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 2enu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF MEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.666 32.600 0.109 0.000 1.302 2 E N 4.857 125.117 120.200 0.100 0.000 2.265 2 E HA 0.487 4.834 4.350 -0.005 0.000 0.272 2 E C -1.540 175.151 176.600 0.152 0.000 1.067 2 E CA 0.103 56.569 56.400 0.109 0.000 0.900 2 E CB 0.492 30.288 29.700 0.161 0.000 1.017 2 E HN 0.742 nan 8.360 nan 0.000 0.431 3 L N 5.113 126.387 121.223 0.086 0.000 2.410 3 L HA 0.437 4.773 4.340 -0.005 0.000 0.270 3 L C -1.181 175.703 176.870 0.024 0.000 0.983 3 L CA -0.998 53.907 54.840 0.107 0.000 0.822 3 L CB 1.369 43.441 42.059 0.022 0.000 1.285 3 L HN 0.586 nan 8.230 nan 0.000 0.409 4 W N 4.282 125.542 121.300 -0.066 0.000 2.329 4 W HA 0.589 5.248 4.660 -0.003 0.000 0.312 4 W C -0.872 175.537 176.519 -0.184 0.000 1.054 4 W CA -0.301 56.977 57.345 -0.112 0.000 1.245 4 W CB 1.195 30.577 29.460 -0.129 0.000 1.255 4 W HN 0.141 nan 8.180 nan 0.000 0.436 5 L N 4.222 125.428 121.223 -0.028 0.000 2.295 5 L HA 0.577 4.913 4.340 -0.005 0.000 0.285 5 L C -0.176 176.627 176.870 -0.112 0.000 1.035 5 L CA -0.743 54.041 54.840 -0.093 0.000 0.806 5 L CB 1.201 43.208 42.059 -0.087 0.000 1.214 5 L HN 0.054 nan 8.230 nan 0.000 0.426 6 V N 3.522 123.314 119.914 -0.203 0.000 2.448 6 V HA 0.464 4.581 4.120 -0.005 0.000 0.295 6 V C 0.109 176.153 176.094 -0.083 0.000 1.025 6 V CA -0.811 61.388 62.300 -0.168 0.000 0.859 6 V CB 1.662 33.268 31.823 -0.362 0.000 0.988 6 V HN 0.678 nan 8.190 nan 0.000 0.431 7 R N 3.501 123.963 120.500 -0.063 0.000 2.265 7 R HA 0.315 4.652 4.340 -0.005 0.000 0.314 7 R C 0.222 176.458 176.300 -0.108 0.000 1.053 7 R CA -0.586 55.441 56.100 -0.122 0.000 0.931 7 R CB 0.485 30.703 30.300 -0.135 0.000 1.024 7 R HN 0.994 nan 8.270 nan 0.000 0.457 8 H N 1.878 120.941 119.070 -0.011 0.000 2.913 8 H HA 0.186 4.738 4.556 -0.006 0.000 0.365 8 H C 0.554 175.903 175.328 0.036 0.000 1.155 8 H CA 0.029 56.084 56.048 0.012 0.000 1.417 8 H CB 0.236 29.959 29.762 -0.066 0.000 1.386 8 H HN 0.735 nan 8.280 nan 0.000 0.614 9 G N 0.577 109.524 108.800 0.245 0.000 2.664 9 G HA2 0.146 4.103 3.960 -0.005 0.000 0.242 9 G HA3 0.146 4.103 3.960 -0.005 0.000 0.242 9 G C -0.489 174.563 174.900 0.253 0.000 1.225 9 G CA -0.312 44.893 45.100 0.175 0.000 0.849 9 G HN 0.982 nan 8.290 nan 0.000 0.581 10 E N -1.022 119.267 120.200 0.148 0.000 2.398 10 E HA 0.396 4.743 4.350 -0.005 0.000 0.263 10 E C 0.405 177.088 176.600 0.139 0.000 1.046 10 E CA -0.151 56.339 56.400 0.150 0.000 0.908 10 E CB 0.578 30.336 29.700 0.096 0.000 0.963 10 E HN 0.494 nan 8.360 nan 0.000 0.431 11 T N -0.441 114.202 114.554 0.149 0.000 2.883 11 T HA 0.290 4.637 4.350 -0.005 0.000 0.284 11 T C 1.060 175.822 174.700 0.103 0.000 1.041 11 T CA -0.976 61.172 62.100 0.081 0.000 1.007 11 T CB 0.603 69.494 68.868 0.039 0.000 1.220 11 T HN 0.497 nan 8.240 nan 0.000 0.552 12 L N -0.960 120.303 121.223 0.068 0.000 2.131 12 L HA 0.025 4.362 4.340 -0.005 0.000 0.210 12 L C 2.032 179.089 176.870 0.313 0.000 1.092 12 L CA 1.086 56.013 54.840 0.145 0.000 0.759 12 L CB -0.366 41.761 42.059 0.114 0.000 0.903 12 L HN 0.663 nan 8.230 nan 0.000 0.435 13 W N 0.175 121.511 121.300 0.061 0.000 2.825 13 W HA -0.070 4.587 4.660 -0.005 0.000 0.243 13 W C 2.245 178.798 176.519 0.058 0.000 1.293 13 W CA 0.405 57.785 57.345 0.059 0.000 1.403 13 W CB -1.101 28.401 29.460 0.070 0.000 1.134 13 W HN 0.288 nan 8.180 nan 0.000 0.666 14 N N 1.237 120.095 118.700 0.263 0.000 2.173 14 N HA -0.154 4.582 4.740 -0.005 0.000 0.184 14 N C 2.059 177.631 175.510 0.105 0.000 1.025 14 N CA 2.026 55.172 53.050 0.160 0.000 0.852 14 N CB -0.223 38.343 38.487 0.132 0.000 0.998 14 N HN 0.194 nan 8.380 nan 0.000 0.427 15 R N 0.209 120.774 120.500 0.109 0.000 2.115 15 R HA 0.055 4.391 4.340 -0.005 0.000 0.226 15 R C 1.411 177.752 176.300 0.069 0.000 1.100 15 R CA 1.297 57.442 56.100 0.075 0.000 0.980 15 R CB -0.475 29.870 30.300 0.074 0.000 0.875 15 R HN 0.316 nan 8.270 nan 0.000 0.445 16 E N 0.616 120.875 120.200 0.098 0.000 2.358 16 E HA 0.018 4.365 4.350 -0.005 0.000 0.195 16 E C 0.468 177.069 176.600 0.001 0.000 1.010 16 E CA 0.460 56.893 56.400 0.055 0.000 0.856 16 E CB 0.124 29.872 29.700 0.079 0.000 0.795 16 E HN 0.665 nan 8.360 nan 0.000 0.504 17 G N 2.208 111.019 108.800 0.018 0.000 2.298 17 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.287 17 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.287 17 G C -0.254 174.615 174.900 -0.051 0.000 1.075 17 G CA 0.225 45.325 45.100 0.000 0.000 0.960 17 G HN 0.101 nan 8.290 nan 0.000 0.502 18 R N -0.895 119.517 120.500 -0.146 0.000 2.589 18 R HA 0.563 4.900 4.340 -0.005 0.000 0.293 18 R C 0.759 176.925 176.300 -0.223 0.000 0.963 18 R CA -1.058 54.819 56.100 -0.371 0.000 0.905 18 R CB 1.319 30.998 30.300 -1.036 0.000 1.144 18 R HN 0.221 nan 8.270 nan 0.000 0.459 19 L N 3.766 124.804 121.223 -0.308 0.000 2.534 19 L HA 0.027 4.364 4.340 -0.005 0.000 0.271 19 L C -0.340 176.525 176.870 -0.008 0.000 1.178 19 L CA 0.017 54.616 54.840 -0.402 0.000 0.907 19 L CB 0.087 41.568 42.059 -0.963 0.000 1.164 19 L HN 0.297 nan 8.230 nan 0.000 0.482 20 L N 4.403 125.827 121.223 0.335 0.000 2.318 20 L HA 0.586 4.923 4.340 -0.005 0.000 0.277 20 L C 0.268 177.530 176.870 0.654 0.000 1.008 20 L CA 0.322 55.537 54.840 0.624 0.000 0.846 20 L CB 1.125 43.532 42.059 0.579 0.000 1.220 20 L HN 0.525 nan 8.230 nan 0.000 0.423 21 G N 3.067 112.262 108.800 0.658 0.000 2.560 21 G HA2 0.041 3.998 3.960 -0.005 0.000 0.212 21 G HA3 0.041 3.998 3.960 -0.005 0.000 0.212 21 G C -0.089 175.063 174.900 0.421 0.000 2.038 21 G CA 0.050 45.408 45.100 0.430 0.000 0.728 21 G HN 0.583 nan 8.290 nan 0.000 0.784 22 W N 2.208 123.546 121.300 0.064 0.000 3.290 22 W HA 0.372 5.030 4.660 -0.005 0.000 0.287 22 W C 0.611 177.121 176.519 -0.015 0.000 1.288 22 W CA -0.717 56.594 57.345 -0.056 0.000 1.725 22 W CB -0.908 28.426 29.460 -0.209 0.000 1.103 22 W HN -0.043 nan 8.180 nan 0.000 0.670 23 T N 1.537 116.250 114.554 0.266 0.000 2.829 23 T HA -0.091 4.256 4.350 -0.005 0.000 0.293 23 T C -0.010 174.677 174.700 -0.022 0.000 0.970 23 T CA 0.316 62.479 62.100 0.105 0.000 1.168 23 T CB 0.493 69.405 68.868 0.073 0.000 0.911 23 T HN -0.165 nan 8.240 nan 0.000 0.535 24 D N 4.367 124.733 120.400 -0.057 0.000 2.688 24 D HA 0.174 4.811 4.640 -0.005 0.000 0.228 24 D C 0.080 176.291 176.300 -0.149 0.000 1.116 24 D CA -0.136 53.809 54.000 -0.092 0.000 1.023 24 D CB -0.387 40.367 40.800 -0.077 0.000 1.100 24 D HN 0.438 nan 8.370 nan 0.000 0.487 25 L N 2.664 123.759 121.223 -0.213 0.000 2.417 25 L HA 0.387 4.724 4.340 -0.005 0.000 0.268 25 L C -1.638 175.126 176.870 -0.177 0.000 1.158 25 L CA -1.557 53.128 54.840 -0.257 0.000 0.819 25 L CB 0.868 42.692 42.059 -0.393 0.000 1.112 25 L HN 0.178 nan 8.230 nan 0.000 0.458 26 P HA 0.261 nan 4.420 nan 0.000 0.280 26 P C -0.784 176.466 177.300 -0.084 0.000 1.272 26 P CA -0.657 62.381 63.100 -0.104 0.000 0.819 26 P CB 1.149 32.800 31.700 -0.082 0.000 1.122 27 L N 0.365 121.554 121.223 -0.057 0.000 2.453 27 L HA 0.247 4.584 4.340 -0.005 0.000 0.261 27 L C 1.585 178.450 176.870 -0.008 0.000 1.179 27 L CA -0.219 54.609 54.840 -0.019 0.000 0.813 27 L CB 0.307 42.363 42.059 -0.004 0.000 1.110 27 L HN 0.507 nan 8.230 nan 0.000 0.466 28 T N -1.545 113.018 114.554 0.015 0.000 2.824 28 T HA 0.381 4.728 4.350 -0.005 0.000 0.277 28 T C 1.092 175.802 174.700 0.017 0.000 0.975 28 T CA -0.180 61.930 62.100 0.017 0.000 0.966 28 T CB 1.352 70.239 68.868 0.033 0.000 1.054 28 T HN 0.618 nan 8.240 nan 0.000 0.533 29 A N 0.084 122.913 122.820 0.015 0.000 1.908 29 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 29 A C 2.250 179.846 177.584 0.020 0.000 1.181 29 A CA 2.001 54.047 52.037 0.014 0.000 0.627 29 A CB -1.202 17.805 19.000 0.013 0.000 0.818 29 A HN 0.943 nan 8.150 nan 0.000 0.445 30 E N 0.127 120.343 120.200 0.026 0.000 2.150 30 E HA -0.023 4.323 4.350 -0.005 0.000 0.193 30 E C 1.953 178.576 176.600 0.039 0.000 0.985 30 E CA 1.400 57.818 56.400 0.031 0.000 0.814 30 E CB -0.814 28.906 29.700 0.034 0.000 0.752 30 E HN 0.399 nan 8.360 nan 0.000 0.466 31 G N 0.451 109.278 108.800 0.044 0.000 2.422 31 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.218 31 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.218 31 G C 1.390 176.319 174.900 0.049 0.000 1.146 31 G CA 0.809 45.944 45.100 0.059 0.000 0.769 31 G HN 0.359 nan 8.290 nan 0.000 0.547 32 E N 0.545 120.764 120.200 0.031 0.000 2.106 32 E HA 0.018 4.365 4.350 -0.005 0.000 0.192 32 E C 2.911 179.527 176.600 0.027 0.000 0.984 32 E CA 0.604 57.017 56.400 0.022 0.000 0.806 32 E CB -0.136 29.569 29.700 0.008 0.000 0.750 32 E HN 0.415 nan 8.360 nan 0.000 0.458 33 A N 1.520 124.356 122.820 0.028 0.000 1.902 33 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 33 A C 2.079 179.685 177.584 0.038 0.000 1.181 33 A CA 1.360 53.413 52.037 0.028 0.000 0.623 33 A CB -0.422 18.593 19.000 0.026 0.000 0.818 33 A HN 0.170 nan 8.150 nan 0.000 0.443 34 Q N -0.539 119.289 119.800 0.046 0.000 2.084 34 Q HA -0.102 4.235 4.340 -0.005 0.000 0.202 34 Q C 2.412 178.454 176.000 0.071 0.000 0.978 34 Q CA 1.388 57.224 55.803 0.056 0.000 0.844 34 Q CB -0.413 28.361 28.738 0.059 0.000 0.898 34 Q HN 0.680 nan 8.270 nan 0.000 0.426 35 A N 1.464 124.327 122.820 0.072 0.000 1.902 35 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 35 A C 2.023 179.654 177.584 0.079 0.000 1.181 35 A CA 1.234 53.323 52.037 0.086 0.000 0.623 35 A CB -0.385 18.649 19.000 0.057 0.000 0.818 35 A HN 0.205 nan 8.150 nan 0.000 0.443 36 R N -0.700 119.831 120.500 0.051 0.000 2.096 36 R HA -0.076 4.261 4.340 -0.005 0.000 0.235 36 R C 2.298 178.628 176.300 0.050 0.000 1.127 36 R CA 1.347 57.471 56.100 0.041 0.000 0.968 36 R CB -0.301 30.014 30.300 0.024 0.000 0.861 36 R HN 0.475 nan 8.270 nan 0.000 0.440 37 R N 0.579 121.112 120.500 0.055 0.000 2.148 37 R HA -0.038 4.299 4.340 -0.005 0.000 0.227 37 R C 2.169 178.513 176.300 0.074 0.000 1.103 37 R CA 0.819 56.952 56.100 0.055 0.000 0.983 37 R CB -0.203 30.128 30.300 0.050 0.000 0.874 37 R HN 0.234 nan 8.270 nan 0.000 0.451 38 L N 0.796 122.081 121.223 0.104 0.000 2.291 38 L HA -0.063 4.273 4.340 -0.005 0.000 0.214 38 L C 1.160 178.122 176.870 0.153 0.000 1.120 38 L CA 0.677 55.602 54.840 0.142 0.000 0.799 38 L CB -0.238 41.944 42.059 0.204 0.000 0.925 38 L HN 0.036 nan 8.230 nan 0.000 0.446 39 K N 0.524 120.997 120.400 0.122 0.000 2.436 39 K HA 0.152 4.468 4.320 -0.005 0.000 0.282 39 K C 1.016 177.640 176.600 0.039 0.000 1.044 39 K CA 0.836 57.172 56.287 0.083 0.000 1.028 39 K CB 0.278 32.797 32.500 0.032 0.000 0.919 39 K HN 0.222 nan 8.250 nan 0.000 0.474 40 G N 2.597 111.407 108.800 0.017 0.000 2.217 40 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.246 40 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.246 40 G C 0.632 175.534 174.900 0.003 0.000 0.990 40 G CA 0.300 45.395 45.100 -0.008 0.000 0.627 40 G HN 0.745 nan 8.290 nan 0.000 0.522 41 A N -0.405 122.433 122.820 0.031 0.000 2.252 41 A HA 0.757 5.074 4.320 -0.005 0.000 0.213 41 A C 0.940 178.510 177.584 -0.023 0.000 1.188 41 A CA 0.527 52.581 52.037 0.029 0.000 0.863 41 A CB 0.205 19.245 19.000 0.066 0.000 0.893 41 A HN 0.561 nan 8.150 nan 0.000 0.495 42 L N 1.457 122.667 121.223 -0.022 0.000 2.331 42 L HA 0.400 4.737 4.340 -0.005 0.000 0.275 42 L C -2.138 174.606 176.870 -0.210 0.000 1.022 42 L CA -2.303 52.436 54.840 -0.169 0.000 0.812 42 L CB 1.591 43.691 42.059 0.069 0.000 1.257 42 L HN 0.092 nan 8.230 nan 0.000 0.435 43 P HA 0.069 nan 4.420 nan 0.000 0.272 43 P C -0.752 176.508 177.300 -0.067 0.000 1.223 43 P CA -0.417 62.475 63.100 -0.347 0.000 0.784 43 P CB 0.862 32.211 31.700 -0.586 0.000 0.923 44 S N 1.838 117.508 115.700 -0.050 0.000 3.072 44 S HA 0.311 4.777 4.470 -0.005 0.000 0.306 44 S C 0.308 174.936 174.600 0.047 0.000 1.207 44 S CA -0.252 57.945 58.200 -0.005 0.000 1.008 44 S CB -0.980 62.181 63.200 -0.065 0.000 1.390 44 S HN 0.280 nan 8.310 nan 0.000 0.523 45 L N 2.481 123.794 121.223 0.151 0.000 2.327 45 L HA 0.574 4.911 4.340 -0.005 0.000 0.258 45 L C -2.437 174.535 176.870 0.170 0.000 1.024 45 L CA -2.895 52.017 54.840 0.119 0.000 0.825 45 L CB 1.497 43.601 42.059 0.075 0.000 1.386 45 L HN 0.193 nan 8.230 nan 0.000 0.417 46 P HA 0.170 nan 4.420 nan 0.000 0.267 46 P C -1.272 176.023 177.300 -0.009 0.000 1.200 46 P CA -0.026 63.092 63.100 0.031 0.000 0.772 46 P CB 0.668 32.386 31.700 0.029 0.000 0.855 47 A N 2.266 125.000 122.820 -0.143 0.000 2.374 47 A HA 0.815 5.132 4.320 -0.005 0.000 0.317 47 A C -1.273 176.069 177.584 -0.403 0.000 1.094 47 A CA -0.393 51.578 52.037 -0.110 0.000 0.765 47 A CB 0.789 19.859 19.000 0.116 0.000 1.268 47 A HN 0.375 nan 8.150 nan 0.000 0.438 48 F N 0.165 120.242 119.950 0.212 0.000 2.588 48 F HA 0.783 5.307 4.527 -0.004 0.000 0.314 48 F C 0.493 176.435 175.800 0.237 0.000 1.069 48 F CA -0.303 57.855 58.000 0.263 0.000 0.931 48 F CB 2.647 41.842 39.000 0.325 0.000 1.260 48 F HN 0.589 nan 8.300 nan 0.000 0.465 49 S N 0.478 116.400 115.700 0.371 0.000 2.550 49 S HA 0.490 4.957 4.470 -0.005 0.000 0.270 49 S C -0.899 173.787 174.600 0.143 0.000 1.145 49 S CA -0.645 57.701 58.200 0.243 0.000 0.852 49 S CB 1.542 64.851 63.200 0.181 0.000 1.119 49 S HN 0.819 nan 8.310 nan 0.000 0.465 50 S N 1.337 117.099 115.700 0.104 0.000 2.573 50 S HA 0.097 4.563 4.470 -0.005 0.000 0.277 50 S C 0.970 175.595 174.600 0.042 0.000 1.346 50 S CA 0.543 58.796 58.200 0.089 0.000 1.034 50 S CB 0.229 63.591 63.200 0.270 0.000 0.879 50 S HN 0.788 nan 8.310 nan 0.000 0.528 51 D N 3.241 123.626 120.400 -0.025 0.000 2.349 51 D HA 0.008 4.645 4.640 -0.005 0.000 0.224 51 D C 0.562 176.816 176.300 -0.078 0.000 1.029 51 D CA 0.052 54.014 54.000 -0.065 0.000 0.879 51 D CB -0.373 40.360 40.800 -0.112 0.000 0.906 51 D HN 0.455 nan 8.370 nan 0.000 0.528 52 L N 0.883 122.078 121.223 -0.047 0.000 2.456 52 L HA 0.005 4.342 4.340 -0.005 0.000 0.272 52 L C 1.785 178.622 176.870 -0.055 0.000 1.189 52 L CA -0.742 54.066 54.840 -0.053 0.000 0.846 52 L CB 0.909 42.977 42.059 0.015 0.000 1.111 52 L HN -0.078 nan 8.230 nan 0.000 0.475 53 L N 3.916 125.091 121.223 -0.081 0.000 2.010 53 L HA -0.271 4.066 4.340 -0.005 0.000 0.219 53 L C 2.851 179.655 176.870 -0.110 0.000 1.077 53 L CA 2.129 56.914 54.840 -0.091 0.000 0.773 53 L CB -0.585 41.419 42.059 -0.092 0.000 0.892 53 L HN 0.771 nan 8.230 nan 0.000 0.436 54 R N -0.593 119.813 120.500 -0.157 0.000 2.127 54 R HA -0.111 4.226 4.340 -0.005 0.000 0.238 54 R C 1.974 178.158 176.300 -0.193 0.000 1.134 54 R CA 1.445 57.407 56.100 -0.230 0.000 0.975 54 R CB -1.002 29.017 30.300 -0.468 0.000 0.865 54 R HN 0.445 nan 8.270 nan 0.000 0.447 55 A N 1.719 124.437 122.820 -0.170 0.000 1.874 55 A HA 0.011 4.328 4.320 -0.005 0.000 0.214 55 A C 2.240 179.782 177.584 -0.071 0.000 1.189 55 A CA 0.668 52.656 52.037 -0.082 0.000 0.615 55 A CB -0.285 18.655 19.000 -0.101 0.000 0.830 55 A HN 0.275 nan 8.150 nan 0.000 0.443 56 R N -0.863 119.588 120.500 -0.082 0.000 2.083 56 R HA -0.166 4.171 4.340 -0.005 0.000 0.237 56 R C 2.421 178.636 176.300 -0.142 0.000 1.137 56 R CA 1.737 57.774 56.100 -0.106 0.000 0.951 56 R CB -0.283 29.968 30.300 -0.081 0.000 0.851 56 R HN 0.404 nan 8.270 nan 0.000 0.434 57 R N 0.544 120.977 120.500 -0.111 0.000 2.092 57 R HA -0.060 4.277 4.340 -0.005 0.000 0.231 57 R C 1.926 178.159 176.300 -0.111 0.000 1.119 57 R CA 1.910 57.950 56.100 -0.099 0.000 0.970 57 R CB -0.680 29.576 30.300 -0.073 0.000 0.864 57 R HN 0.100 nan 8.270 nan 0.000 0.440 58 T N 0.183 114.674 114.554 -0.104 0.000 2.777 58 T HA -0.068 4.279 4.350 -0.005 0.000 0.266 58 T C 1.752 176.266 174.700 -0.310 0.000 1.040 58 T CA 1.424 63.479 62.100 -0.075 0.000 1.141 58 T CB -0.456 68.461 68.868 0.082 0.000 0.868 58 T HN 0.419 nan 8.240 nan 0.000 0.444 59 A N 1.421 123.837 122.820 -0.673 0.000 1.877 59 A HA -0.169 4.148 4.320 -0.005 0.000 0.216 59 A C 2.212 179.506 177.584 -0.483 0.000 1.186 59 A CA 2.052 53.308 52.037 -1.302 0.000 0.620 59 A CB -0.669 17.673 19.000 -1.098 0.000 0.822 59 A HN 0.644 nan 8.150 nan 0.000 0.443 60 E N -0.075 119.963 120.200 -0.270 0.000 2.031 60 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 60 E C 1.890 178.437 176.600 -0.087 0.000 0.994 60 E CA 1.282 57.601 56.400 -0.135 0.000 0.800 60 E CB -0.258 29.378 29.700 -0.106 0.000 0.752 60 E HN 0.604 nan 8.360 nan 0.000 0.447 61 L N 0.301 121.478 121.223 -0.078 0.000 2.275 61 L HA -0.077 4.260 4.340 -0.005 0.000 0.215 61 L C 2.398 179.272 176.870 0.007 0.000 1.119 61 L CA 0.740 55.561 54.840 -0.031 0.000 0.790 61 L CB -0.267 41.782 42.059 -0.017 0.000 0.919 61 L HN 0.222 nan 8.230 nan 0.000 0.443 62 A N -0.456 122.386 122.820 0.035 0.000 2.238 62 A HA 0.289 4.605 4.320 -0.005 0.000 0.208 62 A C 1.690 179.378 177.584 0.173 0.000 1.177 62 A CA 0.763 52.912 52.037 0.187 0.000 0.804 62 A CB -0.307 18.918 19.000 0.375 0.000 0.823 62 A HN 0.504 nan 8.150 nan 0.000 0.482 63 G N -2.303 106.509 108.800 0.020 0.000 2.131 63 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.223 63 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.223 63 G C -0.141 174.551 174.900 -0.347 0.000 0.990 63 G CA 0.113 45.110 45.100 -0.172 0.000 0.671 63 G HN 0.314 nan 8.290 nan 0.000 0.521 64 F N 0.439 120.323 119.950 -0.110 0.000 2.541 64 F HA 0.748 5.273 4.527 -0.002 0.000 0.331 64 F C 0.758 176.482 175.800 -0.127 0.000 1.057 64 F CA -0.910 57.036 58.000 -0.091 0.000 0.975 64 F CB 2.361 41.341 39.000 -0.034 0.000 1.246 64 F HN -0.059 nan 8.300 nan 0.000 0.484 65 S N 2.381 118.147 115.700 0.109 0.000 2.130 65 S HA 0.301 4.768 4.470 -0.005 0.000 0.165 65 S C -2.571 172.044 174.600 0.024 0.000 1.677 65 S CA -0.964 57.247 58.200 0.019 0.000 1.227 65 S CB 0.059 63.252 63.200 -0.013 0.000 1.115 65 S HN 0.311 nan 8.310 nan 0.000 0.452 66 P HA 0.253 nan 4.420 nan 0.000 0.274 66 P C -0.480 176.816 177.300 -0.008 0.000 1.231 66 P CA -0.608 62.492 63.100 0.002 0.000 0.790 66 P CB 0.878 32.614 31.700 0.061 0.000 0.951 67 R N 1.906 122.393 120.500 -0.022 0.000 2.308 67 R HA 0.375 4.711 4.340 -0.005 0.000 0.305 67 R C -0.204 176.226 176.300 0.218 0.000 1.053 67 R CA -0.587 55.565 56.100 0.086 0.000 0.957 67 R CB 0.157 30.577 30.300 0.201 0.000 1.022 67 R HN 0.467 nan 8.270 nan 0.000 0.461 68 L N 4.997 126.253 121.223 0.054 0.000 2.326 68 L HA 0.328 4.665 4.340 -0.005 0.000 0.278 68 L C -0.912 175.892 176.870 -0.110 0.000 1.092 68 L CA -0.406 54.452 54.840 0.031 0.000 0.810 68 L CB 0.683 42.715 42.059 -0.046 0.000 1.153 68 L HN 0.636 nan 8.230 nan 0.000 0.439 69 Y N 2.662 122.967 120.300 0.008 0.000 2.332 69 Y HA 0.262 4.809 4.550 -0.006 0.000 0.325 69 Y C -1.885 173.917 175.900 -0.163 0.000 1.054 69 Y CA -1.385 56.675 58.100 -0.066 0.000 1.119 69 Y CB 1.957 40.329 38.460 -0.146 0.000 1.168 69 Y HN 0.399 nan 8.280 nan 0.000 0.439 70 P HA -0.099 nan 4.420 nan 0.000 0.222 70 P C 0.654 177.893 177.300 -0.102 0.000 1.147 70 P CA 1.229 64.251 63.100 -0.131 0.000 0.790 70 P CB 0.435 32.036 31.700 -0.165 0.000 0.780 71 E N -0.763 119.396 120.200 -0.067 0.000 2.333 71 E HA -0.088 4.259 4.350 -0.005 0.000 0.198 71 E C 1.358 177.811 176.600 -0.246 0.000 1.007 71 E CA 0.734 57.063 56.400 -0.118 0.000 0.845 71 E CB -0.715 28.932 29.700 -0.088 0.000 0.766 71 E HN 0.291 nan 8.360 nan 0.000 0.507 72 L N 0.433 121.475 121.223 -0.303 0.000 2.611 72 L HA 0.141 4.478 4.340 -0.005 0.000 0.229 72 L C 0.595 177.511 176.870 0.077 0.000 1.137 72 L CA -0.192 54.520 54.840 -0.214 0.000 0.901 72 L CB 0.119 42.014 42.059 -0.273 0.000 1.098 72 L HN -0.042 nan 8.230 nan 0.000 0.456 73 R N 0.695 121.219 120.500 0.041 0.000 2.738 73 R HA 0.063 4.400 4.340 -0.005 0.000 0.268 73 R C 0.393 176.760 176.300 0.112 0.000 1.062 73 R CA -0.348 55.752 56.100 0.001 0.000 1.158 73 R CB 0.584 30.756 30.300 -0.215 0.000 1.046 73 R HN -0.060 nan 8.270 nan 0.000 0.493 74 E N 1.541 121.560 120.200 -0.302 0.000 2.428 74 E HA -0.008 4.339 4.350 -0.005 0.000 0.257 74 E C -0.285 176.290 176.600 -0.042 0.000 1.197 74 E CA -0.120 56.206 56.400 -0.124 0.000 0.974 74 E CB 0.457 29.989 29.700 -0.280 0.000 0.976 74 E HN 0.429 nan 8.360 nan 0.000 0.463 75 I N 2.082 122.248 120.570 -0.674 0.000 2.754 75 I HA -0.027 4.140 4.170 -0.005 0.000 0.285 75 I C 0.145 175.803 176.117 -0.764 0.000 1.166 75 I CA 0.007 60.745 61.300 -0.937 0.000 1.417 75 I CB 0.390 37.477 38.000 -1.522 0.000 1.382 75 I HN 0.594 nan 8.210 nan 0.000 0.588 76 H N 7.166 125.685 119.070 -0.919 0.000 2.864 76 H HA 0.123 4.676 4.556 -0.005 0.000 0.281 76 H C -0.091 174.800 175.328 -0.727 0.000 1.093 76 H CA -0.501 54.788 56.048 -1.264 0.000 1.453 76 H CB 0.510 29.199 29.762 -1.788 0.000 1.462 76 H HN 0.626 nan 8.280 nan 0.000 0.480 77 F N 3.796 123.622 119.950 -0.207 0.000 2.748 77 F HA 0.056 4.580 4.527 -0.005 0.000 0.299 77 F C 2.032 177.632 175.800 -0.334 0.000 1.154 77 F CA 0.866 58.764 58.000 -0.170 0.000 1.446 77 F CB -0.326 38.665 39.000 -0.014 0.000 1.112 77 F HN 0.969 nan 8.300 nan 0.000 0.584 78 G N 1.078 109.595 108.800 -0.471 0.000 2.611 78 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.301 78 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.301 78 G C 1.441 176.257 174.900 -0.139 0.000 1.233 78 G CA 0.668 45.482 45.100 -0.477 0.000 0.993 78 G HN 0.558 nan 8.290 nan 0.000 0.553 79 A N -0.619 122.116 122.820 -0.141 0.000 2.125 79 A HA 0.261 4.577 4.320 -0.005 0.000 0.219 79 A C 2.418 179.955 177.584 -0.078 0.000 1.156 79 A CA 2.025 54.014 52.037 -0.081 0.000 0.671 79 A CB -0.334 18.614 19.000 -0.088 0.000 0.794 79 A HN 0.881 nan 8.150 nan 0.000 0.459 80 L N -0.065 121.097 121.223 -0.101 0.000 2.591 80 L HA 0.055 4.392 4.340 -0.005 0.000 0.228 80 L C 0.140 176.958 176.870 -0.087 0.000 1.133 80 L CA -0.260 54.501 54.840 -0.132 0.000 0.880 80 L CB -0.289 41.649 42.059 -0.201 0.000 1.033 80 L HN 0.256 nan 8.230 nan 0.000 0.450 81 E N 1.126 121.359 120.200 0.054 0.000 2.465 81 E HA 0.056 4.403 4.350 -0.005 0.000 0.260 81 E C 1.168 177.791 176.600 0.039 0.000 0.980 81 E CA 0.985 57.483 56.400 0.164 0.000 0.927 81 E CB 0.811 30.679 29.700 0.281 0.000 0.934 81 E HN 0.363 nan 8.360 nan 0.000 0.459 82 G N 2.408 111.138 108.800 -0.117 0.000 2.205 82 G HA2 -0.332 3.624 3.960 -0.005 0.000 0.261 82 G HA3 -0.332 3.624 3.960 -0.005 0.000 0.261 82 G C 0.521 175.088 174.900 -0.555 0.000 0.980 82 G CA 0.245 44.946 45.100 -0.665 0.000 0.632 82 G HN 0.806 nan 8.290 nan 0.000 0.533 83 A N 0.399 123.008 122.820 -0.351 0.000 2.477 83 A HA 0.629 4.946 4.320 -0.005 0.000 0.246 83 A C 0.789 178.201 177.584 -0.287 0.000 1.078 83 A CA -0.028 51.841 52.037 -0.280 0.000 0.770 83 A CB 0.283 19.144 19.000 -0.232 0.000 1.011 83 A HN 0.893 nan 8.150 nan 0.000 0.494 84 L N 3.266 124.356 121.223 -0.221 0.000 2.455 84 L HA -0.046 4.290 4.340 -0.005 0.000 0.272 84 L C 1.482 178.303 176.870 -0.082 0.000 1.174 84 L CA -0.196 54.554 54.840 -0.149 0.000 0.869 84 L CB 0.630 42.623 42.059 -0.112 0.000 1.130 84 L HN 1.056 nan 8.230 nan 0.000 0.474 85 W N 4.148 125.345 121.300 -0.171 0.000 2.335 85 W HA -0.239 4.418 4.660 -0.005 0.000 0.311 85 W C 1.820 178.290 176.519 -0.082 0.000 1.213 85 W CA 2.086 59.353 57.345 -0.130 0.000 1.274 85 W CB 0.085 29.480 29.460 -0.108 0.000 1.148 85 W HN 0.889 nan 8.180 nan 0.000 0.498 86 E N 0.002 120.233 120.200 0.051 0.000 2.114 86 E HA -0.300 4.047 4.350 -0.005 0.000 0.199 86 E C 1.734 178.251 176.600 -0.138 0.000 1.008 86 E CA 2.891 59.281 56.400 -0.016 0.000 0.810 86 E CB -0.495 29.228 29.700 0.037 0.000 0.739 86 E HN 0.224 nan 8.360 nan 0.000 0.456 87 T N -1.125 113.345 114.554 -0.139 0.000 3.163 87 T HA 0.188 4.535 4.350 -0.005 0.000 0.252 87 T C 0.445 175.048 174.700 -0.161 0.000 1.056 87 T CA -0.532 61.489 62.100 -0.131 0.000 0.947 87 T CB 0.077 68.891 68.868 -0.090 0.000 1.016 87 T HN 0.020 nan 8.240 nan 0.000 0.554 88 L N 3.130 124.196 121.223 -0.263 0.000 2.453 88 L HA 0.277 4.614 4.340 -0.005 0.000 0.272 88 L C 0.404 177.175 176.870 -0.165 0.000 1.182 88 L CA -0.179 54.520 54.840 -0.236 0.000 0.858 88 L CB 0.320 42.116 42.059 -0.439 0.000 1.120 88 L HN 0.246 nan 8.230 nan 0.000 0.474 89 D N 6.009 126.405 120.400 -0.007 0.000 2.525 89 D HA -0.049 4.588 4.640 -0.005 0.000 0.235 89 D C -1.735 174.503 176.300 -0.103 0.000 1.137 89 D CA -0.886 53.086 54.000 -0.046 0.000 0.868 89 D CB 1.521 42.292 40.800 -0.048 0.000 1.180 89 D HN 0.419 nan 8.370 nan 0.000 0.465 90 P HA -0.197 nan 4.420 nan 0.000 0.217 90 P C 1.258 178.499 177.300 -0.097 0.000 1.148 90 P CA 1.725 64.758 63.100 -0.112 0.000 0.834 90 P CB 0.006 31.656 31.700 -0.083 0.000 0.783 91 R N -1.964 118.451 120.500 -0.142 0.000 2.096 91 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 91 R C 1.761 178.014 176.300 -0.079 0.000 1.127 91 R CA 1.536 57.543 56.100 -0.155 0.000 0.968 91 R CB -1.562 28.568 30.300 -0.283 0.000 0.861 91 R HN 0.164 nan 8.270 nan 0.000 0.440 92 Y N 1.530 121.828 120.300 -0.003 0.000 2.220 92 Y HA 0.062 4.609 4.550 -0.005 0.000 0.291 92 Y C 2.291 178.146 175.900 -0.075 0.000 1.129 92 Y CA 0.685 58.824 58.100 0.064 0.000 1.161 92 Y CB -0.191 38.312 38.460 0.072 0.000 0.997 92 Y HN -0.010 nan 8.280 nan 0.000 0.522 93 K N 0.008 120.359 120.400 -0.082 0.000 2.032 93 K HA -0.263 4.054 4.320 -0.005 0.000 0.209 93 K C 2.048 178.678 176.600 0.051 0.000 1.048 93 K CA 1.898 58.026 56.287 -0.264 0.000 0.927 93 K CB -0.181 32.094 32.500 -0.376 0.000 0.712 93 K HN 0.169 nan 8.250 nan 0.000 0.441 94 E N 0.903 121.133 120.200 0.049 0.000 2.077 94 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 94 E C 1.733 178.409 176.600 0.127 0.000 0.989 94 E CA 1.486 57.941 56.400 0.092 0.000 0.800 94 E CB -0.157 29.575 29.700 0.053 0.000 0.746 94 E HN 0.292 nan 8.360 nan 0.000 0.452 95 A N 0.332 123.235 122.820 0.138 0.000 1.902 95 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 95 A C 2.294 179.944 177.584 0.110 0.000 1.181 95 A CA 1.495 53.634 52.037 0.170 0.000 0.623 95 A CB -0.683 18.508 19.000 0.319 0.000 0.818 95 A HN 0.347 nan 8.150 nan 0.000 0.443 96 L N -0.845 120.416 121.223 0.064 0.000 2.109 96 L HA -0.088 4.249 4.340 -0.005 0.000 0.207 96 L C 2.516 179.543 176.870 0.262 0.000 1.086 96 L CA 0.675 55.556 54.840 0.068 0.000 0.760 96 L CB -0.432 41.698 42.059 0.119 0.000 0.910 96 L HN 0.359 nan 8.230 nan 0.000 0.437 97 L N -0.494 120.899 121.223 0.283 0.000 2.056 97 L HA -0.172 4.165 4.340 -0.005 0.000 0.207 97 L C 2.473 179.467 176.870 0.207 0.000 1.078 97 L CA 1.332 56.315 54.840 0.237 0.000 0.749 97 L CB -0.381 41.816 42.059 0.231 0.000 0.901 97 L HN 0.208 nan 8.230 nan 0.000 0.433 98 R N -1.013 119.608 120.500 0.202 0.000 2.310 98 R HA -0.005 4.332 4.340 -0.005 0.000 0.202 98 R C 0.043 176.520 176.300 0.294 0.000 0.933 98 R CA -0.183 56.035 56.100 0.195 0.000 1.054 98 R CB 0.066 30.454 30.300 0.146 0.000 0.985 98 R HN 0.048 nan 8.270 nan 0.000 0.489 99 F N 2.169 122.174 119.950 0.092 0.000 3.027 99 F HA -0.325 4.199 4.527 -0.005 0.000 0.276 99 F C -0.302 175.577 175.800 0.131 0.000 0.967 99 F CA 1.093 59.155 58.000 0.104 0.000 0.929 99 F CB -1.078 37.988 39.000 0.111 0.000 0.873 99 F HN 0.250 nan 8.300 nan 0.000 0.787 100 Q N -0.560 119.308 119.800 0.113 0.000 2.527 100 Q HA 0.576 4.913 4.340 -0.005 0.000 0.280 100 Q C 0.334 176.411 176.000 0.129 0.000 0.977 100 Q CA -0.824 55.042 55.803 0.105 0.000 0.837 100 Q CB 1.624 30.441 28.738 0.132 0.000 1.454 100 Q HN 1.045 nan 8.270 nan 0.000 0.387 101 G N 1.046 109.918 108.800 0.120 0.000 2.371 101 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.299 101 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.299 101 G C -1.017 174.018 174.900 0.224 0.000 1.014 101 G CA 0.628 45.809 45.100 0.135 0.000 1.097 101 G HN 0.581 nan 8.290 nan 0.000 0.512 102 F N 1.650 121.624 119.950 0.041 0.000 2.460 102 F HA 0.666 5.189 4.527 -0.005 0.000 0.341 102 F C -0.335 175.517 175.800 0.086 0.000 1.130 102 F CA -1.837 56.213 58.000 0.084 0.000 0.962 102 F CB 1.643 40.657 39.000 0.024 0.000 1.171 102 F HN 0.223 nan 8.300 nan 0.000 0.436 103 H N 7.440 126.228 119.070 -0.470 0.000 2.699 103 H HA 0.359 4.912 4.556 -0.005 0.000 0.256 103 H C -2.836 172.198 175.328 -0.491 0.000 1.376 103 H CA -2.271 53.497 56.048 -0.465 0.000 1.549 103 H CB 1.010 30.650 29.762 -0.203 0.000 1.686 103 H HN 0.402 nan 8.280 nan 0.000 0.550 104 P HA 0.200 nan 4.420 nan 0.000 0.271 104 P C -2.809 174.331 177.300 -0.267 0.000 1.216 104 P CA -1.424 61.402 63.100 -0.456 0.000 0.776 104 P CB 0.693 32.033 31.700 -0.600 0.000 0.881 105 P HA 0.059 nan 4.420 nan 0.000 0.264 105 P C 1.089 178.266 177.300 -0.204 0.000 1.193 105 P CA 1.192 64.177 63.100 -0.192 0.000 0.763 105 P CB -0.081 31.545 31.700 -0.124 0.000 0.810 106 G N 1.762 110.447 108.800 -0.192 0.000 2.168 106 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.263 106 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.263 106 G C 0.544 175.202 174.900 -0.403 0.000 0.977 106 G CA 0.064 45.044 45.100 -0.200 0.000 0.659 106 G HN 0.900 nan 8.290 nan 0.000 0.533 107 G N -1.199 107.340 108.800 -0.436 0.000 3.217 107 G HA2 0.670 4.627 3.960 -0.005 0.000 0.213 107 G HA3 0.670 4.627 3.960 -0.005 0.000 0.213 107 G C -0.696 173.975 174.900 -0.382 0.000 1.294 107 G CA -0.382 44.272 45.100 -0.743 0.000 0.987 107 G HN 0.326 nan 8.290 nan 0.000 0.584 108 E N -0.061 119.876 120.200 -0.439 0.000 2.214 108 E HA 0.447 4.794 4.350 -0.005 0.000 0.274 108 E C -0.041 176.268 176.600 -0.487 0.000 0.977 108 E CA -0.424 55.762 56.400 -0.358 0.000 0.827 108 E CB 1.722 31.270 29.700 -0.254 0.000 1.130 108 E HN 0.512 nan 8.360 nan 0.000 0.394 109 S N 2.015 117.300 115.700 -0.692 0.000 2.617 109 S HA 0.192 4.658 4.470 -0.005 0.000 0.269 109 S C 1.130 175.611 174.600 -0.199 0.000 1.292 109 S CA -0.686 57.145 58.200 -0.616 0.000 1.010 109 S CB 0.781 63.552 63.200 -0.715 0.000 0.944 109 S HN 0.584 nan 8.310 nan 0.000 0.536 110 L N 1.616 122.811 121.223 -0.047 0.000 2.131 110 L HA -0.127 4.209 4.340 -0.005 0.000 0.210 110 L C 2.942 179.818 176.870 0.010 0.000 1.092 110 L CA 1.579 56.410 54.840 -0.014 0.000 0.759 110 L CB -0.695 41.292 42.059 -0.119 0.000 0.903 110 L HN 1.004 nan 8.230 nan 0.000 0.435 111 S N -0.336 115.356 115.700 -0.013 0.000 2.383 111 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 111 S C 2.111 176.713 174.600 0.003 0.000 1.026 111 S CA 0.821 59.029 58.200 0.014 0.000 0.981 111 S CB -0.432 62.779 63.200 0.018 0.000 0.818 111 S HN 0.374 nan 8.310 nan 0.000 0.472 112 A N 1.158 123.960 122.820 -0.031 0.000 1.930 112 A HA 0.115 4.432 4.320 -0.005 0.000 0.217 112 A C 1.922 179.521 177.584 0.026 0.000 1.175 112 A CA 1.274 53.301 52.037 -0.017 0.000 0.627 112 A CB -0.997 17.965 19.000 -0.064 0.000 0.815 112 A HN 0.549 nan 8.150 nan 0.000 0.443 113 F N 0.901 120.772 119.950 -0.132 0.000 2.102 113 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 113 F C 2.392 178.077 175.800 -0.192 0.000 1.105 113 F CA 2.197 60.116 58.000 -0.135 0.000 1.239 113 F CB -0.693 38.213 39.000 -0.156 0.000 0.991 113 F HN 0.323 nan 8.300 nan 0.000 0.474 114 Q N -0.065 119.538 119.800 -0.327 0.000 2.096 114 Q HA -0.261 4.075 4.340 -0.005 0.000 0.204 114 Q C 2.301 177.996 176.000 -0.510 0.000 0.982 114 Q CA 1.980 57.399 55.803 -0.640 0.000 0.850 114 Q CB -0.462 28.172 28.738 -0.173 0.000 0.901 114 Q HN 0.615 nan 8.270 nan 0.000 0.422 115 E N 0.940 121.056 120.200 -0.141 0.000 2.085 115 E HA -0.272 4.075 4.350 -0.005 0.000 0.194 115 E C 2.094 178.664 176.600 -0.049 0.000 0.994 115 E CA 1.174 57.571 56.400 -0.005 0.000 0.801 115 E CB 0.011 29.732 29.700 0.034 0.000 0.743 115 E HN 0.186 nan 8.360 nan 0.000 0.453 116 R N 0.116 120.552 120.500 -0.107 0.000 2.073 116 R HA -0.137 4.200 4.340 -0.005 0.000 0.234 116 R C 2.250 178.468 176.300 -0.136 0.000 1.134 116 R CA 1.710 57.767 56.100 -0.073 0.000 0.952 116 R CB -0.326 29.956 30.300 -0.030 0.000 0.850 116 R HN 0.089 nan 8.270 nan 0.000 0.433 117 V N 0.671 120.350 119.914 -0.393 0.000 2.295 117 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 117 V C 2.124 178.103 176.094 -0.192 0.000 1.049 117 V CA 1.756 63.794 62.300 -0.437 0.000 1.024 117 V CB -0.607 30.686 31.823 -0.883 0.000 0.648 117 V HN 0.250 nan 8.190 nan 0.000 0.447 118 F N 0.287 120.189 119.950 -0.080 0.000 2.293 118 F HA -0.013 4.510 4.527 -0.006 0.000 0.300 118 F C 2.467 178.293 175.800 0.044 0.000 1.086 118 F CA 1.180 59.190 58.000 0.017 0.000 1.375 118 F CB -0.874 38.210 39.000 0.139 0.000 1.045 118 F HN 0.042 nan 8.300 nan 0.000 0.516 119 R N -0.341 120.269 120.500 0.183 0.000 2.075 119 R HA -0.191 4.146 4.340 -0.005 0.000 0.232 119 R C 2.321 178.653 176.300 0.052 0.000 1.126 119 R CA 1.313 57.482 56.100 0.116 0.000 0.963 119 R CB -0.674 29.680 30.300 0.090 0.000 0.858 119 R HN 0.253 nan 8.270 nan 0.000 0.435 120 F N 1.140 121.036 119.950 -0.091 0.000 2.102 120 F HA -0.160 4.364 4.527 -0.006 0.000 0.298 120 F C 2.052 177.714 175.800 -0.230 0.000 1.105 120 F CA 1.761 59.644 58.000 -0.196 0.000 1.239 120 F CB -0.162 38.694 39.000 -0.240 0.000 0.991 120 F HN -0.034 nan 8.300 nan 0.000 0.474 121 M N -0.205 119.281 119.600 -0.190 0.000 2.159 121 M HA -0.178 4.299 4.480 -0.005 0.000 0.263 121 M C 2.208 178.395 176.300 -0.188 0.000 1.063 121 M CA 1.577 56.671 55.300 -0.344 0.000 1.110 121 M CB -0.636 31.646 32.600 -0.531 0.000 1.374 121 M HN 0.156 nan 8.290 nan 0.000 0.411 122 E N 0.637 120.841 120.200 0.007 0.000 2.153 122 E HA -0.142 4.204 4.350 -0.005 0.000 0.194 122 E C 1.922 178.479 176.600 -0.071 0.000 0.988 122 E CA 1.504 57.951 56.400 0.078 0.000 0.811 122 E CB -0.172 29.593 29.700 0.107 0.000 0.746 122 E HN 0.525 nan 8.360 nan 0.000 0.466 123 G N 0.723 109.396 108.800 -0.212 0.000 2.598 123 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.215 123 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.215 123 G C 0.861 175.558 174.900 -0.338 0.000 1.131 123 G CA -0.242 44.698 45.100 -0.266 0.000 0.785 123 G HN 0.131 nan 8.290 nan 0.000 0.539 124 L N 1.128 122.101 121.223 -0.417 0.000 2.418 124 L HA 0.181 4.518 4.340 -0.005 0.000 0.274 124 L C 1.138 177.917 176.870 -0.152 0.000 1.135 124 L CA -0.474 54.144 54.840 -0.370 0.000 0.870 124 L CB 1.066 42.884 42.059 -0.401 0.000 1.154 124 L HN -0.045 nan 8.230 nan 0.000 0.462 125 K N 2.689 123.031 120.400 -0.097 0.000 2.393 125 K HA 0.364 4.681 4.320 -0.005 0.000 0.193 125 K C 0.191 176.797 176.600 0.011 0.000 1.026 125 K CA 0.173 56.442 56.287 -0.029 0.000 1.064 125 K CB 0.734 33.225 32.500 -0.015 0.000 0.833 125 K HN 0.642 nan 8.250 nan 0.000 0.521 126 A N 1.389 124.227 122.820 0.030 0.000 2.609 126 A HA 0.571 4.887 4.320 -0.005 0.000 0.291 126 A C -2.898 174.741 177.584 0.092 0.000 1.096 126 A CA -1.405 50.670 52.037 0.064 0.000 0.684 126 A CB 0.959 20.005 19.000 0.076 0.000 1.282 126 A HN -0.176 nan 8.150 nan 0.000 0.412 127 P HA 0.382 nan 4.420 nan 0.000 0.264 127 P C -0.262 177.140 177.300 0.171 0.000 1.183 127 P CA 0.887 64.073 63.100 0.143 0.000 0.763 127 P CB 0.732 32.520 31.700 0.146 0.000 0.807 128 A N 2.308 125.249 122.820 0.201 0.000 2.599 128 A HA 0.616 4.933 4.320 -0.005 0.000 0.290 128 A C -1.395 176.300 177.584 0.186 0.000 1.101 128 A CA -0.527 51.648 52.037 0.228 0.000 0.674 128 A CB 1.090 20.335 19.000 0.408 0.000 1.277 128 A HN 0.260 nan 8.150 nan 0.000 0.419 129 V N 1.081 121.043 119.914 0.081 0.000 2.435 129 V HA 0.493 4.610 4.120 -0.005 0.000 0.290 129 V C -0.603 175.421 176.094 -0.116 0.000 1.030 129 V CA -0.255 61.971 62.300 -0.124 0.000 0.881 129 V CB 1.151 32.680 31.823 -0.490 0.000 0.983 129 V HN 0.629 nan 8.190 nan 0.000 0.445 130 L N 5.222 126.345 121.223 -0.167 0.000 2.294 130 L HA 0.542 4.879 4.340 -0.005 0.000 0.283 130 L C -0.944 175.763 176.870 -0.272 0.000 1.015 130 L CA -0.256 54.549 54.840 -0.059 0.000 0.831 130 L CB 1.109 43.193 42.059 0.043 0.000 1.217 130 L HN 0.450 nan 8.230 nan 0.000 0.420 131 F N 2.089 122.028 119.950 -0.017 0.000 2.421 131 F HA 0.445 4.968 4.527 -0.006 0.000 0.358 131 F C 0.846 176.613 175.800 -0.054 0.000 1.115 131 F CA 0.245 58.213 58.000 -0.052 0.000 1.160 131 F CB 1.437 40.396 39.000 -0.069 0.000 1.123 131 F HN 0.470 nan 8.300 nan 0.000 0.508 132 T N 2.012 116.577 114.554 0.018 0.000 2.565 132 T HA 0.420 4.767 4.350 -0.005 0.000 0.253 132 T C -1.030 173.555 174.700 -0.192 0.000 0.868 132 T CA -0.495 61.582 62.100 -0.037 0.000 1.213 132 T CB 0.709 69.609 68.868 0.052 0.000 1.518 132 T HN 0.497 nan 8.240 nan 0.000 0.474 133 H N -1.111 118.057 119.070 0.163 0.000 2.771 133 H HA 0.401 4.954 4.556 -0.005 0.000 0.367 133 H C 1.300 176.675 175.328 0.079 0.000 1.172 133 H CA -0.165 55.982 56.048 0.166 0.000 1.186 133 H CB 1.563 31.485 29.762 0.267 0.000 1.790 133 H HN 0.831 nan 8.280 nan 0.000 0.556 134 G N 0.447 109.333 108.800 0.143 0.000 2.469 134 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.219 134 G HA3 -0.283 3.673 3.960 -0.005 0.000 0.219 134 G C 1.589 176.586 174.900 0.162 0.000 1.150 134 G CA 0.934 46.087 45.100 0.089 0.000 0.763 134 G HN 0.671 nan 8.290 nan 0.000 0.561 135 G N -0.053 108.899 108.800 0.253 0.000 2.422 135 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.218 135 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.218 135 G C 1.718 176.938 174.900 0.534 0.000 1.140 135 G CA 1.076 46.384 45.100 0.346 0.000 0.775 135 G HN 0.348 nan 8.290 nan 0.000 0.545 136 V N 0.490 120.683 119.914 0.465 0.000 2.323 136 V HA -0.127 3.990 4.120 -0.005 0.000 0.244 136 V C 2.983 179.141 176.094 0.107 0.000 1.041 136 V CA 1.290 63.753 62.300 0.272 0.000 1.025 136 V CB -0.247 31.694 31.823 0.196 0.000 0.656 136 V HN 0.233 nan 8.190 nan 0.000 0.451 137 V N 0.154 120.121 119.914 0.089 0.000 2.407 137 V HA -0.276 3.841 4.120 -0.005 0.000 0.248 137 V C 2.554 178.654 176.094 0.009 0.000 1.055 137 V CA 2.396 64.707 62.300 0.019 0.000 1.049 137 V CB -0.819 31.001 31.823 -0.004 0.000 0.662 137 V HN 0.487 nan 8.190 nan 0.000 0.455 138 R N 0.158 120.669 120.500 0.018 0.000 2.081 138 R HA -0.155 4.182 4.340 -0.005 0.000 0.235 138 R C 2.340 178.533 176.300 -0.179 0.000 1.131 138 R CA 1.613 57.649 56.100 -0.107 0.000 0.960 138 R CB -0.442 29.770 30.300 -0.147 0.000 0.856 138 R HN 0.486 nan 8.270 nan 0.000 0.436 139 A N 0.209 123.041 122.820 0.020 0.000 1.908 139 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 139 A C 2.253 180.005 177.584 0.279 0.000 1.181 139 A CA 1.684 53.829 52.037 0.181 0.000 0.627 139 A CB -0.569 18.544 19.000 0.189 0.000 0.818 139 A HN 0.235 nan 8.150 nan 0.000 0.445 140 V N 0.050 120.079 119.914 0.193 0.000 2.307 140 V HA -0.234 3.883 4.120 -0.005 0.000 0.245 140 V C 2.579 178.792 176.094 0.198 0.000 1.045 140 V CA 1.904 64.343 62.300 0.231 0.000 1.024 140 V CB -0.738 31.085 31.823 0.001 0.000 0.651 140 V HN 0.568 nan 8.190 nan 0.000 0.449 141 L N -0.600 120.667 121.223 0.072 0.000 2.046 141 L HA -0.187 4.149 4.340 -0.005 0.000 0.208 141 L C 2.799 179.681 176.870 0.021 0.000 1.077 141 L CA 1.693 56.551 54.840 0.031 0.000 0.747 141 L CB -0.613 41.431 42.059 -0.025 0.000 0.896 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 R N -0.110 120.379 120.500 -0.018 0.000 2.096 142 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 142 R C 2.369 178.703 176.300 0.056 0.000 1.127 142 R CA 1.278 57.361 56.100 -0.028 0.000 0.968 142 R CB -0.441 29.769 30.300 -0.149 0.000 0.861 142 R HN 0.345 nan 8.270 nan 0.000 0.440 143 A N 0.872 123.776 122.820 0.141 0.000 2.067 143 A HA -0.060 4.256 4.320 -0.005 0.000 0.219 143 A C 1.815 179.409 177.584 0.017 0.000 1.158 143 A CA 0.970 53.071 52.037 0.106 0.000 0.661 143 A CB -0.213 18.865 19.000 0.129 0.000 0.801 143 A HN 0.192 nan 8.150 nan 0.000 0.452 144 L N -1.057 120.197 121.223 0.052 0.000 2.629 144 L HA 0.242 4.579 4.340 -0.005 0.000 0.230 144 L C 1.467 178.326 176.870 -0.017 0.000 1.151 144 L CA 0.390 55.229 54.840 -0.002 0.000 0.924 144 L CB -0.237 41.848 42.059 0.043 0.000 1.137 144 L HN 0.535 nan 8.230 nan 0.000 0.457 145 G N 0.375 109.170 108.800 -0.008 0.000 2.153 145 G HA2 -0.243 3.713 3.960 -0.005 0.000 0.252 145 G HA3 -0.243 3.713 3.960 -0.005 0.000 0.252 145 G C 0.041 174.932 174.900 -0.016 0.000 0.994 145 G CA 0.118 45.211 45.100 -0.013 0.000 0.698 145 G HN 0.488 nan 8.290 nan 0.000 0.521 146 E N -0.129 120.060 120.200 -0.018 0.000 2.320 146 E HA 0.412 4.759 4.350 -0.005 0.000 0.264 146 E C -1.019 175.557 176.600 -0.039 0.000 0.923 146 E CA -1.184 55.200 56.400 -0.026 0.000 0.796 146 E CB 1.026 30.710 29.700 -0.027 0.000 1.262 146 E HN 0.111 nan 8.360 nan 0.000 0.428 147 D N 0.704 121.079 120.400 -0.041 0.000 2.458 147 D HA 0.084 4.720 4.640 -0.005 0.000 0.243 147 D C 0.765 177.024 176.300 -0.067 0.000 1.146 147 D CA 0.337 54.305 54.000 -0.054 0.000 0.877 147 D CB 0.979 41.753 40.800 -0.044 0.000 1.176 147 D HN 0.668 nan 8.370 nan 0.000 0.461 148 G N 2.014 110.754 108.800 -0.100 0.000 3.189 148 G HA2 0.119 4.076 3.960 -0.005 0.000 0.225 148 G HA3 0.119 4.076 3.960 -0.005 0.000 0.225 148 G C 0.464 175.313 174.900 -0.086 0.000 1.159 148 G CA -0.258 44.779 45.100 -0.106 0.000 0.763 148 G HN 0.368 nan 8.290 nan 0.000 0.549 149 L N 1.855 123.033 121.223 -0.076 0.000 2.313 149 L HA 0.504 4.840 4.340 -0.005 0.000 0.282 149 L C -0.019 176.820 176.870 -0.053 0.000 1.092 149 L CA -0.739 54.061 54.840 -0.066 0.000 0.831 149 L CB 1.262 43.278 42.059 -0.073 0.000 1.159 149 L HN -0.024 nan 8.230 nan 0.000 0.442 150 V N 1.802 121.687 119.914 -0.047 0.000 2.876 150 V HA 0.679 4.796 4.120 -0.005 0.000 0.312 150 V C -2.617 173.453 176.094 -0.039 0.000 1.085 150 V CA -2.410 59.866 62.300 -0.040 0.000 0.945 150 V CB 1.726 33.525 31.823 -0.040 0.000 1.017 150 V HN 0.468 nan 8.190 nan 0.000 0.428 151 P HA 0.379 nan 4.420 nan 0.000 0.270 151 P C -2.781 174.501 177.300 -0.029 0.000 1.223 151 P CA -1.129 61.957 63.100 -0.024 0.000 0.785 151 P CB -0.290 31.404 31.700 -0.010 0.000 0.923 152 P HA 0.092 nan 4.420 nan 0.000 0.268 152 P C 0.767 178.066 177.300 -0.002 0.000 1.205 152 P CA 0.988 64.065 63.100 -0.037 0.000 0.771 152 P CB 0.176 31.876 31.700 -0.000 0.000 0.858 153 G N 1.281 110.083 108.800 0.004 0.000 2.160 153 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.251 153 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.251 153 G C 0.263 175.191 174.900 0.047 0.000 1.008 153 G CA 0.409 45.539 45.100 0.049 0.000 0.724 153 G HN 0.797 nan 8.290 nan 0.000 0.514 154 S N -1.098 114.614 115.700 0.020 0.000 2.704 154 S HA 0.979 5.446 4.470 -0.005 0.000 0.305 154 S C 0.009 174.621 174.600 0.021 0.000 1.107 154 S CA 0.358 58.575 58.200 0.027 0.000 0.993 154 S CB 2.732 65.938 63.200 0.010 0.000 1.110 154 S HN 1.950 nan 8.310 nan 0.000 0.534 155 A N 0.204 123.048 122.820 0.040 0.000 2.527 155 A HA 0.859 5.176 4.320 -0.005 0.000 0.293 155 A C -1.306 176.276 177.584 -0.002 0.000 1.117 155 A CA -0.833 51.228 52.037 0.040 0.000 0.723 155 A CB 1.577 20.664 19.000 0.145 0.000 1.313 155 A HN 1.212 nan 8.150 nan 0.000 0.411 156 V N -0.015 119.860 119.914 -0.065 0.000 2.733 156 V HA 0.712 4.828 4.120 -0.005 0.000 0.306 156 V C 0.058 175.942 176.094 -0.349 0.000 1.084 156 V CA -0.305 61.890 62.300 -0.175 0.000 0.905 156 V CB 1.585 33.334 31.823 -0.123 0.000 1.010 156 V HN 1.511 nan 8.190 nan 0.000 0.424 157 A N 3.873 126.316 122.820 -0.629 0.000 2.317 157 A HA 0.966 5.283 4.320 -0.005 0.000 0.327 157 A C -0.437 176.866 177.584 -0.467 0.000 1.178 157 A CA -0.500 50.969 52.037 -0.947 0.000 0.817 157 A CB 1.564 19.478 19.000 -1.810 0.000 1.189 157 A HN 1.686 nan 8.150 nan 0.000 0.489 158 V N -0.533 119.200 119.914 -0.301 0.000 3.040 158 V HA 0.738 4.855 4.120 -0.005 0.000 0.312 158 V C -1.070 175.005 176.094 -0.031 0.000 1.115 158 V CA -0.849 61.388 62.300 -0.105 0.000 0.998 158 V CB 2.141 33.985 31.823 0.035 0.000 1.042 158 V HN 0.764 nan 8.190 nan 0.000 0.433 159 D N 3.306 123.712 120.400 0.009 0.000 2.485 159 D HA 0.179 4.815 4.640 -0.005 0.000 0.229 159 D C -0.476 175.871 176.300 0.077 0.000 1.101 159 D CA -0.430 53.588 54.000 0.030 0.000 0.906 159 D CB 0.519 41.310 40.800 -0.015 0.000 1.019 159 D HN 0.781 nan 8.370 nan 0.000 0.516 160 W N 5.819 127.077 121.300 -0.070 0.000 2.266 160 W HA 0.265 4.921 4.660 -0.006 0.000 0.317 160 W C -2.160 174.315 176.519 -0.074 0.000 1.310 160 W CA -1.789 55.512 57.345 -0.073 0.000 1.207 160 W CB 1.582 31.006 29.460 -0.061 0.000 1.199 160 W HN 0.347 nan 8.180 nan 0.000 0.544 161 P HA 0.277 nan 4.420 nan 0.000 0.239 161 P C 0.068 176.950 177.300 -0.697 0.000 1.880 161 P CA -0.015 62.206 63.100 -1.464 0.000 1.088 161 P CB 0.414 31.008 31.700 -1.844 0.000 1.721 162 R N 0.742 121.030 120.500 -0.353 0.000 2.140 162 R HA 0.232 4.569 4.340 -0.005 0.000 0.200 162 R C 0.856 177.071 176.300 -0.141 0.000 1.069 162 R CA 0.548 56.514 56.100 -0.224 0.000 1.088 162 R CB 0.375 30.581 30.300 -0.157 0.000 1.012 162 R HN 0.266 nan 8.270 nan 0.000 0.500 163 R N -1.010 119.440 120.500 -0.084 0.000 2.728 163 R HA 0.364 4.701 4.340 -0.005 0.000 0.274 163 R C -1.390 174.891 176.300 -0.032 0.000 1.030 163 R CA -0.868 55.200 56.100 -0.054 0.000 0.876 163 R CB 1.107 31.372 30.300 -0.058 0.000 1.259 163 R HN -0.211 nan 8.270 nan 0.000 0.468 164 V N 2.569 122.459 119.914 -0.039 0.000 2.546 164 V HA 0.194 4.310 4.120 -0.005 0.000 0.284 164 V C 0.994 177.036 176.094 -0.087 0.000 1.050 164 V CA -0.382 61.882 62.300 -0.060 0.000 0.981 164 V CB 1.216 33.005 31.823 -0.056 0.000 0.990 164 V HN 0.666 nan 8.190 nan 0.000 0.474 165 L N 4.423 125.564 121.223 -0.138 0.000 2.269 165 L HA 0.399 4.736 4.340 -0.005 0.000 0.200 165 L C 0.340 177.120 176.870 -0.151 0.000 1.069 165 L CA 0.759 55.512 54.840 -0.145 0.000 0.804 165 L CB 0.575 42.519 42.059 -0.192 0.000 0.987 165 L HN 0.492 nan 8.230 nan 0.000 0.468 166 V N -0.285 119.500 119.914 -0.215 0.000 3.167 166 V HA 0.402 4.518 4.120 -0.005 0.000 0.293 166 V C -1.585 174.404 176.094 -0.176 0.000 1.379 166 V CA -0.662 61.538 62.300 -0.168 0.000 1.019 166 V CB 2.564 34.298 31.823 -0.147 0.000 1.115 166 V HN 0.147 nan 8.190 nan 0.000 0.442 167 R N 3.923 124.366 120.500 -0.094 0.000 2.494 167 R HA 0.704 5.041 4.340 -0.005 0.000 0.305 167 R C -1.543 174.746 176.300 -0.019 0.000 0.959 167 R CA -0.765 55.295 56.100 -0.066 0.000 0.864 167 R CB 2.058 32.328 30.300 -0.049 0.000 1.159 167 R HN 0.499 nan 8.270 nan 0.000 0.446 168 L N 2.257 123.488 121.223 0.013 0.000 2.343 168 L HA 0.658 4.995 4.340 -0.005 0.000 0.278 168 L C -1.237 175.665 176.870 0.053 0.000 0.996 168 L CA -0.246 54.630 54.840 0.061 0.000 0.831 168 L CB 1.725 43.870 42.059 0.143 0.000 1.232 168 L HN 0.792 nan 8.230 nan 0.000 0.413 169 A N 5.989 128.833 122.820 0.041 0.000 2.355 169 A HA 0.862 5.179 4.320 -0.005 0.000 0.317 169 A C -1.464 176.143 177.584 0.038 0.000 1.094 169 A CA -0.547 51.511 52.037 0.034 0.000 0.764 169 A CB 1.129 20.140 19.000 0.018 0.000 1.230 169 A HN 0.694 nan 8.150 nan 0.000 0.448 170 L N 1.854 123.101 121.223 0.040 0.000 2.362 170 L HA 0.459 4.796 4.340 -0.005 0.000 0.271 170 L C -0.736 176.153 176.870 0.032 0.000 1.002 170 L CA -1.041 53.822 54.840 0.039 0.000 0.818 170 L CB 2.054 44.141 42.059 0.047 0.000 1.298 170 L HN 0.648 nan 8.230 nan 0.000 0.420 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683