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 1lhz_1_B DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 A N 1.320 124.134 122.820 -0.010 0.000 1.933 3 A HA 0.385 4.706 4.320 0.002 0.000 0.218 3 A C 0.803 178.373 177.584 -0.023 0.000 1.175 3 A CA 0.922 52.945 52.037 -0.025 0.000 0.628 3 A CB -0.485 18.490 19.000 -0.041 0.000 0.814 3 A HN 0.741 nan 8.150 nan 0.000 0.444 4 L N -0.151 121.064 121.223 -0.014 0.000 2.365 4 L HA 0.464 4.805 4.340 0.002 0.000 0.273 4 L C -1.036 175.841 176.870 0.012 0.000 1.000 4 L CA -0.518 54.313 54.840 -0.015 0.000 0.819 4 L CB 2.473 44.506 42.059 -0.042 0.000 1.284 4 L HN -0.034 nan 8.230 nan 0.000 0.418 5 T N 2.083 116.647 114.554 0.017 0.000 2.848 5 T HA 0.571 4.922 4.350 0.002 0.000 0.285 5 T C -0.867 173.864 174.700 0.052 0.000 0.995 5 T CA -0.782 61.339 62.100 0.034 0.000 0.970 5 T CB 1.792 70.676 68.868 0.028 0.000 0.976 5 T HN 0.607 nan 8.240 nan 0.000 0.441 6 Q N 1.378 121.218 119.800 0.067 0.000 2.456 6 Q HA 0.664 5.006 4.340 0.002 0.000 0.283 6 Q C -3.115 172.928 176.000 0.071 0.000 1.084 6 Q CA -2.597 53.262 55.803 0.093 0.000 0.801 6 Q CB 0.769 29.592 28.738 0.141 0.000 1.434 6 Q HN 0.243 nan 8.270 nan 0.000 0.419 7 P HA 0.040 nan 4.420 nan 0.000 0.268 7 P C -0.126 177.192 177.300 0.031 0.000 1.205 7 P CA 0.153 63.275 63.100 0.036 0.000 0.771 7 P CB 0.701 32.417 31.700 0.026 0.000 0.858 8 A N 2.317 125.146 122.820 0.014 0.000 1.930 8 A HA 0.056 4.377 4.320 0.002 0.000 0.217 8 A C 0.844 178.425 177.584 -0.006 0.000 1.175 8 A CA 1.739 53.780 52.037 0.006 0.000 0.627 8 A CB -0.597 18.403 19.000 0.000 0.000 0.815 8 A HN 0.675 nan 8.150 nan 0.000 0.443 9 S N -2.340 113.350 115.700 -0.016 0.000 2.547 9 S HA 0.615 5.086 4.470 0.002 0.000 0.270 9 S C -0.870 173.708 174.600 -0.038 0.000 1.150 9 S CA -0.120 58.063 58.200 -0.029 0.000 0.850 9 S CB 1.423 64.594 63.200 -0.049 0.000 1.118 9 S HN 1.485 nan 8.310 nan 0.000 0.461 10 V N -1.429 118.459 119.914 -0.043 0.000 3.147 10 V HA 1.019 5.140 4.120 0.002 0.000 0.306 10 V C -0.627 175.432 176.094 -0.058 0.000 1.209 10 V CA -0.354 61.913 62.300 -0.054 0.000 1.023 10 V CB 1.233 33.020 31.823 -0.059 0.000 1.059 10 V HN 1.727 nan 8.190 nan 0.000 0.435 11 S N 0.280 115.945 115.700 -0.058 0.000 2.556 11 S HA 1.027 5.499 4.470 0.002 0.000 0.271 11 S C -0.294 174.285 174.600 -0.035 0.000 1.135 11 S CA -0.134 58.037 58.200 -0.047 0.000 0.858 11 S CB 1.641 64.802 63.200 -0.066 0.000 1.114 11 S HN 2.337 nan 8.310 nan 0.000 0.468 12 G N 0.298 109.088 108.800 -0.016 0.000 2.660 12 G HA2 0.622 4.583 3.960 0.002 0.000 0.290 12 G HA3 0.622 4.583 3.960 0.002 0.000 0.290 12 G C -1.258 173.649 174.900 0.013 0.000 1.432 12 G CA -0.727 44.365 45.100 -0.013 0.000 0.807 12 G HN 0.807 nan 8.290 nan 0.000 0.485 13 S N 0.712 116.418 115.700 0.011 0.000 2.654 13 S HA 0.656 5.127 4.470 0.002 0.000 0.283 13 S C -2.440 172.168 174.600 0.014 0.000 1.180 13 S CA -0.858 57.357 58.200 0.026 0.000 1.021 13 S CB 1.711 64.925 63.200 0.023 0.000 1.018 13 S HN 0.409 nan 8.310 nan 0.000 0.532 14 P HA 0.209 nan 4.420 nan 0.000 0.267 14 P C 0.992 178.290 177.300 -0.004 0.000 1.200 14 P CA 0.945 64.052 63.100 0.013 0.000 0.772 14 P CB 0.229 31.942 31.700 0.022 0.000 0.855 15 G N 1.068 109.858 108.800 -0.018 0.000 2.363 15 G HA2 -0.254 3.707 3.960 0.002 0.000 0.238 15 G HA3 -0.254 3.707 3.960 0.002 0.000 0.238 15 G C 0.253 175.130 174.900 -0.039 0.000 1.062 15 G CA 0.140 45.223 45.100 -0.027 0.000 0.629 15 G HN 0.619 nan 8.290 nan 0.000 0.514 16 Q N 0.597 120.375 119.800 -0.037 0.000 2.247 16 Q HA 0.632 4.973 4.340 0.002 0.000 0.184 16 Q C 0.451 176.408 176.000 -0.071 0.000 1.067 16 Q CA 0.121 55.896 55.803 -0.047 0.000 1.115 16 Q CB 0.720 29.435 28.738 -0.039 0.000 1.147 16 Q HN 0.874 nan 8.270 nan 0.000 0.599 17 S N 0.046 115.700 115.700 -0.077 0.000 2.542 17 S HA 0.769 5.240 4.470 0.002 0.000 0.293 17 S C -0.652 173.888 174.600 -0.100 0.000 1.089 17 S CA -0.900 57.238 58.200 -0.104 0.000 0.961 17 S CB 1.468 64.606 63.200 -0.104 0.000 1.062 17 S HN 0.616 nan 8.310 nan 0.000 0.483 18 I N -0.990 119.504 120.570 -0.127 0.000 3.074 18 I HA 0.745 4.917 4.170 0.002 0.000 0.310 18 I C -1.243 174.780 176.117 -0.157 0.000 1.153 18 I CA -0.677 60.548 61.300 -0.124 0.000 0.993 18 I CB 1.176 39.102 38.000 -0.123 0.000 1.237 18 I HN 0.656 nan 8.210 nan 0.000 0.443 19 T N 3.453 117.923 114.554 -0.140 0.000 2.812 19 T HA 0.614 4.966 4.350 0.002 0.000 0.282 19 T C -0.514 174.097 174.700 -0.150 0.000 0.990 19 T CA -0.346 61.660 62.100 -0.157 0.000 0.960 19 T CB 1.751 70.556 68.868 -0.105 0.000 0.948 19 T HN 0.473 nan 8.240 nan 0.000 0.438 20 V N 3.253 123.034 119.914 -0.223 0.000 2.435 20 V HA 0.522 4.643 4.120 0.002 0.000 0.290 20 V C 0.287 176.384 176.094 0.004 0.000 1.030 20 V CA -0.536 61.683 62.300 -0.135 0.000 0.881 20 V CB 1.829 33.521 31.823 -0.218 0.000 0.983 20 V HN 0.908 nan 8.190 nan 0.000 0.445 21 S N 2.497 118.279 115.700 0.136 0.000 2.651 21 S HA 0.652 5.123 4.470 0.002 0.000 0.291 21 S C -0.621 174.166 174.600 0.312 0.000 1.141 21 S CA -0.457 57.876 58.200 0.221 0.000 1.027 21 S CB 1.551 64.819 63.200 0.113 0.000 1.043 21 S HN 0.947 nan 8.310 nan 0.000 0.530 22 c N 2.640 121.401 118.600 0.269 0.000 2.607 22 c HA 0.702 5.273 4.570 0.002 0.000 0.350 22 c C -0.413 173.726 174.090 0.080 0.000 1.101 22 c CA -0.267 56.148 56.329 0.142 0.000 1.282 22 c CB 0.212 42.738 42.510 0.026 0.000 1.825 22 c HN 0.837 nan 8.230 nan 0.000 0.460 23 T N 3.345 117.926 114.554 0.046 0.000 2.888 23 T HA 0.753 5.104 4.350 0.002 0.000 0.284 23 T C 0.897 175.599 174.700 0.004 0.000 1.017 23 T CA 0.714 62.830 62.100 0.028 0.000 1.022 23 T CB 1.534 70.419 68.868 0.029 0.000 1.013 23 T HN 1.908 nan 8.240 nan 0.000 0.465 24 G N 0.464 109.262 108.800 -0.003 0.000 2.229 24 G HA2 -0.283 3.678 3.960 0.002 0.000 0.189 24 G HA3 -0.283 3.678 3.960 0.002 0.000 0.189 24 G C 1.169 176.051 174.900 -0.030 0.000 1.000 24 G CA 0.423 45.513 45.100 -0.017 0.000 0.663 24 G HN 1.061 nan 8.290 nan 0.000 0.493 25 V N -0.832 119.066 119.914 -0.028 0.000 2.469 25 V HA -0.044 4.077 4.120 0.002 0.000 0.251 25 V C 2.368 178.438 176.094 -0.040 0.000 1.064 25 V CA 2.946 65.224 62.300 -0.036 0.000 1.066 25 V CB -0.777 31.033 31.823 -0.021 0.000 0.667 25 V HN 0.318 nan 8.190 nan 0.000 0.461 26 S N 1.422 117.103 115.700 -0.032 0.000 2.436 26 S HA -0.065 4.406 4.470 0.002 0.000 0.228 26 S C 2.004 176.570 174.600 -0.057 0.000 1.014 26 S CA 1.390 59.565 58.200 -0.043 0.000 0.950 26 S CB -0.287 62.897 63.200 -0.026 0.000 0.784 26 S HN 0.958 nan 8.310 nan 0.000 0.504 27 S N 0.654 116.325 115.700 -0.049 0.000 2.593 27 S HA 0.252 4.723 4.470 0.002 0.000 0.217 27 S C 0.429 174.989 174.600 -0.067 0.000 0.966 27 S CA -0.175 57.994 58.200 -0.052 0.000 0.914 27 S CB -0.482 62.695 63.200 -0.038 0.000 0.776 27 S HN 0.349 nan 8.310 nan 0.000 0.523 28 I N 2.869 123.393 120.570 -0.078 0.000 2.352 28 I HA 0.181 4.352 4.170 0.002 0.000 0.290 28 I C -0.179 175.869 176.117 -0.116 0.000 1.036 28 I CA -0.716 60.528 61.300 -0.093 0.000 1.336 28 I CB 1.325 39.267 38.000 -0.096 0.000 1.407 28 I HN -0.022 nan 8.210 nan 0.000 0.497 29 V N 6.451 126.298 119.914 -0.113 0.000 2.585 29 V HA 0.139 4.260 4.120 0.002 0.000 0.296 29 V C 1.295 177.309 176.094 -0.134 0.000 1.035 29 V CA 0.865 63.091 62.300 -0.124 0.000 1.084 29 V CB 0.495 32.267 31.823 -0.084 0.000 0.953 29 V HN 1.152 nan 8.190 nan 0.000 0.483 30 G N 4.052 112.720 108.800 -0.220 0.000 2.155 30 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 30 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 30 G C 1.015 175.905 174.900 -0.017 0.000 0.983 30 G CA 0.866 45.876 45.100 -0.151 0.000 0.676 30 G HN 1.120 nan 8.290 nan 0.000 0.528 31 S N -1.284 114.339 115.700 -0.129 0.000 2.406 31 S HA 0.135 4.606 4.470 0.002 0.000 0.228 31 S C 1.612 176.278 174.600 0.110 0.000 1.020 31 S CA 1.297 59.517 58.200 0.033 0.000 0.965 31 S CB -0.114 63.067 63.200 -0.032 0.000 0.798 31 S HN 1.292 nan 8.310 nan 0.000 0.488 32 Y N 3.141 123.477 120.300 0.061 0.000 2.782 32 Y HA -0.380 4.172 4.550 0.002 0.000 0.470 32 Y C 1.475 177.396 175.900 0.036 0.000 1.120 32 Y CA 1.655 59.780 58.100 0.042 0.000 2.770 32 Y CB -1.557 36.926 38.460 0.038 0.000 1.147 32 Y HN 0.655 nan 8.280 nan 0.000 0.619 33 N N 0.128 118.968 118.700 0.234 0.000 2.275 33 N HA 0.129 4.870 4.740 0.002 0.000 0.236 33 N C -0.606 174.971 175.510 0.112 0.000 1.154 33 N CA 0.133 53.261 53.050 0.129 0.000 0.866 33 N CB -0.017 38.528 38.487 0.096 0.000 1.093 33 N HN 0.352 nan 8.380 nan 0.000 0.515 34 L N 1.618 122.922 121.223 0.135 0.000 2.533 34 L HA 0.301 4.642 4.340 0.002 0.000 0.239 34 L C -0.269 176.656 176.870 0.091 0.000 1.376 34 L CA -0.185 54.728 54.840 0.121 0.000 1.240 34 L CB -0.928 41.219 42.059 0.147 0.000 1.487 34 L HN -0.008 nan 8.230 nan 0.000 0.419 35 V N 0.149 120.103 119.914 0.066 0.000 2.398 35 V HA 0.518 4.639 4.120 0.002 0.000 0.286 35 V C 0.432 176.539 176.094 0.023 0.000 1.026 35 V CA -0.258 62.048 62.300 0.009 0.000 0.868 35 V CB 1.822 33.655 31.823 0.017 0.000 0.982 35 V HN 0.571 nan 8.190 nan 0.000 0.443 36 S N 3.001 118.669 115.700 -0.054 0.000 2.570 36 S HA 0.713 5.184 4.470 0.002 0.000 0.286 36 S C -1.514 173.003 174.600 -0.137 0.000 1.099 36 S CA -0.679 57.504 58.200 -0.029 0.000 0.913 36 S CB 1.726 64.892 63.200 -0.056 0.000 1.085 36 S HN 0.631 nan 8.310 nan 0.000 0.480 37 W N 1.075 122.333 121.300 -0.071 0.000 2.736 37 W HA 0.662 5.323 4.660 0.001 0.000 0.335 37 W C -1.221 175.222 176.519 -0.126 0.000 1.059 37 W CA -0.426 56.946 57.345 0.044 0.000 1.226 37 W CB 0.939 30.453 29.460 0.090 0.000 1.416 37 W HN 0.556 nan 8.180 nan 0.000 0.505 38 Y N 1.145 121.704 120.300 0.432 0.000 2.485 38 Y HA 0.390 4.941 4.550 0.001 0.000 0.345 38 Y C -0.030 175.980 175.900 0.182 0.000 0.998 38 Y CA -1.309 56.963 58.100 0.286 0.000 1.059 38 Y CB 2.182 40.833 38.460 0.318 0.000 1.234 38 Y HN 0.306 nan 8.280 nan 0.000 0.461 39 Q N 2.589 122.461 119.800 0.120 0.000 2.337 39 Q HA 0.457 4.799 4.340 0.002 0.000 0.266 39 Q C -1.619 174.282 176.000 -0.166 0.000 1.023 39 Q CA -0.874 54.742 55.803 -0.313 0.000 0.829 39 Q CB 2.024 30.523 28.738 -0.398 0.000 1.306 39 Q HN 0.807 nan 8.270 nan 0.000 0.449 40 Q N 2.678 122.307 119.800 -0.286 0.000 2.274 40 Q HA 0.289 4.630 4.340 0.002 0.000 0.268 40 Q C -1.715 174.151 176.000 -0.224 0.000 1.015 40 Q CA -0.544 55.192 55.803 -0.111 0.000 0.775 40 Q CB 1.322 30.111 28.738 0.086 0.000 1.256 40 Q HN 0.793 nan 8.270 nan 0.000 0.442 41 H N 3.255 122.313 119.070 -0.020 0.000 2.481 41 H HA 0.344 4.902 4.556 0.003 0.000 0.339 41 H C -2.026 173.311 175.328 0.015 0.000 1.131 41 H CA -1.400 54.648 56.048 -0.001 0.000 1.301 41 H CB 0.853 30.621 29.762 0.010 0.000 1.476 41 H HN 0.465 nan 8.280 nan 0.000 0.529 42 P HA -0.078 nan 4.420 nan 0.000 0.264 42 P C 0.715 178.062 177.300 0.078 0.000 1.183 42 P CA 1.048 64.202 63.100 0.090 0.000 0.763 42 P CB 0.566 32.320 31.700 0.089 0.000 0.807 43 G N 1.986 110.816 108.800 0.050 0.000 2.189 43 G HA2 -0.269 3.692 3.960 0.002 0.000 0.267 43 G HA3 -0.269 3.692 3.960 0.002 0.000 0.267 43 G C 0.071 174.992 174.900 0.034 0.000 0.975 43 G CA 0.593 45.715 45.100 0.036 0.000 0.644 43 G HN 0.617 nan 8.290 nan 0.000 0.537 44 K N -0.054 120.375 120.400 0.048 0.000 2.350 44 K HA 0.800 5.121 4.320 0.002 0.000 0.241 44 K C 0.612 177.230 176.600 0.029 0.000 0.994 44 K CA -0.172 56.143 56.287 0.046 0.000 0.839 44 K CB 1.779 34.326 32.500 0.078 0.000 1.244 44 K HN 0.540 nan 8.250 nan 0.000 0.443 45 A N 1.958 124.791 122.820 0.022 0.000 2.406 45 A HA 0.334 4.655 4.320 0.002 0.000 0.243 45 A C -2.245 175.356 177.584 0.030 0.000 1.082 45 A CA -0.852 51.187 52.037 0.003 0.000 0.786 45 A CB -0.559 18.447 19.000 0.009 0.000 1.029 45 A HN 0.414 nan 8.150 nan 0.000 0.495 46 P HA 0.300 nan 4.420 nan 0.000 0.275 46 P C -0.760 176.668 177.300 0.212 0.000 1.228 46 P CA -0.191 62.967 63.100 0.096 0.000 0.786 46 P CB 0.525 32.215 31.700 -0.018 0.000 0.927 47 K N 2.758 123.297 120.400 0.232 0.000 2.274 47 K HA 0.391 4.712 4.320 0.002 0.000 0.262 47 K C -0.843 175.858 176.600 0.168 0.000 0.961 47 K CA -0.968 55.428 56.287 0.182 0.000 0.833 47 K CB 0.651 33.205 32.500 0.089 0.000 1.102 47 K HN 0.258 nan 8.250 nan 0.000 0.436 48 L N 6.098 127.369 121.223 0.081 0.000 2.477 48 L HA 0.109 4.450 4.340 0.002 0.000 0.272 48 L C 0.026 176.827 176.870 -0.115 0.000 1.157 48 L CA 0.557 55.279 54.840 -0.196 0.000 0.889 48 L CB 0.312 42.275 42.059 -0.159 0.000 1.158 48 L HN 0.897 nan 8.230 nan 0.000 0.473 49 L N 2.992 124.136 121.223 -0.131 0.000 2.269 49 L HA 0.242 4.584 4.340 0.002 0.000 0.200 49 L C 0.628 177.502 176.870 0.007 0.000 1.069 49 L CA 0.692 55.465 54.840 -0.112 0.000 0.804 49 L CB -0.161 41.772 42.059 -0.211 0.000 0.987 49 L HN 0.791 nan 8.230 nan 0.000 0.468 50 T N -2.113 112.482 114.554 0.068 0.000 2.916 50 T HA 0.558 4.910 4.350 0.002 0.000 0.305 50 T C -1.043 173.760 174.700 0.172 0.000 1.119 50 T CA -0.611 61.561 62.100 0.120 0.000 1.008 50 T CB 2.162 71.106 68.868 0.127 0.000 1.129 50 T HN 0.135 nan 8.240 nan 0.000 0.480 51 Y N -1.071 119.237 120.300 0.014 0.000 2.638 51 Y HA 0.727 5.278 4.550 0.002 0.000 0.339 51 Y C 0.074 175.992 175.900 0.031 0.000 1.084 51 Y CA -1.546 56.555 58.100 0.002 0.000 1.068 51 Y CB 0.618 39.063 38.460 -0.025 0.000 1.294 51 Y HN 0.874 nan 8.280 nan 0.000 0.480 52 E N 1.159 121.418 120.200 0.098 0.000 2.238 52 E HA -0.255 4.096 4.350 0.002 0.000 0.219 52 E C 0.303 176.881 176.600 -0.037 0.000 1.275 52 E CA 0.845 57.253 56.400 0.013 0.000 0.714 52 E CB -1.298 28.380 29.700 -0.036 0.000 1.154 52 E HN 0.832 nan 8.360 nan 0.000 0.363 53 V N -1.626 118.307 119.914 0.031 0.000 0.558 53 V HA -0.503 3.618 4.120 0.002 0.000 0.092 53 V C 1.300 177.418 176.094 0.040 0.000 2.022 53 V CA 2.729 65.068 62.300 0.066 0.000 3.478 53 V CB -1.302 30.552 31.823 0.050 0.000 0.770 53 V HN 0.815 nan 8.190 nan 0.000 0.801 54 N N -0.398 118.274 118.700 -0.048 0.000 2.197 54 N HA 0.178 4.919 4.740 0.002 0.000 0.228 54 N C 0.099 175.521 175.510 -0.146 0.000 1.212 54 N CA -0.506 52.506 53.050 -0.062 0.000 0.883 54 N CB 0.573 39.038 38.487 -0.036 0.000 1.107 54 N HN 0.564 nan 8.380 nan 0.000 0.519 55 K N 1.413 121.616 120.400 -0.329 0.000 2.118 55 K HA 0.362 4.683 4.320 0.002 0.000 0.267 55 K C -0.355 176.044 176.600 -0.335 0.000 0.991 55 K CA -0.421 55.589 56.287 -0.462 0.000 0.916 55 K CB 1.853 33.769 32.500 -0.972 0.000 1.041 55 K HN 0.128 nan 8.250 nan 0.000 0.455 56 R N 2.146 122.586 120.500 -0.100 0.000 2.514 56 R HA 0.355 4.697 4.340 0.002 0.000 0.301 56 R C -2.292 174.123 176.300 0.192 0.000 0.962 56 R CA -1.832 54.308 56.100 0.066 0.000 0.882 56 R CB 1.206 31.548 30.300 0.069 0.000 1.143 56 R HN 0.424 nan 8.270 nan 0.000 0.452 57 P HA 0.062 nan 4.420 nan 0.000 0.277 57 P C -0.523 176.846 177.300 0.115 0.000 1.271 57 P CA -0.557 62.663 63.100 0.201 0.000 0.795 57 P CB 0.633 32.401 31.700 0.113 0.000 1.101 58 S N -0.206 115.545 115.700 0.085 0.000 2.544 58 S HA 0.343 4.814 4.470 0.002 0.000 0.290 58 S C 1.341 175.976 174.600 0.059 0.000 1.276 58 S CA 1.223 59.462 58.200 0.064 0.000 1.075 58 S CB -1.319 61.910 63.200 0.048 0.000 0.849 58 S HN 0.838 nan 8.310 nan 0.000 0.494 59 G N 2.862 111.699 108.800 0.062 0.000 2.175 59 G HA2 -0.216 3.745 3.960 0.002 0.000 0.244 59 G HA3 -0.216 3.745 3.960 0.002 0.000 0.244 59 G C 0.009 174.957 174.900 0.081 0.000 0.982 59 G CA 0.027 45.166 45.100 0.063 0.000 0.641 59 G HN 0.869 nan 8.290 nan 0.000 0.527 60 V N 1.943 121.911 119.914 0.090 0.000 2.432 60 V HA 0.635 4.756 4.120 0.002 0.000 0.275 60 V C 1.235 177.437 176.094 0.180 0.000 1.043 60 V CA 0.152 62.523 62.300 0.118 0.000 0.925 60 V CB 1.433 33.300 31.823 0.073 0.000 0.985 60 V HN 0.743 nan 8.190 nan 0.000 0.466 61 S N 2.959 118.819 115.700 0.267 0.000 2.566 61 S HA -0.025 4.446 4.470 0.002 0.000 0.280 61 S C 1.014 175.739 174.600 0.209 0.000 1.343 61 S CA 0.092 58.425 58.200 0.222 0.000 1.036 61 S CB 0.464 63.793 63.200 0.216 0.000 0.866 61 S HN 0.946 nan 8.310 nan 0.000 0.526 62 D N 2.849 123.305 120.400 0.093 0.000 2.324 62 D HA 0.012 4.653 4.640 0.002 0.000 0.235 62 D C 1.349 177.643 176.300 -0.011 0.000 1.095 62 D CA 0.256 54.289 54.000 0.056 0.000 0.871 62 D CB -0.230 40.587 40.800 0.027 0.000 0.906 62 D HN 0.576 nan 8.370 nan 0.000 0.522 63 R N -0.704 119.744 120.500 -0.087 0.000 2.189 63 R HA 0.085 4.426 4.340 0.002 0.000 0.218 63 R C -0.063 176.014 176.300 -0.371 0.000 1.074 63 R CA 0.378 56.313 56.100 -0.275 0.000 0.991 63 R CB -0.035 29.993 30.300 -0.454 0.000 0.883 63 R HN 0.164 nan 8.270 nan 0.000 0.457 64 F N 0.625 120.557 119.950 -0.030 0.000 2.410 64 F HA 0.217 4.745 4.527 0.001 0.000 0.349 64 F C 0.390 176.151 175.800 -0.065 0.000 1.117 64 F CA -0.562 57.405 58.000 -0.055 0.000 1.104 64 F CB 1.639 40.630 39.000 -0.014 0.000 1.122 64 F HN -0.167 nan 8.300 nan 0.000 0.483 65 S N 1.250 116.985 115.700 0.058 0.000 2.536 65 S HA 0.878 5.349 4.470 0.002 0.000 0.271 65 S C -0.667 173.905 174.600 -0.047 0.000 1.134 65 S CA -0.870 57.334 58.200 0.007 0.000 0.897 65 S CB 1.551 64.740 63.200 -0.019 0.000 1.094 65 S HN 0.902 nan 8.310 nan 0.000 0.473 66 G N 0.658 109.447 108.800 -0.018 0.000 2.489 66 G HA2 0.789 4.750 3.960 0.002 0.000 0.327 66 G HA3 0.789 4.750 3.960 0.002 0.000 0.327 66 G C -0.666 174.253 174.900 0.032 0.000 1.189 66 G CA -0.622 44.477 45.100 -0.002 0.000 0.962 66 G HN 1.665 nan 8.290 nan 0.000 0.486 67 S N -0.260 115.483 115.700 0.071 0.000 2.570 67 S HA 0.753 5.224 4.470 0.002 0.000 0.270 67 S C -1.414 173.249 174.600 0.105 0.000 1.149 67 S CA -0.989 57.249 58.200 0.064 0.000 0.837 67 S CB 2.623 65.840 63.200 0.028 0.000 1.124 67 S HN 0.682 nan 8.310 nan 0.000 0.465 68 K N 0.750 121.198 120.400 0.080 0.000 2.507 68 K HA 0.565 4.886 4.320 0.002 0.000 0.251 68 K C -1.735 174.897 176.600 0.054 0.000 0.943 68 K CA -0.279 56.057 56.287 0.081 0.000 0.794 68 K CB 2.094 34.640 32.500 0.077 0.000 1.188 68 K HN 0.760 nan 8.250 nan 0.000 0.428 69 S N 2.819 118.549 115.700 0.049 0.000 2.746 69 S HA 0.572 5.043 4.470 0.002 0.000 0.273 69 S C 0.190 174.809 174.600 0.031 0.000 1.172 69 S CA 0.602 58.822 58.200 0.034 0.000 1.116 69 S CB 0.196 63.413 63.200 0.029 0.000 1.057 69 S HN 1.069 nan 8.310 nan 0.000 0.483 70 G N 5.092 113.907 108.800 0.026 0.000 2.536 70 G HA2 -0.333 3.628 3.960 0.002 0.000 0.280 70 G HA3 -0.333 3.628 3.960 0.002 0.000 0.280 70 G C 0.551 175.461 174.900 0.018 0.000 1.152 70 G CA 0.522 45.634 45.100 0.019 0.000 0.970 70 G HN 0.707 nan 8.290 nan 0.000 0.549 71 N N 1.394 120.103 118.700 0.015 0.000 2.383 71 N HA 0.334 5.075 4.740 0.002 0.000 0.192 71 N C 0.151 175.675 175.510 0.023 0.000 1.141 71 N CA 1.096 54.153 53.050 0.011 0.000 0.851 71 N CB 0.076 38.566 38.487 0.005 0.000 0.976 71 N HN 0.529 nan 8.380 nan 0.000 0.465 72 S N -0.638 115.086 115.700 0.039 0.000 2.536 72 S HA 0.837 5.308 4.470 0.002 0.000 0.298 72 S C -0.882 173.773 174.600 0.092 0.000 1.083 72 S CA -0.788 57.450 58.200 0.063 0.000 0.995 72 S CB 2.005 65.243 63.200 0.063 0.000 1.058 72 S HN 0.251 nan 8.310 nan 0.000 0.488 73 A N 1.634 124.541 122.820 0.146 0.000 2.413 73 A HA 0.908 5.229 4.320 0.002 0.000 0.307 73 A C -0.567 177.239 177.584 0.370 0.000 1.087 73 A CA -0.644 51.530 52.037 0.229 0.000 0.750 73 A CB 1.638 20.766 19.000 0.213 0.000 1.296 73 A HN 0.613 nan 8.150 nan 0.000 0.423 74 S N -0.383 115.523 115.700 0.343 0.000 2.549 74 S HA 0.661 5.132 4.470 0.002 0.000 0.280 74 S C -1.572 172.946 174.600 -0.136 0.000 1.109 74 S CA -0.397 57.909 58.200 0.176 0.000 0.905 74 S CB 1.574 64.800 63.200 0.043 0.000 1.081 74 S HN 0.991 nan 8.310 nan 0.000 0.477 75 L N 2.597 123.433 121.223 -0.645 0.000 2.325 75 L HA 0.690 5.032 4.340 0.002 0.000 0.281 75 L C -0.734 175.843 176.870 -0.488 0.000 1.004 75 L CA 0.292 54.588 54.840 -0.907 0.000 0.823 75 L CB 1.589 42.581 42.059 -1.779 0.000 1.236 75 L HN 0.611 nan 8.230 nan 0.000 0.415 76 T N 6.443 120.821 114.554 -0.294 0.000 2.797 76 T HA 0.620 4.971 4.350 0.002 0.000 0.279 76 T C -0.281 174.299 174.700 -0.199 0.000 0.991 76 T CA -0.070 61.901 62.100 -0.215 0.000 0.979 76 T CB 0.833 69.613 68.868 -0.147 0.000 0.943 76 T HN 0.421 nan 8.240 nan 0.000 0.444 77 I N 3.424 123.856 120.570 -0.230 0.000 2.382 77 I HA 0.354 4.525 4.170 0.002 0.000 0.286 77 I C 0.502 176.462 176.117 -0.263 0.000 1.002 77 I CA -0.578 60.541 61.300 -0.301 0.000 1.135 77 I CB 1.509 39.329 38.000 -0.299 0.000 1.288 77 I HN 0.623 nan 8.210 nan 0.000 0.448 78 S N 3.682 119.216 115.700 -0.277 0.000 2.608 78 S HA 0.731 5.202 4.470 0.002 0.000 0.291 78 S C 0.654 175.137 174.600 -0.195 0.000 1.146 78 S CA -0.127 57.957 58.200 -0.193 0.000 1.043 78 S CB 1.714 64.825 63.200 -0.149 0.000 1.037 78 S HN 1.167 nan 8.310 nan 0.000 0.520 79 G N 0.938 109.659 108.800 -0.132 0.000 2.333 79 G HA2 -0.186 3.775 3.960 0.002 0.000 0.296 79 G HA3 -0.186 3.775 3.960 0.002 0.000 0.296 79 G C -0.225 174.609 174.900 -0.110 0.000 1.059 79 G CA -0.218 44.819 45.100 -0.106 0.000 1.050 79 G HN 0.876 nan 8.290 nan 0.000 0.508 80 L N -0.132 121.033 121.223 -0.097 0.000 2.615 80 L HA 0.190 4.531 4.340 0.002 0.000 0.284 80 L C 0.893 177.749 176.870 -0.024 0.000 1.237 80 L CA 1.049 55.848 54.840 -0.068 0.000 0.905 80 L CB 0.407 42.438 42.059 -0.047 0.000 1.149 80 L HN 0.613 nan 8.230 nan 0.000 0.499 81 Q N 2.005 121.809 119.800 0.007 0.000 2.351 81 Q HA 0.538 4.879 4.340 0.002 0.000 0.273 81 Q C 0.812 176.860 176.000 0.080 0.000 1.077 81 Q CA -0.231 55.595 55.803 0.039 0.000 0.843 81 Q CB 1.677 30.443 28.738 0.045 0.000 1.367 81 Q HN 0.761 nan 8.270 nan 0.000 0.449 82 A N 1.378 124.246 122.820 0.080 0.000 1.940 82 A HA -0.215 4.106 4.320 0.002 0.000 0.219 82 A C 1.492 179.161 177.584 0.141 0.000 1.176 82 A CA 1.853 53.951 52.037 0.102 0.000 0.631 82 A CB -0.422 18.627 19.000 0.082 0.000 0.814 82 A HN 0.823 nan 8.150 nan 0.000 0.446 83 E N 0.093 120.378 120.200 0.141 0.000 2.515 83 E HA -0.148 4.203 4.350 0.002 0.000 0.201 83 E C -0.043 176.753 176.600 0.327 0.000 1.071 83 E CA 0.982 57.493 56.400 0.185 0.000 0.880 83 E CB -0.363 29.411 29.700 0.123 0.000 0.828 83 E HN 0.563 nan 8.360 nan 0.000 0.540 84 D N 1.442 122.017 120.400 0.292 0.000 2.350 84 D HA -0.036 4.605 4.640 0.002 0.000 0.213 84 D C 0.277 176.791 176.300 0.358 0.000 1.031 84 D CA 0.171 54.398 54.000 0.379 0.000 0.861 84 D CB 0.065 41.049 40.800 0.307 0.000 0.926 84 D HN 0.382 nan 8.370 nan 0.000 0.520 85 E N 0.901 121.265 120.200 0.274 0.000 2.351 85 E HA 0.301 4.652 4.350 0.002 0.000 0.266 85 E C -0.504 176.186 176.600 0.149 0.000 1.031 85 E CA -0.241 56.288 56.400 0.215 0.000 0.911 85 E CB 0.358 30.170 29.700 0.186 0.000 0.986 85 E HN 0.110 nan 8.360 nan 0.000 0.446 86 A N 4.542 127.412 122.820 0.083 0.000 2.428 86 A HA 0.281 4.602 4.320 0.002 0.000 0.304 86 A C -1.671 175.826 177.584 -0.146 0.000 1.085 86 A CA -0.904 51.018 52.037 -0.192 0.000 0.605 86 A CB 0.874 19.437 19.000 -0.728 0.000 1.393 86 A HN 0.619 nan 8.150 nan 0.000 0.541 87 D N 0.167 120.387 120.400 -0.300 0.000 2.168 87 D HA 0.599 5.240 4.640 0.002 0.000 0.246 87 D C -1.569 174.447 176.300 -0.474 0.000 1.050 87 D CA 0.698 54.536 54.000 -0.270 0.000 0.857 87 D CB 1.056 41.704 40.800 -0.253 0.000 1.169 87 D HN 0.343 nan 8.370 nan 0.000 0.453 88 Y N 1.166 121.317 120.300 -0.249 0.000 2.350 88 Y HA 0.322 4.874 4.550 0.002 0.000 0.338 88 Y C -0.560 175.278 175.900 -0.104 0.000 0.961 88 Y CA -0.834 57.244 58.100 -0.036 0.000 1.100 88 Y CB 1.195 39.729 38.460 0.123 0.000 1.179 88 Y HN 0.222 nan 8.280 nan 0.000 0.454 89 Y N 2.188 122.758 120.300 0.449 0.000 2.341 89 Y HA 0.496 5.047 4.550 0.001 0.000 0.338 89 Y C 0.331 176.337 175.900 0.176 0.000 0.965 89 Y CA -1.444 56.855 58.100 0.332 0.000 1.108 89 Y CB 1.080 39.744 38.460 0.341 0.000 1.180 89 Y HN 0.749 nan 8.280 nan 0.000 0.458 90 c N 0.833 119.310 118.600 -0.205 0.000 2.362 90 c HA 0.956 5.527 4.570 0.002 0.000 0.363 90 c C 0.283 174.185 174.090 -0.313 0.000 1.220 90 c CA -0.548 55.227 56.329 -0.922 0.000 2.379 90 c CB 0.571 42.162 42.510 -1.532 0.000 2.351 90 c HN 0.950 nan 8.230 nan 0.000 0.582 91 S N 0.078 115.561 115.700 -0.361 0.000 2.615 91 S HA 0.794 5.265 4.470 0.002 0.000 0.269 91 S C -0.980 173.471 174.600 -0.248 0.000 1.161 91 S CA -0.113 57.891 58.200 -0.327 0.000 0.817 91 S CB 1.284 64.172 63.200 -0.520 0.000 1.131 91 S HN 2.088 nan 8.310 nan 0.000 0.467 92 S N -0.053 115.512 115.700 -0.225 0.000 2.537 92 S HA 0.555 5.026 4.470 0.002 0.000 0.270 92 S C -1.822 172.737 174.600 -0.068 0.000 1.142 92 S CA -0.670 57.468 58.200 -0.103 0.000 0.870 92 S CB 1.096 64.241 63.200 -0.091 0.000 1.112 92 S HN 1.053 nan 8.310 nan 0.000 0.466 93 Y N 3.013 123.263 120.300 -0.083 0.000 2.442 93 Y HA 0.425 4.976 4.550 0.002 0.000 0.330 93 Y C -0.028 175.841 175.900 -0.053 0.000 1.129 93 Y CA 0.207 58.273 58.100 -0.056 0.000 1.365 93 Y CB 0.676 39.135 38.460 -0.002 0.000 1.233 93 Y HN 0.686 nan 8.280 nan 0.000 0.529 94 D N 4.176 124.106 120.400 -0.783 0.000 2.414 94 D HA 0.239 4.881 4.640 0.002 0.000 0.232 94 D C 0.910 176.777 176.300 -0.721 0.000 1.070 94 D CA 0.021 53.697 54.000 -0.541 0.000 0.839 94 D CB 1.452 42.051 40.800 -0.334 0.000 1.079 94 D HN 0.881 nan 8.370 nan 0.000 0.521 95 G N 2.214 110.782 108.800 -0.385 0.000 2.443 95 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 95 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 95 G C 1.455 176.280 174.900 -0.125 0.000 1.131 95 G CA 1.123 46.126 45.100 -0.162 0.000 0.775 95 G HN 0.546 nan 8.290 nan 0.000 0.547 96 S N 0.962 116.580 115.700 -0.137 0.000 2.382 96 S HA -0.112 4.359 4.470 0.002 0.000 0.228 96 S C 2.124 176.670 174.600 -0.091 0.000 1.027 96 S CA 1.902 60.048 58.200 -0.090 0.000 0.991 96 S CB -0.355 62.795 63.200 -0.083 0.000 0.823 96 S HN 0.629 nan 8.310 nan 0.000 0.469 97 S N 0.127 115.742 115.700 -0.140 0.000 2.650 97 S HA 0.210 4.681 4.470 0.002 0.000 0.240 97 S C 0.624 175.154 174.600 -0.115 0.000 1.007 97 S CA 0.519 58.655 58.200 -0.107 0.000 0.984 97 S CB -0.569 62.571 63.200 -0.100 0.000 0.910 97 S HN 1.306 nan 8.310 nan 0.000 0.509 98 T N -0.414 114.037 114.554 -0.173 0.000 3.639 98 T HA -0.162 4.190 4.350 0.002 0.000 0.386 98 T C 0.054 174.718 174.700 -0.060 0.000 0.764 98 T CA 0.891 62.940 62.100 -0.085 0.000 1.954 98 T CB -2.769 66.157 68.868 0.096 0.000 1.755 98 T HN 0.584 nan 8.240 nan 0.000 0.715 99 S N -1.007 114.530 115.700 -0.272 0.000 2.607 99 S HA 0.685 5.156 4.470 0.002 0.000 0.273 99 S C -0.156 174.319 174.600 -0.208 0.000 1.148 99 S CA -0.806 57.324 58.200 -0.117 0.000 0.833 99 S CB 2.165 65.317 63.200 -0.079 0.000 1.130 99 S HN 0.489 nan 8.310 nan 0.000 0.470 100 V N 2.145 122.008 119.914 -0.084 0.000 2.530 100 V HA 0.394 4.515 4.120 0.002 0.000 0.282 100 V C -0.350 175.591 176.094 -0.255 0.000 1.048 100 V CA -0.191 62.002 62.300 -0.178 0.000 0.997 100 V CB 1.311 33.003 31.823 -0.218 0.000 0.987 100 V HN 0.643 nan 8.190 nan 0.000 0.477 101 V N 5.850 125.581 119.914 -0.305 0.000 2.513 101 V HA 0.522 4.643 4.120 0.002 0.000 0.299 101 V C -0.487 175.404 176.094 -0.339 0.000 1.035 101 V CA -0.558 61.618 62.300 -0.206 0.000 0.889 101 V CB 1.647 33.385 31.823 -0.141 0.000 0.988 101 V HN 0.634 nan 8.190 nan 0.000 0.440 102 F N 1.701 121.599 119.950 -0.085 0.000 2.458 102 F HA 0.714 5.242 4.527 0.002 0.000 0.330 102 F C 1.070 176.858 175.800 -0.019 0.000 1.082 102 F CA -0.264 57.693 58.000 -0.071 0.000 0.995 102 F CB 1.491 40.397 39.000 -0.158 0.000 1.170 102 F HN 0.616 nan 8.300 nan 0.000 0.478 103 G N 0.393 109.314 108.800 0.203 0.000 2.653 103 G HA2 0.353 4.314 3.960 0.002 0.000 0.265 103 G HA3 0.353 4.314 3.960 0.002 0.000 0.265 103 G C 1.030 176.086 174.900 0.260 0.000 1.237 103 G CA -0.229 44.964 45.100 0.156 0.000 0.946 103 G HN 0.915 nan 8.290 nan 0.000 0.522 104 G N -1.574 107.338 108.800 0.186 0.000 2.650 104 G HA2 0.464 4.426 3.960 0.002 0.000 0.214 104 G HA3 0.464 4.426 3.960 0.002 0.000 0.214 104 G C 0.963 176.009 174.900 0.242 0.000 1.136 104 G CA 0.979 46.194 45.100 0.192 0.000 0.789 104 G HN 1.990 nan 8.290 nan 0.000 0.536 105 G N -1.801 107.103 108.800 0.173 0.000 2.712 105 G HA2 0.169 4.130 3.960 0.002 0.000 0.686 105 G HA3 0.169 4.130 3.960 0.002 0.000 0.686 105 G C -0.605 174.235 174.900 -0.101 0.000 1.181 105 G CA -0.382 44.588 45.100 -0.216 0.000 0.762 105 G HN 0.604 nan 8.290 nan 0.000 0.641 106 T N 1.802 116.288 114.554 -0.113 0.000 2.840 106 T HA 0.541 4.892 4.350 0.002 0.000 0.287 106 T C 0.020 174.724 174.700 0.007 0.000 0.991 106 T CA -0.603 61.500 62.100 0.006 0.000 0.964 106 T CB 1.685 70.610 68.868 0.095 0.000 0.954 106 T HN 0.722 nan 8.240 nan 0.000 0.438 107 K N 3.420 123.817 120.400 -0.005 0.000 2.285 107 K HA 0.483 4.804 4.320 0.002 0.000 0.286 107 K C -0.967 175.652 176.600 0.032 0.000 1.072 107 K CA -0.891 55.400 56.287 0.007 0.000 0.913 107 K CB 0.096 32.584 32.500 -0.021 0.000 1.067 107 K HN 0.454 nan 8.250 nan 0.000 0.479 108 L N 4.112 125.395 121.223 0.099 0.000 2.282 108 L HA 0.506 4.847 4.340 0.002 0.000 0.288 108 L C -0.916 175.992 176.870 0.063 0.000 1.033 108 L CA 0.281 55.162 54.840 0.068 0.000 0.807 108 L CB 1.624 43.731 42.059 0.080 0.000 1.209 108 L HN 0.667 nan 8.230 nan 0.000 0.423 109 T N 4.552 119.112 114.554 0.012 0.000 2.771 109 T HA 0.445 4.796 4.350 0.002 0.000 0.281 109 T C -0.470 174.254 174.700 0.040 0.000 0.982 109 T CA -0.389 61.719 62.100 0.013 0.000 0.978 109 T CB 1.435 70.249 68.868 -0.090 0.000 0.930 109 T HN 0.336 nan 8.240 nan 0.000 0.447 110 V N 5.511 125.483 119.914 0.096 0.000 2.339 110 V HA 0.210 4.331 4.120 0.002 0.000 0.261 110 V C 0.500 176.689 176.094 0.159 0.000 1.058 110 V CA -0.662 61.700 62.300 0.103 0.000 0.897 110 V CB 0.087 31.976 31.823 0.110 0.000 1.052 110 V HN 0.778 nan 8.190 nan 0.000 0.480 111 L N 4.879 126.194 121.223 0.152 0.000 2.791 111 L HA 0.066 4.407 4.340 0.002 0.000 0.276 111 L C 1.600 178.599 176.870 0.215 0.000 1.136 111 L CA 0.472 55.469 54.840 0.262 0.000 1.008 111 L CB -0.089 42.085 42.059 0.192 0.000 1.348 111 L HN 0.761 nan 8.230 nan 0.000 0.476 112 G N 3.475 112.417 108.800 0.236 0.000 3.088 112 G HA2 0.128 4.090 3.960 0.002 0.000 0.217 112 G HA3 0.128 4.090 3.960 0.002 0.000 0.217 112 G C 0.342 175.222 174.900 -0.033 0.000 1.159 112 G CA 0.055 45.200 45.100 0.075 0.000 0.760 112 G HN 0.700 nan 8.290 nan 0.000 0.550 113 Q N -0.974 118.788 119.800 -0.063 0.000 2.685 113 Q HA 0.488 4.829 4.340 0.002 0.000 0.301 113 Q C -3.307 172.701 176.000 0.013 0.000 0.924 113 Q CA -1.806 53.925 55.803 -0.120 0.000 0.755 113 Q CB 0.865 29.413 28.738 -0.317 0.000 1.470 113 Q HN -0.111 nan 8.270 nan 0.000 0.434 114 P HA 0.150 nan 4.420 nan 0.000 0.272 114 P C -1.149 176.291 177.300 0.233 0.000 1.223 114 P CA -0.307 62.861 63.100 0.114 0.000 0.784 114 P CB 0.486 32.227 31.700 0.068 0.000 0.923 115 K N 1.118 121.673 120.400 0.257 0.000 2.412 115 K HA 0.455 4.776 4.320 0.002 0.000 0.281 115 K C -0.208 176.563 176.600 0.285 0.000 1.027 115 K CA -0.064 56.419 56.287 0.326 0.000 0.989 115 K CB 0.394 33.014 32.500 0.201 0.000 0.935 115 K HN 0.455 nan 8.250 nan 0.000 0.475 116 A N 2.397 125.436 122.820 0.365 0.000 2.304 116 A HA 0.589 4.910 4.320 0.002 0.000 0.314 116 A C -0.359 177.372 177.584 0.246 0.000 1.187 116 A CA -0.739 51.451 52.037 0.255 0.000 0.810 116 A CB 1.158 20.281 19.000 0.204 0.000 1.183 116 A HN 0.763 nan 8.150 nan 0.000 0.487 117 A N 4.173 127.095 122.820 0.171 0.000 2.386 117 A HA 0.676 4.998 4.320 0.002 0.000 0.248 117 A C -2.203 175.386 177.584 0.008 0.000 1.082 117 A CA -1.201 50.891 52.037 0.092 0.000 0.789 117 A CB -0.260 18.804 19.000 0.107 0.000 1.025 117 A HN 0.636 nan 8.150 nan 0.000 0.490 118 P HA 0.222 nan 4.420 nan 0.000 0.279 118 P C -0.576 176.730 177.300 0.009 0.000 1.239 118 P CA -0.168 62.919 63.100 -0.021 0.000 0.789 118 P CB 1.144 32.706 31.700 -0.229 0.000 0.933 119 S N 1.182 116.919 115.700 0.060 0.000 2.537 119 S HA 0.364 4.835 4.470 0.002 0.000 0.275 119 S C 0.034 174.654 174.600 0.034 0.000 1.272 119 S CA -0.480 57.744 58.200 0.040 0.000 1.050 119 S CB 0.523 63.756 63.200 0.055 0.000 0.961 119 S HN 0.237 nan 8.310 nan 0.000 0.496 120 V N 3.725 123.640 119.914 0.001 0.000 2.483 120 V HA 0.488 4.609 4.120 0.002 0.000 0.297 120 V C -0.290 175.790 176.094 -0.023 0.000 1.027 120 V CA -0.628 61.664 62.300 -0.013 0.000 0.855 120 V CB 1.925 33.711 31.823 -0.063 0.000 0.995 120 V HN 0.912 nan 8.190 nan 0.000 0.424 121 T N 6.069 120.625 114.554 0.003 0.000 2.812 121 T HA 0.631 4.982 4.350 0.002 0.000 0.282 121 T C -0.846 173.808 174.700 -0.077 0.000 0.990 121 T CA -0.376 61.671 62.100 -0.089 0.000 0.960 121 T CB 1.678 70.510 68.868 -0.061 0.000 0.948 121 T HN 0.368 nan 8.240 nan 0.000 0.438 122 L N 3.761 124.872 121.223 -0.188 0.000 2.322 122 L HA 0.754 5.096 4.340 0.002 0.000 0.281 122 L C -1.707 175.056 176.870 -0.178 0.000 1.014 122 L CA -0.794 54.019 54.840 -0.045 0.000 0.815 122 L CB 0.512 42.558 42.059 -0.022 0.000 1.247 122 L HN 0.534 nan 8.230 nan 0.000 0.421 123 F N 5.975 125.973 119.950 0.079 0.000 2.495 123 F HA 0.687 5.215 4.527 0.002 0.000 0.327 123 F C -1.997 173.817 175.800 0.023 0.000 1.103 123 F CA -1.689 56.341 58.000 0.050 0.000 0.949 123 F CB 1.494 40.509 39.000 0.026 0.000 1.142 123 F HN 0.418 nan 8.300 nan 0.000 0.457 124 P HA 0.335 nan 4.420 nan 0.000 0.280 124 P C -2.803 174.430 177.300 -0.112 0.000 1.272 124 P CA -2.115 60.983 63.100 -0.003 0.000 0.819 124 P CB 0.569 32.357 31.700 0.147 0.000 1.122 125 P HA 0.003 nan 4.420 nan 0.000 0.264 125 P C 0.206 177.419 177.300 -0.145 0.000 1.183 125 P CA 0.489 63.377 63.100 -0.354 0.000 0.763 125 P CB -0.049 31.256 31.700 -0.658 0.000 0.807 126 S N 1.146 116.786 115.700 -0.101 0.000 2.576 126 S HA 0.094 4.565 4.470 0.002 0.000 0.276 126 S C 1.490 176.071 174.600 -0.032 0.000 1.339 126 S CA 0.032 58.207 58.200 -0.042 0.000 1.039 126 S CB 0.590 63.761 63.200 -0.048 0.000 0.902 126 S HN 0.508 nan 8.310 nan 0.000 0.516 127 S N 1.461 117.163 115.700 0.003 0.000 2.370 127 S HA -0.273 4.198 4.470 0.002 0.000 0.226 127 S C 1.631 176.234 174.600 0.004 0.000 1.033 127 S CA 1.243 59.454 58.200 0.018 0.000 1.011 127 S CB -0.992 62.227 63.200 0.032 0.000 0.852 127 S HN 0.984 nan 8.310 nan 0.000 0.457 128 E N 1.505 121.701 120.200 -0.007 0.000 2.409 128 E HA -0.116 4.235 4.350 0.002 0.000 0.198 128 E C 1.921 178.508 176.600 -0.022 0.000 1.024 128 E CA 1.125 57.518 56.400 -0.011 0.000 0.861 128 E CB -0.234 29.457 29.700 -0.016 0.000 0.788 128 E HN 0.830 nan 8.360 nan 0.000 0.521 129 E N 0.760 120.939 120.200 -0.036 0.000 2.102 129 E HA -0.063 4.288 4.350 0.002 0.000 0.190 129 E C 2.040 178.616 176.600 -0.041 0.000 0.971 129 E CA 0.399 56.768 56.400 -0.052 0.000 0.821 129 E CB -0.009 29.640 29.700 -0.085 0.000 0.777 129 E HN 0.367 nan 8.360 nan 0.000 0.460 130 L N 1.012 122.216 121.223 -0.031 0.000 2.131 130 L HA -0.165 4.176 4.340 0.002 0.000 0.210 130 L C 2.630 179.511 176.870 0.019 0.000 1.092 130 L CA 0.962 55.803 54.840 0.002 0.000 0.759 130 L CB -0.244 41.841 42.059 0.042 0.000 0.903 130 L HN 0.209 nan 8.230 nan 0.000 0.435 131 Q N 0.611 120.419 119.800 0.014 0.000 2.439 131 Q HA -0.114 4.227 4.340 0.002 0.000 0.211 131 Q C 1.111 177.116 176.000 0.008 0.000 0.978 131 Q CA 1.388 57.200 55.803 0.015 0.000 0.897 131 Q CB 0.027 28.771 28.738 0.010 0.000 0.956 131 Q HN 0.418 nan 8.270 nan 0.000 0.483 132 A N -0.447 122.373 122.820 -0.001 0.000 2.643 132 A HA 0.374 4.695 4.320 0.002 0.000 0.295 132 A C -0.175 177.406 177.584 -0.005 0.000 1.065 132 A CA -0.090 51.944 52.037 -0.005 0.000 0.986 132 A CB -0.368 18.624 19.000 -0.014 0.000 1.212 132 A HN 0.405 nan 8.150 nan 0.000 0.516 133 N N -0.137 118.566 118.700 0.005 0.000 2.714 133 N HA -0.176 4.565 4.740 0.002 0.000 0.253 133 N C -0.728 174.780 175.510 -0.003 0.000 1.024 133 N CA 1.574 54.630 53.050 0.011 0.000 0.726 133 N CB -0.867 37.628 38.487 0.014 0.000 0.908 133 N HN 0.706 nan 8.380 nan 0.000 0.542 134 K N -0.454 119.933 120.400 -0.021 0.000 2.527 134 K HA 0.806 5.127 4.320 0.002 0.000 0.260 134 K C -1.390 175.156 176.600 -0.089 0.000 0.937 134 K CA -0.540 55.718 56.287 -0.048 0.000 0.826 134 K CB 1.960 34.426 32.500 -0.057 0.000 1.359 134 K HN 0.105 nan 8.250 nan 0.000 0.434 135 A N 1.767 124.509 122.820 -0.130 0.000 2.651 135 A HA 0.443 4.764 4.320 0.002 0.000 0.290 135 A C -1.087 176.323 177.584 -0.289 0.000 1.185 135 A CA -0.571 51.310 52.037 -0.260 0.000 0.746 135 A CB 0.828 19.670 19.000 -0.263 0.000 1.213 135 A HN 0.470 nan 8.150 nan 0.000 0.429 136 T N 2.733 117.122 114.554 -0.274 0.000 2.794 136 T HA 0.614 4.965 4.350 0.002 0.000 0.280 136 T C -0.305 174.241 174.700 -0.257 0.000 0.987 136 T CA -0.188 61.774 62.100 -0.229 0.000 0.993 136 T CB 0.983 69.761 68.868 -0.150 0.000 0.939 136 T HN 0.399 nan 8.240 nan 0.000 0.449 137 L N 2.995 124.068 121.223 -0.250 0.000 2.325 137 L HA 0.688 5.029 4.340 0.002 0.000 0.278 137 L C -0.509 176.420 176.870 0.099 0.000 1.023 137 L CA -0.755 54.014 54.840 -0.118 0.000 0.811 137 L CB 1.745 43.712 42.059 -0.152 0.000 1.249 137 L HN 0.380 nan 8.230 nan 0.000 0.431 138 V N 1.218 121.287 119.914 0.258 0.000 2.487 138 V HA 0.316 4.437 4.120 0.002 0.000 0.298 138 V C -0.723 175.655 176.094 0.473 0.000 1.028 138 V CA -0.679 61.820 62.300 0.332 0.000 0.860 138 V CB 1.805 33.697 31.823 0.115 0.000 0.991 138 V HN 0.867 nan 8.190 nan 0.000 0.427 139 c N 7.245 126.128 118.600 0.471 0.000 2.258 139 c HA 0.673 5.244 4.570 0.002 0.000 0.321 139 c C -0.246 173.988 174.090 0.241 0.000 1.168 139 c CA -0.610 55.887 56.329 0.279 0.000 1.531 139 c CB -0.369 42.169 42.510 0.046 0.000 2.095 139 c HN 0.826 nan 8.230 nan 0.000 0.449 140 L N 7.653 129.039 121.223 0.271 0.000 2.290 140 L HA 0.634 4.975 4.340 0.002 0.000 0.284 140 L C -0.492 176.476 176.870 0.164 0.000 1.078 140 L CA 0.367 55.347 54.840 0.233 0.000 0.815 140 L CB 0.625 42.873 42.059 0.314 0.000 1.162 140 L HN 0.631 nan 8.230 nan 0.000 0.435 141 I N 5.315 125.985 120.570 0.167 0.000 2.437 141 I HA 0.422 4.593 4.170 0.002 0.000 0.279 141 I C -0.302 176.023 176.117 0.345 0.000 1.028 141 I CA -0.037 61.356 61.300 0.155 0.000 1.142 141 I CB 1.215 39.229 38.000 0.023 0.000 1.266 141 I HN 0.710 nan 8.210 nan 0.000 0.461 142 S N 2.615 118.493 115.700 0.296 0.000 2.634 142 S HA 0.554 5.025 4.470 0.002 0.000 0.296 142 S C -0.356 174.403 174.600 0.265 0.000 1.104 142 S CA -0.754 57.615 58.200 0.282 0.000 0.920 142 S CB 1.982 65.272 63.200 0.150 0.000 1.111 142 S HN 0.642 nan 8.310 nan 0.000 0.493 143 D N 0.294 120.760 120.400 0.110 0.000 2.746 143 D HA -0.133 4.508 4.640 0.002 0.000 0.236 143 D C -0.520 175.858 176.300 0.130 0.000 1.129 143 D CA 1.171 55.203 54.000 0.055 0.000 0.691 143 D CB -1.756 39.080 40.800 0.061 0.000 1.077 143 D HN 0.553 nan 8.370 nan 0.000 0.432 144 F N -0.985 119.006 119.950 0.068 0.000 2.523 144 F HA 0.763 5.292 4.527 0.002 0.000 0.329 144 F C -0.546 175.430 175.800 0.294 0.000 1.061 144 F CA -1.450 56.559 58.000 0.015 0.000 0.967 144 F CB 1.313 40.132 39.000 -0.301 0.000 1.218 144 F HN -0.096 nan 8.300 nan 0.000 0.480 145 Y N 1.719 122.227 120.300 0.347 0.000 2.436 145 Y HA 0.533 5.084 4.550 0.002 0.000 0.327 145 Y C -3.074 173.087 175.900 0.435 0.000 1.138 145 Y CA -2.631 55.690 58.100 0.367 0.000 1.042 145 Y CB 2.316 40.911 38.460 0.224 0.000 1.302 145 Y HN 0.437 nan 8.280 nan 0.000 0.439 146 P HA 0.186 nan 4.420 nan 0.000 0.271 146 P C -0.115 177.153 177.300 -0.053 0.000 1.244 146 P CA 0.093 62.807 63.100 -0.643 0.000 0.793 146 P CB 0.697 32.103 31.700 -0.489 0.000 0.984 147 G N 0.005 108.548 108.800 -0.428 0.000 3.197 147 G HA2 0.431 4.392 3.960 0.002 0.000 0.257 147 G HA3 0.431 4.392 3.960 0.002 0.000 0.257 147 G C -0.325 174.472 174.900 -0.171 0.000 0.835 147 G CA 0.165 44.791 45.100 -0.790 0.000 2.001 147 G HN 0.620 nan 8.290 nan 0.000 0.625 148 A N 0.255 123.187 122.820 0.187 0.000 2.491 148 A HA 0.736 5.057 4.320 0.002 0.000 0.293 148 A C -0.634 177.012 177.584 0.104 0.000 1.047 148 A CA -0.302 51.796 52.037 0.102 0.000 0.735 148 A CB 1.451 20.443 19.000 -0.013 0.000 1.281 148 A HN 1.453 nan 8.150 nan 0.000 0.398 149 V N -0.686 119.229 119.914 0.001 0.000 3.159 149 V HA 0.987 5.108 4.120 0.002 0.000 0.308 149 V C -0.309 175.750 176.094 -0.059 0.000 1.190 149 V CA -0.168 62.079 62.300 -0.089 0.000 1.037 149 V CB 1.564 33.180 31.823 -0.344 0.000 1.060 149 V HN 1.625 nan 8.190 nan 0.000 0.437 150 T N -0.471 114.046 114.554 -0.061 0.000 2.863 150 T HA 0.861 5.212 4.350 0.002 0.000 0.285 150 T C -0.797 173.872 174.700 -0.052 0.000 1.009 150 T CA -0.701 61.377 62.100 -0.036 0.000 0.989 150 T CB 1.570 70.424 68.868 -0.024 0.000 1.004 150 T HN 1.198 nan 8.240 nan 0.000 0.455 151 V N 1.417 121.316 119.914 -0.026 0.000 2.656 151 V HA 0.877 4.998 4.120 0.002 0.000 0.307 151 V C -0.040 176.053 176.094 -0.002 0.000 1.051 151 V CA -0.979 61.293 62.300 -0.048 0.000 0.893 151 V CB 1.467 33.281 31.823 -0.014 0.000 0.999 151 V HN 1.382 nan 8.190 nan 0.000 0.426 152 A N 3.366 126.144 122.820 -0.071 0.000 2.414 152 A HA 0.904 5.225 4.320 0.002 0.000 0.306 152 A C -1.794 175.755 177.584 -0.058 0.000 1.054 152 A CA -0.520 51.527 52.037 0.016 0.000 0.724 152 A CB 1.186 20.192 19.000 0.011 0.000 1.267 152 A HN 0.759 nan 8.150 nan 0.000 0.418 153 W N 0.799 122.113 121.300 0.023 0.000 2.639 153 W HA 0.700 5.361 4.660 0.002 0.000 0.347 153 W C -0.131 176.429 176.519 0.069 0.000 1.067 153 W CA -0.268 57.109 57.345 0.053 0.000 1.218 153 W CB 2.022 31.512 29.460 0.049 0.000 1.393 153 W HN 0.552 nan 8.180 nan 0.000 0.557 154 K N 1.691 122.296 120.400 0.343 0.000 2.507 154 K HA 0.659 4.980 4.320 0.002 0.000 0.251 154 K C -0.970 175.767 176.600 0.228 0.000 0.943 154 K CA -0.814 55.605 56.287 0.220 0.000 0.794 154 K CB 2.006 34.574 32.500 0.113 0.000 1.188 154 K HN 0.409 nan 8.250 nan 0.000 0.428 155 A N 3.302 126.199 122.820 0.128 0.000 2.540 155 A HA 0.347 4.668 4.320 0.002 0.000 0.340 155 A C -0.656 176.906 177.584 -0.037 0.000 1.424 155 A CA -0.202 51.739 52.037 -0.160 0.000 0.940 155 A CB -0.098 18.792 19.000 -0.183 0.000 1.149 155 A HN 0.836 nan 8.150 nan 0.000 0.505 156 D N 1.756 122.099 120.400 -0.094 0.000 3.133 156 D HA -0.187 4.454 4.640 0.002 0.000 0.239 156 D C 0.886 177.199 176.300 0.022 0.000 1.136 156 D CA 1.671 55.666 54.000 -0.008 0.000 0.898 156 D CB -1.112 39.720 40.800 0.052 0.000 0.959 156 D HN 1.094 nan 8.370 nan 0.000 0.415 157 S N -1.328 114.382 115.700 0.016 0.000 2.443 157 S HA -0.334 4.137 4.470 0.002 0.000 0.241 157 S C 0.384 175.007 174.600 0.039 0.000 1.257 157 S CA 2.062 60.276 58.200 0.023 0.000 1.628 157 S CB -0.671 62.536 63.200 0.012 0.000 2.116 157 S HN 0.508 nan 8.310 nan 0.000 0.638 158 S N 3.596 119.329 115.700 0.055 0.000 2.439 158 S HA 0.498 4.970 4.470 0.002 0.000 0.282 158 S C -2.349 172.301 174.600 0.085 0.000 1.170 158 S CA -0.818 57.421 58.200 0.066 0.000 1.054 158 S CB 1.362 64.610 63.200 0.079 0.000 0.956 158 S HN 0.361 nan 8.310 nan 0.000 0.490 159 P HA -0.017 nan 4.420 nan 0.000 0.261 159 P C -0.727 176.638 177.300 0.109 0.000 1.173 159 P CA 0.074 63.230 63.100 0.093 0.000 0.760 159 P CB 0.313 32.054 31.700 0.069 0.000 0.783 160 V N 4.969 124.974 119.914 0.152 0.000 2.546 160 V HA 0.120 4.241 4.120 0.002 0.000 0.284 160 V C 1.348 177.497 176.094 0.092 0.000 1.050 160 V CA 0.216 62.596 62.300 0.133 0.000 0.981 160 V CB 1.112 33.042 31.823 0.179 0.000 0.990 160 V HN 0.640 nan 8.190 nan 0.000 0.474 161 K N 4.493 124.922 120.400 0.049 0.000 2.290 161 K HA 0.519 4.840 4.320 0.002 0.000 0.225 161 K C 0.813 177.405 176.600 -0.012 0.000 1.060 161 K CA 0.290 56.593 56.287 0.026 0.000 0.903 161 K CB 0.057 32.572 32.500 0.026 0.000 1.158 161 K HN 0.555 nan 8.250 nan 0.000 0.460 162 A N 0.784 123.591 122.820 -0.022 0.000 2.351 162 A HA 0.496 4.818 4.320 0.002 0.000 0.257 162 A C 0.930 178.455 177.584 -0.098 0.000 1.087 162 A CA 0.329 52.337 52.037 -0.049 0.000 0.798 162 A CB -0.167 18.815 19.000 -0.029 0.000 1.033 162 A HN 0.790 nan 8.150 nan 0.000 0.488 163 G N -0.240 108.487 108.800 -0.121 0.000 2.157 163 G HA2 -0.125 3.836 3.960 0.002 0.000 0.248 163 G HA3 -0.125 3.836 3.960 0.002 0.000 0.248 163 G C 0.055 174.781 174.900 -0.290 0.000 0.979 163 G CA 0.106 45.101 45.100 -0.175 0.000 0.650 163 G HN 1.346 nan 8.290 nan 0.000 0.529 164 V N 1.235 120.979 119.914 -0.283 0.000 2.439 164 V HA 0.668 4.789 4.120 0.002 0.000 0.282 164 V C -0.109 175.784 176.094 -0.335 0.000 1.039 164 V CA -0.545 61.534 62.300 -0.368 0.000 0.913 164 V CB 1.723 33.401 31.823 -0.243 0.000 0.983 164 V HN 0.285 nan 8.190 nan 0.000 0.460 165 E N 2.342 122.228 120.200 -0.523 0.000 2.272 165 E HA 0.571 4.922 4.350 0.002 0.000 0.269 165 E C -1.013 175.379 176.600 -0.346 0.000 0.877 165 E CA -0.465 55.634 56.400 -0.503 0.000 0.755 165 E CB 2.531 31.721 29.700 -0.850 0.000 1.192 165 E HN 0.639 nan 8.360 nan 0.000 0.422 166 T N 1.252 115.742 114.554 -0.107 0.000 2.886 166 T HA 0.392 4.743 4.350 0.002 0.000 0.292 166 T C 0.052 174.794 174.700 0.070 0.000 1.012 166 T CA -0.772 61.346 62.100 0.030 0.000 0.982 166 T CB 1.511 70.418 68.868 0.065 0.000 1.018 166 T HN 0.515 nan 8.240 nan 0.000 0.451 167 T N 0.626 115.259 114.554 0.131 0.000 2.849 167 T HA 0.482 4.833 4.350 0.002 0.000 0.284 167 T C -0.059 174.715 174.700 0.123 0.000 1.004 167 T CA -0.981 61.198 62.100 0.132 0.000 1.021 167 T CB 0.317 69.277 68.868 0.154 0.000 1.013 167 T HN 0.434 nan 8.240 nan 0.000 0.527 168 K N 2.267 122.732 120.400 0.110 0.000 2.322 168 K HA 0.315 4.636 4.320 0.002 0.000 0.283 168 K C -2.433 174.257 176.600 0.150 0.000 1.042 168 K CA -1.368 54.984 56.287 0.109 0.000 0.958 168 K CB -0.101 32.451 32.500 0.086 0.000 0.984 168 K HN 0.429 nan 8.250 nan 0.000 0.473 169 P HA -0.115 nan 4.420 nan 0.000 0.263 169 P C -0.760 176.707 177.300 0.278 0.000 1.175 169 P CA 0.344 63.604 63.100 0.267 0.000 0.761 169 P CB 0.649 32.490 31.700 0.236 0.000 0.794 170 S N 2.308 118.186 115.700 0.296 0.000 2.526 170 S HA 0.337 4.808 4.470 0.002 0.000 0.293 170 S C -0.688 173.957 174.600 0.075 0.000 1.092 170 S CA -0.943 57.383 58.200 0.210 0.000 0.980 170 S CB 0.721 63.986 63.200 0.109 0.000 1.048 170 S HN 0.280 nan 8.310 nan 0.000 0.483 171 K N 3.209 123.551 120.400 -0.098 0.000 2.349 171 K HA 0.207 4.528 4.320 0.002 0.000 0.288 171 K C -0.147 176.296 176.600 -0.262 0.000 1.058 171 K CA -0.381 55.616 56.287 -0.483 0.000 0.953 171 K CB 0.431 32.653 32.500 -0.465 0.000 0.997 171 K HN 0.614 nan 8.250 nan 0.000 0.477 172 Q N 0.728 120.365 119.800 -0.273 0.000 2.162 172 Q HA 0.062 4.403 4.340 0.002 0.000 0.197 172 Q C 1.358 177.272 176.000 -0.142 0.000 1.013 172 Q CA 0.043 55.752 55.803 -0.156 0.000 1.040 172 Q CB 1.043 29.710 28.738 -0.119 0.000 1.114 172 Q HN 0.825 nan 8.270 nan 0.000 0.547 173 S N 0.244 115.887 115.700 -0.095 0.000 2.442 173 S HA -0.148 4.323 4.470 0.002 0.000 0.236 173 S C 0.909 175.457 174.600 -0.086 0.000 1.007 173 S CA 1.430 59.582 58.200 -0.080 0.000 0.965 173 S CB -0.237 62.930 63.200 -0.054 0.000 0.773 173 S HN 0.657 nan 8.310 nan 0.000 0.504 174 N N 1.588 120.230 118.700 -0.096 0.000 2.383 174 N HA 0.042 4.784 4.740 0.002 0.000 0.192 174 N C -0.080 175.350 175.510 -0.133 0.000 1.141 174 N CA 0.263 53.257 53.050 -0.094 0.000 0.851 174 N CB -0.961 37.480 38.487 -0.076 0.000 0.976 174 N HN 0.357 nan 8.380 nan 0.000 0.465 175 N N -0.692 117.906 118.700 -0.171 0.000 2.800 175 N HA -0.161 4.580 4.740 0.002 0.000 0.250 175 N C -0.860 174.469 175.510 -0.301 0.000 1.078 175 N CA 0.843 53.755 53.050 -0.229 0.000 0.804 175 N CB -1.045 37.331 38.487 -0.184 0.000 1.135 175 N HN 0.589 nan 8.380 nan 0.000 0.565 176 K N -0.587 119.642 120.400 -0.285 0.000 2.245 176 K HA 0.495 4.816 4.320 0.002 0.000 0.234 176 K C -0.321 175.988 176.600 -0.485 0.000 1.021 176 K CA -0.511 55.619 56.287 -0.261 0.000 0.898 176 K CB 0.822 33.248 32.500 -0.123 0.000 1.163 176 K HN -0.076 nan 8.250 nan 0.000 0.459 177 Y N -0.174 119.861 120.300 -0.443 0.000 2.453 177 Y HA 0.539 5.090 4.550 0.002 0.000 0.326 177 Y C 0.032 175.485 175.900 -0.746 0.000 1.186 177 Y CA -0.521 57.170 58.100 -0.683 0.000 1.200 177 Y CB 1.927 39.782 38.460 -1.008 0.000 1.247 177 Y HN 0.589 nan 8.280 nan 0.000 0.482 178 A N 0.956 123.683 122.820 -0.154 0.000 2.498 178 A HA 0.982 5.303 4.320 0.002 0.000 0.298 178 A C -1.428 176.334 177.584 0.297 0.000 1.075 178 A CA -0.161 51.949 52.037 0.122 0.000 0.714 178 A CB 1.448 20.491 19.000 0.072 0.000 1.299 178 A HN 1.042 nan 8.150 nan 0.000 0.407 179 A N 0.164 123.207 122.820 0.372 0.000 2.586 179 A HA 0.908 5.229 4.320 0.002 0.000 0.290 179 A C -0.592 177.131 177.584 0.230 0.000 1.086 179 A CA 0.131 52.345 52.037 0.295 0.000 0.665 179 A CB 0.956 20.165 19.000 0.349 0.000 1.279 179 A HN 2.240 nan 8.150 nan 0.000 0.423 180 S N -0.353 115.472 115.700 0.207 0.000 2.546 180 S HA 0.821 5.292 4.470 0.002 0.000 0.274 180 S C -0.701 174.054 174.600 0.258 0.000 1.121 180 S CA -0.422 57.910 58.200 0.220 0.000 0.887 180 S CB 1.634 64.952 63.200 0.197 0.000 1.094 180 S HN 1.755 nan 8.310 nan 0.000 0.474 181 S N 1.368 117.255 115.700 0.311 0.000 2.561 181 S HA 0.734 5.205 4.470 0.002 0.000 0.303 181 S C -1.341 173.537 174.600 0.464 0.000 1.110 181 S CA -0.713 57.693 58.200 0.344 0.000 1.034 181 S CB 0.252 63.714 63.200 0.436 0.000 1.010 181 S HN 0.777 nan 8.310 nan 0.000 0.482 182 Y N 2.902 123.269 120.300 0.112 0.000 2.509 182 Y HA 0.866 5.417 4.550 0.002 0.000 0.341 182 Y C -1.080 174.598 175.900 -0.371 0.000 1.038 182 Y CA -1.739 56.324 58.100 -0.062 0.000 1.089 182 Y CB 0.914 39.331 38.460 -0.071 0.000 1.241 182 Y HN 0.466 nan 8.280 nan 0.000 0.468 183 L N 2.422 123.327 121.223 -0.531 0.000 2.343 183 L HA 0.615 4.956 4.340 0.002 0.000 0.278 183 L C -0.968 175.664 176.870 -0.397 0.000 0.996 183 L CA -0.432 53.963 54.840 -0.742 0.000 0.831 183 L CB 1.746 42.990 42.059 -1.358 0.000 1.232 183 L HN 0.770 nan 8.230 nan 0.000 0.413 184 S N 5.922 121.468 115.700 -0.258 0.000 2.475 184 S HA 0.835 5.306 4.470 0.002 0.000 0.281 184 S C -0.488 174.017 174.600 -0.158 0.000 1.198 184 S CA -0.411 57.698 58.200 -0.151 0.000 1.063 184 S CB 0.404 63.567 63.200 -0.062 0.000 0.972 184 S HN 0.552 nan 8.310 nan 0.000 0.486 185 L N 0.894 122.034 121.223 -0.139 0.000 2.397 185 L HA 0.775 5.116 4.340 0.002 0.000 0.251 185 L C -0.024 176.835 176.870 -0.020 0.000 1.064 185 L CA -1.267 53.530 54.840 -0.071 0.000 0.859 185 L CB 1.103 43.124 42.059 -0.063 0.000 1.468 185 L HN 0.468 nan 8.230 nan 0.000 0.411 186 T N -3.698 110.881 114.554 0.042 0.000 2.882 186 T HA 0.442 4.793 4.350 0.002 0.000 0.287 186 T C -2.124 172.659 174.700 0.140 0.000 0.992 186 T CA -1.785 60.355 62.100 0.066 0.000 1.076 186 T CB 1.311 70.220 68.868 0.069 0.000 0.961 186 T HN 0.488 nan 8.240 nan 0.000 0.490 187 P HA -0.158 nan 4.420 nan 0.000 0.217 187 P C 1.136 178.608 177.300 0.286 0.000 1.148 187 P CA 1.112 64.365 63.100 0.254 0.000 0.834 187 P CB 0.118 31.923 31.700 0.174 0.000 0.783 188 E N 0.068 120.377 120.200 0.183 0.000 2.012 188 E HA -0.234 4.117 4.350 0.002 0.000 0.197 188 E C 2.196 178.908 176.600 0.188 0.000 1.007 188 E CA 1.527 58.015 56.400 0.146 0.000 0.816 188 E CB -1.141 28.620 29.700 0.102 0.000 0.762 188 E HN 0.481 nan 8.360 nan 0.000 0.451 189 Q N 0.463 120.395 119.800 0.220 0.000 2.364 189 Q HA -0.186 4.155 4.340 0.002 0.000 0.209 189 Q C 2.022 178.293 176.000 0.451 0.000 0.977 189 Q CA 1.065 57.054 55.803 0.309 0.000 0.885 189 Q CB -0.580 28.317 28.738 0.265 0.000 0.941 189 Q HN 0.611 nan 8.270 nan 0.000 0.464 190 W N 2.104 123.524 121.300 0.199 0.000 2.379 190 W HA -0.113 4.549 4.660 0.002 0.000 0.307 190 W C 0.978 177.673 176.519 0.293 0.000 1.200 190 W CA 1.046 58.529 57.345 0.231 0.000 1.297 190 W CB 0.136 29.655 29.460 0.099 0.000 1.140 190 W HN 0.045 nan 8.180 nan 0.000 0.507 191 K N 0.443 120.803 120.400 -0.066 0.000 2.400 191 K HA 0.006 4.327 4.320 0.002 0.000 0.194 191 K C 1.866 178.410 176.600 -0.094 0.000 1.033 191 K CA 0.869 56.999 56.287 -0.262 0.000 1.021 191 K CB 0.028 32.438 32.500 -0.151 0.000 0.808 191 K HN -0.097 nan 8.250 nan 0.000 0.505 192 S N 0.322 116.054 115.700 0.054 0.000 2.603 192 S HA -0.013 4.458 4.470 0.002 0.000 0.229 192 S C -0.123 174.360 174.600 -0.195 0.000 0.972 192 S CA 0.646 58.831 58.200 -0.025 0.000 0.935 192 S CB -0.185 63.026 63.200 0.019 0.000 0.769 192 S HN 0.308 nan 8.310 nan 0.000 0.536 193 H N -0.575 118.415 119.070 -0.134 0.000 2.797 193 H HA 0.482 5.039 4.556 0.002 0.000 0.362 193 H C 1.169 176.343 175.328 -0.258 0.000 1.183 193 H CA -0.980 54.939 56.048 -0.214 0.000 1.197 193 H CB 0.974 30.515 29.762 -0.367 0.000 1.835 193 H HN -0.006 nan 8.280 nan 0.000 0.567 194 R N -0.011 120.423 120.500 -0.110 0.000 2.128 194 R HA 0.213 4.554 4.340 0.002 0.000 0.211 194 R C 0.036 176.265 176.300 -0.119 0.000 1.067 194 R CA 0.795 56.822 56.100 -0.121 0.000 1.010 194 R CB 0.436 30.683 30.300 -0.088 0.000 0.922 194 R HN 0.408 nan 8.270 nan 0.000 0.457 195 S N -1.306 114.307 115.700 -0.145 0.000 2.618 195 S HA 0.533 5.004 4.470 0.002 0.000 0.277 195 S C -1.716 172.764 174.600 -0.199 0.000 1.138 195 S CA -0.869 57.286 58.200 -0.076 0.000 0.844 195 S CB 1.681 64.871 63.200 -0.018 0.000 1.127 195 S HN 0.202 nan 8.310 nan 0.000 0.474 196 Y N 1.049 121.448 120.300 0.165 0.000 2.406 196 Y HA 0.630 5.181 4.550 0.002 0.000 0.340 196 Y C 0.034 176.030 175.900 0.160 0.000 0.975 196 Y CA -0.326 57.907 58.100 0.221 0.000 1.056 196 Y CB 2.537 41.220 38.460 0.371 0.000 1.210 196 Y HN 0.966 nan 8.280 nan 0.000 0.448 197 S N 1.127 116.999 115.700 0.287 0.000 2.513 197 S HA 0.607 5.078 4.470 0.002 0.000 0.299 197 S C -1.109 173.412 174.600 -0.132 0.000 1.087 197 S CA -0.791 57.452 58.200 0.072 0.000 1.012 197 S CB 1.478 64.695 63.200 0.029 0.000 1.044 197 S HN 0.780 nan 8.310 nan 0.000 0.485 198 c N 4.119 122.511 118.600 -0.348 0.000 2.293 198 c HA 0.528 5.099 4.570 0.002 0.000 0.323 198 c C -0.492 173.354 174.090 -0.407 0.000 1.240 198 c CA -0.217 55.672 56.329 -0.735 0.000 1.497 198 c CB -0.366 41.619 42.510 -0.875 0.000 2.171 198 c HN 0.939 nan 8.230 nan 0.000 0.465 199 Q N 4.602 124.192 119.800 -0.351 0.000 2.325 199 Q HA 0.545 4.886 4.340 0.002 0.000 0.262 199 Q C -0.947 174.939 176.000 -0.191 0.000 0.968 199 Q CA -0.466 55.218 55.803 -0.199 0.000 0.877 199 Q CB 2.277 30.943 28.738 -0.120 0.000 1.253 199 Q HN 0.614 nan 8.270 nan 0.000 0.448 200 V N 2.743 122.562 119.914 -0.158 0.000 2.409 200 V HA 0.314 4.435 4.120 0.002 0.000 0.291 200 V C -0.187 175.848 176.094 -0.098 0.000 1.020 200 V CA -0.467 61.744 62.300 -0.147 0.000 0.848 200 V CB 1.850 33.565 31.823 -0.180 0.000 0.990 200 V HN 0.740 nan 8.190 nan 0.000 0.430 201 T N 4.289 118.797 114.554 -0.076 0.000 2.771 201 T HA 0.499 4.850 4.350 0.002 0.000 0.281 201 T C -0.834 173.865 174.700 -0.002 0.000 0.982 201 T CA -0.214 61.865 62.100 -0.036 0.000 0.978 201 T CB 0.416 69.263 68.868 -0.035 0.000 0.930 201 T HN 0.813 nan 8.240 nan 0.000 0.447 202 H N 2.441 121.451 119.070 -0.101 0.000 3.018 202 H HA 0.305 4.862 4.556 0.002 0.000 0.334 202 H C -0.469 174.830 175.328 -0.048 0.000 0.983 202 H CA -0.377 55.613 56.048 -0.096 0.000 1.363 202 H CB 0.537 30.223 29.762 -0.126 0.000 1.668 202 H HN 0.523 nan 8.280 nan 0.000 0.513 203 E N 4.104 124.066 120.200 -0.396 0.000 2.230 203 E HA -0.230 4.121 4.350 0.002 0.000 0.206 203 E C 1.157 177.677 176.600 -0.133 0.000 1.309 203 E CA 1.298 57.516 56.400 -0.304 0.000 0.697 203 E CB -1.737 27.723 29.700 -0.400 0.000 1.146 203 E HN 1.226 nan 8.360 nan 0.000 0.363 204 G N -0.593 108.153 108.800 -0.089 0.000 2.412 204 G HA2 -0.410 3.552 3.960 0.002 0.000 0.252 204 G HA3 -0.410 3.552 3.960 0.002 0.000 0.252 204 G C 0.465 175.349 174.900 -0.027 0.000 1.038 204 G CA 0.814 45.885 45.100 -0.048 0.000 0.628 204 G HN 0.653 nan 8.290 nan 0.000 0.531 205 S N 0.850 116.541 115.700 -0.015 0.000 2.525 205 S HA 0.644 5.115 4.470 0.002 0.000 0.278 205 S C 0.268 174.874 174.600 0.010 0.000 1.234 205 S CA 0.729 58.933 58.200 0.007 0.000 1.058 205 S CB 1.182 64.400 63.200 0.030 0.000 0.983 205 S HN 1.337 nan 8.310 nan 0.000 0.495 206 T N 1.625 116.177 114.554 -0.004 0.000 2.879 206 T HA 0.639 4.990 4.350 0.002 0.000 0.290 206 T C -0.412 174.272 174.700 -0.027 0.000 0.993 206 T CA -0.763 61.325 62.100 -0.019 0.000 0.975 206 T CB 0.795 69.647 68.868 -0.028 0.000 0.981 206 T HN 0.627 nan 8.240 nan 0.000 0.439 207 V N 0.854 120.743 119.914 -0.042 0.000 2.732 207 V HA 0.848 4.969 4.120 0.002 0.000 0.310 207 V C -0.444 175.608 176.094 -0.071 0.000 1.053 207 V CA -0.867 61.404 62.300 -0.048 0.000 0.957 207 V CB 1.565 33.359 31.823 -0.048 0.000 1.018 207 V HN 1.175 nan 8.190 nan 0.000 0.452 208 E N 2.132 122.294 120.200 -0.065 0.000 2.263 208 E HA 0.521 4.872 4.350 0.002 0.000 0.268 208 E C -1.373 175.184 176.600 -0.071 0.000 0.884 208 E CA -0.869 55.484 56.400 -0.080 0.000 0.766 208 E CB 1.765 31.429 29.700 -0.060 0.000 1.196 208 E HN 0.757 nan 8.360 nan 0.000 0.416 209 K N 1.992 122.336 120.400 -0.094 0.000 2.281 209 K HA 0.604 4.925 4.320 0.002 0.000 0.242 209 K C -0.895 175.680 176.600 -0.043 0.000 0.971 209 K CA -0.762 55.484 56.287 -0.068 0.000 0.834 209 K CB 2.096 34.547 32.500 -0.083 0.000 1.181 209 K HN 0.565 nan 8.250 nan 0.000 0.435 210 T N -0.051 114.503 114.554 0.000 0.000 2.909 210 T HA 0.578 4.929 4.350 0.002 0.000 0.299 210 T C -0.536 174.219 174.700 0.093 0.000 1.073 210 T CA -0.819 61.315 62.100 0.057 0.000 0.999 210 T CB 1.685 70.580 68.868 0.045 0.000 1.098 210 T HN 0.377 nan 8.240 nan 0.000 0.477 211 V N -1.214 118.810 119.914 0.185 0.000 3.040 211 V HA 1.077 5.198 4.120 0.002 0.000 0.312 211 V C -0.714 175.543 176.094 0.272 0.000 1.115 211 V CA -1.392 61.044 62.300 0.226 0.000 0.998 211 V CB 1.494 33.496 31.823 0.298 0.000 1.042 211 V HN 1.276 nan 8.190 nan 0.000 0.433 212 A N 2.079 125.035 122.820 0.226 0.000 2.515 212 A HA 1.002 5.323 4.320 0.002 0.000 0.298 212 A C -3.086 174.551 177.584 0.088 0.000 1.059 212 A CA -1.771 50.330 52.037 0.108 0.000 0.698 212 A CB 1.551 20.569 19.000 0.031 0.000 1.289 212 A HN 0.763 nan 8.150 nan 0.000 0.404 213 P HA 0.451 nan 4.420 nan 0.000 0.268 213 P C -0.165 177.141 177.300 0.010 0.000 1.208 213 P CA 0.444 63.441 63.100 -0.172 0.000 0.777 213 P CB 0.792 32.137 31.700 -0.591 0.000 0.875 214 T N 0.000 114.616 114.554 0.103 0.000 3.816 214 T HA 0.000 4.351 4.350 0.002 0.000 0.228 214 T CA 0.000 62.145 62.100 0.076 0.000 1.349 214 T CB 0.000 68.921 68.868 0.088 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658