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 1yqn_1_A DATA FIRST_RESID -1 DATA SEQUENCE AEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGMGLGIAC DATA SEQUENCE EAVALLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.608 177.584 0.040 0.000 1.274 -1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 -1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 0 E N 3.496 123.724 120.200 0.047 0.000 2.301 0 E HA 0.655 5.004 4.350 -0.002 0.000 0.275 0 E C -0.685 175.973 176.600 0.098 0.000 1.030 0 E CA -0.301 56.138 56.400 0.065 0.000 0.852 0 E CB 0.726 30.464 29.700 0.064 0.000 1.060 0 E HN 0.680 nan 8.360 nan 0.000 0.401 1 M N 3.650 123.303 119.600 0.089 0.000 2.393 1 M HA 0.455 4.934 4.480 -0.002 0.000 0.316 1 M C -0.429 175.920 176.300 0.081 0.000 1.087 1 M CA -0.602 54.754 55.300 0.092 0.000 0.937 1 M CB 2.287 34.928 32.600 0.068 0.000 1.668 1 M HN 0.288 nan 8.290 nan 0.000 0.438 2 R N 2.108 122.650 120.500 0.070 0.000 2.575 2 R HA 0.626 4.965 4.340 -0.002 0.000 0.293 2 R C -1.257 175.044 176.300 0.001 0.000 0.983 2 R CA -0.681 55.434 56.100 0.024 0.000 0.887 2 R CB 2.905 33.193 30.300 -0.020 0.000 1.184 2 R HN 0.718 nan 8.270 nan 0.000 0.445 3 I N 1.401 121.976 120.570 0.008 0.000 2.499 3 I HA 0.586 4.755 4.170 -0.002 0.000 0.296 3 I C -0.207 175.918 176.117 0.013 0.000 0.992 3 I CA -0.003 61.306 61.300 0.016 0.000 1.297 3 I CB 1.421 39.436 38.000 0.025 0.000 1.410 3 I HN 0.753 nan 8.210 nan 0.000 0.507 4 G N 5.192 114.010 108.800 0.030 0.000 2.659 4 G HA2 0.365 4.324 3.960 -0.002 0.000 0.296 4 G HA3 0.365 4.324 3.960 -0.002 0.000 0.296 4 G C -2.042 172.921 174.900 0.104 0.000 1.369 4 G CA -0.339 44.790 45.100 0.048 0.000 0.937 4 G HN 0.714 nan 8.290 nan 0.000 0.485 5 H N -0.186 118.894 119.070 0.017 0.000 2.768 5 H HA 0.753 5.308 4.556 -0.002 0.000 0.371 5 H C -0.748 174.613 175.328 0.055 0.000 1.151 5 H CA -0.297 55.772 56.048 0.035 0.000 1.165 5 H CB 2.228 32.008 29.762 0.031 0.000 1.722 5 H HN 0.903 nan 8.280 nan 0.000 0.543 6 G N 2.519 110.950 108.800 -0.616 0.000 2.659 6 G HA2 0.478 4.437 3.960 -0.002 0.000 0.296 6 G HA3 0.478 4.437 3.960 -0.002 0.000 0.296 6 G C -2.324 172.378 174.900 -0.330 0.000 1.369 6 G CA -0.623 44.285 45.100 -0.320 0.000 0.937 6 G HN 0.417 nan 8.290 nan 0.000 0.485 7 F N 1.188 121.022 119.950 -0.193 0.000 2.588 7 F HA 0.669 5.195 4.527 -0.002 0.000 0.314 7 F C -1.861 173.930 175.800 -0.016 0.000 1.134 7 F CA -0.751 57.203 58.000 -0.077 0.000 0.961 7 F CB 2.659 41.690 39.000 0.051 0.000 1.239 7 F HN 0.522 nan 8.300 nan 0.000 0.448 8 D N 3.544 123.453 120.400 -0.817 0.000 2.661 8 D HA 0.713 5.352 4.640 -0.002 0.000 0.228 8 D C -1.858 174.006 176.300 -0.726 0.000 1.210 8 D CA -0.205 53.439 54.000 -0.593 0.000 0.826 8 D CB 2.874 43.553 40.800 -0.201 0.000 1.542 8 D HN 0.384 nan 8.370 nan 0.000 0.447 9 V N 3.070 122.662 119.914 -0.536 0.000 2.841 9 V HA 0.525 4.644 4.120 -0.002 0.000 0.310 9 V C -0.897 174.862 176.094 -0.557 0.000 1.090 9 V CA -0.677 61.390 62.300 -0.389 0.000 0.930 9 V CB 2.243 33.938 31.823 -0.213 0.000 1.014 9 V HN 0.614 nan 8.190 nan 0.000 0.425 10 H N 1.587 120.544 119.070 -0.189 0.000 2.851 10 H HA 0.750 5.305 4.556 -0.002 0.000 0.372 10 H C -0.183 174.982 175.328 -0.272 0.000 1.158 10 H CA -0.268 55.656 56.048 -0.207 0.000 1.159 10 H CB 2.402 32.036 29.762 -0.213 0.000 1.757 10 H HN 0.823 nan 8.280 nan 0.000 0.546 11 A N 2.287 125.052 122.820 -0.092 0.000 2.295 11 A HA 0.533 4.852 4.320 -0.002 0.000 0.318 11 A C -0.701 176.809 177.584 -0.124 0.000 1.134 11 A CA -0.432 51.522 52.037 -0.138 0.000 0.827 11 A CB 0.267 19.230 19.000 -0.061 0.000 1.136 11 A HN 0.389 nan 8.150 nan 0.000 0.493 12 F N 0.528 120.521 119.950 0.072 0.000 2.410 12 F HA 0.541 5.067 4.527 -0.002 0.000 0.334 12 F C 1.186 177.018 175.800 0.052 0.000 1.134 12 F CA 0.730 58.777 58.000 0.079 0.000 1.227 12 F CB 1.318 40.395 39.000 0.129 0.000 1.194 12 F HN 0.789 nan 8.300 nan 0.000 0.571 13 G N 0.325 109.294 108.800 0.281 0.000 2.433 13 G HA2 0.550 4.509 3.960 -0.002 0.000 0.306 13 G HA3 0.550 4.509 3.960 -0.002 0.000 0.306 13 G C -0.558 174.403 174.900 0.102 0.000 1.627 13 G CA 0.112 45.297 45.100 0.142 0.000 0.893 13 G HN 1.219 nan 8.290 nan 0.000 0.648 14 G N 0.769 109.606 108.800 0.063 0.000 2.598 14 G HA2 0.070 4.029 3.960 -0.002 0.000 0.244 14 G HA3 0.070 4.029 3.960 -0.002 0.000 0.244 14 G C -0.215 174.706 174.900 0.034 0.000 1.302 14 G CA 0.098 45.221 45.100 0.039 0.000 0.903 14 G HN 0.953 nan 8.290 nan 0.000 0.575 15 E N 0.983 121.197 120.200 0.024 0.000 2.301 15 E HA 0.513 4.862 4.350 -0.002 0.000 0.275 15 E C 1.154 177.775 176.600 0.034 0.000 1.030 15 E CA 0.373 56.781 56.400 0.013 0.000 0.852 15 E CB 0.779 30.482 29.700 0.005 0.000 1.060 15 E HN 1.020 nan 8.360 nan 0.000 0.401 16 G N 3.001 111.819 108.800 0.029 0.000 2.716 16 G HA2 0.229 4.188 3.960 -0.002 0.000 0.251 16 G HA3 0.229 4.188 3.960 -0.002 0.000 0.251 16 G C -1.996 172.927 174.900 0.038 0.000 1.224 16 G CA -0.515 44.620 45.100 0.059 0.000 0.891 16 G HN 0.332 nan 8.290 nan 0.000 0.561 17 P HA 0.475 nan 4.420 nan 0.000 0.321 17 P C -0.201 177.136 177.300 0.062 0.000 1.304 17 P CA -0.583 62.552 63.100 0.059 0.000 0.759 17 P CB 0.973 32.691 31.700 0.030 0.000 1.385 18 I N -2.791 117.808 120.570 0.048 0.000 2.693 18 I HA 0.541 4.711 4.170 -0.002 0.000 0.303 18 I C -0.508 175.584 176.117 -0.041 0.000 1.025 18 I CA -1.392 59.918 61.300 0.015 0.000 1.086 18 I CB 1.771 39.798 38.000 0.044 0.000 1.268 18 I HN -0.023 nan 8.210 nan 0.000 0.440 19 I N 5.946 126.475 120.570 -0.068 0.000 2.321 19 I HA 0.471 4.640 4.170 -0.002 0.000 0.291 19 I C -0.421 175.634 176.117 -0.103 0.000 0.998 19 I CA -0.482 60.770 61.300 -0.080 0.000 1.227 19 I CB 1.150 39.099 38.000 -0.086 0.000 1.368 19 I HN 0.459 nan 8.210 nan 0.000 0.466 20 I N 4.301 124.821 120.570 -0.084 0.000 2.478 20 I HA 0.319 4.489 4.170 -0.002 0.000 0.287 20 I C 0.911 177.012 176.117 -0.027 0.000 1.042 20 I CA -0.359 60.892 61.300 -0.082 0.000 1.067 20 I CB 1.405 39.349 38.000 -0.093 0.000 1.233 20 I HN 0.857 nan 8.210 nan 0.000 0.431 21 G N 4.552 113.339 108.800 -0.022 0.000 2.283 21 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.280 21 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.280 21 G C 1.082 176.064 174.900 0.138 0.000 1.029 21 G CA 0.846 45.968 45.100 0.038 0.000 0.840 21 G HN 1.675 nan 8.290 nan 0.000 0.505 22 G N -3.015 105.817 108.800 0.053 0.000 2.304 22 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.252 22 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.252 22 G C 0.604 175.598 174.900 0.156 0.000 1.014 22 G CA 0.592 45.690 45.100 -0.003 0.000 0.619 22 G HN 1.694 nan 8.290 nan 0.000 0.525 23 V N 2.134 122.205 119.914 0.261 0.000 2.488 23 V HA 0.427 4.546 4.120 -0.002 0.000 0.277 23 V C 1.095 177.215 176.094 0.043 0.000 1.046 23 V CA -0.268 62.167 62.300 0.225 0.000 0.986 23 V CB 1.463 33.363 31.823 0.128 0.000 0.989 23 V HN 0.500 nan 8.190 nan 0.000 0.475 24 R N 5.389 125.919 120.500 0.050 0.000 2.248 24 R HA 0.469 4.808 4.340 -0.002 0.000 0.328 24 R C -1.038 175.222 176.300 -0.067 0.000 1.067 24 R CA -0.223 55.872 56.100 -0.008 0.000 0.924 24 R CB 0.188 30.501 30.300 0.021 0.000 1.013 24 R HN 0.694 nan 8.270 nan 0.000 0.454 25 I N 7.705 128.196 120.570 -0.130 0.000 2.406 25 I HA 0.347 4.516 4.170 -0.002 0.000 0.290 25 I C -1.976 174.114 176.117 -0.044 0.000 0.999 25 I CA -2.744 58.418 61.300 -0.230 0.000 1.124 25 I CB 2.258 39.994 38.000 -0.440 0.000 1.289 25 I HN 0.538 nan 8.210 nan 0.000 0.441 26 P HA 0.125 nan 4.420 nan 0.000 0.271 26 P C -1.480 175.919 177.300 0.166 0.000 1.216 26 P CA 0.148 63.295 63.100 0.079 0.000 0.771 26 P CB 0.742 32.486 31.700 0.073 0.000 0.864 27 Y N 0.773 121.056 120.300 -0.027 0.000 2.604 27 Y HA 0.094 4.643 4.550 -0.002 0.000 0.331 27 Y C 1.210 177.067 175.900 -0.072 0.000 1.158 27 Y CA -0.717 57.350 58.100 -0.054 0.000 1.056 27 Y CB 1.410 39.836 38.460 -0.057 0.000 1.330 27 Y HN 0.411 nan 8.280 nan 0.000 0.457 28 E N 1.483 121.263 120.200 -0.700 0.000 2.058 28 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 28 E C -0.238 176.172 176.600 -0.317 0.000 0.997 28 E CA 1.168 57.277 56.400 -0.486 0.000 0.801 28 E CB 0.013 29.383 29.700 -0.550 0.000 0.746 28 E HN 0.170 nan 8.360 nan 0.000 0.450 29 K N 0.996 121.178 120.400 -0.365 0.000 2.095 29 K HA 0.441 4.760 4.320 -0.002 0.000 0.252 29 K C 0.291 177.014 176.600 0.205 0.000 0.977 29 K CA -0.187 56.071 56.287 -0.047 0.000 0.900 29 K CB 1.718 34.161 32.500 -0.095 0.000 1.060 29 K HN 0.154 nan 8.250 nan 0.000 0.449 30 G N 0.470 109.396 108.800 0.209 0.000 2.642 30 G HA2 0.595 4.554 3.960 -0.002 0.000 0.291 30 G HA3 0.595 4.554 3.960 -0.002 0.000 0.291 30 G C -0.899 174.177 174.900 0.294 0.000 1.345 30 G CA -0.760 44.473 45.100 0.222 0.000 1.043 30 G HN 0.347 nan 8.290 nan 0.000 0.528 31 L N 0.379 121.683 121.223 0.135 0.000 2.313 31 L HA 0.374 4.713 4.340 -0.002 0.000 0.283 31 L C -0.140 176.707 176.870 -0.038 0.000 1.013 31 L CA -0.585 54.273 54.840 0.029 0.000 0.816 31 L CB 1.771 43.775 42.059 -0.092 0.000 1.236 31 L HN 0.239 nan 8.230 nan 0.000 0.419 32 L N 4.066 125.273 121.223 -0.026 0.000 2.477 32 L HA 0.462 4.801 4.340 -0.002 0.000 0.272 32 L C 0.323 177.118 176.870 -0.125 0.000 1.157 32 L CA 0.182 54.987 54.840 -0.057 0.000 0.889 32 L CB 0.436 42.477 42.059 -0.031 0.000 1.158 32 L HN 0.760 nan 8.230 nan 0.000 0.473 33 A N 2.038 124.751 122.820 -0.177 0.000 2.612 33 A HA 0.473 4.792 4.320 -0.002 0.000 0.293 33 A C -0.147 177.318 177.584 -0.198 0.000 1.075 33 A CA -0.651 51.246 52.037 -0.233 0.000 0.680 33 A CB 1.016 19.828 19.000 -0.313 0.000 1.279 33 A HN 0.691 nan 8.150 nan 0.000 0.411 34 H N 0.460 119.537 119.070 0.011 0.000 2.465 34 H HA 0.060 4.615 4.556 -0.001 0.000 0.289 34 H C 1.868 177.200 175.328 0.007 0.000 1.022 34 H CA 1.698 57.757 56.048 0.020 0.000 1.340 34 H CB 0.254 30.041 29.762 0.042 0.000 1.437 34 H HN 0.764 nan 8.280 nan 0.000 0.539 35 S N 0.917 116.682 115.700 0.109 0.000 2.666 35 S HA -0.002 4.468 4.470 -0.002 0.000 0.230 35 S C 1.160 175.747 174.600 -0.023 0.000 1.146 35 S CA 0.080 58.312 58.200 0.053 0.000 1.162 35 S CB 0.314 63.572 63.200 0.098 0.000 1.085 35 S HN 0.273 nan 8.310 nan 0.000 0.514 36 D N -0.949 119.420 120.400 -0.053 0.000 2.339 36 D HA 0.239 4.878 4.640 -0.002 0.000 0.217 36 D C 1.279 177.443 176.300 -0.226 0.000 1.050 36 D CA 0.553 54.486 54.000 -0.112 0.000 0.856 36 D CB -0.668 40.077 40.800 -0.091 0.000 0.922 36 D HN 1.129 nan 8.370 nan 0.000 0.518 37 G N 0.929 109.507 108.800 -0.370 0.000 2.153 37 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.252 37 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.252 37 G C -0.096 174.415 174.900 -0.650 0.000 0.994 37 G CA 0.148 44.813 45.100 -0.724 0.000 0.698 37 G HN 0.488 nan 8.290 nan 0.000 0.521 38 D N 1.077 121.121 120.400 -0.595 0.000 2.441 38 D HA 0.284 4.923 4.640 -0.002 0.000 0.243 38 D C 2.135 178.100 176.300 -0.557 0.000 1.257 38 D CA 0.451 54.182 54.000 -0.448 0.000 1.027 38 D CB 0.367 40.996 40.800 -0.285 0.000 1.084 38 D HN 0.487 nan 8.370 nan 0.000 0.514 39 V N 2.782 122.502 119.914 -0.322 0.000 2.392 39 V HA -0.264 3.855 4.120 -0.002 0.000 0.249 39 V C 2.343 178.359 176.094 -0.131 0.000 1.059 39 V CA 1.731 63.931 62.300 -0.168 0.000 1.051 39 V CB -1.226 30.528 31.823 -0.115 0.000 0.658 39 V HN 0.441 nan 8.190 nan 0.000 0.455 40 A N 0.864 123.610 122.820 -0.124 0.000 1.883 40 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 40 A C 2.292 179.850 177.584 -0.044 0.000 1.186 40 A CA 2.286 54.278 52.037 -0.076 0.000 0.624 40 A CB -0.670 18.293 19.000 -0.061 0.000 0.822 40 A HN 0.563 nan 8.150 nan 0.000 0.444 41 L N -1.734 119.465 121.223 -0.041 0.000 2.109 41 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 41 L C 2.539 179.476 176.870 0.112 0.000 1.086 41 L CA 1.187 56.036 54.840 0.015 0.000 0.760 41 L CB -0.801 41.261 42.059 0.005 0.000 0.910 41 L HN 0.552 nan 8.230 nan 0.000 0.437 42 H N -0.297 118.754 119.070 -0.031 0.000 2.290 42 H HA -0.167 4.388 4.556 -0.001 0.000 0.298 42 H C 2.346 177.657 175.328 -0.027 0.000 1.087 42 H CA 0.927 56.969 56.048 -0.009 0.000 1.291 42 H CB 0.131 29.909 29.762 0.026 0.000 1.369 42 H HN 0.390 nan 8.280 nan 0.000 0.492 43 A N 1.089 123.954 122.820 0.074 0.000 1.933 43 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 43 A C 2.336 179.902 177.584 -0.030 0.000 1.175 43 A CA 1.290 53.314 52.037 -0.021 0.000 0.628 43 A CB -0.584 18.365 19.000 -0.085 0.000 0.814 43 A HN 0.304 nan 8.150 nan 0.000 0.444 44 L N -0.245 120.969 121.223 -0.014 0.000 2.027 44 L HA -0.093 4.247 4.340 -0.002 0.000 0.206 44 L C 2.438 179.304 176.870 -0.007 0.000 1.074 44 L CA 2.827 57.652 54.840 -0.025 0.000 0.745 44 L CB -1.103 40.937 42.059 -0.032 0.000 0.898 44 L HN 0.361 nan 8.230 nan 0.000 0.433 45 T N -0.504 114.064 114.554 0.023 0.000 2.684 45 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 45 T C 1.519 176.244 174.700 0.043 0.000 1.036 45 T CA 1.598 63.727 62.100 0.048 0.000 1.148 45 T CB -0.417 68.494 68.868 0.072 0.000 0.863 45 T HN 0.358 nan 8.240 nan 0.000 0.436 46 D N 1.174 121.591 120.400 0.029 0.000 2.117 46 D HA -0.009 4.630 4.640 -0.002 0.000 0.197 46 D C 2.342 178.647 176.300 0.008 0.000 0.987 46 D CA 1.233 55.245 54.000 0.020 0.000 0.829 46 D CB -0.519 40.293 40.800 0.020 0.000 0.961 46 D HN 0.394 nan 8.370 nan 0.000 0.460 47 A N 0.328 123.138 122.820 -0.017 0.000 1.902 47 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 47 A C 2.375 179.960 177.584 0.002 0.000 1.181 47 A CA 1.021 53.046 52.037 -0.019 0.000 0.623 47 A CB -0.762 18.209 19.000 -0.049 0.000 0.818 47 A HN 0.224 nan 8.150 nan 0.000 0.443 48 L N -0.819 120.411 121.223 0.011 0.000 2.027 48 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 48 L C 2.624 179.513 176.870 0.033 0.000 1.074 48 L CA 1.095 55.960 54.840 0.041 0.000 0.745 48 L CB -0.524 41.585 42.059 0.083 0.000 0.898 48 L HN 0.368 nan 8.230 nan 0.000 0.433 49 L N -0.532 120.711 121.223 0.034 0.000 2.012 49 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 49 L C 2.669 179.529 176.870 -0.017 0.000 1.073 49 L CA 1.497 56.343 54.840 0.009 0.000 0.748 49 L CB -1.198 40.865 42.059 0.007 0.000 0.891 49 L HN 0.349 nan 8.230 nan 0.000 0.431 50 G N -0.537 108.261 108.800 -0.003 0.000 2.442 50 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 50 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 50 G C 1.745 176.630 174.900 -0.025 0.000 1.141 50 G CA 0.846 45.947 45.100 0.000 0.000 0.763 50 G HN 0.487 nan 8.290 nan 0.000 0.554 51 A N 0.923 123.715 122.820 -0.047 0.000 1.933 51 A HA 0.359 4.678 4.320 -0.002 0.000 0.218 51 A C 2.540 179.987 177.584 -0.228 0.000 1.175 51 A CA 1.960 53.936 52.037 -0.102 0.000 0.628 51 A CB -0.479 18.465 19.000 -0.094 0.000 0.814 51 A HN 0.846 nan 8.150 nan 0.000 0.444 52 A N -1.293 121.372 122.820 -0.257 0.000 2.302 52 A HA 0.524 4.843 4.320 -0.002 0.000 0.219 52 A C 1.235 178.764 177.584 -0.091 0.000 1.243 52 A CA 0.885 52.714 52.037 -0.346 0.000 0.856 52 A CB -1.242 17.601 19.000 -0.262 0.000 0.893 52 A HN 1.963 nan 8.150 nan 0.000 0.491 53 A N -0.908 121.877 122.820 -0.059 0.000 2.312 53 A HA -0.153 4.167 4.320 -0.002 0.000 0.286 53 A C 0.545 178.126 177.584 -0.005 0.000 1.425 53 A CA 1.283 53.312 52.037 -0.012 0.000 0.748 53 A CB -2.041 16.965 19.000 0.011 0.000 1.126 53 A HN 0.767 nan 8.150 nan 0.000 0.368 54 L N -0.819 120.393 121.223 -0.018 0.000 3.069 54 L HA 0.497 4.836 4.340 -0.002 0.000 0.271 54 L C 1.574 178.420 176.870 -0.041 0.000 1.201 54 L CA 0.359 55.182 54.840 -0.027 0.000 1.015 54 L CB 0.006 42.045 42.059 -0.032 0.000 1.371 54 L HN 1.494 nan 8.230 nan 0.000 0.574 55 G N 1.651 110.435 108.800 -0.026 0.000 2.669 55 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.250 55 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.250 55 G C -0.750 174.140 174.900 -0.018 0.000 1.247 55 G CA 0.167 45.253 45.100 -0.024 0.000 0.958 55 G HN 0.457 nan 8.290 nan 0.000 0.559 56 D N -0.893 119.488 120.400 -0.032 0.000 2.744 56 D HA 0.595 5.234 4.640 -0.002 0.000 0.304 56 D C 1.681 177.956 176.300 -0.041 0.000 1.179 56 D CA -0.080 53.910 54.000 -0.016 0.000 1.024 56 D CB 0.094 40.899 40.800 0.008 0.000 1.453 56 D HN 1.175 nan 8.370 nan 0.000 0.529 57 I N -2.193 118.383 120.570 0.010 0.000 2.226 57 I HA 0.056 4.225 4.170 -0.002 0.000 0.245 57 I C 2.038 178.197 176.117 0.070 0.000 1.100 57 I CA 1.584 62.940 61.300 0.093 0.000 1.374 57 I CB -0.873 37.194 38.000 0.111 0.000 1.057 57 I HN 0.456 nan 8.210 nan 0.000 0.413 58 G N 1.060 109.879 108.800 0.031 0.000 2.470 58 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 58 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 58 G C 1.759 176.650 174.900 -0.015 0.000 1.121 58 G CA 0.566 45.683 45.100 0.029 0.000 0.766 58 G HN 0.319 nan 8.290 nan 0.000 0.553 59 K N -0.269 120.093 120.400 -0.063 0.000 2.044 59 K HA 0.122 4.441 4.320 -0.002 0.000 0.204 59 K C 2.473 178.963 176.600 -0.184 0.000 1.049 59 K CA 0.444 56.675 56.287 -0.093 0.000 0.945 59 K CB -0.274 32.178 32.500 -0.081 0.000 0.724 59 K HN 0.255 nan 8.250 nan 0.000 0.440 60 L N 0.191 121.198 121.223 -0.362 0.000 2.056 60 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 60 L C 0.360 176.769 176.870 -0.769 0.000 1.078 60 L CA 1.396 55.805 54.840 -0.717 0.000 0.749 60 L CB -0.101 41.206 42.059 -1.253 0.000 0.901 60 L HN 0.027 nan 8.230 nan 0.000 0.433 61 F N -0.918 119.025 119.950 -0.011 0.000 2.564 61 F HA 0.418 4.945 4.527 -0.001 0.000 0.368 61 F C -2.181 173.621 175.800 0.004 0.000 1.127 61 F CA -2.982 55.024 58.000 0.010 0.000 1.170 61 F CB -0.346 38.648 39.000 -0.011 0.000 1.397 61 F HN -0.231 nan 8.300 nan 0.000 0.493 62 P HA 0.001 nan 4.420 nan 0.000 0.265 62 P C 0.325 177.669 177.300 0.073 0.000 1.187 62 P CA 0.277 63.417 63.100 0.067 0.000 0.766 62 P CB 0.854 32.579 31.700 0.041 0.000 0.820 63 D N -0.019 120.406 120.400 0.042 0.000 2.389 63 D HA -0.127 4.512 4.640 -0.002 0.000 0.221 63 D C 1.491 177.770 176.300 -0.035 0.000 0.974 63 D CA 1.702 55.709 54.000 0.012 0.000 0.923 63 D CB -0.098 40.703 40.800 0.003 0.000 0.892 63 D HN 0.515 nan 8.370 nan 0.000 0.518 64 T N -3.944 110.605 114.554 -0.009 0.000 3.174 64 T HA 0.033 4.382 4.350 -0.002 0.000 0.252 64 T C 0.630 175.334 174.700 0.007 0.000 0.984 64 T CA -0.383 61.704 62.100 -0.021 0.000 1.113 64 T CB -0.383 68.472 68.868 -0.020 0.000 1.088 64 T HN -0.165 nan 8.240 nan 0.000 0.442 65 D N 4.171 124.589 120.400 0.030 0.000 2.908 65 D HA -0.021 4.618 4.640 -0.002 0.000 0.215 65 D C -1.031 175.295 176.300 0.043 0.000 1.095 65 D CA -0.258 53.768 54.000 0.044 0.000 0.812 65 D CB 0.927 41.772 40.800 0.074 0.000 1.180 65 D HN 0.146 nan 8.370 nan 0.000 0.512 66 P HA -0.216 nan 4.420 nan 0.000 0.215 66 P C 1.062 178.366 177.300 0.007 0.000 1.157 66 P CA 1.680 64.785 63.100 0.009 0.000 0.863 66 P CB -0.160 31.537 31.700 -0.004 0.000 0.787 67 A N 0.178 123.014 122.820 0.026 0.000 1.873 67 A HA -0.204 4.116 4.320 -0.002 0.000 0.219 67 A C 1.116 178.659 177.584 -0.068 0.000 1.269 67 A CA 1.633 53.674 52.037 0.006 0.000 0.671 67 A CB -1.693 17.363 19.000 0.094 0.000 0.842 67 A HN 0.253 nan 8.150 nan 0.000 0.460 68 F N -0.475 119.524 119.950 0.082 0.000 2.359 68 F HA 0.455 4.981 4.527 -0.002 0.000 0.370 68 F C 0.069 175.874 175.800 0.008 0.000 1.077 68 F CA -0.473 57.551 58.000 0.040 0.000 1.136 68 F CB 1.163 40.198 39.000 0.058 0.000 1.387 68 F HN 0.167 nan 8.300 nan 0.000 0.468 69 K N 1.836 122.309 120.400 0.121 0.000 2.270 69 K HA 0.572 4.891 4.320 -0.002 0.000 0.255 69 K C 0.815 177.446 176.600 0.050 0.000 0.936 69 K CA -0.305 56.025 56.287 0.071 0.000 0.809 69 K CB 1.714 34.232 32.500 0.029 0.000 1.131 69 K HN 0.629 nan 8.250 nan 0.000 0.427 70 G N 2.109 110.935 108.800 0.043 0.000 2.402 70 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.300 70 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.300 70 G C 0.152 175.069 174.900 0.028 0.000 0.987 70 G CA 0.727 45.849 45.100 0.037 0.000 0.881 70 G HN 0.801 nan 8.290 nan 0.000 0.512 71 A N -0.374 122.463 122.820 0.028 0.000 2.246 71 A HA 0.650 4.969 4.320 -0.002 0.000 0.291 71 A C 0.623 178.198 177.584 -0.015 0.000 1.103 71 A CA 0.139 52.188 52.037 0.020 0.000 0.844 71 A CB 0.501 19.547 19.000 0.077 0.000 1.136 71 A HN 0.713 nan 8.150 nan 0.000 0.500 72 D N -0.292 120.091 120.400 -0.030 0.000 2.304 72 D HA 0.142 4.781 4.640 -0.002 0.000 0.247 72 D C 0.450 176.705 176.300 -0.076 0.000 1.089 72 D CA 0.053 54.022 54.000 -0.052 0.000 0.910 72 D CB 1.279 42.038 40.800 -0.069 0.000 1.199 72 D HN 0.194 nan 8.370 nan 0.000 0.426 73 S N 1.417 117.086 115.700 -0.051 0.000 2.469 73 S HA -0.120 4.349 4.470 -0.002 0.000 0.238 73 S C 1.749 176.299 174.600 -0.083 0.000 0.998 73 S CA 0.545 58.730 58.200 -0.026 0.000 0.957 73 S CB -0.117 63.135 63.200 0.086 0.000 0.764 73 S HN 0.492 nan 8.310 nan 0.000 0.514 74 R N 0.950 121.384 120.500 -0.109 0.000 2.092 74 R HA -0.024 4.315 4.340 -0.002 0.000 0.231 74 R C 2.263 178.492 176.300 -0.117 0.000 1.119 74 R CA 1.084 57.111 56.100 -0.121 0.000 0.970 74 R CB -0.149 30.047 30.300 -0.173 0.000 0.864 74 R HN 0.486 nan 8.270 nan 0.000 0.440 75 E N 0.266 120.389 120.200 -0.129 0.000 2.051 75 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 75 E C 1.888 178.284 176.600 -0.340 0.000 0.991 75 E CA 0.854 57.166 56.400 -0.147 0.000 0.799 75 E CB 0.095 29.765 29.700 -0.049 0.000 0.748 75 E HN 0.077 nan 8.360 nan 0.000 0.449 76 L N 0.592 121.540 121.223 -0.458 0.000 2.042 76 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 76 L C 2.493 179.188 176.870 -0.290 0.000 1.076 76 L CA 1.285 55.701 54.840 -0.706 0.000 0.749 76 L CB -1.303 40.310 42.059 -0.744 0.000 0.893 76 L HN 0.265 nan 8.230 nan 0.000 0.432 77 L N -0.034 121.104 121.223 -0.142 0.000 2.017 77 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 77 L C 2.803 179.696 176.870 0.038 0.000 1.073 77 L CA 1.677 56.503 54.840 -0.023 0.000 0.745 77 L CB -0.511 41.527 42.059 -0.034 0.000 0.894 77 L HN 0.126 nan 8.230 nan 0.000 0.432 78 R N -0.702 119.800 120.500 0.003 0.000 2.096 78 R HA -0.200 4.140 4.340 -0.002 0.000 0.235 78 R C 2.216 178.581 176.300 0.108 0.000 1.127 78 R CA 1.406 57.557 56.100 0.085 0.000 0.968 78 R CB -0.319 30.008 30.300 0.045 0.000 0.861 78 R HN 0.448 nan 8.270 nan 0.000 0.440 79 E N 1.033 121.223 120.200 -0.018 0.000 2.047 79 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 79 E C 1.789 178.460 176.600 0.118 0.000 0.987 79 E CA 1.715 58.106 56.400 -0.014 0.000 0.799 79 E CB -0.223 29.277 29.700 -0.334 0.000 0.752 79 E HN 0.272 nan 8.360 nan 0.000 0.449 80 A N 0.926 123.864 122.820 0.196 0.000 1.940 80 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 80 A C 2.281 179.995 177.584 0.216 0.000 1.176 80 A CA 1.455 53.616 52.037 0.207 0.000 0.631 80 A CB -1.419 17.722 19.000 0.234 0.000 0.814 80 A HN 0.706 nan 8.150 nan 0.000 0.446 81 W N 0.356 121.672 121.300 0.026 0.000 2.402 81 W HA -0.115 4.544 4.660 -0.001 0.000 0.286 81 W C 2.352 178.892 176.519 0.035 0.000 1.221 81 W CA 1.210 58.570 57.345 0.024 0.000 1.257 81 W CB -0.163 29.305 29.460 0.014 0.000 1.120 81 W HN 0.327 nan 8.180 nan 0.000 0.551 82 R N 0.422 120.934 120.500 0.019 0.000 2.080 82 R HA -0.191 4.148 4.340 -0.002 0.000 0.236 82 R C 2.379 178.608 176.300 -0.117 0.000 1.137 82 R CA 1.524 57.575 56.100 -0.082 0.000 0.943 82 R CB -0.338 29.976 30.300 0.024 0.000 0.846 82 R HN 0.085 nan 8.270 nan 0.000 0.431 83 R N 0.316 120.791 120.500 -0.041 0.000 2.081 83 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 83 R C 2.336 178.598 176.300 -0.062 0.000 1.131 83 R CA 1.269 57.346 56.100 -0.037 0.000 0.960 83 R CB -0.708 29.586 30.300 -0.010 0.000 0.856 83 R HN 0.343 nan 8.270 nan 0.000 0.436 84 I N 1.153 121.673 120.570 -0.082 0.000 2.361 84 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 84 I C 2.480 178.492 176.117 -0.174 0.000 1.133 84 I CA 1.285 62.545 61.300 -0.066 0.000 1.413 84 I CB -0.196 37.802 38.000 -0.002 0.000 1.073 84 I HN 0.211 nan 8.210 nan 0.000 0.424 85 Q N 0.280 119.810 119.800 -0.449 0.000 2.137 85 Q HA -0.072 4.268 4.340 -0.002 0.000 0.198 85 Q C 2.509 178.375 176.000 -0.223 0.000 0.960 85 Q CA 1.246 56.786 55.803 -0.439 0.000 0.847 85 Q CB -0.158 28.213 28.738 -0.612 0.000 0.915 85 Q HN 0.555 nan 8.270 nan 0.000 0.448 86 A N 1.651 124.373 122.820 -0.165 0.000 1.940 86 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 86 A C 1.775 179.304 177.584 -0.092 0.000 1.176 86 A CA 1.321 53.296 52.037 -0.103 0.000 0.631 86 A CB -0.243 18.716 19.000 -0.068 0.000 0.814 86 A HN 0.119 nan 8.150 nan 0.000 0.446 87 K N -1.212 119.146 120.400 -0.069 0.000 2.525 87 K HA 0.134 4.453 4.320 -0.002 0.000 0.192 87 K C 0.874 177.312 176.600 -0.271 0.000 1.029 87 K CA 0.618 56.854 56.287 -0.085 0.000 1.029 87 K CB -0.204 32.335 32.500 0.065 0.000 0.814 87 K HN 0.770 nan 8.250 nan 0.000 0.503 88 G N 1.312 109.963 108.800 -0.249 0.000 2.142 88 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.225 88 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.225 88 G C -0.593 174.077 174.900 -0.382 0.000 1.015 88 G CA -0.337 44.581 45.100 -0.303 0.000 0.716 88 G HN 0.214 nan 8.290 nan 0.000 0.508 89 Y N 0.843 121.067 120.300 -0.127 0.000 2.387 89 Y HA 0.662 5.211 4.550 -0.002 0.000 0.336 89 Y C 1.107 176.942 175.900 -0.108 0.000 1.067 89 Y CA -0.002 58.047 58.100 -0.085 0.000 1.114 89 Y CB 1.872 40.300 38.460 -0.053 0.000 1.208 89 Y HN 0.327 nan 8.280 nan 0.000 0.458 90 T N 0.022 114.702 114.554 0.210 0.000 2.950 90 T HA 0.557 4.906 4.350 -0.002 0.000 0.288 90 T C -0.921 174.033 174.700 0.423 0.000 1.035 90 T CA -0.988 61.275 62.100 0.270 0.000 1.028 90 T CB 1.495 70.470 68.868 0.179 0.000 1.109 90 T HN 0.444 nan 8.240 nan 0.000 0.514 91 L N 2.111 123.640 121.223 0.510 0.000 2.360 91 L HA 0.547 4.887 4.340 -0.002 0.000 0.276 91 L C 1.193 178.156 176.870 0.156 0.000 1.121 91 L CA 0.521 55.538 54.840 0.295 0.000 0.845 91 L CB 0.345 42.424 42.059 0.033 0.000 1.143 91 L HN 0.975 nan 8.230 nan 0.000 0.452 92 G N 4.448 113.320 108.800 0.119 0.000 2.551 92 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.214 92 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.214 92 G C 0.160 175.090 174.900 0.050 0.000 1.250 92 G CA 0.695 45.845 45.100 0.083 0.000 0.825 92 G HN 0.804 nan 8.290 nan 0.000 0.549 93 N N -1.706 117.008 118.700 0.025 0.000 3.322 93 N HA 0.326 5.065 4.740 -0.002 0.000 0.233 93 N C -1.426 174.072 175.510 -0.020 0.000 1.399 93 N CA -0.068 52.981 53.050 -0.002 0.000 0.894 93 N CB 1.825 40.319 38.487 0.012 0.000 1.440 93 N HN 0.738 nan 8.380 nan 0.000 0.503 94 V N -2.146 117.745 119.914 -0.037 0.000 2.823 94 V HA 0.764 4.883 4.120 -0.002 0.000 0.312 94 V C -1.259 174.820 176.094 -0.024 0.000 1.072 94 V CA -0.570 61.706 62.300 -0.040 0.000 0.937 94 V CB 1.703 33.481 31.823 -0.074 0.000 1.013 94 V HN 0.837 nan 8.190 nan 0.000 0.430 95 D N 1.973 122.364 120.400 -0.014 0.000 2.787 95 D HA 0.700 5.339 4.640 -0.002 0.000 0.246 95 D C -1.178 175.117 176.300 -0.007 0.000 1.150 95 D CA -0.169 53.828 54.000 -0.006 0.000 0.864 95 D CB 2.227 43.031 40.800 0.007 0.000 1.481 95 D HN 0.622 nan 8.370 nan 0.000 0.509 96 V N 2.538 122.447 119.914 -0.009 0.000 2.680 96 V HA 0.619 4.738 4.120 -0.002 0.000 0.309 96 V C -0.108 175.984 176.094 -0.003 0.000 1.052 96 V CA -0.645 61.647 62.300 -0.013 0.000 0.908 96 V CB 2.204 34.014 31.823 -0.022 0.000 1.001 96 V HN 0.664 nan 8.190 nan 0.000 0.431 97 T N 5.286 119.841 114.554 0.002 0.000 2.934 97 T HA 0.561 4.910 4.350 -0.002 0.000 0.328 97 T C -0.294 174.406 174.700 -0.001 0.000 1.068 97 T CA -0.127 61.979 62.100 0.009 0.000 1.018 97 T CB 0.495 69.382 68.868 0.032 0.000 1.009 97 T HN 0.378 nan 8.240 nan 0.000 0.471 98 I N 3.657 124.219 120.570 -0.013 0.000 2.441 98 I HA 0.350 4.519 4.170 -0.002 0.000 0.287 98 I C -0.022 176.080 176.117 -0.025 0.000 1.049 98 I CA -0.401 60.881 61.300 -0.030 0.000 1.381 98 I CB 0.768 38.747 38.000 -0.034 0.000 1.409 98 I HN 0.495 nan 8.210 nan 0.000 0.523 99 I N 6.679 127.226 120.570 -0.038 0.000 2.390 99 I HA 0.626 4.795 4.170 -0.002 0.000 0.283 99 I C -0.122 175.954 176.117 -0.067 0.000 1.016 99 I CA -0.092 61.182 61.300 -0.042 0.000 1.151 99 I CB 1.125 39.108 38.000 -0.029 0.000 1.293 99 I HN 0.653 nan 8.210 nan 0.000 0.458 100 A N 4.349 127.139 122.820 -0.049 0.000 2.540 100 A HA 0.470 4.789 4.320 -0.002 0.000 0.297 100 A C 0.019 177.597 177.584 -0.011 0.000 1.056 100 A CA -0.486 51.531 52.037 -0.033 0.000 0.700 100 A CB 1.948 20.928 19.000 -0.033 0.000 1.280 100 A HN 0.527 nan 8.150 nan 0.000 0.398 101 Q N 0.830 120.640 119.800 0.017 0.000 2.079 101 Q HA 0.361 4.700 4.340 -0.002 0.000 0.200 101 Q C 0.515 176.538 176.000 0.038 0.000 0.974 101 Q CA 2.316 58.137 55.803 0.030 0.000 0.840 101 Q CB 0.077 28.847 28.738 0.054 0.000 0.898 101 Q HN 1.706 nan 8.270 nan 0.000 0.430 102 A N -0.668 122.171 122.820 0.032 0.000 2.597 102 A HA 0.599 4.918 4.320 -0.002 0.000 0.292 102 A C -2.789 174.644 177.584 -0.252 0.000 1.057 102 A CA -1.167 50.876 52.037 0.009 0.000 0.674 102 A CB 0.781 19.870 19.000 0.147 0.000 1.278 102 A HN 0.080 nan 8.150 nan 0.000 0.416 103 P HA 0.354 nan 4.420 nan 0.000 0.277 103 P C -0.715 176.596 177.300 0.018 0.000 1.271 103 P CA -0.375 62.704 63.100 -0.035 0.000 0.795 103 P CB 0.542 32.245 31.700 0.005 0.000 1.101 104 K N 0.309 120.757 120.400 0.080 0.000 2.383 104 K HA 0.126 4.445 4.320 -0.002 0.000 0.286 104 K C 1.157 177.838 176.600 0.134 0.000 1.051 104 K CA 0.247 56.581 56.287 0.078 0.000 0.974 104 K CB -0.017 32.523 32.500 0.066 0.000 0.968 104 K HN 0.229 nan 8.250 nan 0.000 0.475 105 M N 4.013 123.670 119.600 0.096 0.000 2.486 105 M HA 0.123 4.602 4.480 -0.002 0.000 0.264 105 M C 1.223 177.593 176.300 0.116 0.000 1.125 105 M CA 0.601 55.981 55.300 0.133 0.000 1.144 105 M CB -0.080 32.551 32.600 0.051 0.000 1.353 105 M HN 0.785 nan 8.290 nan 0.000 0.466 106 L N 1.404 122.652 121.223 0.042 0.000 2.043 106 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 106 L C -0.801 176.038 176.870 -0.051 0.000 1.075 106 L CA 1.775 56.614 54.840 -0.002 0.000 0.752 106 L CB -1.363 40.689 42.059 -0.011 0.000 0.891 106 L HN 0.181 nan 8.230 nan 0.000 0.432 107 P HA -0.178 nan 4.420 nan 0.000 0.220 107 P C 0.802 177.912 177.300 -0.317 0.000 1.148 107 P CA 1.634 64.579 63.100 -0.259 0.000 0.803 107 P CB -0.320 31.145 31.700 -0.392 0.000 0.782 108 H N -1.370 117.684 119.070 -0.027 0.000 2.563 108 H HA 0.224 4.780 4.556 -0.001 0.000 0.264 108 H C 2.175 177.473 175.328 -0.050 0.000 0.957 108 H CA 0.076 56.103 56.048 -0.035 0.000 1.173 108 H CB 0.001 29.753 29.762 -0.018 0.000 1.420 108 H HN 0.175 nan 8.280 nan 0.000 0.551 109 I N 1.452 122.047 120.570 0.042 0.000 2.226 109 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 109 I C -0.543 175.556 176.117 -0.029 0.000 1.100 109 I CA 0.917 62.222 61.300 0.009 0.000 1.374 109 I CB -1.012 36.989 38.000 0.001 0.000 1.057 109 I HN 0.145 nan 8.210 nan 0.000 0.413 110 P HA -0.225 nan 4.420 nan 0.000 0.216 110 P C 1.502 178.731 177.300 -0.119 0.000 1.153 110 P CA 1.342 64.399 63.100 -0.072 0.000 0.858 110 P CB 0.020 31.677 31.700 -0.073 0.000 0.789 111 Q N -0.925 118.784 119.800 -0.152 0.000 2.172 111 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 111 Q C 2.093 177.849 176.000 -0.407 0.000 0.964 111 Q CA 1.560 57.173 55.803 -0.318 0.000 0.855 111 Q CB -0.936 27.627 28.738 -0.292 0.000 0.918 111 Q HN 0.174 nan 8.270 nan 0.000 0.444 112 M N -0.613 118.895 119.600 -0.153 0.000 2.108 112 M HA -0.188 4.292 4.480 -0.002 0.000 0.261 112 M C 2.045 178.335 176.300 -0.016 0.000 1.066 112 M CA 1.702 56.991 55.300 -0.019 0.000 1.107 112 M CB -0.136 32.479 32.600 0.025 0.000 1.356 112 M HN 0.133 nan 8.290 nan 0.000 0.406 113 R N -0.544 119.922 120.500 -0.057 0.000 2.092 113 R HA -0.063 4.277 4.340 -0.002 0.000 0.231 113 R C 2.127 178.400 176.300 -0.044 0.000 1.119 113 R CA 1.100 57.176 56.100 -0.040 0.000 0.970 113 R CB -0.591 29.686 30.300 -0.040 0.000 0.864 113 R HN 0.225 nan 8.270 nan 0.000 0.440 114 V N 0.944 120.792 119.914 -0.109 0.000 2.255 114 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 114 V C 2.080 178.189 176.094 0.025 0.000 1.051 114 V CA 1.814 64.054 62.300 -0.100 0.000 1.018 114 V CB -0.587 31.104 31.823 -0.221 0.000 0.641 114 V HN 0.116 nan 8.190 nan 0.000 0.445 115 F N -0.057 119.880 119.950 -0.022 0.000 2.069 115 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 115 F C 2.263 178.034 175.800 -0.049 0.000 1.113 115 F CA 1.210 59.193 58.000 -0.030 0.000 1.214 115 F CB -1.079 37.905 39.000 -0.028 0.000 0.978 115 F HN 0.082 nan 8.300 nan 0.000 0.474 116 I N -0.297 120.358 120.570 0.141 0.000 2.226 116 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 116 I C 2.604 178.691 176.117 -0.050 0.000 1.100 116 I CA 1.215 62.522 61.300 0.011 0.000 1.374 116 I CB -0.831 37.157 38.000 -0.020 0.000 1.057 116 I HN 0.068 nan 8.210 nan 0.000 0.413 117 A N 0.453 123.255 122.820 -0.030 0.000 1.908 117 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 117 A C 2.221 179.780 177.584 -0.042 0.000 1.181 117 A CA 1.827 53.832 52.037 -0.054 0.000 0.627 117 A CB -0.607 18.378 19.000 -0.025 0.000 0.818 117 A HN 0.447 nan 8.150 nan 0.000 0.445 118 E N -0.314 119.893 120.200 0.013 0.000 2.031 118 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 118 E C 1.494 178.100 176.600 0.010 0.000 0.994 118 E CA 1.296 57.716 56.400 0.033 0.000 0.800 118 E CB -0.222 29.532 29.700 0.090 0.000 0.752 118 E HN 0.508 nan 8.360 nan 0.000 0.447 119 D N 0.087 120.483 120.400 -0.007 0.000 2.263 119 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 119 D C 1.499 177.742 176.300 -0.095 0.000 0.971 119 D CA 0.892 54.875 54.000 -0.028 0.000 0.867 119 D CB 0.125 40.899 40.800 -0.043 0.000 0.929 119 D HN 0.181 nan 8.370 nan 0.000 0.492 120 L N -1.265 119.813 121.223 -0.241 0.000 2.693 120 L HA 0.298 4.637 4.340 -0.002 0.000 0.235 120 L C 1.016 177.771 176.870 -0.192 0.000 1.127 120 L CA -0.034 54.440 54.840 -0.609 0.000 0.914 120 L CB 0.251 41.750 42.059 -0.933 0.000 1.193 120 L HN -0.041 nan 8.230 nan 0.000 0.502 121 G N 1.799 110.573 108.800 -0.043 0.000 2.350 121 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.298 121 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.298 121 G C 0.068 174.939 174.900 -0.047 0.000 1.037 121 G CA 0.342 45.456 45.100 0.022 0.000 1.074 121 G HN 0.522 nan 8.290 nan 0.000 0.511 122 C N -1.257 117.965 119.300 -0.130 0.000 3.259 122 C HA 0.897 5.356 4.460 -0.002 0.000 0.328 122 C C 0.574 175.420 174.990 -0.240 0.000 1.425 122 C CA -1.717 57.154 59.018 -0.244 0.000 1.465 122 C CB 1.260 28.894 27.740 -0.176 0.000 1.890 122 C HN 0.563 nan 8.230 nan 0.000 0.450 123 H N 0.725 119.797 119.070 0.003 0.000 2.690 123 H HA 0.204 4.759 4.556 -0.001 0.000 0.365 123 H C 1.122 176.440 175.328 -0.016 0.000 1.142 123 H CA -0.014 56.033 56.048 -0.001 0.000 1.417 123 H CB 0.646 30.411 29.762 0.004 0.000 1.446 123 H HN 0.658 nan 8.280 nan 0.000 0.599 124 M N 0.606 120.269 119.600 0.105 0.000 2.213 124 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 124 M C 1.027 177.350 176.300 0.038 0.000 1.062 124 M CA 1.412 56.736 55.300 0.040 0.000 1.105 124 M CB -0.323 32.290 32.600 0.021 0.000 1.385 124 M HN 0.548 nan 8.290 nan 0.000 0.417 125 D N 0.477 120.915 120.400 0.063 0.000 2.392 125 D HA -0.111 4.528 4.640 -0.002 0.000 0.228 125 D C 0.575 176.900 176.300 0.042 0.000 1.003 125 D CA 0.804 54.827 54.000 0.039 0.000 0.917 125 D CB 0.062 40.875 40.800 0.023 0.000 0.890 125 D HN 0.225 nan 8.370 nan 0.000 0.532 126 D N -0.748 119.680 120.400 0.047 0.000 2.398 126 D HA 0.088 4.727 4.640 -0.002 0.000 0.210 126 D C -0.361 175.930 176.300 -0.014 0.000 1.094 126 D CA 0.090 54.103 54.000 0.022 0.000 0.839 126 D CB 1.101 41.918 40.800 0.028 0.000 0.963 126 D HN 0.019 nan 8.370 nan 0.000 0.506 127 V N 1.437 121.341 119.914 -0.016 0.000 2.409 127 V HA 0.347 4.466 4.120 -0.002 0.000 0.291 127 V C -0.383 175.700 176.094 -0.018 0.000 1.020 127 V CA -0.920 61.362 62.300 -0.031 0.000 0.848 127 V CB 1.798 33.596 31.823 -0.042 0.000 0.990 127 V HN -0.084 nan 8.190 nan 0.000 0.430 128 N N 3.253 121.943 118.700 -0.017 0.000 2.284 128 N HA 0.771 5.510 4.740 -0.002 0.000 0.300 128 N C -1.462 174.041 175.510 -0.012 0.000 1.047 128 N CA -0.364 52.679 53.050 -0.012 0.000 0.821 128 N CB 2.173 40.657 38.487 -0.006 0.000 1.337 128 N HN 0.395 nan 8.380 nan 0.000 0.482 129 V N 2.412 122.320 119.914 -0.010 0.000 2.686 129 V HA 0.536 4.656 4.120 -0.002 0.000 0.306 129 V C -0.610 175.481 176.094 -0.004 0.000 1.065 129 V CA -0.759 61.537 62.300 -0.008 0.000 0.894 129 V CB 1.738 33.557 31.823 -0.008 0.000 1.004 129 V HN 0.689 nan 8.190 nan 0.000 0.424 130 K N 2.509 122.908 120.400 -0.002 0.000 2.378 130 K HA 0.988 5.307 4.320 -0.002 0.000 0.244 130 K C -0.733 175.867 176.600 -0.000 0.000 1.039 130 K CA -0.838 55.450 56.287 0.000 0.000 0.863 130 K CB 2.635 35.136 32.500 0.003 0.000 1.326 130 K HN 0.813 nan 8.250 nan 0.000 0.460 131 A N 0.274 123.095 122.820 0.001 0.000 2.469 131 A HA 0.814 5.133 4.320 -0.002 0.000 0.299 131 A C -1.148 176.436 177.584 -0.001 0.000 1.098 131 A CA -0.631 51.405 52.037 -0.002 0.000 0.737 131 A CB 2.171 21.172 19.000 0.001 0.000 1.312 131 A HN 0.541 nan 8.150 nan 0.000 0.414 132 T N -0.275 114.276 114.554 -0.005 0.000 2.889 132 T HA 0.651 5.000 4.350 -0.002 0.000 0.315 132 T C -0.260 174.432 174.700 -0.014 0.000 1.291 132 T CA 0.313 62.409 62.100 -0.006 0.000 1.028 132 T CB 1.349 70.215 68.868 -0.003 0.000 1.235 132 T HN 1.628 nan 8.240 nan 0.000 0.491 133 T N -0.180 114.367 114.554 -0.012 0.000 2.912 133 T HA 0.516 4.865 4.350 -0.002 0.000 0.280 133 T C 1.014 175.698 174.700 -0.027 0.000 0.989 133 T CA -0.004 62.085 62.100 -0.019 0.000 0.995 133 T CB 1.034 69.898 68.868 -0.007 0.000 1.077 133 T HN 0.752 nan 8.240 nan 0.000 0.531 134 T N -1.243 113.287 114.554 -0.041 0.000 3.264 134 T HA 0.234 4.583 4.350 -0.002 0.000 0.257 134 T C -0.027 174.656 174.700 -0.028 0.000 0.976 134 T CA -0.638 61.435 62.100 -0.045 0.000 0.908 134 T CB -0.646 68.172 68.868 -0.082 0.000 1.082 134 T HN 0.744 nan 8.240 nan 0.000 0.567 135 E N 1.870 122.061 120.200 -0.016 0.000 2.228 135 E HA -0.237 4.112 4.350 -0.002 0.000 0.213 135 E C 0.501 177.098 176.600 -0.004 0.000 1.282 135 E CA 0.796 57.192 56.400 -0.007 0.000 0.707 135 E CB -1.803 27.894 29.700 -0.005 0.000 1.150 135 E HN 0.821 nan 8.360 nan 0.000 0.362 136 K N -1.975 118.423 120.400 -0.003 0.000 3.495 136 K HA -0.234 4.085 4.320 -0.002 0.000 0.315 136 K C 0.468 177.070 176.600 0.002 0.000 1.301 136 K CA 1.375 57.665 56.287 0.005 0.000 0.985 136 K CB -0.842 31.666 32.500 0.013 0.000 1.244 136 K HN 0.329 nan 8.250 nan 0.000 0.433 137 L N 0.613 121.830 121.223 -0.011 0.000 2.379 137 L HA 0.486 4.825 4.340 -0.002 0.000 0.269 137 L C 1.242 178.092 176.870 -0.033 0.000 1.084 137 L CA 0.370 55.204 54.840 -0.011 0.000 0.802 137 L CB 1.198 43.250 42.059 -0.011 0.000 1.175 137 L HN 0.342 nan 8.230 nan 0.000 0.448 138 G N 1.306 110.102 108.800 -0.007 0.000 2.877 138 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.279 138 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.279 138 G C 0.121 175.018 174.900 -0.005 0.000 1.431 138 G CA 0.313 45.408 45.100 -0.008 0.000 0.883 138 G HN 0.875 nan 8.290 nan 0.000 0.547 139 F N -0.479 119.499 119.950 0.047 0.000 2.161 139 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 139 F C 2.678 178.518 175.800 0.066 0.000 1.089 139 F CA 2.465 60.496 58.000 0.052 0.000 1.282 139 F CB -1.213 37.811 39.000 0.040 0.000 1.010 139 F HN 0.854 nan 8.300 nan 0.000 0.485 140 T N -1.924 112.263 114.554 -0.612 0.000 2.770 140 T HA 0.054 4.403 4.350 -0.002 0.000 0.263 140 T C 2.268 176.925 174.700 -0.072 0.000 1.039 140 T CA 0.953 62.871 62.100 -0.303 0.000 1.142 140 T CB -1.476 67.133 68.868 -0.433 0.000 0.868 140 T HN 0.394 nan 8.240 nan 0.000 0.435 141 G N 2.413 111.153 108.800 -0.099 0.000 2.432 141 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.219 141 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.219 141 G C 1.485 176.404 174.900 0.032 0.000 1.135 141 G CA 0.909 45.995 45.100 -0.023 0.000 0.767 141 G HN 0.733 nan 8.290 nan 0.000 0.550 142 M N -0.378 119.257 119.600 0.058 0.000 2.723 142 M HA 0.480 4.959 4.480 -0.002 0.000 0.270 142 M C 1.170 177.555 176.300 0.142 0.000 1.282 142 M CA 0.339 55.693 55.300 0.090 0.000 0.995 142 M CB -0.033 32.619 32.600 0.087 0.000 1.430 142 M HN 0.229 nan 8.290 nan 0.000 0.477 143 G N 1.658 110.564 108.800 0.177 0.000 2.203 143 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 143 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 143 G C 0.441 175.603 174.900 0.438 0.000 1.012 143 G CA 0.698 45.960 45.100 0.270 0.000 0.749 143 G HN 0.636 nan 8.290 nan 0.000 0.512 144 L N -0.898 120.576 121.223 0.418 0.000 2.416 144 L HA 0.480 4.819 4.340 -0.002 0.000 0.216 144 L C 1.590 178.679 176.870 0.365 0.000 1.098 144 L CA 0.845 55.932 54.840 0.411 0.000 0.840 144 L CB 0.045 42.281 42.059 0.294 0.000 0.981 144 L HN 0.562 nan 8.230 nan 0.000 0.462 145 G N -0.442 108.516 108.800 0.262 0.000 2.488 145 G HA2 0.551 4.510 3.960 -0.002 0.000 0.301 145 G HA3 0.551 4.510 3.960 -0.002 0.000 0.301 145 G C -1.817 172.948 174.900 -0.225 0.000 1.339 145 G CA -0.539 44.416 45.100 -0.242 0.000 0.803 145 G HN -0.135 nan 8.290 nan 0.000 0.482 146 I N 0.574 120.974 120.570 -0.283 0.000 2.545 146 I HA 0.651 4.820 4.170 -0.002 0.000 0.292 146 I C 0.323 176.391 176.117 -0.081 0.000 1.040 146 I CA -0.886 60.310 61.300 -0.173 0.000 1.068 146 I CB 2.180 40.033 38.000 -0.245 0.000 1.251 146 I HN 0.763 nan 8.210 nan 0.000 0.424 147 A N 4.551 127.322 122.820 -0.082 0.000 2.330 147 A HA 0.845 5.164 4.320 -0.002 0.000 0.329 147 A C -1.171 176.313 177.584 -0.166 0.000 1.135 147 A CA -0.468 51.489 52.037 -0.134 0.000 0.817 147 A CB 1.752 20.752 19.000 -0.001 0.000 1.269 147 A HN 0.811 nan 8.150 nan 0.000 0.469 148 C N 0.420 119.549 119.300 -0.284 0.000 2.985 148 C HA 0.698 5.158 4.460 -0.002 0.000 0.332 148 C C -1.205 173.710 174.990 -0.123 0.000 1.164 148 C CA -0.420 58.502 59.018 -0.160 0.000 1.347 148 C CB 1.079 28.733 27.740 -0.144 0.000 1.764 148 C HN 0.922 nan 8.230 nan 0.000 0.489 149 E N 2.145 122.356 120.200 0.018 0.000 2.256 149 E HA 0.732 5.081 4.350 -0.002 0.000 0.267 149 E C -0.851 175.738 176.600 -0.018 0.000 0.892 149 E CA -0.472 55.970 56.400 0.071 0.000 0.775 149 E CB 2.219 32.040 29.700 0.201 0.000 1.207 149 E HN 0.887 nan 8.360 nan 0.000 0.420 150 A N 1.448 124.208 122.820 -0.101 0.000 2.515 150 A HA 0.679 4.998 4.320 -0.002 0.000 0.298 150 A C -0.809 176.724 177.584 -0.086 0.000 1.059 150 A CA -0.709 51.282 52.037 -0.075 0.000 0.698 150 A CB 1.403 20.360 19.000 -0.072 0.000 1.289 150 A HN 0.352 nan 8.150 nan 0.000 0.404 151 V N -1.633 118.276 119.914 -0.009 0.000 2.864 151 V HA 1.023 5.143 4.120 -0.002 0.000 0.314 151 V C -0.060 176.040 176.094 0.008 0.000 1.073 151 V CA -0.374 61.943 62.300 0.029 0.000 0.956 151 V CB 1.276 33.145 31.823 0.077 0.000 1.023 151 V HN 2.188 nan 8.190 nan 0.000 0.435 152 A N 3.470 126.299 122.820 0.016 0.000 2.515 152 A HA 0.871 5.190 4.320 -0.002 0.000 0.298 152 A C -1.638 175.955 177.584 0.014 0.000 1.059 152 A CA -0.645 51.393 52.037 0.003 0.000 0.698 152 A CB 1.952 20.948 19.000 -0.008 0.000 1.289 152 A HN 1.065 nan 8.150 nan 0.000 0.404 153 L N 2.256 123.490 121.223 0.018 0.000 2.362 153 L HA 0.729 5.068 4.340 -0.002 0.000 0.275 153 L C -0.963 175.939 176.870 0.052 0.000 0.998 153 L CA -0.543 54.316 54.840 0.032 0.000 0.820 153 L CB 1.142 43.224 42.059 0.037 0.000 1.270 153 L HN 0.745 nan 8.230 nan 0.000 0.415 154 L N 4.855 126.110 121.223 0.054 0.000 2.323 154 L HA 0.627 4.966 4.340 -0.002 0.000 0.265 154 L C -0.745 176.224 176.870 0.166 0.000 1.012 154 L CA -0.787 54.117 54.840 0.107 0.000 0.820 154 L CB 2.717 44.761 42.059 -0.025 0.000 1.334 154 L HN 0.443 nan 8.230 nan 0.000 0.427 155 I N 0.981 121.699 120.570 0.246 0.000 2.545 155 I HA 0.502 4.671 4.170 -0.002 0.000 0.292 155 I C 0.160 176.431 176.117 0.256 0.000 1.040 155 I CA -0.243 61.187 61.300 0.217 0.000 1.068 155 I CB 1.888 39.976 38.000 0.146 0.000 1.251 155 I HN 0.704 nan 8.210 nan 0.000 0.424 156 K N 0.000 120.494 120.400 0.157 0.000 2.780 156 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 156 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 156 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543