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 1sfq_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.004 38.000 0.006 0.000 1.214 17 V N 5.963 125.895 119.914 0.030 0.000 2.394 17 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 17 V C 0.723 176.834 176.094 0.027 0.000 1.031 17 V CA -0.289 62.022 62.300 0.019 0.000 0.881 17 V CB 1.386 33.219 31.823 0.015 0.000 0.982 17 V HN 0.858 nan 8.190 nan 0.000 0.451 18 E N 1.675 121.884 120.200 0.014 0.000 2.791 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.271 18 E C 0.575 177.189 176.600 0.023 0.000 1.044 18 E CA 1.037 57.446 56.400 0.016 0.000 0.814 18 E CB -1.227 28.487 29.700 0.023 0.000 1.400 18 E HN 0.987 nan 8.360 nan 0.000 0.423 19 G N -0.124 108.685 108.800 0.016 0.000 2.641 19 G HA2 0.698 4.658 3.960 -0.000 0.000 0.239 19 G HA3 0.698 4.658 3.960 -0.000 0.000 0.239 19 G C 0.023 174.920 174.900 -0.005 0.000 1.402 19 G CA 0.398 45.504 45.100 0.010 0.000 1.046 19 G HN 0.366 nan 8.290 nan 0.000 0.565 20 S N -1.433 114.256 115.700 -0.018 0.000 2.685 20 S HA 0.490 4.960 4.470 -0.000 0.000 0.282 20 S C -1.658 172.920 174.600 -0.038 0.000 1.159 20 S CA -0.856 57.332 58.200 -0.020 0.000 0.833 20 S CB 1.851 65.045 63.200 -0.010 0.000 1.151 20 S HN 0.346 nan 8.310 nan 0.000 0.485 21 D N 1.676 122.060 120.400 -0.027 0.000 2.458 21 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 21 D C 0.546 176.835 176.300 -0.018 0.000 1.146 21 D CA 0.461 54.442 54.000 -0.032 0.000 0.877 21 D CB 0.827 41.633 40.800 0.010 0.000 1.176 21 D HN 0.852 nan 8.370 nan 0.000 0.461 22 A N 2.938 125.734 122.820 -0.040 0.000 2.366 22 A HA 0.192 4.512 4.320 -0.000 0.000 0.249 22 A C 0.479 178.126 177.584 0.105 0.000 1.084 22 A CA -0.364 51.664 52.037 -0.015 0.000 0.794 22 A CB 0.301 19.250 19.000 -0.085 0.000 1.034 22 A HN 0.549 nan 8.150 nan 0.000 0.491 23 E N 0.310 120.518 120.200 0.014 0.000 2.349 23 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 23 E C -0.575 175.986 176.600 -0.066 0.000 1.064 23 E CA -0.254 56.134 56.400 -0.020 0.000 0.886 23 E CB 0.884 30.551 29.700 -0.056 0.000 1.036 23 E HN 0.543 nan 8.360 nan 0.000 0.413 24 I N 1.909 122.353 120.570 -0.211 0.000 2.683 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 24 I C 1.392 177.445 176.117 -0.107 0.000 1.175 24 I CA 0.962 62.090 61.300 -0.285 0.000 1.429 24 I CB 0.098 37.901 38.000 -0.329 0.000 1.371 24 I HN 0.911 nan 8.210 nan 0.000 0.569 25 G N 5.070 113.839 108.800 -0.051 0.000 2.162 25 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 25 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 25 G C 0.872 175.598 174.900 -0.290 0.000 0.976 25 G CA 0.537 45.549 45.100 -0.147 0.000 0.655 25 G HN 0.699 nan 8.290 nan 0.000 0.533 26 M N 0.096 119.533 119.600 -0.271 0.000 2.319 26 M HA 0.238 4.718 4.480 -0.000 0.000 0.265 26 M C 1.327 177.256 176.300 -0.618 0.000 1.068 26 M CA 1.889 56.974 55.300 -0.358 0.000 1.118 26 M CB 0.253 32.708 32.600 -0.242 0.000 1.395 26 M HN 0.370 nan 8.290 nan 0.000 0.435 27 S N 0.638 115.944 115.700 -0.657 0.000 2.204 27 S HA 0.340 4.810 4.470 -0.000 0.000 0.147 27 S C -1.997 172.019 174.600 -0.973 0.000 1.711 27 S CA -1.231 56.355 58.200 -1.024 0.000 1.274 27 S CB 0.633 63.503 63.200 -0.550 0.000 1.257 27 S HN 0.228 nan 8.310 nan 0.000 0.404 28 P HA 0.043 nan 4.420 nan 0.000 0.234 28 P C 0.589 177.730 177.300 -0.265 0.000 1.167 28 P CA 0.367 63.161 63.100 -0.509 0.000 0.763 28 P CB -0.323 31.137 31.700 -0.400 0.000 0.835 29 W N -1.108 120.186 121.300 -0.009 0.000 3.278 29 W HA 0.446 5.106 4.660 -0.000 0.000 0.308 29 W C 0.576 177.131 176.519 0.061 0.000 1.253 29 W CA -0.720 56.632 57.345 0.012 0.000 1.759 29 W CB -1.398 28.056 29.460 -0.010 0.000 1.093 29 W HN -0.164 nan 8.180 nan 0.000 0.648 30 Q N 2.071 121.928 119.800 0.096 0.000 2.300 30 Q HA 0.309 4.649 4.340 -0.000 0.000 0.280 30 Q C -0.702 175.465 176.000 0.280 0.000 1.033 30 Q CA 0.334 56.250 55.803 0.188 0.000 0.903 30 Q CB 0.895 29.663 28.738 0.049 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.166 125.273 119.914 0.323 0.000 2.823 31 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 31 V C -0.553 175.741 176.094 0.333 0.000 1.072 31 V CA -0.909 61.564 62.300 0.288 0.000 0.937 31 V CB 2.039 33.996 31.823 0.223 0.000 1.013 31 V HN 0.917 nan 8.190 nan 0.000 0.430 32 M N 4.489 124.219 119.600 0.217 0.000 2.227 32 M HA 0.594 5.074 4.480 -0.000 0.000 0.335 32 M C -1.607 174.800 176.300 0.178 0.000 1.053 32 M CA -0.852 54.545 55.300 0.161 0.000 0.973 32 M CB 1.384 33.916 32.600 -0.113 0.000 1.623 32 M HN 0.611 nan 8.290 nan 0.000 0.434 33 L N 6.079 127.414 121.223 0.186 0.000 2.265 33 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 33 L C -2.055 174.923 176.870 0.181 0.000 1.058 33 L CA 0.420 55.355 54.840 0.158 0.000 0.809 33 L CB 0.503 42.625 42.059 0.104 0.000 1.179 33 L HN 0.677 nan 8.230 nan 0.000 0.429 34 F N 4.941 124.888 119.950 -0.005 0.000 2.482 34 F HA 0.550 5.076 4.527 -0.000 0.000 0.331 34 F C 0.631 176.425 175.800 -0.010 0.000 1.115 34 F CA -0.556 57.434 58.000 -0.018 0.000 0.955 34 F CB 1.393 40.373 39.000 -0.035 0.000 1.136 34 F HN 0.568 nan 8.300 nan 0.000 0.452 35 R N 1.238 121.682 120.500 -0.093 0.000 2.650 35 R HA 0.288 4.628 4.340 -0.000 0.000 0.232 35 R C -0.107 176.227 176.300 0.056 0.000 1.247 35 R CA -0.424 55.656 56.100 -0.033 0.000 1.061 35 R CB 0.764 31.001 30.300 -0.104 0.000 1.279 35 R HN 0.579 nan 8.270 nan 0.000 0.549 36 S N 1.729 117.438 115.700 0.015 0.000 2.481 36 S HA 0.149 4.619 4.470 -0.000 0.000 0.282 36 S C -1.805 172.785 174.600 -0.017 0.000 1.243 36 S CA -1.453 56.747 58.200 0.001 0.000 1.078 36 S CB 0.238 63.438 63.200 0.001 0.000 0.916 36 S HN 0.375 nan 8.310 nan 0.000 0.495 37 P HA 0.138 nan 4.420 nan 0.000 0.274 37 P C -0.782 176.501 177.300 -0.028 0.000 1.256 37 P CA -0.513 62.573 63.100 -0.023 0.000 0.795 37 P CB 0.412 32.090 31.700 -0.035 0.000 1.038 38 Q N 0.577 120.377 119.800 -0.000 0.000 2.289 38 Q HA 0.165 4.505 4.340 -0.000 0.000 0.273 38 Q C 0.049 175.967 176.000 -0.138 0.000 1.029 38 Q CA 0.885 56.704 55.803 0.027 0.000 0.896 38 Q CB 0.473 29.298 28.738 0.145 0.000 1.182 38 Q HN 0.414 nan 8.270 nan 0.000 0.385 39 E N 2.310 122.259 120.200 -0.418 0.000 2.354 39 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 39 E C -1.860 174.163 176.600 -0.961 0.000 0.938 39 E CA -0.777 55.314 56.400 -0.515 0.000 0.777 39 E CB 1.383 30.923 29.700 -0.266 0.000 1.222 39 E HN 0.320 nan 8.360 nan 0.000 0.423 40 L N 5.980 126.738 121.223 -0.774 0.000 2.325 40 L HA 0.255 4.595 4.340 -0.000 0.000 0.284 40 L C -0.082 176.638 176.870 -0.248 0.000 1.089 40 L CA 0.555 55.038 54.840 -0.596 0.000 0.836 40 L CB 0.304 42.226 42.059 -0.228 0.000 1.184 40 L HN 0.792 nan 8.230 nan 0.000 0.444 41 L N 3.755 124.871 121.223 -0.179 0.000 2.221 41 L HA 0.192 4.532 4.340 -0.000 0.000 0.202 41 L C 0.502 177.389 176.870 0.028 0.000 1.074 41 L CA 0.356 55.162 54.840 -0.056 0.000 0.795 41 L CB 0.034 42.065 42.059 -0.046 0.000 0.960 41 L HN 0.618 nan 8.230 nan 0.000 0.458 42 c N -2.256 116.381 118.600 0.061 0.000 3.249 42 c HA 0.577 5.147 4.570 -0.000 0.000 0.350 42 c C 0.322 174.516 174.090 0.172 0.000 1.431 42 c CA -0.994 55.400 56.329 0.108 0.000 1.209 42 c CB 0.848 43.389 42.510 0.052 0.000 1.546 42 c HN 0.406 nan 8.230 nan 0.000 0.450 43 G N -0.120 108.799 108.800 0.198 0.000 2.531 43 G HA2 0.911 4.871 3.960 -0.000 0.000 0.313 43 G HA3 0.911 4.871 3.960 -0.000 0.000 0.313 43 G C -0.700 174.323 174.900 0.204 0.000 1.238 43 G CA 0.375 45.631 45.100 0.259 0.000 0.994 43 G HN 1.759 nan 8.290 nan 0.000 0.493 44 A N -1.113 121.845 122.820 0.229 0.000 2.515 44 A HA 0.813 5.133 4.320 -0.000 0.000 0.292 44 A C -0.490 177.235 177.584 0.235 0.000 1.065 44 A CA 0.173 52.333 52.037 0.205 0.000 0.641 44 A CB 0.906 20.017 19.000 0.185 0.000 1.306 44 A HN 2.129 nan 8.150 nan 0.000 0.441 45 S N -0.615 115.220 115.700 0.224 0.000 2.549 45 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 45 S C -1.261 173.475 174.600 0.226 0.000 1.109 45 S CA -0.586 57.763 58.200 0.248 0.000 0.905 45 S CB 1.460 64.791 63.200 0.218 0.000 1.081 45 S HN 1.815 nan 8.310 nan 0.000 0.477 46 L N 3.172 124.546 121.223 0.251 0.000 2.265 46 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 46 L C 0.545 177.513 176.870 0.163 0.000 1.058 46 L CA -0.359 54.610 54.840 0.215 0.000 0.809 46 L CB 0.485 42.672 42.059 0.214 0.000 1.179 46 L HN 0.873 nan 8.230 nan 0.000 0.429 47 I N 0.928 121.594 120.570 0.160 0.000 4.181 47 I HA 0.396 4.565 4.170 -0.000 0.000 0.331 47 I C 0.389 176.579 176.117 0.121 0.000 1.312 47 I CA 0.251 61.611 61.300 0.101 0.000 1.146 47 I CB 0.153 38.203 38.000 0.083 0.000 1.074 47 I HN 0.592 nan 8.210 nan 0.000 0.402 48 S N 0.561 116.392 115.700 0.219 0.000 2.727 48 S HA 0.209 4.679 4.470 -0.000 0.000 0.278 48 S C -0.064 174.774 174.600 0.396 0.000 1.186 48 S CA 0.013 58.391 58.200 0.298 0.000 0.836 48 S CB 1.028 64.398 63.200 0.283 0.000 1.186 48 S HN 0.267 nan 8.310 nan 0.000 0.499 49 D N -0.166 120.450 120.400 0.359 0.000 2.371 49 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 49 D C 1.144 177.489 176.300 0.076 0.000 0.986 49 D CA 0.564 54.656 54.000 0.152 0.000 0.899 49 D CB -0.169 40.482 40.800 -0.248 0.000 0.902 49 D HN 0.539 nan 8.370 nan 0.000 0.530 50 R N -2.039 118.511 120.500 0.083 0.000 2.521 50 R HA 0.218 4.558 4.340 -0.000 0.000 0.289 50 R C -0.604 175.514 176.300 -0.304 0.000 0.936 50 R CA -0.349 55.679 56.100 -0.120 0.000 1.089 50 R CB 0.683 30.862 30.300 -0.202 0.000 1.348 50 R HN 0.031 nan 8.270 nan 0.000 0.536 51 W N 0.449 121.766 121.300 0.028 0.000 2.656 51 W HA 0.507 5.167 4.660 -0.000 0.000 0.327 51 W C -0.705 175.848 176.519 0.056 0.000 1.041 51 W CA -0.665 56.687 57.345 0.011 0.000 1.229 51 W CB 1.697 31.120 29.460 -0.061 0.000 1.397 51 W HN -0.364 nan 8.180 nan 0.000 0.479 52 V N 4.794 124.888 119.914 0.301 0.000 2.540 52 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 52 V C -0.775 175.474 176.094 0.258 0.000 1.035 52 V CA -1.056 61.388 62.300 0.239 0.000 0.873 52 V CB 1.523 33.453 31.823 0.177 0.000 0.992 52 V HN 0.353 nan 8.190 nan 0.000 0.428 53 L N 4.257 125.615 121.223 0.224 0.000 2.322 53 L HA 0.894 5.234 4.340 -0.000 0.000 0.279 53 L C 0.038 177.024 176.870 0.193 0.000 1.036 53 L CA 0.979 55.949 54.840 0.217 0.000 0.807 53 L CB 1.870 44.044 42.059 0.192 0.000 1.226 53 L HN 0.883 nan 8.230 nan 0.000 0.433 54 T N 2.451 117.112 114.554 0.178 0.000 2.648 54 T HA 0.789 5.138 4.350 -0.000 0.000 0.304 54 T C -1.527 173.219 174.700 0.078 0.000 1.312 54 T CA -0.023 62.152 62.100 0.125 0.000 1.023 54 T CB 0.954 69.881 68.868 0.099 0.000 1.612 54 T HN 0.877 nan 8.240 nan 0.000 0.487 55 A N 0.551 123.364 122.820 -0.011 0.000 2.310 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.299 55 A C 1.461 178.920 177.584 -0.208 0.000 1.147 55 A CA 0.263 52.242 52.037 -0.097 0.000 0.818 55 A CB 0.451 19.348 19.000 -0.173 0.000 1.096 55 A HN 1.224 nan 8.150 nan 0.000 0.495 56 A N 1.186 123.824 122.820 -0.304 0.000 1.902 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 56 A C 1.819 179.168 177.584 -0.391 0.000 1.181 56 A CA 1.862 53.589 52.037 -0.517 0.000 0.623 56 A CB -1.096 17.140 19.000 -1.274 0.000 0.818 56 A HN 1.120 nan 8.150 nan 0.000 0.443 57 H N -1.628 117.318 119.070 -0.207 0.000 2.543 57 H HA -0.092 4.464 4.556 -0.000 0.000 0.286 57 H C 1.736 177.097 175.328 0.055 0.000 1.037 57 H CA 1.362 57.457 56.048 0.079 0.000 1.250 57 H CB -0.659 29.226 29.762 0.206 0.000 1.373 57 H HN 0.431 nan 8.280 nan 0.000 0.580 58 c N 1.158 119.542 118.600 -0.360 0.000 2.446 58 c HA 0.186 4.756 4.570 -0.000 0.000 0.279 58 c C 1.520 175.581 174.090 -0.049 0.000 1.366 58 c CA -0.124 56.093 56.329 -0.185 0.000 1.763 58 c CB -0.706 41.693 42.510 -0.186 0.000 1.929 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N 0.267 121.462 121.223 -0.046 0.000 2.331 59 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 59 L C 0.688 177.560 176.870 0.003 0.000 1.015 59 L CA -0.155 54.678 54.840 -0.012 0.000 0.807 59 L CB 1.119 43.174 42.059 -0.008 0.000 1.293 59 L HN 0.120 nan 8.230 nan 0.000 0.451 60 T N -3.533 111.014 114.554 -0.013 0.000 2.936 60 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 60 T C 0.740 175.433 174.700 -0.012 0.000 1.003 60 T CA -0.666 61.425 62.100 -0.015 0.000 1.005 60 T CB 1.564 70.422 68.868 -0.017 0.000 1.097 60 T HN 0.530 nan 8.240 nan 0.000 0.532 61 E N 0.642 120.831 120.200 -0.018 0.000 2.086 61 E HA -0.199 4.150 4.350 -0.000 0.000 0.200 61 E C 1.874 178.471 176.600 -0.006 0.000 1.012 61 E CA 1.715 58.105 56.400 -0.016 0.000 0.812 61 E CB -0.372 29.311 29.700 -0.029 0.000 0.743 61 E HN 0.773 nan 8.360 nan 0.000 0.453 62 N N 0.065 118.761 118.700 -0.008 0.000 2.512 62 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 62 N C 0.336 175.848 175.510 0.003 0.000 1.073 62 N CA 0.479 53.528 53.050 -0.003 0.000 0.911 62 N CB 0.169 38.653 38.487 -0.006 0.000 0.964 62 N HN 0.092 nan 8.380 nan 0.000 0.447 63 D N 0.201 120.602 120.400 0.002 0.000 2.347 63 D HA 0.083 4.722 4.640 -0.000 0.000 0.213 63 D C 0.359 176.670 176.300 0.018 0.000 0.985 63 D CA 0.562 54.565 54.000 0.005 0.000 0.879 63 D CB 0.610 41.408 40.800 -0.003 0.000 0.919 63 D HN 0.313 nan 8.370 nan 0.000 0.526 64 L N -0.276 120.962 121.223 0.025 0.000 2.283 64 L HA 0.585 4.925 4.340 -0.000 0.000 0.259 64 L C -0.487 176.417 176.870 0.058 0.000 1.027 64 L CA -0.895 53.974 54.840 0.047 0.000 0.828 64 L CB 2.229 44.313 42.059 0.042 0.000 1.380 64 L HN -0.301 nan 8.230 nan 0.000 0.425 65 L N 0.806 122.084 121.223 0.092 0.000 2.465 65 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 65 L C -1.073 175.859 176.870 0.103 0.000 0.988 65 L CA -0.987 53.899 54.840 0.077 0.000 0.827 65 L CB 2.651 44.748 42.059 0.062 0.000 1.397 65 L HN 0.388 nan 8.230 nan 0.000 0.410 66 V N -0.983 118.973 119.914 0.069 0.000 2.715 66 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 66 V C -0.658 175.456 176.094 0.033 0.000 1.054 66 V CA -0.798 61.550 62.300 0.080 0.000 0.928 66 V CB 1.947 33.822 31.823 0.088 0.000 1.007 66 V HN 0.722 nan 8.190 nan 0.000 0.437 67 R N 3.516 124.025 120.500 0.014 0.000 2.437 67 R HA 0.728 5.067 4.340 -0.000 0.000 0.310 67 R C -1.207 175.104 176.300 0.019 0.000 0.955 67 R CA -0.546 55.527 56.100 -0.044 0.000 0.851 67 R CB 2.141 32.333 30.300 -0.180 0.000 1.161 67 R HN 0.781 nan 8.270 nan 0.000 0.446 68 I N -0.016 120.577 120.570 0.039 0.000 2.603 68 I HA 0.359 4.529 4.170 -0.000 0.000 0.300 68 I C 1.063 177.230 176.117 0.083 0.000 1.017 68 I CA -0.560 60.796 61.300 0.094 0.000 1.098 68 I CB 2.054 40.123 38.000 0.115 0.000 1.279 68 I HN 0.870 nan 8.210 nan 0.000 0.437 69 G N 3.070 111.947 108.800 0.127 0.000 2.143 69 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 69 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 69 G C 0.065 175.028 174.900 0.104 0.000 0.991 69 G CA -0.187 44.991 45.100 0.129 0.000 0.689 69 G HN 0.609 nan 8.290 nan 0.000 0.522 70 K N -1.135 119.356 120.400 0.151 0.000 2.144 70 K HA 0.564 4.883 4.320 -0.000 0.000 0.270 70 K C 0.749 177.590 176.600 0.401 0.000 1.005 70 K CA -0.360 56.022 56.287 0.158 0.000 0.932 70 K CB 1.267 33.758 32.500 -0.016 0.000 1.021 70 K HN 0.328 nan 8.250 nan 0.000 0.462 71 H N 0.107 119.311 119.070 0.224 0.000 2.326 71 H HA 0.081 4.637 4.556 -0.000 0.000 0.272 71 H C 0.224 175.766 175.328 0.357 0.000 0.949 71 H CA 0.425 56.620 56.048 0.245 0.000 1.175 71 H CB 0.384 30.190 29.762 0.074 0.000 1.462 71 H HN 0.550 nan 8.280 nan 0.000 0.514 72 S N 0.723 116.532 115.700 0.181 0.000 2.610 72 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 72 S C 0.142 174.811 174.600 0.115 0.000 1.274 72 S CA -0.958 57.316 58.200 0.123 0.000 1.023 72 S CB 1.796 65.053 63.200 0.095 0.000 0.962 72 S HN 0.451 nan 8.310 nan 0.000 0.523 73 R N 1.198 121.764 120.500 0.110 0.000 2.229 73 R HA 0.417 4.757 4.340 -0.000 0.000 0.328 73 R C 0.743 177.036 176.300 -0.012 0.000 1.009 73 R CA 0.738 56.786 56.100 -0.086 0.000 0.864 73 R CB 0.109 30.444 30.300 0.059 0.000 1.085 73 R HN 1.290 nan 8.270 nan 0.000 0.453 74 T N -0.492 114.037 114.554 -0.041 0.000 13.113 74 T HA -0.195 4.154 4.350 -0.000 0.000 0.403 74 T C 0.315 175.026 174.700 0.018 0.000 1.560 74 T CA -0.246 61.859 62.100 0.009 0.000 2.554 74 T CB -1.159 67.731 68.868 0.037 0.000 2.615 74 T HN 0.602 nan 8.240 nan 0.000 0.438 75 R N 2.474 122.991 120.500 0.028 0.000 2.537 75 R HA 0.338 4.678 4.340 -0.000 0.000 0.281 75 R C 0.350 176.682 176.300 0.054 0.000 0.988 75 R CA 0.358 56.485 56.100 0.045 0.000 1.077 75 R CB -0.019 30.304 30.300 0.038 0.000 0.932 75 R HN 0.582 nan 8.270 nan 0.000 0.409 76 Y N 1.583 121.850 120.300 -0.054 0.000 2.378 76 Y HA 0.427 4.977 4.550 -0.000 0.000 0.351 76 Y C -0.431 175.431 175.900 -0.062 0.000 1.351 76 Y CA -0.617 57.441 58.100 -0.071 0.000 1.616 76 Y CB 1.012 39.433 38.460 -0.065 0.000 1.622 76 Y HN 0.641 nan 8.280 nan 0.000 0.568 77 A N 2.031 124.446 122.820 -0.676 0.000 2.512 77 A HA 0.365 4.685 4.320 -0.000 0.000 0.294 77 A C -0.609 176.812 177.584 -0.272 0.000 1.054 77 A CA -0.290 51.435 52.037 -0.520 0.000 0.756 77 A CB 0.347 19.271 19.000 -0.126 0.000 1.293 77 A HN 0.880 nan 8.150 nan 0.000 0.395 78 N N 0.493 119.069 118.700 -0.207 0.000 2.732 78 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 78 N C 0.666 176.110 175.510 -0.110 0.000 1.097 78 N CA 1.740 54.726 53.050 -0.106 0.000 0.812 78 N CB -0.737 37.718 38.487 -0.053 0.000 1.148 78 N HN 0.606 nan 8.380 nan 0.000 0.572 79 I N 0.623 121.082 120.570 -0.187 0.000 3.132 79 I HA -0.004 4.166 4.170 -0.000 0.000 0.255 79 I C 1.414 177.456 176.117 -0.125 0.000 1.118 79 I CA 0.669 61.857 61.300 -0.187 0.000 1.463 79 I CB -0.634 37.140 38.000 -0.377 0.000 1.356 79 I HN 0.209 nan 8.210 nan 0.000 0.463 80 E N 2.466 122.554 120.200 -0.186 0.000 2.374 80 E HA 0.272 4.622 4.350 -0.000 0.000 0.260 80 E C -0.762 175.789 176.600 -0.082 0.000 1.101 80 E CA -0.328 56.001 56.400 -0.120 0.000 0.907 80 E CB 0.945 30.540 29.700 -0.174 0.000 1.014 80 E HN -0.064 nan 8.360 nan 0.000 0.427 81 K N 1.669 122.053 120.400 -0.027 0.000 2.427 81 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 81 K C -1.143 175.454 176.600 -0.004 0.000 0.931 81 K CA -0.395 55.891 56.287 -0.003 0.000 0.793 81 K CB 1.830 34.348 32.500 0.031 0.000 1.211 81 K HN 0.500 nan 8.250 nan 0.000 0.426 82 I N 2.023 122.591 120.570 -0.003 0.000 2.362 82 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 82 I C -0.516 175.602 176.117 0.002 0.000 0.994 82 I CA -0.502 60.791 61.300 -0.011 0.000 1.158 82 I CB 1.879 39.867 38.000 -0.020 0.000 1.315 82 I HN 0.428 nan 8.210 nan 0.000 0.451 83 S N 6.753 122.458 115.700 0.008 0.000 2.536 83 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 83 S C -0.305 174.299 174.600 0.007 0.000 1.083 83 S CA -0.807 57.398 58.200 0.008 0.000 0.995 83 S CB 2.024 65.232 63.200 0.014 0.000 1.058 83 S HN 0.450 nan 8.310 nan 0.000 0.488 84 M N 2.194 121.792 119.600 -0.003 0.000 2.359 84 M HA 0.459 4.939 4.480 -0.000 0.000 0.322 84 M C -0.883 175.409 176.300 -0.015 0.000 1.166 84 M CA -0.467 54.831 55.300 -0.004 0.000 1.067 84 M CB 0.562 33.158 32.600 -0.008 0.000 1.523 84 M HN 0.350 nan 8.290 nan 0.000 0.467 85 L N 1.281 122.496 121.223 -0.013 0.000 2.275 85 L HA 0.249 4.589 4.340 -0.000 0.000 0.288 85 L C 1.075 177.921 176.870 -0.041 0.000 1.046 85 L CA -0.131 54.692 54.840 -0.028 0.000 0.805 85 L CB 1.183 43.236 42.059 -0.011 0.000 1.193 85 L HN 0.846 nan 8.230 nan 0.000 0.426 86 E N 2.570 122.730 120.200 -0.066 0.000 2.086 86 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 86 E C 0.134 176.699 176.600 -0.057 0.000 0.975 86 E CA 0.798 57.165 56.400 -0.056 0.000 0.813 86 E CB 0.614 30.276 29.700 -0.063 0.000 0.768 86 E HN 0.447 nan 8.360 nan 0.000 0.457 87 K N -0.184 120.169 120.400 -0.078 0.000 2.562 87 K HA 0.414 4.734 4.320 -0.000 0.000 0.267 87 K C -1.895 174.618 176.600 -0.144 0.000 0.938 87 K CA -0.426 55.776 56.287 -0.141 0.000 0.840 87 K CB 1.457 33.846 32.500 -0.185 0.000 1.390 87 K HN 0.020 nan 8.250 nan 0.000 0.428 88 I N 3.982 124.415 120.570 -0.227 0.000 2.404 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 88 I C -1.050 174.946 176.117 -0.202 0.000 0.992 88 I CA -0.884 60.367 61.300 -0.082 0.000 1.149 88 I CB 1.145 39.133 38.000 -0.019 0.000 1.315 88 I HN 0.533 nan 8.210 nan 0.000 0.446 89 Y N 6.504 126.950 120.300 0.243 0.000 2.326 89 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 89 Y C -0.097 176.055 175.900 0.421 0.000 0.962 89 Y CA -0.589 57.708 58.100 0.327 0.000 1.167 89 Y CB 1.269 39.935 38.460 0.342 0.000 1.148 89 Y HN 0.309 nan 8.280 nan 0.000 0.463 90 I N 3.326 124.146 120.570 0.416 0.000 2.392 90 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 90 I C 0.300 176.500 176.117 0.138 0.000 0.985 90 I CA -0.972 60.474 61.300 0.242 0.000 1.221 90 I CB 1.014 39.106 38.000 0.154 0.000 1.366 90 I HN 0.616 nan 8.210 nan 0.000 0.467 91 H N 8.503 127.352 119.070 -0.369 0.000 3.125 91 H HA 0.014 4.570 4.556 -0.000 0.000 0.310 91 H C -1.581 173.630 175.328 -0.194 0.000 0.980 91 H CA -0.786 54.802 56.048 -0.766 0.000 1.422 91 H CB 1.263 30.482 29.762 -0.905 0.000 1.432 91 H HN 0.368 nan 8.280 nan 0.000 0.577 92 P HA -0.108 nan 4.420 nan 0.000 0.222 92 P C 0.491 177.882 177.300 0.150 0.000 1.147 92 P CA 1.183 64.303 63.100 0.034 0.000 0.790 92 P CB 0.255 31.950 31.700 -0.008 0.000 0.780 93 R N -1.443 119.262 120.500 0.342 0.000 2.552 93 R HA 0.124 4.464 4.340 -0.000 0.000 0.314 93 R C 0.218 176.589 176.300 0.119 0.000 1.041 93 R CA -0.669 55.552 56.100 0.202 0.000 1.076 93 R CB -0.389 30.011 30.300 0.165 0.000 1.290 93 R HN 0.131 nan 8.270 nan 0.000 0.563 94 Y N 2.010 122.347 120.300 0.062 0.000 2.569 94 Y HA 0.011 4.561 4.550 -0.000 0.000 0.332 94 Y C 0.069 175.986 175.900 0.029 0.000 1.120 94 Y CA -0.885 57.228 58.100 0.021 0.000 1.416 94 Y CB 0.130 38.646 38.460 0.094 0.000 1.210 94 Y HN -0.095 nan 8.280 nan 0.000 0.528 95 N N 8.546 127.070 118.700 -0.294 0.000 3.188 95 N HA 0.002 4.742 4.740 -0.000 0.000 0.279 95 N C -0.132 174.986 175.510 -0.653 0.000 1.213 95 N CA -0.468 52.293 53.050 -0.482 0.000 1.138 95 N CB -0.302 38.011 38.487 -0.291 0.000 1.417 95 N HN 0.816 nan 8.380 nan 0.000 0.526 96 W N 2.992 123.756 121.300 -0.894 0.000 2.888 96 W HA 0.136 4.796 4.660 -0.000 0.000 0.412 96 W C 0.911 177.238 176.519 -0.320 0.000 0.916 96 W CA -0.573 56.387 57.345 -0.640 0.000 2.070 96 W CB -0.878 28.234 29.460 -0.580 0.000 0.838 96 W HN 0.465 nan 8.180 nan 0.000 0.717 97 E N 3.163 123.129 120.200 -0.391 0.000 2.239 97 E HA -0.364 3.986 4.350 -0.000 0.000 0.240 97 E C 1.101 177.504 176.600 -0.328 0.000 1.079 97 E CA 3.078 59.294 56.400 -0.306 0.000 0.991 97 E CB -0.290 29.243 29.700 -0.278 0.000 0.863 97 E HN 0.454 nan 8.360 nan 0.000 0.491 98 N N -0.780 117.709 118.700 -0.351 0.000 2.240 98 N HA 0.041 4.781 4.740 -0.000 0.000 0.240 98 N C 0.096 175.325 175.510 -0.468 0.000 1.277 98 N CA 0.047 52.807 53.050 -0.482 0.000 0.873 98 N CB 0.618 38.852 38.487 -0.423 0.000 1.222 98 N HN 0.241 nan 8.380 nan 0.000 0.507 99 L N 0.382 121.449 121.223 -0.260 0.000 4.291 99 L HA -0.211 4.129 4.340 -0.000 0.000 0.413 99 L C -0.471 176.457 176.870 0.096 0.000 1.162 99 L CA 0.336 55.171 54.840 -0.008 0.000 0.961 99 L CB -2.348 39.699 42.059 -0.020 0.000 2.095 99 L HN 0.425 nan 8.230 nan 0.000 0.838 100 D N 1.104 121.497 120.400 -0.011 0.000 2.488 100 D HA 0.232 4.872 4.640 -0.000 0.000 0.238 100 D C 0.912 177.249 176.300 0.061 0.000 1.138 100 D CA 0.530 54.543 54.000 0.022 0.000 0.873 100 D CB 0.361 41.130 40.800 -0.052 0.000 1.183 100 D HN 0.264 nan 8.370 nan 0.000 0.458 101 R N 1.601 122.109 120.500 0.013 0.000 3.336 101 R HA -0.207 4.133 4.340 -0.000 0.000 0.260 101 R C -0.798 175.521 176.300 0.032 0.000 1.032 101 R CA 0.500 56.534 56.100 -0.110 0.000 0.693 101 R CB -1.726 28.328 30.300 -0.411 0.000 1.134 101 R HN 0.463 nan 8.270 nan 0.000 0.433 102 D N 1.425 121.898 120.400 0.121 0.000 2.508 102 D HA 0.336 4.976 4.640 -0.000 0.000 0.224 102 D C -0.164 176.121 176.300 -0.025 0.000 1.171 102 D CA 0.163 54.206 54.000 0.073 0.000 1.006 102 D CB 0.118 41.072 40.800 0.256 0.000 1.073 102 D HN 0.395 nan 8.370 nan 0.000 0.513 103 I N 1.007 121.500 120.570 -0.128 0.000 2.827 103 I HA 0.674 4.843 4.170 -0.000 0.000 0.298 103 I C -1.834 174.274 176.117 -0.015 0.000 1.235 103 I CA -0.616 60.675 61.300 -0.016 0.000 1.021 103 I CB 1.785 39.827 38.000 0.070 0.000 1.259 103 I HN 0.276 nan 8.210 nan 0.000 0.427 104 A N 6.866 129.791 122.820 0.174 0.000 2.594 104 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 104 A C -2.153 175.685 177.584 0.424 0.000 1.071 104 A CA -0.515 51.714 52.037 0.320 0.000 0.685 104 A CB 1.742 20.829 19.000 0.145 0.000 1.285 104 A HN 0.627 nan 8.150 nan 0.000 0.405 105 L N 1.100 122.644 121.223 0.534 0.000 2.342 105 L HA 0.722 5.062 4.340 -0.000 0.000 0.271 105 L C -0.494 176.674 176.870 0.497 0.000 1.008 105 L CA -0.394 54.726 54.840 0.467 0.000 0.818 105 L CB 2.063 44.323 42.059 0.336 0.000 1.296 105 L HN 0.771 nan 8.230 nan 0.000 0.427 106 M N 3.210 123.056 119.600 0.409 0.000 2.204 106 M HA 0.374 4.854 4.480 -0.000 0.000 0.293 106 M C -0.891 175.429 176.300 0.032 0.000 0.994 106 M CA -0.486 54.950 55.300 0.228 0.000 0.925 106 M CB 2.349 35.033 32.600 0.140 0.000 1.577 106 M HN 0.336 nan 8.290 nan 0.000 0.439 107 K N 4.181 124.443 120.400 -0.230 0.000 2.211 107 K HA 0.612 4.932 4.320 -0.000 0.000 0.275 107 K C -1.180 175.205 176.600 -0.358 0.000 1.024 107 K CA -0.474 55.359 56.287 -0.756 0.000 0.887 107 K CB 0.977 32.876 32.500 -1.001 0.000 1.084 107 K HN 0.710 nan 8.250 nan 0.000 0.463 108 L N 4.754 125.783 121.223 -0.323 0.000 2.395 108 L HA 0.186 4.526 4.340 -0.000 0.000 0.269 108 L C 1.421 178.208 176.870 -0.137 0.000 1.133 108 L CA -0.418 54.327 54.840 -0.158 0.000 0.812 108 L CB 0.876 42.874 42.059 -0.101 0.000 1.125 108 L HN 0.738 nan 8.230 nan 0.000 0.452 109 K N 1.099 121.452 120.400 -0.078 0.000 2.057 109 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 109 K C 0.098 176.669 176.600 -0.048 0.000 1.049 109 K CA 1.448 57.703 56.287 -0.054 0.000 0.931 109 K CB 0.058 32.538 32.500 -0.033 0.000 0.714 109 K HN 0.477 nan 8.250 nan 0.000 0.440 110 K N 0.598 120.970 120.400 -0.046 0.000 2.375 110 K HA 0.281 4.601 4.320 -0.000 0.000 0.249 110 K C -2.711 173.861 176.600 -0.046 0.000 0.942 110 K CA -2.230 54.034 56.287 -0.038 0.000 0.806 110 K CB 2.081 34.565 32.500 -0.026 0.000 1.227 110 K HN -0.135 nan 8.250 nan 0.000 0.430 111 P HA -0.029 nan 4.420 nan 0.000 0.268 111 P C -0.496 176.765 177.300 -0.065 0.000 1.205 111 P CA -0.295 62.766 63.100 -0.064 0.000 0.771 111 P CB 0.879 32.533 31.700 -0.077 0.000 0.858 112 V N 2.538 122.419 119.914 -0.055 0.000 2.644 112 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 112 V C 0.049 176.078 176.094 -0.108 0.000 1.053 112 V CA -0.664 61.625 62.300 -0.019 0.000 0.987 112 V CB 1.173 33.046 31.823 0.083 0.000 1.006 112 V HN 0.771 nan 8.190 nan 0.000 0.472 113 A N 6.068 128.860 122.820 -0.046 0.000 2.320 113 A HA 0.653 4.973 4.320 -0.000 0.000 0.287 113 A C -0.455 177.185 177.584 0.093 0.000 1.181 113 A CA -0.371 51.620 52.037 -0.077 0.000 0.831 113 A CB -0.050 18.941 19.000 -0.016 0.000 1.102 113 A HN 0.643 nan 8.150 nan 0.000 0.513 114 F N 1.672 121.650 119.950 0.047 0.000 2.444 114 F HA 0.497 5.024 4.527 -0.000 0.000 0.331 114 F C 1.349 177.196 175.800 0.078 0.000 1.167 114 F CA 0.053 58.094 58.000 0.068 0.000 1.262 114 F CB 0.909 39.950 39.000 0.068 0.000 1.196 114 F HN 0.771 nan 8.300 nan 0.000 0.583 115 S N -0.574 115.302 115.700 0.293 0.000 2.757 115 S HA 0.332 4.802 4.470 -0.000 0.000 0.285 115 S C 0.016 174.625 174.600 0.014 0.000 1.196 115 S CA -0.739 57.554 58.200 0.154 0.000 0.856 115 S CB 1.194 64.503 63.200 0.182 0.000 1.212 115 S HN 0.333 nan 8.310 nan 0.000 0.516 116 D N -0.098 120.197 120.400 -0.175 0.000 2.264 116 D HA 0.080 4.720 4.640 -0.000 0.000 0.208 116 D C 0.639 176.516 176.300 -0.704 0.000 0.966 116 D CA 1.390 55.094 54.000 -0.493 0.000 0.864 116 D CB -0.260 40.096 40.800 -0.740 0.000 0.933 116 D HN 0.586 nan 8.370 nan 0.000 0.499 117 Y N -0.697 119.590 120.300 -0.023 0.000 2.444 117 Y HA 0.366 4.916 4.550 -0.000 0.000 0.249 117 Y C 0.627 176.513 175.900 -0.023 0.000 1.134 117 Y CA -0.184 57.887 58.100 -0.047 0.000 1.261 117 Y CB 0.871 39.312 38.460 -0.032 0.000 1.143 117 Y HN -0.198 nan 8.280 nan 0.000 0.523 118 I N 0.436 121.076 120.570 0.116 0.000 2.468 118 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 118 I C -1.272 174.896 176.117 0.085 0.000 1.038 118 I CA -0.488 60.895 61.300 0.137 0.000 1.083 118 I CB 1.451 39.586 38.000 0.224 0.000 1.223 118 I HN 0.042 nan 8.210 nan 0.000 0.443 119 H N 7.182 126.158 119.070 -0.156 0.000 3.086 119 H HA 0.429 4.985 4.556 -0.000 0.000 0.353 119 H C -2.921 172.319 175.328 -0.146 0.000 1.134 119 H CA -1.069 54.758 56.048 -0.368 0.000 1.248 119 H CB 3.177 32.815 29.762 -0.207 0.000 1.878 119 H HN 0.207 nan 8.280 nan 0.000 0.527 120 P HA 0.106 nan 4.420 nan 0.000 0.277 120 P C -0.593 176.738 177.300 0.051 0.000 1.240 120 P CA -0.310 62.704 63.100 -0.143 0.000 0.798 120 P CB 1.900 33.442 31.700 -0.263 0.000 0.979 121 V N 2.819 122.677 119.914 -0.093 0.000 2.863 121 V HA 0.229 4.348 4.120 -0.000 0.000 0.307 121 V C -0.015 175.871 176.094 -0.346 0.000 1.061 121 V CA -0.397 61.552 62.300 -0.585 0.000 1.024 121 V CB 1.135 32.294 31.823 -1.105 0.000 1.049 121 V HN 0.702 nan 8.190 nan 0.000 0.471 122 C N 5.346 124.386 119.300 -0.434 0.000 2.459 122 C HA 0.490 4.950 4.460 -0.000 0.000 0.374 122 C C 0.218 175.137 174.990 -0.120 0.000 1.241 122 C CA -0.850 57.979 59.018 -0.315 0.000 2.352 122 C CB -0.031 27.299 27.740 -0.684 0.000 2.490 122 C HN 0.726 nan 8.230 nan 0.000 0.583 123 L N 4.443 125.698 121.223 0.053 0.000 2.325 123 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 123 L C -1.798 175.269 176.870 0.328 0.000 1.054 123 L CA -1.372 53.567 54.840 0.165 0.000 0.804 123 L CB 1.220 43.351 42.059 0.120 0.000 1.200 123 L HN 0.472 nan 8.230 nan 0.000 0.436 124 P HA 0.114 nan 4.420 nan 0.000 0.272 124 P C -1.613 175.799 177.300 0.187 0.000 1.223 124 P CA -0.336 62.880 63.100 0.194 0.000 0.784 124 P CB 1.054 32.823 31.700 0.115 0.000 0.923 125 D N 0.474 120.835 120.400 -0.066 0.000 2.592 125 D HA 0.251 4.891 4.640 -0.000 0.000 0.259 125 D C 1.353 177.278 176.300 -0.625 0.000 1.144 125 D CA -0.934 53.032 54.000 -0.055 0.000 1.080 125 D CB 0.582 41.375 40.800 -0.013 0.000 1.225 125 D HN 0.236 nan 8.370 nan 0.000 0.619 126 R N -0.486 119.698 120.500 -0.526 0.000 2.083 126 R HA -0.231 4.108 4.340 -0.000 0.000 0.237 126 R C 1.714 177.710 176.300 -0.507 0.000 1.137 126 R CA 1.911 57.585 56.100 -0.709 0.000 0.951 126 R CB -0.185 30.014 30.300 -0.167 0.000 0.851 126 R HN 0.563 nan 8.270 nan 0.000 0.434 127 E N 0.220 120.229 120.200 -0.319 0.000 2.110 127 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 127 E C -0.231 176.183 176.600 -0.311 0.000 0.988 127 E CA 1.289 57.537 56.400 -0.254 0.000 0.804 127 E CB -0.106 29.482 29.700 -0.186 0.000 0.745 127 E HN 0.180 nan 8.360 nan 0.000 0.458 128 T N 1.807 116.115 114.554 -0.410 0.000 2.784 128 T HA 0.180 4.530 4.350 -0.000 0.000 0.291 128 T C 0.813 175.289 174.700 -0.375 0.000 0.942 128 T CA 0.695 62.515 62.100 -0.467 0.000 1.161 128 T CB 0.211 68.665 68.868 -0.689 0.000 0.885 128 T HN 0.334 nan 8.240 nan 0.000 0.534 129 L N 0.930 122.125 121.223 -0.045 0.000 2.794 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.442 129 L C 0.695 177.571 176.870 0.011 0.000 0.710 129 L CA 0.315 55.191 54.840 0.061 0.000 2.990 129 L CB -1.125 40.906 42.059 -0.047 0.000 0.803 129 L HN 0.447 nan 8.230 nan 0.000 0.711 130 L N 2.928 124.050 121.223 -0.168 0.000 2.391 130 L HA 0.271 4.611 4.340 -0.000 0.000 0.249 130 L C 0.234 176.905 176.870 -0.332 0.000 1.308 130 L CA 1.000 55.649 54.840 -0.318 0.000 1.209 130 L CB -0.099 41.703 42.059 -0.428 0.000 1.401 130 L HN 0.093 nan 8.230 nan 0.000 0.416 131 Q N 2.222 121.775 119.800 -0.412 0.000 2.372 131 Q HA 0.560 4.899 4.340 -0.000 0.000 0.273 131 Q C -0.288 175.397 176.000 -0.525 0.000 1.078 131 Q CA -0.671 54.799 55.803 -0.556 0.000 0.806 131 Q CB 1.992 30.204 28.738 -0.877 0.000 1.332 131 Q HN 0.478 nan 8.270 nan 0.000 0.435 132 A N 0.410 123.010 122.820 -0.367 0.000 2.565 132 A HA 0.413 4.732 4.320 -0.000 0.000 0.237 132 A C 1.237 178.684 177.584 -0.229 0.000 1.053 132 A CA 1.395 53.281 52.037 -0.253 0.000 0.755 132 A CB -0.473 18.414 19.000 -0.189 0.000 0.980 132 A HN 1.101 nan 8.150 nan 0.000 0.506 133 G N 0.573 109.308 108.800 -0.108 0.000 2.284 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.230 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.230 133 G C 0.160 175.156 174.900 0.159 0.000 1.021 133 G CA 0.309 45.412 45.100 0.005 0.000 0.619 133 G HN 0.778 nan 8.290 nan 0.000 0.510 134 Y N 1.844 122.106 120.300 -0.063 0.000 2.336 134 Y HA 0.572 5.122 4.550 -0.000 0.000 0.331 134 Y C 1.138 177.020 175.900 -0.030 0.000 1.211 134 Y CA -0.822 57.247 58.100 -0.052 0.000 1.346 134 Y CB 0.579 38.997 38.460 -0.071 0.000 1.271 134 Y HN 0.145 nan 8.280 nan 0.000 0.538 135 K N 1.287 121.755 120.400 0.114 0.000 2.138 135 K HA 0.652 4.972 4.320 -0.000 0.000 0.263 135 K C 0.299 176.900 176.600 0.001 0.000 0.965 135 K CA -0.572 55.745 56.287 0.051 0.000 0.868 135 K CB 1.584 34.091 32.500 0.012 0.000 1.083 135 K HN 0.852 nan 8.250 nan 0.000 0.443 136 G N 1.017 109.739 108.800 -0.130 0.000 2.932 136 G HA2 0.540 4.500 3.960 -0.000 0.000 0.283 136 G HA3 0.540 4.500 3.960 -0.000 0.000 0.283 136 G C -1.336 173.169 174.900 -0.657 0.000 1.336 136 G CA -0.627 44.105 45.100 -0.614 0.000 1.056 136 G HN 0.518 nan 8.290 nan 0.000 0.522 137 R N -0.658 119.428 120.500 -0.689 0.000 2.561 137 R HA 0.608 4.948 4.340 -0.000 0.000 0.297 137 R C -1.651 174.450 176.300 -0.331 0.000 0.969 137 R CA -0.427 55.466 56.100 -0.344 0.000 0.879 137 R CB 2.113 32.361 30.300 -0.087 0.000 1.178 137 R HN 0.336 nan 8.270 nan 0.000 0.445 138 V N 3.008 122.827 119.914 -0.158 0.000 2.628 138 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 138 V C -0.237 175.859 176.094 0.003 0.000 1.045 138 V CA -0.644 61.661 62.300 0.009 0.000 0.905 138 V CB 1.959 33.885 31.823 0.170 0.000 0.997 138 V HN 0.996 nan 8.190 nan 0.000 0.436 139 T N 0.316 114.878 114.554 0.014 0.000 2.906 139 T HA 0.952 5.302 4.350 -0.000 0.000 0.295 139 T C -0.211 174.439 174.700 -0.084 0.000 1.061 139 T CA -0.380 61.669 62.100 -0.084 0.000 1.000 139 T CB 2.112 70.894 68.868 -0.143 0.000 1.103 139 T HN 1.422 nan 8.240 nan 0.000 0.486 140 G N -0.200 108.473 108.800 -0.211 0.000 2.368 140 G HA2 0.422 4.382 3.960 -0.000 0.000 0.293 140 G HA3 0.422 4.382 3.960 -0.000 0.000 0.293 140 G C -1.270 173.514 174.900 -0.193 0.000 1.467 140 G CA -0.846 44.175 45.100 -0.132 0.000 0.804 140 G HN 0.670 nan 8.290 nan 0.000 0.535 141 W N 1.161 122.493 121.300 0.054 0.000 3.102 141 W HA 0.369 5.029 4.660 -0.000 0.000 0.401 141 W C 1.058 177.610 176.519 0.054 0.000 1.070 141 W CA -0.101 57.271 57.345 0.045 0.000 1.921 141 W CB 0.986 30.481 29.460 0.058 0.000 1.118 141 W HN 0.814 nan 8.180 nan 0.000 0.647 142 G N 1.310 110.244 108.800 0.222 0.000 2.611 142 G HA2 0.000 3.960 3.960 -0.000 0.000 0.273 142 G HA3 0.000 3.960 3.960 -0.000 0.000 0.273 142 G C 0.314 175.282 174.900 0.112 0.000 1.305 142 G CA -0.512 44.688 45.100 0.166 0.000 1.010 142 G HN -0.105 nan 8.290 nan 0.000 0.509 143 N N -0.453 118.296 118.700 0.082 0.000 2.353 143 N HA -0.026 4.714 4.740 -0.000 0.000 0.248 143 N C 1.276 176.784 175.510 -0.003 0.000 1.240 143 N CA 0.021 53.079 53.050 0.014 0.000 0.862 143 N CB 1.142 39.607 38.487 -0.036 0.000 1.086 143 N HN 0.323 nan 8.380 nan 0.000 0.453 144 L N 0.660 121.864 121.223 -0.031 0.000 2.509 144 L HA 0.046 4.386 4.340 -0.000 0.000 0.222 144 L C 0.632 177.475 176.870 -0.045 0.000 1.123 144 L CA 0.610 55.434 54.840 -0.027 0.000 0.856 144 L CB -0.211 41.833 42.059 -0.025 0.000 0.985 144 L HN 0.598 nan 8.230 nan 0.000 0.456 145 K N -1.065 119.288 120.400 -0.079 0.000 2.579 145 K HA 0.293 4.613 4.320 -0.000 0.000 0.284 145 K C -0.944 175.591 176.600 -0.108 0.000 0.990 145 K CA -0.850 55.387 56.287 -0.084 0.000 0.880 145 K CB 1.405 33.844 32.500 -0.102 0.000 1.488 145 K HN -0.193 nan 8.250 nan 0.000 0.425 146 E N 1.303 121.455 120.200 -0.080 0.000 2.351 146 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 146 E C -1.133 175.385 176.600 -0.137 0.000 1.031 146 E CA 0.421 56.778 56.400 -0.072 0.000 0.911 146 E CB 0.750 30.428 29.700 -0.037 0.000 0.986 146 E HN 0.545 nan 8.360 nan 0.000 0.446 147 T N 3.870 118.316 114.554 -0.179 0.000 2.853 147 T HA 0.362 4.712 4.350 -0.000 0.000 0.311 147 T C -1.652 172.957 174.700 -0.153 0.000 1.307 147 T CA -0.330 61.567 62.100 -0.337 0.000 1.019 147 T CB 0.260 68.666 68.868 -0.770 0.000 1.264 147 T HN 0.627 nan 8.240 nan 0.000 0.497 151 Q N 1.386 121.214 119.800 0.048 0.000 2.306 151 Q HA 0.669 5.009 4.340 -0.000 0.000 0.265 151 Q C -2.380 173.675 176.000 0.092 0.000 1.022 151 Q CA -1.850 54.008 55.803 0.091 0.000 0.853 151 Q CB 2.447 31.265 28.738 0.133 0.000 1.327 151 Q HN 0.462 nan 8.270 nan 0.000 0.449 152 P HA 0.157 nan 4.420 nan 0.000 0.279 152 P C -0.501 176.886 177.300 0.145 0.000 1.252 152 P CA -0.297 62.867 63.100 0.105 0.000 0.811 152 P CB 1.503 33.252 31.700 0.082 0.000 1.035 153 S N -0.293 115.468 115.700 0.102 0.000 2.503 153 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 153 S C 0.717 175.384 174.600 0.111 0.000 0.999 153 S CA -0.003 58.258 58.200 0.103 0.000 0.914 153 S CB -0.091 63.149 63.200 0.067 0.000 0.782 153 S HN 0.286 nan 8.310 nan 0.000 0.520 154 V N 1.875 121.830 119.914 0.068 0.000 2.876 154 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 154 V C -0.463 175.531 176.094 -0.167 0.000 1.085 154 V CA -1.215 61.039 62.300 -0.077 0.000 0.945 154 V CB 1.952 33.677 31.823 -0.163 0.000 1.017 154 V HN 0.424 nan 8.190 nan 0.000 0.428 155 L N 4.065 125.037 121.223 -0.419 0.000 2.578 155 L HA 0.114 4.454 4.340 -0.000 0.000 0.279 155 L C 0.177 176.760 176.870 -0.478 0.000 1.227 155 L CA 1.103 55.412 54.840 -0.884 0.000 0.900 155 L CB 0.174 41.673 42.059 -0.933 0.000 1.144 155 L HN 0.642 nan 8.230 nan 0.000 0.496 156 Q N 3.760 123.313 119.800 -0.411 0.000 2.226 156 Q HA 0.602 4.942 4.340 -0.000 0.000 0.256 156 Q C -1.063 174.823 176.000 -0.189 0.000 0.962 156 Q CA -0.522 55.153 55.803 -0.213 0.000 0.887 156 Q CB 2.262 30.926 28.738 -0.123 0.000 1.282 156 Q HN 0.584 nan 8.270 nan 0.000 0.449 157 V N 1.165 121.010 119.914 -0.115 0.000 2.841 157 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 157 V C -1.578 174.494 176.094 -0.036 0.000 1.090 157 V CA -0.653 61.593 62.300 -0.089 0.000 0.930 157 V CB 2.288 34.050 31.823 -0.102 0.000 1.014 157 V HN 0.520 nan 8.190 nan 0.000 0.425 158 V N 6.295 126.199 119.914 -0.016 0.000 2.851 158 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 158 V C -1.217 174.886 176.094 0.015 0.000 1.129 158 V CA -0.668 61.648 62.300 0.026 0.000 0.932 158 V CB 2.622 34.481 31.823 0.061 0.000 1.024 158 V HN 0.987 nan 8.190 nan 0.000 0.426 159 N N 6.116 124.844 118.700 0.047 0.000 2.438 159 N HA 0.718 5.458 4.740 -0.000 0.000 0.282 159 N C -1.124 174.416 175.510 0.049 0.000 1.037 159 N CA -0.156 52.904 53.050 0.017 0.000 0.942 159 N CB 1.813 40.331 38.487 0.053 0.000 1.136 159 N HN 0.598 nan 8.380 nan 0.000 0.481 160 L N 2.404 123.599 121.223 -0.046 0.000 2.409 160 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 160 L C -2.449 174.359 176.870 -0.102 0.000 0.992 160 L CA -1.904 52.860 54.840 -0.126 0.000 0.817 160 L CB 3.180 45.252 42.059 0.023 0.000 1.350 160 L HN 0.268 nan 8.230 nan 0.000 0.411 161 P HA 0.302 nan 4.420 nan 0.000 0.288 161 P C -0.569 176.703 177.300 -0.047 0.000 1.267 161 P CA -0.348 62.680 63.100 -0.120 0.000 0.815 161 P CB 1.355 32.934 31.700 -0.202 0.000 0.989 162 I N 2.224 122.793 120.570 -0.001 0.000 2.648 162 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 162 I C 0.652 176.685 176.117 -0.140 0.000 1.153 162 I CA -0.116 61.136 61.300 -0.081 0.000 1.426 162 I CB 0.603 38.499 38.000 -0.172 0.000 1.381 162 I HN 0.055 nan 8.210 nan 0.000 0.571 163 V N 5.619 125.420 119.914 -0.189 0.000 2.630 163 V HA 0.170 4.290 4.120 -0.000 0.000 0.305 163 V C -0.095 175.862 176.094 -0.228 0.000 1.046 163 V CA -0.872 61.266 62.300 -0.269 0.000 0.934 163 V CB 1.720 33.230 31.823 -0.522 0.000 1.003 163 V HN 0.666 nan 8.190 nan 0.000 0.451 164 E N 2.276 122.356 120.200 -0.199 0.000 2.502 164 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 164 E C 1.088 177.615 176.600 -0.121 0.000 0.974 164 E CA 0.184 56.498 56.400 -0.143 0.000 0.936 164 E CB 0.328 29.960 29.700 -0.112 0.000 0.926 164 E HN 0.497 nan 8.360 nan 0.000 0.459 165 R N 4.085 124.544 120.500 -0.068 0.000 2.103 165 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 165 R C -0.826 175.476 176.300 0.003 0.000 1.142 165 R CA 1.589 57.680 56.100 -0.014 0.000 0.960 165 R CB -0.818 29.494 30.300 0.020 0.000 0.858 165 R HN 0.461 nan 8.270 nan 0.000 0.439 166 P HA -0.120 nan 4.420 nan 0.000 0.216 166 P C 1.189 178.494 177.300 0.009 0.000 1.150 166 P CA 1.023 64.128 63.100 0.009 0.000 0.837 166 P CB 0.084 31.783 31.700 -0.002 0.000 0.786 167 V N -0.848 119.041 119.914 -0.041 0.000 2.358 167 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 167 V C 2.503 178.567 176.094 -0.050 0.000 1.047 167 V CA 1.808 64.069 62.300 -0.065 0.000 1.035 167 V CB -1.421 30.295 31.823 -0.178 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.238 118.313 118.600 -0.082 0.000 2.432 168 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 168 c C 2.787 177.041 174.090 0.273 0.000 1.249 168 c CA 1.459 57.823 56.329 0.058 0.000 1.725 168 c CB -0.891 41.641 42.510 0.035 0.000 2.028 168 c HN 0.582 nan 8.230 nan 0.000 0.477 169 K N 0.717 121.229 120.400 0.186 0.000 2.032 169 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 169 K C 1.256 177.945 176.600 0.149 0.000 1.048 169 K CA 1.947 58.337 56.287 0.171 0.000 0.927 169 K CB -0.223 32.343 32.500 0.110 0.000 0.712 169 K HN 0.414 nan 8.250 nan 0.000 0.441 170 D N -0.222 120.251 120.400 0.123 0.000 2.363 170 D HA -0.070 4.570 4.640 -0.000 0.000 0.220 170 D C 1.595 177.984 176.300 0.148 0.000 0.994 170 D CA 0.855 54.922 54.000 0.112 0.000 0.890 170 D CB 0.212 41.062 40.800 0.084 0.000 0.906 170 D HN 0.296 nan 8.370 nan 0.000 0.530 171 S N -1.331 114.499 115.700 0.217 0.000 2.562 171 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 171 S C 0.897 175.634 174.600 0.229 0.000 0.975 171 S CA -0.020 58.340 58.200 0.265 0.000 0.918 171 S CB 0.345 63.821 63.200 0.460 0.000 0.772 171 S HN 0.082 nan 8.310 nan 0.000 0.531 172 T N 0.018 114.696 114.554 0.207 0.000 2.853 172 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 172 T C -0.219 174.544 174.700 0.104 0.000 1.307 172 T CA -0.836 61.365 62.100 0.169 0.000 1.019 172 T CB 1.554 70.559 68.868 0.229 0.000 1.264 172 T HN 0.151 nan 8.240 nan 0.000 0.497 173 R N 1.679 122.216 120.500 0.062 0.000 2.300 173 R HA 0.365 4.705 4.340 -0.000 0.000 0.199 173 R C 0.457 176.743 176.300 -0.022 0.000 0.920 173 R CA 0.056 56.168 56.100 0.020 0.000 1.046 173 R CB 0.050 30.355 30.300 0.008 0.000 0.984 173 R HN 0.513 nan 8.270 nan 0.000 0.493 174 I N 1.829 122.376 120.570 -0.038 0.000 2.529 174 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 174 I C 0.739 176.789 176.117 -0.111 0.000 1.082 174 I CA -0.368 60.837 61.300 -0.158 0.000 1.406 174 I CB 0.710 38.492 38.000 -0.364 0.000 1.405 174 I HN -0.032 nan 8.210 nan 0.000 0.548 175 R N 7.349 127.768 120.500 -0.136 0.000 2.404 175 R HA 0.247 4.587 4.340 -0.000 0.000 0.315 175 R C -0.368 175.902 176.300 -0.050 0.000 1.032 175 R CA -0.246 55.809 56.100 -0.076 0.000 0.992 175 R CB 0.221 30.468 30.300 -0.087 0.000 0.959 175 R HN 0.614 nan 8.270 nan 0.000 0.428 176 I N 1.239 121.831 120.570 0.038 0.000 2.566 176 I HA 0.525 4.695 4.170 -0.000 0.000 0.303 176 I C 0.007 176.189 176.117 0.109 0.000 0.983 176 I CA -0.629 60.743 61.300 0.120 0.000 1.235 176 I CB 1.993 40.132 38.000 0.232 0.000 1.386 176 I HN 0.623 nan 8.210 nan 0.000 0.494 177 T N -0.509 114.130 114.554 0.141 0.000 2.883 177 T HA 0.359 4.709 4.350 -0.000 0.000 0.284 177 T C 0.355 175.134 174.700 0.132 0.000 1.041 177 T CA -0.608 61.551 62.100 0.099 0.000 1.007 177 T CB 1.556 70.457 68.868 0.055 0.000 1.220 177 T HN 0.617 nan 8.240 nan 0.000 0.552 178 D N 0.462 120.912 120.400 0.083 0.000 2.371 178 D HA 0.003 4.643 4.640 -0.000 0.000 0.221 178 D C 0.872 177.221 176.300 0.082 0.000 0.986 178 D CA 0.496 54.545 54.000 0.081 0.000 0.899 178 D CB -0.082 40.731 40.800 0.022 0.000 0.902 178 D HN 0.449 nan 8.370 nan 0.000 0.530 179 N N 0.070 118.825 118.700 0.091 0.000 2.314 179 N HA 0.100 4.840 4.740 -0.000 0.000 0.200 179 N C 0.200 175.861 175.510 0.251 0.000 1.135 179 N CA 0.211 53.325 53.050 0.107 0.000 0.835 179 N CB 0.652 39.156 38.487 0.028 0.000 0.989 179 N HN 0.272 nan 8.380 nan 0.000 0.478 180 M N 0.058 119.843 119.600 0.309 0.000 2.593 180 M HA 0.487 4.967 4.480 -0.000 0.000 0.290 180 M C -1.193 175.333 176.300 0.377 0.000 1.244 180 M CA -1.079 54.416 55.300 0.326 0.000 0.857 180 M CB 2.559 35.394 32.600 0.391 0.000 1.738 180 M HN -0.062 nan 8.290 nan 0.000 0.461 181 F N -0.069 119.956 119.950 0.126 0.000 2.626 181 F HA 0.912 5.439 4.527 -0.000 0.000 0.311 181 F C -1.009 174.647 175.800 -0.240 0.000 1.088 181 F CA -1.413 56.551 58.000 -0.060 0.000 0.949 181 F CB 0.938 39.822 39.000 -0.195 0.000 1.322 181 F HN 0.868 nan 8.300 nan 0.000 0.461 182 c N 1.815 120.274 118.600 -0.236 0.000 2.667 182 c HA 1.033 5.603 4.570 -0.000 0.000 0.323 182 c C -0.585 173.376 174.090 -0.216 0.000 1.214 182 c CA -0.061 55.901 56.329 -0.611 0.000 1.721 182 c CB 0.780 42.478 42.510 -1.353 0.000 2.275 182 c HN 1.606 nan 8.230 nan 0.000 0.491 183 A N 1.393 124.156 122.820 -0.095 0.000 2.520 183 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 183 A C -1.560 176.115 177.584 0.152 0.000 1.051 183 A CA -0.454 51.596 52.037 0.022 0.000 0.690 183 A CB 0.641 19.671 19.000 0.049 0.000 1.281 183 A HN 0.907 nan 8.150 nan 0.000 0.402 184 Y N 1.085 121.496 120.300 0.185 0.000 2.301 184 Y HA 0.283 4.833 4.550 -0.000 0.000 0.328 184 Y C 1.562 177.589 175.900 0.211 0.000 1.242 184 Y CA 0.236 58.432 58.100 0.160 0.000 1.323 184 Y CB 1.129 39.642 38.460 0.089 0.000 1.266 184 Y HN 0.726 nan 8.280 nan 0.000 0.527 185 K N 1.133 121.751 120.400 0.363 0.000 2.426 185 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 185 K C 0.039 176.746 176.600 0.178 0.000 1.028 185 K CA 0.110 56.572 56.287 0.292 0.000 1.047 185 K CB 0.042 32.681 32.500 0.232 0.000 0.821 185 K HN 0.613 nan 8.250 nan 0.000 0.513 186 K N 1.100 121.275 120.400 -0.375 0.000 2.406 186 K HA -0.267 4.053 4.320 -0.000 0.000 0.443 186 K C 0.008 176.341 176.600 -0.445 0.000 2.139 186 K CA 1.211 57.163 56.287 -0.559 0.000 1.603 186 K CB -0.049 31.769 32.500 -1.137 0.000 0.989 186 K HN 0.228 nan 8.250 nan 0.000 0.477 187 R N -0.677 119.705 120.500 -0.197 0.000 3.080 187 R HA 0.764 5.104 4.340 -0.000 0.000 0.248 187 R C -0.324 176.088 176.300 0.187 0.000 1.324 187 R CA -0.747 55.389 56.100 0.059 0.000 1.036 187 R CB 1.780 32.092 30.300 0.021 0.000 1.360 187 R HN 0.860 nan 8.270 nan 0.000 0.479 188 G N 0.553 109.448 108.800 0.158 0.000 2.402 188 G HA2 0.273 4.233 3.960 -0.000 0.000 0.666 188 G HA3 0.273 4.233 3.960 -0.000 0.000 0.666 188 G C -2.009 172.975 174.900 0.140 0.000 1.402 188 G CA -0.488 44.702 45.100 0.149 0.000 0.920 188 G HN 0.598 nan 8.290 nan 0.000 0.651 189 D N -0.813 119.653 120.400 0.110 0.000 2.742 189 D HA 0.741 5.381 4.640 -0.000 0.000 0.262 189 D C 0.344 176.708 176.300 0.106 0.000 1.240 189 D CA 0.698 54.765 54.000 0.111 0.000 0.752 189 D CB 1.422 42.259 40.800 0.062 0.000 1.290 189 D HN 1.288 nan 8.370 nan 0.000 0.420 190 A N 0.076 122.969 122.820 0.122 0.000 2.249 190 A HA 0.769 5.088 4.320 -0.000 0.000 0.281 190 A C 0.018 177.637 177.584 0.057 0.000 1.127 190 A CA -0.079 52.020 52.037 0.103 0.000 0.833 190 A CB 0.676 19.740 19.000 0.107 0.000 1.140 190 A HN 0.721 nan 8.150 nan 0.000 0.502 191 c N -1.783 116.855 118.600 0.062 0.000 3.314 191 c HA 0.569 5.139 4.570 -0.000 0.000 0.344 191 c C -0.854 173.287 174.090 0.085 0.000 1.461 191 c CA -0.572 55.791 56.329 0.056 0.000 1.249 191 c CB 0.588 43.121 42.510 0.039 0.000 1.632 191 c HN 0.997 nan 8.230 nan 0.000 0.452 192 E N 0.459 120.714 120.200 0.091 0.000 2.502 192 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 192 E C 1.018 177.704 176.600 0.143 0.000 0.974 192 E CA 2.113 58.590 56.400 0.127 0.000 0.936 192 E CB 0.118 29.899 29.700 0.136 0.000 0.926 192 E HN 1.378 nan 8.360 nan 0.000 0.459 193 G N 3.065 111.964 108.800 0.166 0.000 2.258 193 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 193 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 193 G C 0.765 175.769 174.900 0.173 0.000 1.006 193 G CA 0.240 45.438 45.100 0.164 0.000 0.620 193 G HN 0.575 nan 8.290 nan 0.000 0.511 194 D N 1.117 121.613 120.400 0.161 0.000 2.348 194 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 194 D C 1.369 177.768 176.300 0.164 0.000 0.998 194 D CA 0.693 54.789 54.000 0.160 0.000 0.873 194 D CB 0.112 40.992 40.800 0.133 0.000 0.925 194 D HN 0.369 nan 8.370 nan 0.000 0.524 195 S N -0.565 115.239 115.700 0.172 0.000 2.561 195 S HA 0.256 4.726 4.470 -0.000 0.000 0.294 195 S C 1.582 176.240 174.600 0.096 0.000 1.294 195 S CA 0.916 59.211 58.200 0.158 0.000 1.055 195 S CB 0.914 64.236 63.200 0.204 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.070 110.924 108.800 0.090 0.000 2.268 196 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 196 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 196 G C 0.427 175.426 174.900 0.166 0.000 1.010 196 G CA -0.039 45.121 45.100 0.099 0.000 0.618 196 G HN 1.156 nan 8.290 nan 0.000 0.516 197 G N 1.429 110.342 108.800 0.188 0.000 2.569 197 G HA2 0.555 4.515 3.960 -0.000 0.000 0.249 197 G HA3 0.555 4.515 3.960 -0.000 0.000 0.249 197 G C -1.844 173.203 174.900 0.245 0.000 1.216 197 G CA -0.044 45.182 45.100 0.211 0.000 0.845 197 G HN 0.409 nan 8.290 nan 0.000 0.568 198 P HA 0.302 nan 4.420 nan 0.000 0.286 198 P C -1.377 176.094 177.300 0.286 0.000 1.261 198 P CA -0.589 62.668 63.100 0.261 0.000 0.821 198 P CB 1.549 33.376 31.700 0.211 0.000 1.013 199 F N 4.586 124.630 119.950 0.157 0.000 2.361 199 F HA 0.394 4.921 4.527 -0.000 0.000 0.364 199 F C -0.561 175.310 175.800 0.118 0.000 1.117 199 F CA -0.646 57.403 58.000 0.081 0.000 1.071 199 F CB 0.721 39.684 39.000 -0.062 0.000 1.188 199 F HN 0.167 nan 8.300 nan 0.000 0.464 200 V N 4.376 124.278 119.914 -0.020 0.000 2.919 200 V HA 0.722 4.842 4.120 -0.000 0.000 0.316 200 V C -0.653 175.525 176.094 0.141 0.000 1.077 200 V CA -0.943 61.441 62.300 0.142 0.000 0.977 200 V CB 2.061 34.005 31.823 0.202 0.000 1.039 200 V HN 0.831 nan 8.190 nan 0.000 0.441 201 M N 2.357 122.100 119.600 0.239 0.000 2.501 201 M HA 0.529 5.009 4.480 -0.000 0.000 0.293 201 M C -0.955 175.301 176.300 -0.073 0.000 1.192 201 M CA -0.561 54.795 55.300 0.093 0.000 0.886 201 M CB 2.797 35.436 32.600 0.065 0.000 1.710 201 M HN 0.822 nan 8.290 nan 0.000 0.457 202 K N 1.071 121.181 120.400 -0.483 0.000 2.211 202 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 202 K C 0.268 176.636 176.600 -0.387 0.000 1.024 202 K CA -0.201 55.594 56.287 -0.820 0.000 0.887 202 K CB 1.681 33.298 32.500 -1.472 0.000 1.084 202 K HN 0.729 nan 8.250 nan 0.000 0.463 203 S N 3.706 119.282 115.700 -0.206 0.000 2.154 203 S HA -0.165 4.305 4.470 -0.000 0.000 0.154 203 S C 0.775 175.271 174.600 -0.173 0.000 1.392 203 S CA 1.268 59.390 58.200 -0.129 0.000 2.418 203 S CB -0.525 62.683 63.200 0.014 0.000 0.325 203 S HN 1.056 nan 8.310 nan 0.000 0.348 204 N N 0.810 119.491 118.700 -0.032 0.000 2.371 204 N HA -0.407 4.333 4.740 -0.000 0.000 0.235 204 N C 0.301 175.796 175.510 -0.024 0.000 1.326 204 N CA 1.338 54.383 53.050 -0.009 0.000 0.785 204 N CB -1.550 36.956 38.487 0.032 0.000 1.235 204 N HN 0.717 nan 8.380 nan 0.000 0.598 205 N N -0.913 117.744 118.700 -0.071 0.000 2.828 205 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 205 N C -0.895 174.530 175.510 -0.142 0.000 1.044 205 N CA 1.512 54.494 53.050 -0.113 0.000 0.851 205 N CB -0.671 37.782 38.487 -0.057 0.000 1.136 205 N HN 0.604 nan 8.380 nan 0.000 0.572 206 R N -0.860 119.570 120.500 -0.117 0.000 2.536 206 R HA 0.423 4.763 4.340 -0.000 0.000 0.279 206 R C -0.527 175.581 176.300 -0.320 0.000 1.001 206 R CA -0.486 55.518 56.100 -0.160 0.000 1.027 206 R CB 0.602 30.786 30.300 -0.194 0.000 1.096 206 R HN 0.108 nan 8.270 nan 0.000 0.502 207 W N 1.481 122.619 121.300 -0.270 0.000 2.390 207 W HA 0.305 4.965 4.660 -0.000 0.000 0.312 207 W C -0.577 175.564 176.519 -0.631 0.000 1.123 207 W CA -0.094 57.071 57.345 -0.300 0.000 1.202 207 W CB 0.626 29.921 29.460 -0.275 0.000 1.251 207 W HN 0.397 nan 8.180 nan 0.000 0.511 208 Y N 1.342 121.632 120.300 -0.016 0.000 2.393 208 Y HA 0.220 4.770 4.550 -0.000 0.000 0.341 208 Y C 0.208 176.095 175.900 -0.021 0.000 0.988 208 Y CA -1.307 56.760 58.100 -0.056 0.000 1.078 208 Y CB 1.803 40.238 38.460 -0.042 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.710 123.552 119.800 0.071 0.000 2.389 209 Q HA 0.182 4.522 4.340 -0.000 0.000 0.244 209 Q C 0.088 176.225 176.000 0.228 0.000 1.056 209 Q CA -0.382 55.490 55.803 0.114 0.000 0.908 209 Q CB 0.582 29.347 28.738 0.044 0.000 1.273 209 Q HN 0.771 nan 8.270 nan 0.000 0.471 210 M N 1.871 121.647 119.600 0.293 0.000 2.435 210 M HA 0.243 4.723 4.480 -0.000 0.000 0.265 210 M C 0.776 177.298 176.300 0.370 0.000 1.104 210 M CA 0.586 56.034 55.300 0.247 0.000 1.140 210 M CB -0.055 32.618 32.600 0.122 0.000 1.372 210 M HN 0.566 nan 8.290 nan 0.000 0.456 211 G N 0.093 109.184 108.800 0.485 0.000 2.708 211 G HA2 0.727 4.687 3.960 -0.000 0.000 0.289 211 G HA3 0.727 4.687 3.960 -0.000 0.000 0.289 211 G C -1.489 173.632 174.900 0.368 0.000 1.416 211 G CA -0.636 44.733 45.100 0.447 0.000 0.829 211 G HN 0.132 nan 8.290 nan 0.000 0.480 212 I N 0.600 121.352 120.570 0.304 0.000 2.466 212 I HA 0.266 4.435 4.170 -0.000 0.000 0.289 212 I C 0.014 176.290 176.117 0.265 0.000 1.026 212 I CA -1.059 60.409 61.300 0.280 0.000 1.078 212 I CB 2.305 40.428 38.000 0.205 0.000 1.249 212 I HN 0.135 nan 8.210 nan 0.000 0.429 213 V N 4.962 125.043 119.914 0.278 0.000 2.509 213 V HA -0.064 4.056 4.120 -0.000 0.000 0.297 213 V C 0.946 177.065 176.094 0.041 0.000 1.014 213 V CA 0.890 63.221 62.300 0.052 0.000 1.127 213 V CB 0.840 32.740 31.823 0.129 0.000 0.925 213 V HN 0.989 nan 8.190 nan 0.000 0.480 214 S N 5.111 120.763 115.700 -0.079 0.000 2.891 214 S HA 0.309 4.779 4.470 -0.000 0.000 0.247 214 S C -0.025 174.766 174.600 0.318 0.000 1.063 214 S CA 0.037 58.361 58.200 0.208 0.000 0.857 214 S CB 0.503 63.860 63.200 0.262 0.000 0.800 214 S HN 0.886 nan 8.310 nan 0.000 0.540 215 W N -0.369 120.901 121.300 -0.050 0.000 2.937 215 W HA 0.620 5.280 4.660 -0.000 0.000 0.360 215 W C -0.446 176.076 176.519 0.006 0.000 1.215 215 W CA -0.489 56.825 57.345 -0.051 0.000 1.183 215 W CB 0.252 29.661 29.460 -0.085 0.000 1.458 215 W HN 0.422 nan 8.180 nan 0.000 0.574 216 G N 0.141 109.149 108.800 0.346 0.000 2.490 216 G HA2 0.538 4.498 3.960 -0.000 0.000 0.308 216 G HA3 0.538 4.498 3.960 -0.000 0.000 0.308 216 G C -1.980 173.103 174.900 0.304 0.000 1.286 216 G CA -0.777 44.441 45.100 0.197 0.000 0.825 216 G HN 0.537 nan 8.290 nan 0.000 0.479 220 c N 0.617 119.223 118.600 0.009 0.000 3.370 220 c HA 0.804 5.373 4.570 -0.000 0.000 0.190 220 c C 0.147 174.233 174.090 -0.006 0.000 1.647 220 c CA -0.574 55.758 56.329 0.005 0.000 1.277 220 c CB -1.289 41.224 42.510 0.006 0.000 2.037 220 c HN 0.644 nan 8.230 nan 0.000 0.537 221 R N 0.227 120.696 120.500 -0.051 0.000 3.329 221 R HA 0.134 4.474 4.340 -0.000 0.000 0.251 221 R C -2.135 174.108 176.300 -0.094 0.000 1.023 221 R CA -0.729 55.338 56.100 -0.054 0.000 1.009 221 R CB 0.770 31.046 30.300 -0.040 0.000 1.250 221 R HN 0.208 nan 8.270 nan 0.000 0.518 222 D N 0.502 120.863 120.400 -0.066 0.000 2.458 222 D HA 0.271 4.910 4.640 -0.000 0.000 0.243 222 D C 1.359 177.596 176.300 -0.106 0.000 1.146 222 D CA 2.259 56.215 54.000 -0.074 0.000 0.877 222 D CB 0.864 41.647 40.800 -0.028 0.000 1.176 222 D HN 0.740 nan 8.370 nan 0.000 0.461 223 G N 1.647 110.341 108.800 -0.177 0.000 2.176 223 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 223 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 223 G C 0.393 175.118 174.900 -0.292 0.000 0.979 223 G CA 0.082 45.094 45.100 -0.147 0.000 0.641 223 G HN 0.415 nan 8.290 nan 0.000 0.530 224 K N -0.468 119.648 120.400 -0.474 0.000 2.221 224 K HA 0.777 5.097 4.320 -0.000 0.000 0.243 224 K C -0.961 175.155 176.600 -0.806 0.000 0.968 224 K CA -0.630 55.433 56.287 -0.373 0.000 0.846 224 K CB 1.595 34.018 32.500 -0.127 0.000 1.141 224 K HN 0.200 nan 8.250 nan 0.000 0.434 225 Y N -1.491 118.813 120.300 0.007 0.000 2.524 225 Y HA 0.391 4.941 4.550 -0.000 0.000 0.347 225 Y C 0.742 176.501 175.900 -0.234 0.000 1.005 225 Y CA -1.090 56.935 58.100 -0.124 0.000 1.025 225 Y CB 1.944 40.259 38.460 -0.241 0.000 1.275 225 Y HN 0.693 nan 8.280 nan 0.000 0.460 226 G N 1.332 110.073 108.800 -0.099 0.000 2.467 226 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 226 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 226 G C -1.351 173.141 174.900 -0.680 0.000 1.227 226 G CA -0.087 44.845 45.100 -0.279 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 F N 0.070 119.450 119.950 -0.949 0.000 2.458 227 F HA 0.593 5.120 4.527 -0.000 0.000 0.330 227 F C -0.412 174.711 175.800 -1.128 0.000 1.082 227 F CA -0.377 57.000 58.000 -1.038 0.000 0.995 227 F CB 2.128 40.102 39.000 -1.711 0.000 1.170 227 F HN 0.329 nan 8.300 nan 0.000 0.478 228 Y N -0.276 119.670 120.300 -0.590 0.000 2.477 228 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 228 Y C 0.041 175.706 175.900 -0.392 0.000 0.981 228 Y CA -1.371 56.365 58.100 -0.608 0.000 1.033 228 Y CB 1.752 39.436 38.460 -1.294 0.000 1.245 228 Y HN 0.400 nan 8.280 nan 0.000 0.455 229 T N 2.656 117.228 114.554 0.029 0.000 2.888 229 T HA -0.039 4.311 4.350 -0.000 0.000 0.301 229 T C -0.221 174.628 174.700 0.249 0.000 1.001 229 T CA -0.021 62.172 62.100 0.155 0.000 1.147 229 T CB -0.166 68.804 68.868 0.170 0.000 0.931 229 T HN 0.453 nan 8.240 nan 0.000 0.541 230 H N 4.474 123.686 119.070 0.236 0.000 3.157 230 H HA 0.167 4.723 4.556 -0.000 0.000 0.260 230 H C 1.013 176.496 175.328 0.258 0.000 1.232 230 H CA -0.621 55.644 56.048 0.361 0.000 1.488 230 H CB -0.084 29.860 29.762 0.303 0.000 1.548 230 H HN 0.387 nan 8.280 nan 0.000 0.487 231 V N 5.941 126.136 119.914 0.468 0.000 2.332 231 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 231 V C 2.200 178.509 176.094 0.357 0.000 1.055 231 V CA 1.903 64.421 62.300 0.363 0.000 1.038 231 V CB -0.891 31.118 31.823 0.311 0.000 0.651 231 V HN 0.589 nan 8.190 nan 0.000 0.450 232 F N 1.061 121.228 119.950 0.361 0.000 2.171 232 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 232 F C 2.541 178.421 175.800 0.133 0.000 1.090 232 F CA 1.437 59.578 58.000 0.235 0.000 1.293 232 F CB -0.310 38.827 39.000 0.229 0.000 1.013 232 F HN -0.049 nan 8.300 nan 0.000 0.486 233 R N 0.416 120.847 120.500 -0.114 0.000 2.159 233 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 233 R C 1.755 177.936 176.300 -0.197 0.000 1.131 233 R CA 1.188 57.091 56.100 -0.329 0.000 0.982 233 R CB -0.831 29.241 30.300 -0.379 0.000 0.868 233 R HN 0.379 nan 8.270 nan 0.000 0.453 234 L N 0.201 121.394 121.223 -0.050 0.000 2.769 234 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 234 L C 2.004 178.950 176.870 0.127 0.000 1.163 234 L CA -0.211 54.679 54.840 0.082 0.000 0.962 234 L CB 0.046 42.200 42.059 0.159 0.000 1.258 234 L HN -0.165 nan 8.230 nan 0.000 0.513 235 K N 1.147 121.510 120.400 -0.062 0.000 2.063 235 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 235 K C 1.842 178.415 176.600 -0.046 0.000 1.048 235 K CA 1.279 57.531 56.287 -0.059 0.000 0.928 235 K CB 0.187 32.574 32.500 -0.188 0.000 0.713 235 K HN 0.194 nan 8.250 nan 0.000 0.442 236 K N -0.549 119.813 120.400 -0.062 0.000 2.063 236 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 236 K C 1.972 178.587 176.600 0.025 0.000 1.048 236 K CA 1.277 57.549 56.287 -0.025 0.000 0.928 236 K CB -0.667 31.823 32.500 -0.016 0.000 0.713 236 K HN 0.329 nan 8.250 nan 0.000 0.442 237 W N 2.025 123.297 121.300 -0.048 0.000 2.381 237 W HA -0.068 4.592 4.660 -0.000 0.000 0.301 237 W C 1.804 178.260 176.519 -0.105 0.000 1.205 237 W CA 1.011 58.322 57.345 -0.055 0.000 1.285 237 W CB -0.317 29.157 29.460 0.023 0.000 1.133 237 W HN -0.085 nan 8.180 nan 0.000 0.521 238 I N 0.763 121.229 120.570 -0.174 0.000 2.163 238 I HA -0.404 3.766 4.170 -0.000 0.000 0.243 238 I C 2.546 178.324 176.117 -0.566 0.000 1.085 238 I CA 1.919 62.926 61.300 -0.488 0.000 1.347 238 I CB -0.804 37.104 38.000 -0.153 0.000 1.044 238 I HN 0.117 nan 8.210 nan 0.000 0.408 239 Q N 0.459 120.055 119.800 -0.340 0.000 2.096 239 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 239 Q C 2.269 178.060 176.000 -0.348 0.000 0.982 239 Q CA 1.613 57.234 55.803 -0.303 0.000 0.850 239 Q CB -0.202 28.439 28.738 -0.162 0.000 0.901 239 Q HN 0.399 nan 8.270 nan 0.000 0.422 240 K N 0.474 120.671 120.400 -0.338 0.000 2.032 240 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 240 K C 1.991 178.338 176.600 -0.421 0.000 1.048 240 K CA 1.447 57.556 56.287 -0.297 0.000 0.927 240 K CB -0.010 32.352 32.500 -0.230 0.000 0.712 240 K HN 0.042 nan 8.250 nan 0.000 0.441 241 V N 1.711 121.189 119.914 -0.725 0.000 2.261 241 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 241 V C 2.344 177.903 176.094 -0.890 0.000 1.047 241 V CA 1.858 63.636 62.300 -0.870 0.000 1.015 241 V CB -0.351 30.696 31.823 -1.295 0.000 0.642 241 V HN 0.335 nan 8.190 nan 0.000 0.446 242 I N 0.167 120.098 120.570 -1.066 0.000 2.286 242 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 242 I C 2.189 177.990 176.117 -0.527 0.000 1.115 242 I CA 1.501 62.093 61.300 -1.181 0.000 1.392 242 I CB -0.465 36.853 38.000 -1.136 0.000 1.065 242 I HN 0.336 nan 8.210 nan 0.000 0.418 243 D N 0.037 120.277 120.400 -0.266 0.000 2.183 243 D HA -0.196 4.444 4.640 -0.000 0.000 0.203 243 D C 2.071 178.491 176.300 0.200 0.000 0.969 243 D CA 1.079 55.083 54.000 0.007 0.000 0.842 243 D CB -0.030 40.741 40.800 -0.048 0.000 0.957 243 D HN 0.443 nan 8.370 nan 0.000 0.484 244 Q N -1.356 118.518 119.800 0.124 0.000 2.304 244 Q HA 0.045 4.385 4.340 -0.000 0.000 0.204 244 Q C -0.402 175.883 176.000 0.474 0.000 0.936 244 Q CA 0.176 56.098 55.803 0.199 0.000 0.878 244 Q CB 0.519 29.285 28.738 0.046 0.000 0.983 244 Q HN -0.029 nan 8.270 nan 0.000 0.516 245 F N 0.000 119.903 119.950 -0.078 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.050 58.000 0.083 0.000 1.383 245 F CB 0.000 39.124 39.000 0.207 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574