 2.169 178.230 176.094 -0.055 0.000 1.045 301 V CA 2.352 64.627 62.300 -0.041 0.000 1.024 301 V CB -1.189 30.619 31.823 -0.025 0.000 0.651 301 V HN 0.397 nan 8.190 nan 0.000 0.449 302 T N -0.786 113.666 114.554 -0.170 0.000 2.699 302 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 302 T C 1.419 176.170 174.700 0.084 0.000 1.036 302 T CA 1.869 63.907 62.100 -0.103 0.000 1.147 302 T CB -0.384 68.355 68.868 -0.215 0.000 0.862 302 T HN 0.595 nan 8.240 nan 0.000 0.446 303 W N 0.684 121.991 121.300 0.011 0.000 3.047 303 W HA 0.464 5.124 4.660 -0.000 0.000 0.250 303 W C 1.821 178.386 176.519 0.077 0.000 1.314 303 W CA 0.312 57.679 57.345 0.038 0.000 1.540 303 W CB -1.102 28.377 29.460 0.031 0.000 1.127 303 W HN 0.515 nan 8.180 nan 0.000 0.679 304 G N -0.856 108.087 108.800 0.238 0.000 2.205 304 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.180 304 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.180 304 G C -0.175 174.832 174.900 0.179 0.000 1.004 304 G CA -0.721 44.488 45.100 0.182 0.000 0.670 304 G HN -0.058 nan 8.290 nan 0.000 0.496 305 L N 2.202 123.538 121.223 0.188 0.000 2.349 305 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 305 L C 1.338 178.266 176.870 0.097 0.000 1.115 305 L CA 0.615 55.544 54.840 0.149 0.000 0.820 305 L CB 0.860 42.994 42.059 0.126 0.000 1.135 305 L HN 0.537 nan 8.230 nan 0.000 0.445 306 N N 1.534 120.293 118.700 0.097 0.000 2.297 306 N HA -0.055 4.685 4.740 -0.000 0.000 0.208 306 N C 0.183 175.747 175.510 0.091 0.000 1.176 306 N CA -0.121 52.977 53.050 0.081 0.000 0.882 306 N CB 0.663 39.195 38.487 0.075 0.000 1.134 306 N HN 0.720 nan 8.380 nan 0.000 0.489 307 H N 1.030 120.100 119.070 -0.000 0.000 2.718 307 H HA 0.441 4.997 4.556 -0.000 0.000 0.295 307 H C -0.909 174.362 175.328 -0.096 0.000 1.051 307 H CA -0.590 55.448 56.048 -0.016 0.000 1.260 307 H CB 0.596 30.360 29.762 0.002 0.000 1.403 307 H HN -0.000 nan 8.280 nan 0.000 0.488 308 L N 6.168 127.438 121.223 0.079 0.000 2.255 308 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 308 L C -0.558 176.114 176.870 -0.330 0.000 1.046 308 L CA -0.924 53.771 54.840 -0.242 0.000 0.816 308 L CB 1.333 43.190 42.059 -0.337 0.000 1.197 308 L HN 0.360 nan 8.230 nan 0.000 0.427 309 V N 3.913 123.608 119.914 -0.366 0.000 2.350 309 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 309 V C -0.139 175.706 176.094 -0.416 0.000 1.028 309 V CA -0.306 61.850 62.300 -0.241 0.000 0.860 309 V CB 0.968 32.698 31.823 -0.155 0.000 0.990 309 V HN 0.355 nan 8.190 nan 0.000 0.453 310 F N 3.788 123.719 119.950 -0.032 0.000 2.411 310 F HA 0.375 4.902 4.527 -0.000 0.000 0.355 310 F C 0.574 176.279 175.800 -0.159 0.000 1.117 310 F CA -0.201 57.774 58.000 -0.042 0.000 1.139 310 F CB 0.448 39.504 39.000 0.093 0.000 1.120 310 F HN 0.515 nan 8.300 nan 0.000 0.493 311 H N 2.739 121.697 119.070 -0.187 0.000 2.541 311 H HA 0.727 5.283 4.556 -0.000 0.000 0.316 311 H C -1.007 174.194 175.328 -0.211 0.000 1.043 311 H CA -0.936 54.930 56.048 -0.302 0.000 1.232 311 H CB 0.817 30.360 29.762 -0.366 0.000 1.406 311 H HN 0.808 nan 8.280 nan 0.000 0.469 312 A N 5.743 128.420 122.820 -0.239 0.000 2.325 312 A HA 0.353 4.673 4.320 -0.000 0.000 0.333 312 A C -2.099 175.350 177.584 -0.225 0.000 1.155 312 A CA -1.649 50.160 52.037 -0.381 0.000 0.814 312 A CB 1.097 19.542 19.000 -0.925 0.000 1.206 312 A HN 0.718 nan 8.150 nan 0.000 0.482 313 P HA 0.112 nan 4.420 nan 0.000 0.245 313 P C 0.844 178.157 177.300 0.021 0.000 1.199 313 P CA 0.710 63.606 63.100 -0.339 0.000 0.807 313 P CB 0.263 31.422 31.700 -0.901 0.000 1.002 314 G N -0.511 108.276 108.800 -0.021 0.000 2.537 314 G HA2 0.065 4.025 3.960 -0.000 0.000 0.273 314 G HA3 0.065 4.025 3.960 -0.000 0.000 0.273 314 G C 0.629 175.558 174.900 0.049 0.000 1.189 314 G CA -0.260 44.843 45.100 0.004 0.000 0.881 314 G HN 0.138 nan 8.290 nan 0.000 0.535 315 H N -0.263 118.869 119.070 0.104 0.000 2.457 315 H HA -0.059 4.496 4.556 -0.000 0.000 0.294 315 H C 0.300 175.801 175.328 0.288 0.000 1.064 315 H CA 0.891 57.053 56.048 0.189 0.000 1.330 315 H CB 0.495 30.269 29.762 0.020 0.000 1.395 315 H HN 0.365 nan 8.280 nan 0.000 0.541 316 D N 1.671 122.235 120.400 0.273 0.000 2.551 316 D HA -0.015 4.625 4.640 -0.000 0.000 0.223 316 D C 1.096 177.508 176.300 0.187 0.000 1.144 316 D CA -0.051 54.065 54.000 0.193 0.000 1.025 316 D CB 0.332 41.216 40.800 0.140 0.000 1.085 316 D HN 0.158 nan 8.370 nan 0.000 0.506 317 Q N 1.563 121.463 119.800 0.166 0.000 2.172 317 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 317 Q C 1.710 177.783 176.000 0.122 0.000 0.964 317 Q CA 0.678 56.591 55.803 0.184 0.000 0.855 317 Q CB 0.164 28.945 28.738 0.071 0.000 0.918 317 Q HN 0.488 nan 8.270 nan 0.000 0.444 318 R N 0.254 120.765 120.500 0.018 0.000 2.115 318 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 318 R C 2.324 178.597 176.300 -0.044 0.000 1.111 318 R CA 1.077 57.138 56.100 -0.065 0.000 0.976 318 R CB -0.135 30.140 30.300 -0.041 0.000 0.870 318 R HN 0.112 nan 8.270 nan 0.000 0.445 319 R N 0.425 120.954 120.500 0.048 0.000 2.070 319 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 319 R C 2.049 178.405 176.300 0.095 0.000 1.137 319 R CA 1.765 57.905 56.100 0.067 0.000 0.945 319 R CB -0.492 29.865 30.300 0.095 0.000 0.845 319 R HN 0.176 nan 8.270 nan 0.000 0.430 320 F N 1.385 121.367 119.950 0.054 0.000 2.087 320 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 320 F C 1.702 177.549 175.800 0.077 0.000 1.100 320 F CA 1.735 59.801 58.000 0.111 0.000 1.226 320 F CB -0.413 38.679 39.000 0.154 0.000 0.983 320 F HN 0.053 nan 8.300 nan 0.000 0.479 321 L N 0.022 121.069 121.223 -0.293 0.000 2.046 321 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 321 L C 2.459 179.066 176.870 -0.439 0.000 1.077 321 L CA 1.720 56.214 54.840 -0.576 0.000 0.747 321 L CB -0.818 40.777 42.059 -0.773 0.000 0.896 321 L HN 0.218 nan 8.230 nan 0.000 0.432 322 E N 0.223 120.264 120.200 -0.265 0.000 2.049 322 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 322 E C 2.308 178.900 176.600 -0.014 0.000 1.007 322 E CA 1.350 57.747 56.400 -0.006 0.000 0.809 322 E CB -0.187 29.528 29.700 0.026 0.000 0.749 322 E HN 0.432 nan 8.360 nan 0.000 0.450 323 L N -0.188 121.010 121.223 -0.041 0.000 2.056 323 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 323 L C 2.390 179.193 176.870 -0.112 0.000 1.078 323 L CA 0.718 55.571 54.840 0.022 0.000 0.749 323 L CB -0.329 41.844 42.059 0.190 0.000 0.901 323 L HN 0.124 nan 8.230 nan 0.000 0.433 324 F N 0.903 120.579 119.950 -0.457 0.000 2.091 324 F HA -0.353 4.174 4.527 -0.000 0.000 0.299 324 F C 2.795 178.409 175.800 -0.310 0.000 1.103 324 F CA 2.268 59.939 58.000 -0.548 0.000 1.228 324 F CB -0.166 38.290 39.000 -0.907 0.000 0.984 324 F HN 0.094 nan 8.300 nan 0.000 0.477 325 Q N 0.079 119.851 119.800 -0.046 0.000 2.016 325 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 325 Q C 2.293 178.227 176.000 -0.109 0.000 0.978 325 Q CA 2.594 58.383 55.803 -0.022 0.000 0.833 325 Q CB -0.322 28.483 28.738 0.112 0.000 0.895 325 Q HN 0.491 nan 8.270 nan 0.000 0.427 326 S N -0.257 115.396 115.700 -0.079 0.000 2.368 326 S HA -0.121 4.348 4.470 -0.000 0.000 0.224 326 S C 0.926 175.450 174.600 -0.126 0.000 1.029 326 S CA 1.416 59.569 58.200 -0.078 0.000 0.988 326 S CB -0.130 63.053 63.200 -0.029 0.000 0.838 326 S HN 0.456 nan 8.310 nan 0.000 0.462 327 D N 0.841 121.129 120.400 -0.185 0.000 2.615 327 D HA 0.322 4.962 4.640 -0.000 0.000 0.259 327 D C 1.961 178.023 176.300 -0.397 0.000 0.999 327 D CA 0.409 54.278 54.000 -0.218 0.000 0.938 327 D CB -0.248 40.478 40.800 -0.124 0.000 1.121 327 D HN 0.291 nan 8.370 nan 0.000 0.487 328 L N 0.707 121.547 121.223 -0.638 0.000 2.084 328 L HA 0.162 4.502 4.340 -0.000 0.000 0.202 328 L C 2.458 178.805 176.870 -0.871 0.000 1.074 328 L CA 0.907 55.223 54.840 -0.873 0.000 0.757 328 L CB -0.534 40.800 42.059 -1.208 0.000 0.918 328 L HN -0.032 nan 8.230 nan 0.000 0.444 329 A N 0.989 123.183 122.820 -1.043 0.000 1.873 329 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 329 A C -0.012 177.388 177.584 -0.306 0.000 1.193 329 A CA 2.045 53.690 52.037 -0.653 0.000 0.629 329 A CB -1.953 16.844 19.000 -0.338 0.000 0.826 329 A HN 0.274 nan 8.150 nan 0.000 0.447 330 P HA -0.125 nan 4.420 nan 0.000 0.217 330 P C 1.416 178.634 177.300 -0.137 0.000 1.150 330 P CA 1.307 64.319 63.100 -0.148 0.000 0.832 330 P CB -0.107 31.517 31.700 -0.127 0.000 0.787 331 R N -0.921 119.471 120.500 -0.180 0.000 2.090 331 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 331 R C 2.327 178.558 176.300 -0.116 0.000 1.110 331 R CA 0.951 56.966 56.100 -0.141 0.000 0.973 331 R CB -0.950 29.252 30.300 -0.163 0.000 0.869 331 R HN 0.218 nan 8.270 nan 0.000 0.440 332 L N 0.371 121.505 121.223 -0.149 0.000 2.056 332 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 332 L C 2.445 179.307 176.870 -0.013 0.000 1.078 332 L CA 1.035 55.837 54.840 -0.064 0.000 0.749 332 L CB -0.252 41.772 42.059 -0.060 0.000 0.901 332 L HN 0.090 nan 8.230 nan 0.000 0.433 333 R N 0.081 120.563 120.500 -0.030 0.000 2.159 333 R HA -0.013 4.327 4.340 -0.000 0.000 0.237 333 R C 0.251 176.543 176.300 -0.013 0.000 1.131 333 R CA 0.546 56.641 56.100 -0.007 0.000 0.982 333 R CB -0.388 29.903 30.300 -0.016 0.000 0.868 333 R HN 0.270 nan 8.270 nan 0.000 0.453 334 R N 0.000 120.482 120.500 -0.030 0.000 2.786 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 334 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535