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 3fo0_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI NRVEAEDLGV YYcFQGSHLP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 L N 3.009 124.206 121.223 -0.044 0.000 2.410 2 L HA 0.294 4.633 4.340 -0.001 0.000 0.273 2 L C -0.538 176.292 176.870 -0.066 0.000 1.152 2 L CA -0.281 54.510 54.840 -0.081 0.000 0.855 2 L CB 0.684 42.657 42.059 -0.143 0.000 1.129 2 L HN 0.289 nan 8.230 nan 0.000 0.463 3 V N 5.480 125.365 119.914 -0.049 0.000 2.483 3 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 3 V C 0.070 176.149 176.094 -0.025 0.000 1.035 3 V CA -0.765 61.519 62.300 -0.026 0.000 0.896 3 V CB 1.776 33.597 31.823 -0.004 0.000 0.986 3 V HN 0.603 nan 8.190 nan 0.000 0.447 4 M N 3.201 122.793 119.600 -0.014 0.000 2.114 4 M HA 0.398 4.878 4.480 -0.001 0.000 0.332 4 M C -0.278 176.048 176.300 0.043 0.000 1.014 4 M CA -0.277 55.022 55.300 -0.002 0.000 0.956 4 M CB 1.017 33.595 32.600 -0.037 0.000 1.551 4 M HN 0.525 nan 8.290 nan 0.000 0.427 5 T N 3.650 118.239 114.554 0.058 0.000 2.801 5 T HA 0.376 4.725 4.350 -0.001 0.000 0.306 5 T C 0.099 174.861 174.700 0.103 0.000 1.020 5 T CA -0.408 61.737 62.100 0.075 0.000 0.948 5 T CB 0.796 69.703 68.868 0.064 0.000 0.962 5 T HN 0.471 nan 8.240 nan 0.000 0.465 6 Q N 2.696 122.567 119.800 0.118 0.000 2.314 6 Q HA 0.488 4.828 4.340 -0.001 0.000 0.259 6 Q C 0.064 176.141 176.000 0.129 0.000 0.951 6 Q CA -0.571 55.324 55.803 0.153 0.000 0.909 6 Q CB 1.315 30.158 28.738 0.175 0.000 1.236 6 Q HN 0.775 nan 8.270 nan 0.000 0.444 7 T N -0.147 114.485 114.554 0.130 0.000 2.924 7 T HA 0.710 5.059 4.350 -0.001 0.000 0.291 7 T C -2.629 172.129 174.700 0.097 0.000 1.045 7 T CA -2.113 60.046 62.100 0.098 0.000 1.015 7 T CB 1.922 70.835 68.868 0.076 0.000 1.103 7 T HN 0.259 nan 8.240 nan 0.000 0.496 8 P HA 0.380 nan 4.420 nan 0.000 0.279 8 P C 0.821 178.162 177.300 0.069 0.000 1.276 8 P CA -0.841 62.297 63.100 0.062 0.000 0.801 8 P CB 1.113 32.842 31.700 0.048 0.000 1.127 9 L N -0.309 120.950 121.223 0.060 0.000 2.027 9 L HA -0.056 4.284 4.340 -0.001 0.000 0.206 9 L C 1.350 178.255 176.870 0.057 0.000 1.074 9 L CA 1.594 56.469 54.840 0.058 0.000 0.745 9 L CB -0.727 41.364 42.059 0.053 0.000 0.898 9 L HN 0.464 nan 8.230 nan 0.000 0.433 10 S N -0.433 115.302 115.700 0.057 0.000 2.500 10 S HA 0.598 5.068 4.470 -0.001 0.000 0.301 10 S C -0.838 173.799 174.600 0.062 0.000 1.092 10 S CA -0.695 57.543 58.200 0.064 0.000 1.030 10 S CB 2.510 65.747 63.200 0.063 0.000 1.031 10 S HN 0.035 nan 8.310 nan 0.000 0.483 11 L N 3.179 124.444 121.223 0.070 0.000 2.433 11 L HA 0.548 4.887 4.340 -0.001 0.000 0.256 11 L C -2.877 174.031 176.870 0.064 0.000 1.063 11 L CA -2.025 52.848 54.840 0.055 0.000 0.922 11 L CB 1.136 43.218 42.059 0.039 0.000 1.238 11 L HN 0.435 nan 8.230 nan 0.000 0.466 12 P HA 0.236 nan 4.420 nan 0.000 0.276 12 P C -1.089 176.243 177.300 0.054 0.000 1.235 12 P CA 0.047 63.195 63.100 0.081 0.000 0.772 12 P CB 1.569 33.323 31.700 0.090 0.000 0.871 13 V N 3.052 122.995 119.914 0.048 0.000 2.851 13 V HA 0.317 4.436 4.120 -0.001 0.000 0.307 13 V C -0.385 175.713 176.094 0.006 0.000 1.129 13 V CA -0.512 61.798 62.300 0.016 0.000 0.932 13 V CB 2.304 34.122 31.823 -0.008 0.000 1.024 13 V HN 0.475 nan 8.190 nan 0.000 0.426 14 S N 6.148 121.847 115.700 -0.002 0.000 2.572 14 S HA 0.441 4.911 4.470 -0.001 0.000 0.279 14 S C -0.001 174.577 174.600 -0.036 0.000 1.341 14 S CA -0.342 57.847 58.200 -0.018 0.000 1.043 14 S CB 0.577 63.771 63.200 -0.010 0.000 0.887 14 S HN 0.676 nan 8.310 nan 0.000 0.516 15 L N 2.475 123.668 121.223 -0.051 0.000 2.559 15 L HA 0.212 4.551 4.340 -0.001 0.000 0.274 15 L C 1.565 178.407 176.870 -0.047 0.000 1.205 15 L CA 0.652 55.460 54.840 -0.053 0.000 0.907 15 L CB -0.444 41.578 42.059 -0.060 0.000 1.153 15 L HN 1.091 nan 8.230 nan 0.000 0.490 16 G N 1.804 110.572 108.800 -0.053 0.000 2.217 16 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 16 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 16 G C 0.192 175.057 174.900 -0.058 0.000 0.990 16 G CA -0.047 45.021 45.100 -0.054 0.000 0.627 16 G HN 0.598 nan 8.290 nan 0.000 0.522 17 D N 0.201 120.567 120.400 -0.056 0.000 2.414 17 D HA 0.470 5.110 4.640 -0.001 0.000 0.251 17 D C 0.623 176.876 176.300 -0.080 0.000 1.252 17 D CA -0.029 53.937 54.000 -0.057 0.000 0.999 17 D CB 0.374 41.149 40.800 -0.042 0.000 1.093 17 D HN 0.314 nan 8.370 nan 0.000 0.515 18 Q N -0.338 119.415 119.800 -0.079 0.000 2.230 18 Q HA 0.597 4.936 4.340 -0.001 0.000 0.253 18 Q C -1.506 174.431 176.000 -0.104 0.000 0.919 18 Q CA -0.769 54.972 55.803 -0.104 0.000 0.908 18 Q CB 1.545 30.226 28.738 -0.094 0.000 1.245 18 Q HN 0.453 nan 8.270 nan 0.000 0.437 19 A N 2.327 125.061 122.820 -0.143 0.000 2.343 19 A HA 0.544 4.864 4.320 -0.001 0.000 0.316 19 A C -1.072 176.404 177.584 -0.180 0.000 1.104 19 A CA -0.478 51.472 52.037 -0.145 0.000 0.768 19 A CB 1.875 20.779 19.000 -0.160 0.000 1.213 19 A HN 0.525 nan 8.150 nan 0.000 0.456 20 S N 2.417 118.034 115.700 -0.140 0.000 2.552 20 S HA 0.699 5.169 4.470 -0.001 0.000 0.314 20 S C -0.774 173.756 174.600 -0.117 0.000 1.099 20 S CA -0.432 57.686 58.200 -0.137 0.000 1.070 20 S CB 0.025 63.174 63.200 -0.085 0.000 0.998 20 S HN 0.523 nan 8.310 nan 0.000 0.474 21 I N 3.233 123.701 120.570 -0.169 0.000 2.474 21 I HA 0.431 4.601 4.170 -0.001 0.000 0.294 21 I C 0.030 176.179 176.117 0.054 0.000 1.005 21 I CA -0.626 60.625 61.300 -0.081 0.000 1.113 21 I CB 2.158 40.060 38.000 -0.163 0.000 1.289 21 I HN 0.510 nan 8.210 nan 0.000 0.436 22 S N 5.094 120.904 115.700 0.183 0.000 2.454 22 S HA 0.485 4.955 4.470 -0.001 0.000 0.306 22 S C -1.028 173.787 174.600 0.359 0.000 1.100 22 S CA -0.449 57.901 58.200 0.249 0.000 1.087 22 S CB 1.198 64.483 63.200 0.143 0.000 1.019 22 S HN 0.754 nan 8.310 nan 0.000 0.480 23 c N 6.730 125.584 118.600 0.423 0.000 2.322 23 c HA 0.682 5.251 4.570 -0.001 0.000 0.324 23 c C -0.501 173.758 174.090 0.281 0.000 1.249 23 c CA -0.602 55.904 56.329 0.296 0.000 1.453 23 c CB -0.280 42.319 42.510 0.149 0.000 2.145 23 c HN 1.017 nan 8.230 nan 0.000 0.466 24 R N 3.855 124.466 120.500 0.184 0.000 2.562 24 R HA 0.623 4.963 4.340 -0.001 0.000 0.298 24 R C -0.353 176.017 176.300 0.117 0.000 0.961 24 R CA -0.161 56.034 56.100 0.158 0.000 0.881 24 R CB 2.085 32.444 30.300 0.097 0.000 1.159 24 R HN 0.842 nan 8.270 nan 0.000 0.450 25 S N -0.086 115.692 115.700 0.130 0.000 2.509 25 S HA 0.125 4.594 4.470 -0.001 0.000 0.297 25 S C 0.990 175.605 174.600 0.024 0.000 1.118 25 S CA -0.782 57.453 58.200 0.059 0.000 1.074 25 S CB 1.865 65.107 63.200 0.070 0.000 1.038 25 S HN 0.670 nan 8.310 nan 0.000 0.498 26 S N 1.502 117.195 115.700 -0.012 0.000 2.515 26 S HA 0.061 4.531 4.470 -0.001 0.000 0.231 26 S C 0.400 174.984 174.600 -0.028 0.000 0.987 26 S CA 0.145 58.336 58.200 -0.015 0.000 0.936 26 S CB -0.544 62.645 63.200 -0.019 0.000 0.766 26 S HN 0.822 nan 8.310 nan 0.000 0.528 27 Q N 0.040 119.808 119.800 -0.053 0.000 2.565 27 Q HA 0.517 4.857 4.340 -0.001 0.000 0.294 27 Q C -1.040 174.925 176.000 -0.058 0.000 1.005 27 Q CA -0.693 55.072 55.803 -0.064 0.000 0.771 27 Q CB 1.633 30.303 28.738 -0.115 0.000 1.486 27 Q HN 0.140 nan 8.270 nan 0.000 0.422 28 S N 0.737 116.420 115.700 -0.028 0.000 2.552 28 S HA 0.123 4.593 4.470 -0.001 0.000 0.289 28 S C 0.532 175.122 174.600 -0.016 0.000 1.304 28 S CA -0.112 58.101 58.200 0.022 0.000 1.063 28 S CB 0.021 63.251 63.200 0.051 0.000 0.848 28 S HN 0.545 nan 8.310 nan 0.000 0.499 29 I N 2.716 123.341 120.570 0.092 0.000 3.816 29 I HA 0.423 4.592 4.170 -0.001 0.000 0.334 29 I C -0.663 175.590 176.117 0.227 0.000 1.551 29 I CA -0.664 60.699 61.300 0.106 0.000 1.153 29 I CB 0.470 38.487 38.000 0.029 0.000 1.197 29 I HN 0.180 nan 8.210 nan 0.000 0.439 30 V N 3.111 123.153 119.914 0.213 0.000 2.427 30 V HA 0.128 4.248 4.120 -0.001 0.000 0.268 30 V C 0.721 176.956 176.094 0.235 0.000 1.046 30 V CA -0.207 62.209 62.300 0.194 0.000 0.970 30 V CB -0.050 31.853 31.823 0.133 0.000 1.001 30 V HN 0.406 nan 8.190 nan 0.000 0.476 31 H N 3.957 123.130 119.070 0.172 0.000 2.771 31 H HA 0.022 4.577 4.556 -0.001 0.000 0.364 31 H C 1.556 176.945 175.328 0.102 0.000 1.133 31 H CA 0.665 56.814 56.048 0.168 0.000 1.423 31 H CB 1.406 31.342 29.762 0.289 0.000 1.425 31 H HN 0.802 nan 8.280 nan 0.000 0.606 32 S N 2.520 118.086 115.700 -0.222 0.000 2.440 32 S HA -0.267 4.202 4.470 -0.001 0.000 0.240 32 S C 1.276 175.980 174.600 0.173 0.000 1.014 32 S CA 1.377 59.549 58.200 -0.047 0.000 0.980 32 S CB -0.319 62.782 63.200 -0.166 0.000 0.775 32 S HN 0.803 nan 8.310 nan 0.000 0.499 33 N N 1.161 120.147 118.700 0.477 0.000 2.398 33 N HA 0.269 5.008 4.740 -0.001 0.000 0.188 33 N C 1.262 176.871 175.510 0.166 0.000 1.122 33 N CA 0.738 53.958 53.050 0.283 0.000 0.866 33 N CB -0.410 38.223 38.487 0.242 0.000 0.970 33 N HN 0.558 nan 8.380 nan 0.000 0.462 34 G N -0.746 108.149 108.800 0.158 0.000 2.268 34 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.240 34 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.240 34 G C -0.110 174.811 174.900 0.036 0.000 1.010 34 G CA 0.021 45.171 45.100 0.084 0.000 0.618 34 G HN 0.492 nan 8.290 nan 0.000 0.516 35 N N 0.768 119.460 118.700 -0.013 0.000 2.503 35 N HA 0.525 5.265 4.740 -0.001 0.000 0.267 35 N C 0.072 175.435 175.510 -0.246 0.000 1.214 35 N CA 0.968 53.873 53.050 -0.241 0.000 0.959 35 N CB 1.366 39.500 38.487 -0.590 0.000 1.142 35 N HN 0.354 nan 8.380 nan 0.000 0.455 36 T N 1.219 115.598 114.554 -0.291 0.000 2.833 36 T HA 0.348 4.697 4.350 -0.001 0.000 0.297 36 T C -1.106 173.456 174.700 -0.230 0.000 1.015 36 T CA -0.572 61.453 62.100 -0.125 0.000 0.963 36 T CB -0.429 68.491 68.868 0.087 0.000 0.955 36 T HN 0.278 nan 8.240 nan 0.000 0.449 37 Y N 5.249 125.573 120.300 0.040 0.000 2.714 37 Y HA 0.505 5.055 4.550 -0.001 0.000 0.333 37 Y C 0.056 175.926 175.900 -0.050 0.000 1.220 37 Y CA -0.874 57.240 58.100 0.023 0.000 1.513 37 Y CB 0.256 38.742 38.460 0.044 0.000 1.435 37 Y HN 0.534 nan 8.280 nan 0.000 0.489 38 L N 2.619 123.820 121.223 -0.037 0.000 2.349 38 L HA 0.574 4.914 4.340 -0.001 0.000 0.278 38 L C -0.892 175.908 176.870 -0.116 0.000 0.996 38 L CA -0.387 54.325 54.840 -0.215 0.000 0.825 38 L CB 1.414 43.101 42.059 -0.621 0.000 1.243 38 L HN 0.362 nan 8.230 nan 0.000 0.412 39 E N 3.258 123.400 120.200 -0.097 0.000 2.244 39 E HA 0.496 4.845 4.350 -0.001 0.000 0.266 39 E C -1.870 174.568 176.600 -0.271 0.000 0.914 39 E CA -0.283 56.052 56.400 -0.108 0.000 0.794 39 E CB 1.563 31.203 29.700 -0.100 0.000 1.210 39 E HN 0.461 nan 8.360 nan 0.000 0.414 40 W N 1.288 122.489 121.300 -0.166 0.000 2.656 40 W HA 0.448 5.107 4.660 -0.001 0.000 0.327 40 W C -1.072 175.291 176.519 -0.260 0.000 1.041 40 W CA -0.439 56.884 57.345 -0.036 0.000 1.229 40 W CB 0.984 30.487 29.460 0.071 0.000 1.397 40 W HN 0.432 nan 8.180 nan 0.000 0.479 41 Y N 3.135 123.715 120.300 0.466 0.000 2.446 41 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 41 Y C -0.441 175.628 175.900 0.283 0.000 0.984 41 Y CA -1.321 56.958 58.100 0.299 0.000 1.058 41 Y CB 1.561 40.169 38.460 0.247 0.000 1.220 41 Y HN 0.126 nan 8.280 nan 0.000 0.455 42 L N 3.611 124.971 121.223 0.228 0.000 2.282 42 L HA 0.470 4.809 4.340 -0.001 0.000 0.288 42 L C -0.697 176.171 176.870 -0.004 0.000 1.033 42 L CA -0.636 54.151 54.840 -0.088 0.000 0.807 42 L CB 1.495 43.427 42.059 -0.212 0.000 1.209 42 L HN 0.751 nan 8.230 nan 0.000 0.423 43 Q N 4.721 124.505 119.800 -0.027 0.000 2.381 43 Q HA 0.376 4.716 4.340 -0.001 0.000 0.263 43 Q C -0.989 174.980 176.000 -0.052 0.000 1.030 43 Q CA -0.599 55.206 55.803 0.003 0.000 0.772 43 Q CB 0.987 29.777 28.738 0.087 0.000 1.232 43 Q HN 0.627 nan 8.270 nan 0.000 0.476 44 K N 3.721 124.090 120.400 -0.051 0.000 2.126 44 K HA 0.359 4.679 4.320 -0.001 0.000 0.257 44 K C -2.408 174.178 176.600 -0.023 0.000 1.007 44 K CA -1.820 54.441 56.287 -0.045 0.000 0.928 44 K CB 0.426 32.906 32.500 -0.033 0.000 1.013 44 K HN 0.448 nan 8.250 nan 0.000 0.473 45 P HA -0.080 nan 4.420 nan 0.000 0.261 45 P C 0.174 177.467 177.300 -0.012 0.000 1.183 45 P CA 0.943 64.036 63.100 -0.011 0.000 0.761 45 P CB 0.256 31.946 31.700 -0.016 0.000 0.785 46 G N 1.846 110.641 108.800 -0.009 0.000 2.249 46 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.273 46 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.273 46 G C -0.119 174.771 174.900 -0.016 0.000 1.036 46 G CA -0.083 45.010 45.100 -0.012 0.000 0.824 46 G HN 0.595 nan 8.290 nan 0.000 0.504 47 Q N -0.870 118.919 119.800 -0.018 0.000 2.456 47 Q HA 0.588 4.928 4.340 -0.001 0.000 0.283 47 Q C -0.213 175.769 176.000 -0.029 0.000 1.084 47 Q CA -0.723 55.067 55.803 -0.021 0.000 0.801 47 Q CB 1.829 30.558 28.738 -0.016 0.000 1.434 47 Q HN 0.236 nan 8.270 nan 0.000 0.419 48 S N 1.895 117.574 115.700 -0.034 0.000 2.593 48 S HA 0.284 4.753 4.470 -0.001 0.000 0.269 48 S C -2.316 172.257 174.600 -0.045 0.000 1.334 48 S CA -0.874 57.294 58.200 -0.053 0.000 1.015 48 S CB 0.060 63.227 63.200 -0.055 0.000 0.912 48 S HN 0.342 nan 8.310 nan 0.000 0.541 49 P HA 0.102 nan 4.420 nan 0.000 0.265 49 P C -0.717 176.607 177.300 0.040 0.000 1.187 49 P CA 0.020 63.100 63.100 -0.034 0.000 0.766 49 P CB 0.149 31.739 31.700 -0.183 0.000 0.820 50 K N 2.422 122.896 120.400 0.124 0.000 2.324 50 K HA 0.579 4.898 4.320 -0.001 0.000 0.253 50 K C -1.000 175.718 176.600 0.198 0.000 0.932 50 K CA -1.252 55.114 56.287 0.131 0.000 0.799 50 K CB 1.253 33.790 32.500 0.062 0.000 1.154 50 K HN 0.125 nan 8.250 nan 0.000 0.425 51 L N 4.388 125.657 121.223 0.076 0.000 2.360 51 L HA 0.171 4.511 4.340 -0.001 0.000 0.276 51 L C -0.176 176.638 176.870 -0.093 0.000 1.121 51 L CA 0.191 54.901 54.840 -0.217 0.000 0.845 51 L CB 0.283 42.033 42.059 -0.515 0.000 1.143 51 L HN 0.955 nan 8.230 nan 0.000 0.452 52 L N 5.089 126.255 121.223 -0.096 0.000 2.433 52 L HA 0.333 4.672 4.340 -0.001 0.000 0.200 52 L C -0.144 176.785 176.870 0.099 0.000 1.059 52 L CA -0.012 54.822 54.840 -0.009 0.000 0.835 52 L CB 0.165 42.166 42.059 -0.097 0.000 1.076 52 L HN 0.427 nan 8.230 nan 0.000 0.481 53 I N -0.084 120.546 120.570 0.101 0.000 2.582 53 I HA 0.301 4.471 4.170 -0.001 0.000 0.292 53 I C -1.153 175.051 176.117 0.146 0.000 1.066 53 I CA -0.679 60.708 61.300 0.144 0.000 1.053 53 I CB 1.672 39.823 38.000 0.253 0.000 1.241 53 I HN 0.032 nan 8.210 nan 0.000 0.421 54 Y N 2.276 122.616 120.300 0.065 0.000 2.545 54 Y HA 0.602 5.152 4.550 -0.001 0.000 0.348 54 Y C 0.251 176.185 175.900 0.056 0.000 1.002 54 Y CA -1.642 56.476 58.100 0.030 0.000 1.039 54 Y CB 1.333 39.806 38.460 0.022 0.000 1.271 54 Y HN 0.588 nan 8.280 nan 0.000 0.467 55 K N 2.612 123.108 120.400 0.161 0.000 3.257 55 K HA -0.231 4.089 4.320 -0.001 0.000 0.270 55 K C 0.190 176.773 176.600 -0.029 0.000 0.984 55 K CA 0.912 57.217 56.287 0.030 0.000 0.739 55 K CB -1.280 31.260 32.500 0.066 0.000 1.351 55 K HN 0.897 nan 8.250 nan 0.000 0.463 56 V N -3.536 116.386 119.914 0.013 0.000 0.516 56 V HA -0.466 3.654 4.120 -0.001 0.000 0.092 56 V C 1.047 177.219 176.094 0.129 0.000 2.243 56 V CA 2.580 64.947 62.300 0.113 0.000 3.573 56 V CB -1.418 30.520 31.823 0.191 0.000 0.862 56 V HN 0.854 nan 8.190 nan 0.000 0.902 57 S N -1.222 114.482 115.700 0.007 0.000 2.847 57 S HA 0.280 4.750 4.470 -0.001 0.000 0.254 57 S C 0.056 174.582 174.600 -0.124 0.000 1.039 57 S CA -0.016 58.176 58.200 -0.013 0.000 1.113 57 S CB 0.117 63.325 63.200 0.013 0.000 1.092 57 S HN 0.690 nan 8.310 nan 0.000 0.620 58 N N 2.591 121.093 118.700 -0.330 0.000 2.444 58 N HA 0.259 4.998 4.740 -0.001 0.000 0.271 58 N C -0.615 174.656 175.510 -0.398 0.000 1.069 58 N CA -0.245 52.501 53.050 -0.506 0.000 0.965 58 N CB 1.019 38.878 38.487 -1.047 0.000 1.092 58 N HN 0.310 nan 8.380 nan 0.000 0.476 59 R N 1.395 121.829 120.500 -0.110 0.000 2.442 59 R HA 0.123 4.462 4.340 -0.001 0.000 0.291 59 R C -0.013 176.428 176.300 0.235 0.000 1.069 59 R CA -0.303 55.832 56.100 0.058 0.000 1.022 59 R CB 0.437 30.776 30.300 0.065 0.000 0.976 59 R HN 0.411 nan 8.270 nan 0.000 0.443 60 F N 2.025 122.073 119.950 0.164 0.000 2.459 60 F HA 0.014 4.541 4.527 -0.000 0.000 0.346 60 F C 0.463 176.325 175.800 0.103 0.000 1.128 60 F CA -0.327 57.798 58.000 0.208 0.000 1.268 60 F CB 0.778 39.863 39.000 0.141 0.000 1.161 60 F HN 0.504 nan 8.300 nan 0.000 0.583 61 S N 3.182 118.479 115.700 -0.672 0.000 2.525 61 S HA 0.420 4.889 4.470 -0.001 0.000 0.285 61 S C 0.929 175.335 174.600 -0.323 0.000 1.283 61 S CA -0.064 57.871 58.200 -0.440 0.000 1.072 61 S CB 0.456 63.368 63.200 -0.481 0.000 0.867 61 S HN 1.780 nan 8.310 nan 0.000 0.492 62 G N 1.451 110.171 108.800 -0.132 0.000 2.213 62 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.236 62 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.236 62 G C 0.033 174.933 174.900 0.000 0.000 0.991 62 G CA -0.177 44.889 45.100 -0.056 0.000 0.629 62 G HN 1.179 nan 8.290 nan 0.000 0.517 63 V N 3.238 123.160 119.914 0.013 0.000 2.470 63 V HA 0.394 4.514 4.120 -0.001 0.000 0.276 63 V C -1.063 175.092 176.094 0.102 0.000 1.040 63 V CA -0.998 61.321 62.300 0.031 0.000 1.008 63 V CB 0.957 32.785 31.823 0.009 0.000 0.990 63 V HN 0.203 nan 8.190 nan 0.000 0.477 64 P HA 0.135 nan 4.420 nan 0.000 0.270 64 P C 0.382 177.820 177.300 0.230 0.000 1.223 64 P CA -0.285 62.937 63.100 0.203 0.000 0.785 64 P CB 0.601 32.447 31.700 0.244 0.000 0.923 65 D N 0.557 121.028 120.400 0.118 0.000 2.310 65 D HA -0.093 4.547 4.640 -0.001 0.000 0.212 65 D C 1.627 177.946 176.300 0.032 0.000 0.965 65 D CA 0.892 54.936 54.000 0.072 0.000 0.879 65 D CB -0.127 40.691 40.800 0.030 0.000 0.921 65 D HN 0.358 nan 8.370 nan 0.000 0.510 66 R N -0.412 120.079 120.500 -0.015 0.000 2.241 66 R HA -0.046 4.293 4.340 -0.001 0.000 0.224 66 R C 0.240 176.352 176.300 -0.313 0.000 1.101 66 R CA 0.384 56.369 56.100 -0.192 0.000 0.995 66 R CB -0.150 29.972 30.300 -0.297 0.000 0.870 66 R HN 0.121 nan 8.270 nan 0.000 0.463 67 F N 1.011 120.936 119.950 -0.043 0.000 2.391 67 F HA 0.179 4.706 4.527 -0.001 0.000 0.359 67 F C 0.383 176.136 175.800 -0.079 0.000 1.122 67 F CA -0.538 57.420 58.000 -0.070 0.000 1.120 67 F CB 1.420 40.403 39.000 -0.027 0.000 1.142 67 F HN -0.150 nan 8.300 nan 0.000 0.483 68 S N 1.853 117.565 115.700 0.020 0.000 2.571 68 S HA 0.833 5.302 4.470 -0.001 0.000 0.284 68 S C -0.492 174.067 174.600 -0.069 0.000 1.128 68 S CA -0.879 57.314 58.200 -0.011 0.000 0.970 68 S CB 1.527 64.712 63.200 -0.025 0.000 1.039 68 S HN 0.826 nan 8.310 nan 0.000 0.485 69 G N 1.296 110.081 108.800 -0.025 0.000 2.389 69 G HA2 0.681 4.640 3.960 -0.001 0.000 0.317 69 G HA3 0.681 4.640 3.960 -0.001 0.000 0.317 69 G C -0.321 174.630 174.900 0.085 0.000 1.137 69 G CA -0.415 44.698 45.100 0.021 0.000 0.870 69 G HN 1.477 nan 8.290 nan 0.000 0.496 70 S N -0.485 115.306 115.700 0.151 0.000 2.752 70 S HA 0.956 5.425 4.470 -0.001 0.000 0.284 70 S C 0.005 174.743 174.600 0.229 0.000 1.189 70 S CA -0.048 58.239 58.200 0.145 0.000 0.835 70 S CB 1.538 64.772 63.200 0.057 0.000 1.192 70 S HN 2.539 nan 8.310 nan 0.000 0.506 71 G N -0.190 108.672 108.800 0.103 0.000 2.462 71 G HA2 0.457 4.417 3.960 -0.001 0.000 0.685 71 G HA3 0.457 4.417 3.960 -0.001 0.000 0.685 71 G C -0.569 174.241 174.900 -0.150 0.000 1.295 71 G CA 0.152 45.205 45.100 -0.078 0.000 0.941 71 G HN 2.433 nan 8.290 nan 0.000 0.554 72 S N -1.538 113.834 115.700 -0.546 0.000 2.597 72 S HA 0.893 5.363 4.470 -0.001 0.000 0.274 72 S C 1.100 175.409 174.600 -0.484 0.000 1.132 72 S CA 0.714 58.716 58.200 -0.330 0.000 0.835 72 S CB 1.224 64.366 63.200 -0.098 0.000 1.092 72 S HN 3.145 nan 8.310 nan 0.000 0.457 73 G N 1.823 110.538 108.800 -0.142 0.000 2.889 73 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.308 73 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.308 73 G C 1.045 175.931 174.900 -0.025 0.000 1.248 73 G CA 1.761 46.825 45.100 -0.060 0.000 0.982 73 G HN 2.304 nan 8.290 nan 0.000 0.571 74 T N -2.706 111.750 114.554 -0.164 0.000 2.978 74 T HA 0.332 4.681 4.350 -0.001 0.000 0.248 74 T C 0.486 175.102 174.700 -0.141 0.000 1.018 74 T CA 1.250 63.338 62.100 -0.020 0.000 1.026 74 T CB 0.576 69.444 68.868 0.001 0.000 1.032 74 T HN 0.512 nan 8.240 nan 0.000 0.485 75 D N 0.766 120.912 120.400 -0.422 0.000 2.280 75 D HA 0.498 5.137 4.640 -0.001 0.000 0.243 75 D C -1.350 174.602 176.300 -0.581 0.000 1.129 75 D CA -0.405 53.416 54.000 -0.298 0.000 0.848 75 D CB 0.607 41.301 40.800 -0.176 0.000 1.107 75 D HN 0.254 nan 8.370 nan 0.000 0.471 76 F N 0.567 120.589 119.950 0.120 0.000 2.599 76 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 76 F C 0.349 176.322 175.800 0.287 0.000 1.076 76 F CA -0.702 57.417 58.000 0.199 0.000 0.937 76 F CB 2.388 41.527 39.000 0.231 0.000 1.282 76 F HN -0.056 nan 8.300 nan 0.000 0.460 77 T N 2.543 117.375 114.554 0.463 0.000 2.952 77 T HA 0.530 4.879 4.350 -0.001 0.000 0.305 77 T C -1.715 172.963 174.700 -0.036 0.000 1.064 77 T CA -0.471 61.751 62.100 0.205 0.000 1.008 77 T CB 1.901 70.810 68.868 0.068 0.000 1.078 77 T HN 0.519 nan 8.240 nan 0.000 0.459 78 L N 3.149 124.079 121.223 -0.488 0.000 2.296 78 L HA 0.654 4.994 4.340 -0.001 0.000 0.286 78 L C -0.811 175.785 176.870 -0.456 0.000 1.023 78 L CA -0.211 54.154 54.840 -0.791 0.000 0.812 78 L CB 0.753 41.803 42.059 -1.681 0.000 1.223 78 L HN 0.479 nan 8.230 nan 0.000 0.421 79 K N 6.777 126.986 120.400 -0.317 0.000 2.292 79 K HA 0.572 4.892 4.320 -0.001 0.000 0.257 79 K C -1.298 175.129 176.600 -0.288 0.000 0.940 79 K CA -0.513 55.623 56.287 -0.252 0.000 0.811 79 K CB 2.136 34.536 32.500 -0.168 0.000 1.120 79 K HN 0.549 nan 8.250 nan 0.000 0.428 80 I N 2.954 123.321 120.570 -0.339 0.000 2.390 80 I HA 0.198 4.368 4.170 -0.001 0.000 0.283 80 I C -0.308 175.607 176.117 -0.337 0.000 1.016 80 I CA -0.862 60.153 61.300 -0.476 0.000 1.151 80 I CB 1.120 38.768 38.000 -0.586 0.000 1.293 80 I HN 0.435 nan 8.210 nan 0.000 0.458 81 N N 6.514 125.033 118.700 -0.300 0.000 2.530 81 N HA 0.279 5.019 4.740 -0.001 0.000 0.277 81 N C -0.080 175.310 175.510 -0.199 0.000 1.168 81 N CA -0.469 52.460 53.050 -0.202 0.000 0.979 81 N CB 0.988 39.384 38.487 -0.152 0.000 1.141 81 N HN 0.475 nan 8.380 nan 0.000 0.459 82 R N -0.487 119.928 120.500 -0.140 0.000 3.059 82 R HA -0.140 4.200 4.340 -0.001 0.000 0.251 82 R C -0.516 175.705 176.300 -0.132 0.000 0.886 82 R CA -0.048 55.984 56.100 -0.113 0.000 0.634 82 R CB -1.829 28.416 30.300 -0.091 0.000 1.282 82 R HN 0.310 nan 8.270 nan 0.000 0.487 83 V N 1.480 121.314 119.914 -0.133 0.000 2.644 83 V HA -0.112 4.008 4.120 -0.001 0.000 0.305 83 V C 1.287 177.340 176.094 -0.069 0.000 1.053 83 V CA 1.019 63.249 62.300 -0.117 0.000 1.186 83 V CB 0.539 32.311 31.823 -0.086 0.000 0.895 83 V HN 0.355 nan 8.190 nan 0.000 0.490 84 E N 2.541 122.715 120.200 -0.043 0.000 2.222 84 E HA 0.566 4.916 4.350 -0.001 0.000 0.267 84 E C 1.065 177.667 176.600 0.003 0.000 0.963 84 E CA -0.170 56.221 56.400 -0.015 0.000 0.837 84 E CB 1.818 31.523 29.700 0.008 0.000 1.183 84 E HN 0.687 nan 8.360 nan 0.000 0.403 85 A N 2.330 125.144 122.820 -0.011 0.000 1.903 85 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 85 A C 1.835 179.424 177.584 0.009 0.000 1.191 85 A CA 2.349 54.375 52.037 -0.019 0.000 0.638 85 A CB -0.786 18.191 19.000 -0.039 0.000 0.823 85 A HN 0.832 nan 8.150 nan 0.000 0.451 86 E N -0.362 119.856 120.200 0.030 0.000 2.333 86 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 86 E C 0.375 177.037 176.600 0.103 0.000 1.007 86 E CA 1.239 57.670 56.400 0.053 0.000 0.845 86 E CB -0.384 29.351 29.700 0.058 0.000 0.766 86 E HN 0.518 nan 8.360 nan 0.000 0.507 87 D N 1.006 121.496 120.400 0.149 0.000 2.363 87 D HA -0.001 4.638 4.640 -0.001 0.000 0.226 87 D C 0.618 177.059 176.300 0.235 0.000 1.020 87 D CA 0.167 54.333 54.000 0.276 0.000 0.892 87 D CB -0.150 40.815 40.800 0.276 0.000 0.900 87 D HN 0.275 nan 8.370 nan 0.000 0.531 88 L N 0.368 121.659 121.223 0.114 0.000 2.453 88 L HA 0.436 4.776 4.340 -0.001 0.000 0.272 88 L C 0.604 177.481 176.870 0.012 0.000 1.182 88 L CA 0.820 55.705 54.840 0.074 0.000 0.858 88 L CB 0.595 42.665 42.059 0.017 0.000 1.120 88 L HN 0.136 nan 8.230 nan 0.000 0.474 89 G N 2.914 111.714 108.800 0.001 0.000 2.356 89 G HA2 0.269 4.228 3.960 -0.001 0.000 0.266 89 G HA3 0.269 4.228 3.960 -0.001 0.000 0.266 89 G C -1.771 173.060 174.900 -0.115 0.000 1.312 89 G CA -0.381 44.667 45.100 -0.085 0.000 0.922 89 G HN 0.708 nan 8.290 nan 0.000 0.480 90 V N 0.936 120.738 119.914 -0.186 0.000 2.409 90 V HA 0.580 4.699 4.120 -0.001 0.000 0.291 90 V C -0.985 174.924 176.094 -0.309 0.000 1.020 90 V CA -0.683 61.503 62.300 -0.191 0.000 0.848 90 V CB 0.922 32.641 31.823 -0.174 0.000 0.990 90 V HN 0.576 nan 8.190 nan 0.000 0.430 91 Y N 4.011 124.265 120.300 -0.077 0.000 2.308 91 Y HA 0.615 5.165 4.550 -0.000 0.000 0.329 91 Y C -0.380 175.492 175.900 -0.047 0.000 1.111 91 Y CA -0.410 57.752 58.100 0.103 0.000 1.179 91 Y CB 1.098 39.691 38.460 0.222 0.000 1.201 91 Y HN 0.535 nan 8.280 nan 0.000 0.483 92 Y N 1.613 122.223 120.300 0.517 0.000 2.391 92 Y HA 0.461 5.010 4.550 -0.001 0.000 0.341 92 Y C 0.168 176.303 175.900 0.391 0.000 0.965 92 Y CA -1.516 56.844 58.100 0.433 0.000 1.067 92 Y CB 1.141 39.820 38.460 0.364 0.000 1.199 92 Y HN 0.776 nan 8.280 nan 0.000 0.450 93 c N 1.327 120.023 118.600 0.159 0.000 2.480 93 c HA 0.775 5.345 4.570 -0.001 0.000 0.358 93 c C -0.504 173.640 174.090 0.090 0.000 1.309 93 c CA -1.030 55.065 56.329 -0.389 0.000 2.465 93 c CB 0.266 42.157 42.510 -1.031 0.000 2.379 93 c HN 0.804 nan 8.230 nan 0.000 0.642 94 F N 1.245 121.031 119.950 -0.273 0.000 2.596 94 F HA 0.459 4.985 4.527 -0.001 0.000 0.311 94 F C -0.757 174.861 175.800 -0.303 0.000 1.116 94 F CA -0.290 57.524 58.000 -0.309 0.000 0.957 94 F CB 1.467 40.328 39.000 -0.231 0.000 1.250 94 F HN 0.827 nan 8.300 nan 0.000 0.444 95 Q N 3.889 123.251 119.800 -0.730 0.000 2.331 95 Q HA 0.538 4.878 4.340 -0.001 0.000 0.267 95 Q C -0.724 174.923 176.000 -0.589 0.000 1.006 95 Q CA -0.334 55.181 55.803 -0.479 0.000 0.818 95 Q CB 1.769 30.272 28.738 -0.392 0.000 1.276 95 Q HN 0.995 nan 8.270 nan 0.000 0.450 96 G N 2.091 110.787 108.800 -0.174 0.000 3.829 96 G HA2 0.090 4.049 3.960 -0.001 0.000 0.279 96 G HA3 0.090 4.049 3.960 -0.001 0.000 0.279 96 G C 0.549 175.461 174.900 0.019 0.000 1.008 96 G CA 0.011 45.060 45.100 -0.085 0.000 0.840 96 G HN 0.587 nan 8.290 nan 0.000 0.474 97 S N 0.141 115.949 115.700 0.180 0.000 2.446 97 S HA 0.104 4.573 4.470 -0.001 0.000 0.225 97 S C 0.331 175.099 174.600 0.279 0.000 1.016 97 S CA 0.458 58.890 58.200 0.386 0.000 0.943 97 S CB 0.035 63.560 63.200 0.541 0.000 0.786 97 S HN 0.499 nan 8.310 nan 0.000 0.508 98 H N -0.338 118.731 119.070 -0.001 0.000 2.529 98 H HA 0.481 5.037 4.556 -0.001 0.000 0.348 98 H C -0.679 174.607 175.328 -0.071 0.000 1.079 98 H CA -0.643 55.386 56.048 -0.032 0.000 1.198 98 H CB 0.779 30.516 29.762 -0.043 0.000 1.521 98 H HN 0.048 nan 8.280 nan 0.000 0.514 99 L N 5.130 126.362 121.223 0.014 0.000 2.360 99 L HA 0.302 4.641 4.340 -0.001 0.000 0.276 99 L C -1.715 175.155 176.870 0.000 0.000 1.121 99 L CA -1.702 53.130 54.840 -0.015 0.000 0.845 99 L CB 0.457 42.499 42.059 -0.027 0.000 1.143 99 L HN 0.517 nan 8.230 nan 0.000 0.452 100 P HA 0.404 nan 4.420 nan 0.000 0.286 100 P C -2.666 174.567 177.300 -0.112 0.000 1.261 100 P CA -1.915 61.153 63.100 -0.052 0.000 0.821 100 P CB 0.378 32.054 31.700 -0.041 0.000 1.013 101 P HA 0.169 nan 4.420 nan 0.000 0.272 101 P C -0.472 176.543 177.300 -0.475 0.000 1.223 101 P CA 0.180 63.032 63.100 -0.414 0.000 0.784 101 P CB 0.333 31.739 31.700 -0.490 0.000 0.923 102 T N -1.270 112.888 114.554 -0.660 0.000 2.916 102 T HA 0.630 4.979 4.350 -0.001 0.000 0.305 102 T C -0.562 173.810 174.700 -0.546 0.000 1.119 102 T CA -0.646 61.199 62.100 -0.425 0.000 1.008 102 T CB 0.562 69.321 68.868 -0.181 0.000 1.129 102 T HN 0.009 nan 8.240 nan 0.000 0.480 103 F N 1.107 120.999 119.950 -0.098 0.000 2.375 103 F HA 0.619 5.146 4.527 0.000 0.000 0.333 103 F C 1.568 177.399 175.800 0.051 0.000 1.104 103 F CA 0.062 58.092 58.000 0.051 0.000 1.149 103 F CB 0.824 39.880 39.000 0.093 0.000 1.190 103 F HN 1.005 nan 8.300 nan 0.000 0.533 104 G N 0.515 109.497 108.800 0.303 0.000 2.653 104 G HA2 0.334 4.293 3.960 -0.001 0.000 0.265 104 G HA3 0.334 4.293 3.960 -0.001 0.000 0.265 104 G C 1.085 176.179 174.900 0.323 0.000 1.237 104 G CA -0.244 44.993 45.100 0.229 0.000 0.946 104 G HN 0.904 nan 8.290 nan 0.000 0.522 105 G N -1.334 107.600 108.800 0.224 0.000 2.443 105 G HA2 0.425 4.384 3.960 -0.001 0.000 0.219 105 G HA3 0.425 4.384 3.960 -0.001 0.000 0.219 105 G C 1.011 176.041 174.900 0.216 0.000 1.131 105 G CA 1.064 46.289 45.100 0.207 0.000 0.775 105 G HN 2.066 nan 8.290 nan 0.000 0.547 106 G N -2.133 106.724 108.800 0.095 0.000 2.784 106 G HA2 0.201 4.160 3.960 -0.001 0.000 0.686 106 G HA3 0.201 4.160 3.960 -0.001 0.000 0.686 106 G C -0.615 174.226 174.900 -0.099 0.000 1.156 106 G CA -0.343 44.558 45.100 -0.332 0.000 0.757 106 G HN 0.602 nan 8.290 nan 0.000 0.642 107 T N 2.278 116.795 114.554 -0.061 0.000 2.809 107 T HA 0.529 4.879 4.350 -0.001 0.000 0.284 107 T C 0.201 174.953 174.700 0.087 0.000 0.992 107 T CA -0.605 61.534 62.100 0.065 0.000 0.957 107 T CB 1.663 70.619 68.868 0.146 0.000 0.942 107 T HN 0.689 nan 8.240 nan 0.000 0.439 108 K N 3.588 124.031 120.400 0.072 0.000 2.262 108 K HA 0.409 4.728 4.320 -0.001 0.000 0.282 108 K C -0.725 175.956 176.600 0.134 0.000 1.066 108 K CA -0.737 55.603 56.287 0.089 0.000 0.901 108 K CB 0.524 33.063 32.500 0.066 0.000 1.089 108 K HN 0.388 nan 8.250 nan 0.000 0.476 109 L N 5.529 126.866 121.223 0.191 0.000 2.295 109 L HA 0.173 4.513 4.340 -0.001 0.000 0.288 109 L C -0.578 176.375 176.870 0.139 0.000 1.079 109 L CA 0.276 55.226 54.840 0.185 0.000 0.830 109 L CB 0.595 42.838 42.059 0.307 0.000 1.200 109 L HN 0.611 nan 8.230 nan 0.000 0.438 110 E N 5.529 125.805 120.200 0.127 0.000 2.266 110 E HA 0.337 4.686 4.350 -0.001 0.000 0.277 110 E C -0.730 175.939 176.600 0.114 0.000 1.018 110 E CA -0.895 55.592 56.400 0.144 0.000 0.840 110 E CB 1.850 31.668 29.700 0.196 0.000 1.082 110 E HN 0.362 nan 8.360 nan 0.000 0.395 111 I N 2.301 122.921 120.570 0.083 0.000 2.365 111 I HA 0.145 4.314 4.170 -0.001 0.000 0.291 111 I C 0.223 176.322 176.117 -0.030 0.000 1.004 111 I CA -0.577 60.725 61.300 0.004 0.000 1.311 111 I CB 0.730 38.689 38.000 -0.067 0.000 1.401 111 I HN 0.350 nan 8.210 nan 0.000 0.491 112 K N 7.012 127.391 120.400 -0.035 0.000 2.268 112 K HA 0.385 4.705 4.320 -0.001 0.000 0.276 112 K C 0.036 176.518 176.600 -0.197 0.000 1.080 112 K CA -0.490 55.769 56.287 -0.047 0.000 0.910 112 K CB 1.118 33.662 32.500 0.074 0.000 1.163 112 K HN 0.595 nan 8.250 nan 0.000 0.465 113 R N -0.091 120.103 120.500 -0.510 0.000 2.944 113 R HA 0.430 4.769 4.340 -0.001 0.000 0.233 113 R C -0.218 175.976 176.300 -0.177 0.000 1.346 113 R CA -0.926 54.957 56.100 -0.361 0.000 1.082 113 R CB 0.089 30.134 30.300 -0.427 0.000 1.434 113 R HN 0.366 nan 8.270 nan 0.000 0.510 114 T N -1.192 113.330 114.554 -0.053 0.000 2.898 114 T HA 0.211 4.560 4.350 -0.001 0.000 0.301 114 T C 0.626 175.445 174.700 0.198 0.000 1.049 114 T CA -0.859 61.286 62.100 0.075 0.000 1.095 114 T CB 0.848 69.747 68.868 0.052 0.000 0.976 114 T HN 0.296 nan 8.240 nan 0.000 0.539 115 V N 1.883 121.949 119.914 0.253 0.000 2.694 115 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 115 V C 0.749 176.988 176.094 0.243 0.000 1.054 115 V CA 0.417 62.902 62.300 0.309 0.000 1.161 115 V CB -0.196 31.760 31.823 0.220 0.000 0.916 115 V HN 1.273 nan 8.190 nan 0.000 0.490 116 A N 4.548 127.536 122.820 0.280 0.000 2.408 116 A HA 0.818 5.138 4.320 -0.001 0.000 0.295 116 A C -0.146 177.491 177.584 0.089 0.000 1.040 116 A CA -0.142 51.999 52.037 0.174 0.000 0.707 116 A CB 1.339 20.443 19.000 0.173 0.000 1.235 116 A HN 1.347 nan 8.150 nan 0.000 0.418 117 A N 4.065 126.895 122.820 0.016 0.000 2.371 117 A HA 0.739 5.059 4.320 -0.001 0.000 0.257 117 A C -2.211 175.315 177.584 -0.097 0.000 1.089 117 A CA -1.256 50.709 52.037 -0.120 0.000 0.794 117 A CB -0.238 18.733 19.000 -0.048 0.000 1.029 117 A HN 0.602 nan 8.150 nan 0.000 0.488 118 P HA 0.235 nan 4.420 nan 0.000 0.277 118 P C -0.673 176.600 177.300 -0.045 0.000 1.240 118 P CA -0.236 62.836 63.100 -0.047 0.000 0.798 118 P CB 1.040 32.597 31.700 -0.239 0.000 0.979 119 S N 0.630 116.351 115.700 0.035 0.000 2.499 119 S HA 0.381 4.851 4.470 -0.001 0.000 0.279 119 S C 0.182 174.713 174.600 -0.115 0.000 1.219 119 S CA -0.708 57.453 58.200 -0.065 0.000 1.062 119 S CB 0.745 63.973 63.200 0.047 0.000 0.978 119 S HN 0.234 nan 8.310 nan 0.000 0.489 120 V N 3.855 123.561 119.914 -0.347 0.000 2.435 120 V HA 0.581 4.701 4.120 -0.001 0.000 0.290 120 V C -0.912 174.838 176.094 -0.573 0.000 1.030 120 V CA -0.536 61.597 62.300 -0.278 0.000 0.881 120 V CB 0.506 32.206 31.823 -0.205 0.000 0.983 120 V HN 0.790 nan 8.190 nan 0.000 0.445 121 F N 4.192 124.104 119.950 -0.064 0.000 2.565 121 F HA 0.667 5.194 4.527 -0.001 0.000 0.313 121 F C -0.230 175.434 175.800 -0.225 0.000 1.091 121 F CA -0.656 57.226 58.000 -0.196 0.000 0.915 121 F CB 1.950 40.795 39.000 -0.259 0.000 1.208 121 F HN 0.303 nan 8.300 nan 0.000 0.453 122 I N 2.587 123.067 120.570 -0.150 0.000 2.509 122 I HA 0.580 4.750 4.170 -0.001 0.000 0.293 122 I C -1.696 174.259 176.117 -0.270 0.000 1.020 122 I CA -0.671 60.627 61.300 -0.003 0.000 1.088 122 I CB 1.311 39.450 38.000 0.232 0.000 1.267 122 I HN 0.439 nan 8.210 nan 0.000 0.430 123 F N 7.331 127.388 119.950 0.178 0.000 2.493 123 F HA 0.563 5.090 4.527 0.000 0.000 0.329 123 F C -2.273 173.455 175.800 -0.120 0.000 1.126 123 F CA -2.342 55.653 58.000 -0.007 0.000 0.937 123 F CB 1.239 40.245 39.000 0.010 0.000 1.146 123 F HN 0.249 nan 8.300 nan 0.000 0.442 124 P HA 0.233 nan 4.420 nan 0.000 0.274 124 P C -2.580 174.622 177.300 -0.163 0.000 1.237 124 P CA -1.415 61.407 63.100 -0.463 0.000 0.793 124 P CB -0.023 31.207 31.700 -0.783 0.000 0.977 125 P HA -0.003 nan 4.420 nan 0.000 0.265 125 P C 0.006 177.223 177.300 -0.137 0.000 1.187 125 P CA 0.285 63.246 63.100 -0.232 0.000 0.766 125 P CB 0.014 31.434 31.700 -0.466 0.000 0.820 126 S N 0.740 116.376 115.700 -0.106 0.000 2.585 126 S HA 0.095 4.565 4.470 -0.001 0.000 0.273 126 S C 0.819 175.387 174.600 -0.055 0.000 1.339 126 S CA -0.285 57.874 58.200 -0.068 0.000 1.028 126 S CB 0.620 63.782 63.200 -0.064 0.000 0.906 126 S HN 0.315 nan 8.310 nan 0.000 0.528 127 D N 0.994 121.378 120.400 -0.028 0.000 2.218 127 D HA -0.074 4.565 4.640 -0.001 0.000 0.204 127 D C 1.798 178.087 176.300 -0.018 0.000 0.976 127 D CA 1.413 55.407 54.000 -0.011 0.000 0.853 127 D CB -0.022 40.779 40.800 0.002 0.000 0.939 127 D HN 0.804 nan 8.370 nan 0.000 0.481 128 E N -0.083 120.101 120.200 -0.027 0.000 2.106 128 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 128 E C 1.947 178.525 176.600 -0.036 0.000 0.984 128 E CA 0.520 56.903 56.400 -0.028 0.000 0.806 128 E CB -0.061 29.620 29.700 -0.031 0.000 0.750 128 E HN 0.377 nan 8.360 nan 0.000 0.458 129 Q N 0.678 120.447 119.800 -0.052 0.000 2.083 129 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 129 Q C 2.330 178.293 176.000 -0.061 0.000 0.969 129 Q CA 0.729 56.493 55.803 -0.065 0.000 0.838 129 Q CB 0.093 28.775 28.738 -0.093 0.000 0.900 129 Q HN 0.301 nan 8.270 nan 0.000 0.436 130 L N 0.503 121.691 121.223 -0.058 0.000 2.083 130 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 130 L C 1.632 178.498 176.870 -0.007 0.000 1.083 130 L CA 1.170 55.992 54.840 -0.030 0.000 0.752 130 L CB -0.232 41.830 42.059 0.006 0.000 0.899 130 L HN 0.001 nan 8.230 nan 0.000 0.433 131 K N 0.069 120.464 120.400 -0.008 0.000 2.836 131 K HA 0.025 4.345 4.320 -0.001 0.000 0.236 131 K C 0.927 177.522 176.600 -0.009 0.000 1.015 131 K CA 0.544 56.829 56.287 -0.003 0.000 1.194 131 K CB -0.019 32.480 32.500 -0.002 0.000 1.002 131 K HN 0.351 nan 8.250 nan 0.000 0.479 132 S N -2.896 112.796 115.700 -0.014 0.000 2.760 132 S HA 0.190 4.659 4.470 -0.001 0.000 0.263 132 S C 0.919 175.510 174.600 -0.014 0.000 1.007 132 S CA 0.001 58.192 58.200 -0.014 0.000 1.358 132 S CB 0.876 64.065 63.200 -0.020 0.000 1.228 132 S HN 0.312 nan 8.310 nan 0.000 0.684 133 G N 0.531 109.323 108.800 -0.013 0.000 2.138 133 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.193 133 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.193 133 G C -0.063 174.826 174.900 -0.018 0.000 0.998 133 G CA -0.002 45.093 45.100 -0.008 0.000 0.668 133 G HN 0.859 nan 8.290 nan 0.000 0.516 134 T N -0.082 114.448 114.554 -0.040 0.000 2.952 134 T HA 0.731 5.080 4.350 -0.001 0.000 0.305 134 T C -0.239 174.387 174.700 -0.122 0.000 1.064 134 T CA 0.296 62.358 62.100 -0.063 0.000 1.008 134 T CB 2.002 70.836 68.868 -0.056 0.000 1.078 134 T HN 1.494 nan 8.240 nan 0.000 0.459 135 A N 2.085 124.800 122.820 -0.175 0.000 2.258 135 A HA 0.717 5.037 4.320 -0.001 0.000 0.316 135 A C 0.011 177.420 177.584 -0.292 0.000 1.279 135 A CA -0.611 51.215 52.037 -0.351 0.000 0.876 135 A CB 0.581 19.199 19.000 -0.638 0.000 1.170 135 A HN 0.641 nan 8.150 nan 0.000 0.520 136 S N 1.689 117.234 115.700 -0.257 0.000 2.448 136 S HA 0.437 4.907 4.470 -0.001 0.000 0.320 136 S C -0.174 174.316 174.600 -0.183 0.000 1.071 136 S CA -0.430 57.654 58.200 -0.193 0.000 1.113 136 S CB 0.916 64.044 63.200 -0.120 0.000 0.972 136 S HN 0.567 nan 8.310 nan 0.000 0.465 137 V N 4.498 124.286 119.914 -0.211 0.000 2.406 137 V HA 0.407 4.527 4.120 -0.001 0.000 0.272 137 V C 0.079 176.228 176.094 0.092 0.000 1.043 137 V CA -0.637 61.618 62.300 -0.075 0.000 0.915 137 V CB 1.062 32.784 31.823 -0.168 0.000 0.988 137 V HN 0.568 nan 8.190 nan 0.000 0.466 138 V N 4.318 124.429 119.914 0.329 0.000 2.483 138 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 138 V C -0.099 176.387 176.094 0.653 0.000 1.035 138 V CA -0.422 62.145 62.300 0.444 0.000 0.896 138 V CB 1.807 33.795 31.823 0.275 0.000 0.986 138 V HN 1.035 nan 8.190 nan 0.000 0.447 139 c N 6.895 125.856 118.600 0.601 0.000 2.369 139 c HA 0.799 5.368 4.570 -0.001 0.000 0.322 139 c C -0.703 173.570 174.090 0.305 0.000 1.258 139 c CA -0.654 55.897 56.329 0.370 0.000 1.487 139 c CB 0.462 42.981 42.510 0.015 0.000 2.165 139 c HN 0.864 nan 8.230 nan 0.000 0.483 140 L N 6.608 128.027 121.223 0.326 0.000 2.333 140 L HA 0.788 5.127 4.340 -0.001 0.000 0.280 140 L C -1.341 175.697 176.870 0.280 0.000 1.004 140 L CA -0.142 54.900 54.840 0.337 0.000 0.820 140 L CB 1.383 43.715 42.059 0.456 0.000 1.247 140 L HN 0.619 nan 8.230 nan 0.000 0.416 141 L N 5.236 126.603 121.223 0.239 0.000 2.294 141 L HA 0.517 4.857 4.340 -0.001 0.000 0.283 141 L C -0.409 176.691 176.870 0.383 0.000 1.015 141 L CA -0.034 54.928 54.840 0.204 0.000 0.831 141 L CB 1.050 43.124 42.059 0.025 0.000 1.217 141 L HN 0.601 nan 8.230 nan 0.000 0.420 142 N N 3.095 122.012 118.700 0.362 0.000 2.421 142 N HA 0.360 5.100 4.740 -0.001 0.000 0.285 142 N C -0.764 174.938 175.510 0.320 0.000 1.027 142 N CA -0.306 52.945 53.050 0.335 0.000 0.918 142 N CB 0.803 39.487 38.487 0.328 0.000 1.152 142 N HN 0.387 nan 8.380 nan 0.000 0.485 143 N N 1.773 120.604 118.700 0.218 0.000 2.586 143 N HA -0.232 4.508 4.740 -0.001 0.000 0.282 143 N C -1.292 174.338 175.510 0.200 0.000 1.171 143 N CA 0.901 54.024 53.050 0.122 0.000 0.733 143 N CB -1.435 37.111 38.487 0.098 0.000 0.910 143 N HN 0.465 nan 8.380 nan 0.000 0.548 144 F N -0.953 119.064 119.950 0.111 0.000 2.611 144 F HA 0.836 5.362 4.527 -0.002 0.000 0.324 144 F C -0.680 175.296 175.800 0.292 0.000 1.061 144 F CA -1.411 56.631 58.000 0.071 0.000 0.954 144 F CB 1.446 40.358 39.000 -0.147 0.000 1.301 144 F HN 0.081 nan 8.300 nan 0.000 0.482 145 Y N 2.451 122.957 120.300 0.343 0.000 2.513 145 Y HA 0.583 5.132 4.550 -0.001 0.000 0.340 145 Y C -2.876 173.323 175.900 0.497 0.000 1.055 145 Y CA -2.300 56.026 58.100 0.378 0.000 1.020 145 Y CB 2.645 41.234 38.460 0.216 0.000 1.301 145 Y HN 0.526 nan 8.280 nan 0.000 0.453 146 P HA 0.207 nan 4.420 nan 0.000 0.297 146 P C -0.026 177.162 177.300 -0.186 0.000 1.303 146 P CA -0.040 62.483 63.100 -0.961 0.000 0.753 146 P CB 1.196 32.471 31.700 -0.709 0.000 1.281 147 R N -0.475 119.776 120.500 -0.415 0.000 2.115 147 R HA -0.063 4.276 4.340 -0.001 0.000 0.226 147 R C 0.240 176.542 176.300 0.004 0.000 1.100 147 R CA 0.960 56.804 56.100 -0.427 0.000 0.980 147 R CB -0.407 29.300 30.300 -0.989 0.000 0.875 147 R HN 0.418 nan 8.270 nan 0.000 0.445 148 E N 0.363 120.501 120.200 -0.103 0.000 2.415 148 E HA 0.231 4.581 4.350 -0.001 0.000 0.260 148 E C -1.155 175.388 176.600 -0.095 0.000 1.016 148 E CA 0.716 57.058 56.400 -0.096 0.000 0.924 148 E CB 1.407 31.020 29.700 -0.145 0.000 0.961 148 E HN 0.396 nan 8.360 nan 0.000 0.459 149 A N 3.729 126.509 122.820 -0.066 0.000 2.532 149 A HA 0.404 4.723 4.320 -0.001 0.000 0.296 149 A C -1.048 176.479 177.584 -0.096 0.000 1.058 149 A CA -0.871 51.099 52.037 -0.111 0.000 0.729 149 A CB 1.123 19.986 19.000 -0.228 0.000 1.285 149 A HN 0.411 nan 8.150 nan 0.000 0.396 150 K N 2.280 122.617 120.400 -0.104 0.000 2.240 150 K HA 0.617 4.937 4.320 -0.001 0.000 0.271 150 K C -1.333 175.200 176.600 -0.111 0.000 1.018 150 K CA -0.318 55.918 56.287 -0.086 0.000 0.874 150 K CB 1.136 33.591 32.500 -0.076 0.000 1.098 150 K HN 0.460 nan 8.250 nan 0.000 0.458 151 V N 5.414 125.265 119.914 -0.106 0.000 2.378 151 V HA 0.255 4.375 4.120 -0.001 0.000 0.288 151 V C -0.505 175.486 176.094 -0.171 0.000 1.016 151 V CA -0.765 61.430 62.300 -0.174 0.000 0.840 151 V CB 1.426 33.145 31.823 -0.173 0.000 0.994 151 V HN 0.779 nan 8.190 nan 0.000 0.431 152 Q N 3.229 122.900 119.800 -0.215 0.000 2.337 152 Q HA 0.425 4.764 4.340 -0.001 0.000 0.266 152 Q C -1.465 174.410 176.000 -0.209 0.000 1.023 152 Q CA -0.508 55.218 55.803 -0.129 0.000 0.829 152 Q CB 2.919 31.619 28.738 -0.062 0.000 1.306 152 Q HN 0.711 nan 8.270 nan 0.000 0.449 153 W N 2.181 123.492 121.300 0.019 0.000 2.390 153 W HA 0.359 5.019 4.660 0.001 0.000 0.312 153 W C 0.043 176.560 176.519 -0.004 0.000 1.123 153 W CA -0.451 56.912 57.345 0.030 0.000 1.202 153 W CB 1.148 30.645 29.460 0.061 0.000 1.251 153 W HN 0.191 nan 8.180 nan 0.000 0.511 154 K N 2.730 123.270 120.400 0.233 0.000 2.413 154 K HA 0.533 4.852 4.320 -0.001 0.000 0.257 154 K C -1.233 175.374 176.600 0.012 0.000 0.946 154 K CA -0.959 55.374 56.287 0.077 0.000 0.823 154 K CB 2.282 34.782 32.500 0.001 0.000 1.109 154 K HN 0.139 nan 8.250 nan 0.000 0.427 155 V N 3.784 123.635 119.914 -0.106 0.000 2.293 155 V HA 0.082 4.202 4.120 -0.001 0.000 0.275 155 V C -0.219 175.647 176.094 -0.379 0.000 1.021 155 V CA -0.447 61.646 62.300 -0.344 0.000 0.815 155 V CB 0.824 32.444 31.823 -0.337 0.000 1.025 155 V HN 0.875 nan 8.190 nan 0.000 0.448 156 D N 4.232 124.410 120.400 -0.370 0.000 2.837 156 D HA -0.200 4.440 4.640 -0.001 0.000 0.230 156 D C 1.020 177.219 176.300 -0.168 0.000 1.152 156 D CA 1.205 55.055 54.000 -0.250 0.000 0.736 156 D CB -0.830 39.824 40.800 -0.243 0.000 1.084 156 D HN 0.822 nan 8.370 nan 0.000 0.429 157 N N -2.879 115.735 118.700 -0.142 0.000 2.965 157 N HA -0.218 4.521 4.740 -0.001 0.000 0.232 157 N C 0.141 175.601 175.510 -0.084 0.000 0.913 157 N CA 1.287 54.281 53.050 -0.093 0.000 0.981 157 N CB -1.266 37.176 38.487 -0.075 0.000 1.077 157 N HN 0.561 nan 8.380 nan 0.000 0.589 158 A N 0.967 123.718 122.820 -0.115 0.000 2.396 158 A HA 0.419 4.739 4.320 -0.001 0.000 0.279 158 A C 0.494 178.048 177.584 -0.051 0.000 1.165 158 A CA -0.233 51.748 52.037 -0.094 0.000 0.824 158 A CB 0.221 19.137 19.000 -0.140 0.000 1.100 158 A HN 0.248 nan 8.150 nan 0.000 0.516 159 L N 3.175 124.386 121.223 -0.020 0.000 2.477 159 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 159 L C 0.349 177.239 176.870 0.034 0.000 1.157 159 L CA 0.842 55.692 54.840 0.017 0.000 0.889 159 L CB 0.271 42.335 42.059 0.008 0.000 1.158 159 L HN 0.668 nan 8.230 nan 0.000 0.473 160 Q N 3.094 122.945 119.800 0.085 0.000 2.260 160 Q HA 0.576 4.916 4.340 -0.001 0.000 0.242 160 Q C -0.354 175.702 176.000 0.094 0.000 0.932 160 Q CA -0.272 55.583 55.803 0.087 0.000 0.891 160 Q CB 1.704 30.517 28.738 0.126 0.000 1.222 160 Q HN 0.738 nan 8.270 nan 0.000 0.453 161 S N -1.843 113.895 115.700 0.064 0.000 2.541 161 S HA 0.666 5.136 4.470 -0.001 0.000 0.271 161 S C 0.461 175.089 174.600 0.047 0.000 1.133 161 S CA -0.038 58.199 58.200 0.062 0.000 0.876 161 S CB 1.790 65.017 63.200 0.046 0.000 1.105 161 S HN 0.921 nan 8.310 nan 0.000 0.470 162 G N 2.381 111.211 108.800 0.050 0.000 2.205 162 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.261 162 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.261 162 G C 0.186 175.104 174.900 0.029 0.000 0.980 162 G CA 0.495 45.617 45.100 0.037 0.000 0.632 162 G HN 1.546 nan 8.290 nan 0.000 0.533 163 N N 0.142 118.857 118.700 0.024 0.000 2.338 163 N HA 0.429 5.168 4.740 -0.001 0.000 0.251 163 N C 0.162 175.651 175.510 -0.035 0.000 1.199 163 N CA 0.628 53.674 53.050 -0.005 0.000 0.879 163 N CB 0.309 38.788 38.487 -0.014 0.000 1.159 163 N HN 1.014 nan 8.380 nan 0.000 0.514 164 S N -1.327 114.381 115.700 0.013 0.000 2.607 164 S HA 0.623 5.093 4.470 -0.001 0.000 0.273 164 S C -1.198 173.455 174.600 0.087 0.000 1.148 164 S CA -0.801 57.419 58.200 0.033 0.000 0.833 164 S CB 2.356 65.614 63.200 0.097 0.000 1.130 164 S HN 0.117 nan 8.310 nan 0.000 0.470 165 Q N 0.087 119.953 119.800 0.111 0.000 2.345 165 Q HA 0.473 4.812 4.340 -0.001 0.000 0.275 165 Q C -1.463 174.620 176.000 0.138 0.000 1.063 165 Q CA -0.596 55.269 55.803 0.104 0.000 0.819 165 Q CB 2.752 31.530 28.738 0.067 0.000 1.356 165 Q HN 0.747 nan 8.270 nan 0.000 0.418 166 E N 0.650 120.923 120.200 0.122 0.000 2.221 166 E HA 0.610 4.960 4.350 -0.001 0.000 0.268 166 E C -1.147 175.518 176.600 0.108 0.000 0.933 166 E CA -0.608 55.869 56.400 0.129 0.000 0.809 166 E CB 2.290 32.061 29.700 0.118 0.000 1.190 166 E HN 0.258 nan 8.360 nan 0.000 0.406 167 S N 1.260 117.032 115.700 0.120 0.000 2.614 167 S HA 0.409 4.879 4.470 -0.001 0.000 0.275 167 S C -1.293 173.386 174.600 0.131 0.000 1.161 167 S CA -0.616 57.648 58.200 0.107 0.000 0.969 167 S CB 1.073 64.327 63.200 0.091 0.000 1.059 167 S HN 0.248 nan 8.310 nan 0.000 0.482 168 V N 3.969 123.959 119.914 0.127 0.000 2.555 168 V HA 0.596 4.715 4.120 -0.001 0.000 0.302 168 V C 0.787 176.967 176.094 0.143 0.000 1.038 168 V CA -0.857 61.539 62.300 0.159 0.000 0.887 168 V CB 1.747 33.662 31.823 0.153 0.000 0.991 168 V HN 0.973 nan 8.190 nan 0.000 0.434 169 T N 0.956 115.596 114.554 0.144 0.000 2.766 169 T HA 0.326 4.675 4.350 -0.001 0.000 0.295 169 T C 0.139 174.917 174.700 0.130 0.000 1.024 169 T CA -0.629 61.530 62.100 0.099 0.000 1.018 169 T CB 0.724 69.621 68.868 0.048 0.000 1.002 169 T HN 0.646 nan 8.240 nan 0.000 0.532 170 E N 0.651 120.888 120.200 0.062 0.000 2.410 170 E HA 0.025 4.375 4.350 -0.001 0.000 0.255 170 E C 0.236 176.757 176.600 -0.133 0.000 1.194 170 E CA -0.207 56.214 56.400 0.035 0.000 0.955 170 E CB 0.411 30.115 29.700 0.006 0.000 0.988 170 E HN 0.671 nan 8.360 nan 0.000 0.461 171 Q N 1.182 120.815 119.800 -0.279 0.000 2.337 171 Q HA -0.037 4.303 4.340 -0.001 0.000 0.270 171 Q C -0.655 175.159 176.000 -0.312 0.000 1.002 171 Q CA 0.050 55.486 55.803 -0.611 0.000 0.888 171 Q CB 0.547 28.949 28.738 -0.560 0.000 1.222 171 Q HN 0.320 nan 8.270 nan 0.000 0.400 172 D N 1.023 121.241 120.400 -0.303 0.000 2.425 172 D HA -0.011 4.629 4.640 -0.001 0.000 0.247 172 D C 0.305 176.529 176.300 -0.126 0.000 1.147 172 D CA 0.380 54.281 54.000 -0.165 0.000 0.879 172 D CB 0.893 41.612 40.800 -0.135 0.000 1.179 172 D HN 0.414 nan 8.370 nan 0.000 0.456 173 S N 2.413 118.065 115.700 -0.080 0.000 2.481 173 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 173 S C 1.444 176.019 174.600 -0.042 0.000 0.996 173 S CA 0.613 58.782 58.200 -0.052 0.000 0.942 173 S CB 0.055 63.237 63.200 -0.030 0.000 0.768 173 S HN 0.478 nan 8.310 nan 0.000 0.520 174 K N 0.781 121.153 120.400 -0.047 0.000 2.244 174 K HA 0.057 4.377 4.320 -0.001 0.000 0.200 174 K C 0.402 176.974 176.600 -0.046 0.000 1.052 174 K CA 1.031 57.296 56.287 -0.036 0.000 0.980 174 K CB 0.174 32.660 32.500 -0.024 0.000 0.838 174 K HN 0.429 nan 8.250 nan 0.000 0.481 175 D N -0.645 119.716 120.400 -0.064 0.000 2.582 175 D HA 0.081 4.720 4.640 -0.001 0.000 0.246 175 D C -0.473 175.759 176.300 -0.113 0.000 1.334 175 D CA -0.042 53.914 54.000 -0.072 0.000 0.805 175 D CB 0.833 41.606 40.800 -0.045 0.000 1.087 175 D HN -0.190 nan 8.370 nan 0.000 0.499 176 S N 0.323 115.936 115.700 -0.146 0.000 3.521 176 S HA -0.178 4.291 4.470 -0.001 0.000 0.328 176 S C 0.585 175.048 174.600 -0.227 0.000 1.165 176 S CA 1.266 59.340 58.200 -0.210 0.000 0.941 176 S CB -2.359 60.705 63.200 -0.226 0.000 0.951 176 S HN 0.762 nan 8.310 nan 0.000 0.539 177 T N -1.098 113.337 114.554 -0.200 0.000 2.934 177 T HA 0.716 5.065 4.350 -0.001 0.000 0.283 177 T C -0.311 174.144 174.700 -0.409 0.000 1.005 177 T CA -0.668 61.335 62.100 -0.163 0.000 1.041 177 T CB 0.953 69.783 68.868 -0.063 0.000 1.042 177 T HN 0.167 nan 8.240 nan 0.000 0.505 178 Y N -0.009 120.075 120.300 -0.359 0.000 2.420 178 Y HA 0.598 5.147 4.550 -0.001 0.000 0.334 178 Y C 0.707 176.227 175.900 -0.633 0.000 1.094 178 Y CA -0.714 57.069 58.100 -0.528 0.000 1.126 178 Y CB 2.106 40.126 38.460 -0.732 0.000 1.217 178 Y HN 0.723 nan 8.280 nan 0.000 0.462 179 S N 2.803 118.450 115.700 -0.088 0.000 2.566 179 S HA 0.732 5.201 4.470 -0.001 0.000 0.298 179 S C -1.481 173.281 174.600 0.270 0.000 1.083 179 S CA -0.824 57.459 58.200 0.139 0.000 0.978 179 S CB 1.785 65.067 63.200 0.137 0.000 1.073 179 S HN 0.587 nan 8.310 nan 0.000 0.491 180 L N 2.007 123.482 121.223 0.420 0.000 2.422 180 L HA 0.788 5.127 4.340 -0.001 0.000 0.264 180 L C -0.940 176.080 176.870 0.251 0.000 0.984 180 L CA -0.296 54.745 54.840 0.334 0.000 0.819 180 L CB 2.035 44.340 42.059 0.411 0.000 1.330 180 L HN 0.787 nan 8.230 nan 0.000 0.410 181 S N 1.895 117.716 115.700 0.202 0.000 2.502 181 S HA 0.683 5.153 4.470 -0.001 0.000 0.304 181 S C -0.784 173.939 174.600 0.206 0.000 1.097 181 S CA -0.605 57.716 58.200 0.200 0.000 1.045 181 S CB 1.781 65.080 63.200 0.166 0.000 1.019 181 S HN 0.616 nan 8.310 nan 0.000 0.481 182 S N 1.800 117.658 115.700 0.263 0.000 2.478 182 S HA 0.692 5.161 4.470 -0.001 0.000 0.312 182 S C -0.882 174.015 174.600 0.495 0.000 1.094 182 S CA -0.404 58.008 58.200 0.354 0.000 1.081 182 S CB 1.023 64.436 63.200 0.354 0.000 1.007 182 S HN 0.812 nan 8.310 nan 0.000 0.475 183 T N 5.064 119.815 114.554 0.329 0.000 2.786 183 T HA 0.438 4.787 4.350 -0.001 0.000 0.283 183 T C -0.942 173.732 174.700 -0.043 0.000 0.992 183 T CA -0.377 61.819 62.100 0.161 0.000 0.954 183 T CB 0.978 69.895 68.868 0.082 0.000 0.934 183 T HN 0.502 nan 8.240 nan 0.000 0.440 184 L N 4.253 125.260 121.223 -0.360 0.000 2.272 184 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 184 L C -0.288 176.381 176.870 -0.336 0.000 1.032 184 L CA 0.156 54.635 54.840 -0.602 0.000 0.810 184 L CB 1.061 42.269 42.059 -1.419 0.000 1.205 184 L HN 0.572 nan 8.230 nan 0.000 0.422 185 T N 6.611 121.042 114.554 -0.205 0.000 2.791 185 T HA 0.622 4.971 4.350 -0.001 0.000 0.288 185 T C -0.407 174.242 174.700 -0.086 0.000 0.999 185 T CA -0.270 61.752 62.100 -0.131 0.000 0.952 185 T CB 0.595 69.414 68.868 -0.082 0.000 0.938 185 T HN 0.413 nan 8.240 nan 0.000 0.444 186 L N 2.470 123.647 121.223 -0.077 0.000 2.388 186 L HA 0.554 4.894 4.340 -0.001 0.000 0.264 186 L C 0.595 177.463 176.870 -0.003 0.000 0.998 186 L CA -1.102 53.736 54.840 -0.003 0.000 0.817 186 L CB 2.265 44.373 42.059 0.083 0.000 1.338 186 L HN 0.702 nan 8.230 nan 0.000 0.414 187 S N 0.805 116.521 115.700 0.027 0.000 2.560 187 S HA 0.039 4.508 4.470 -0.001 0.000 0.284 187 S C 0.972 175.610 174.600 0.063 0.000 1.327 187 S CA -0.371 57.845 58.200 0.027 0.000 1.055 187 S CB 1.067 64.284 63.200 0.029 0.000 0.868 187 S HN 0.785 nan 8.310 nan 0.000 0.506 188 K N 2.253 122.682 120.400 0.049 0.000 2.107 188 K HA -0.270 4.050 4.320 -0.001 0.000 0.211 188 K C 2.172 178.845 176.600 0.123 0.000 1.049 188 K CA 1.702 58.048 56.287 0.099 0.000 0.927 188 K CB -0.957 31.579 32.500 0.059 0.000 0.714 188 K HN 0.834 nan 8.250 nan 0.000 0.452 189 A N 1.824 124.684 122.820 0.067 0.000 1.859 189 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 189 A C 1.733 179.334 177.584 0.029 0.000 1.198 189 A CA 2.256 54.316 52.037 0.037 0.000 0.629 189 A CB -0.791 18.222 19.000 0.021 0.000 0.830 189 A HN 0.457 nan 8.150 nan 0.000 0.446 190 D N -2.255 118.181 120.400 0.060 0.000 2.264 190 D HA -0.092 4.547 4.640 -0.001 0.000 0.208 190 D C 1.539 177.926 176.300 0.146 0.000 0.966 190 D CA 1.240 55.282 54.000 0.069 0.000 0.864 190 D CB -0.285 40.586 40.800 0.119 0.000 0.933 190 D HN 0.662 nan 8.370 nan 0.000 0.499 191 Y N 1.560 121.899 120.300 0.065 0.000 2.176 191 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 191 Y C 1.675 177.649 175.900 0.124 0.000 1.122 191 Y CA 1.237 59.418 58.100 0.136 0.000 1.128 191 Y CB -0.108 38.361 38.460 0.015 0.000 1.005 191 Y HN -0.158 nan 8.280 nan 0.000 0.509 192 E N 0.453 120.623 120.200 -0.050 0.000 2.533 192 E HA -0.127 4.222 4.350 -0.001 0.000 0.201 192 E C 1.438 177.934 176.600 -0.172 0.000 1.097 192 E CA 0.217 56.527 56.400 -0.150 0.000 0.887 192 E CB -0.050 29.640 29.700 -0.017 0.000 0.855 192 E HN 0.358 nan 8.360 nan 0.000 0.540 193 K N 0.244 120.481 120.400 -0.272 0.000 2.374 193 K HA 0.019 4.338 4.320 -0.001 0.000 0.196 193 K C -0.270 175.960 176.600 -0.618 0.000 1.023 193 K CA 0.247 56.257 56.287 -0.462 0.000 1.103 193 K CB 0.439 32.584 32.500 -0.593 0.000 0.848 193 K HN 0.078 nan 8.250 nan 0.000 0.528 194 H N -0.983 118.050 119.070 -0.061 0.000 2.895 194 H HA 0.157 4.712 4.556 -0.001 0.000 0.373 194 H C -0.124 175.123 175.328 -0.136 0.000 1.174 194 H CA -0.631 55.342 56.048 -0.125 0.000 1.144 194 H CB 2.230 31.869 29.762 -0.206 0.000 1.793 194 H HN -0.199 nan 8.280 nan 0.000 0.551 195 K N 0.708 121.073 120.400 -0.057 0.000 2.157 195 K HA 0.194 4.513 4.320 -0.001 0.000 0.207 195 K C -0.037 176.503 176.600 -0.100 0.000 1.030 195 K CA 0.512 56.768 56.287 -0.051 0.000 0.965 195 K CB 0.498 32.972 32.500 -0.044 0.000 0.877 195 K HN 0.262 nan 8.250 nan 0.000 0.460 196 V N 2.325 122.086 119.914 -0.255 0.000 2.370 196 V HA 0.289 4.409 4.120 -0.001 0.000 0.279 196 V C -1.149 174.648 176.094 -0.495 0.000 1.029 196 V CA -0.697 61.446 62.300 -0.262 0.000 0.870 196 V CB 0.807 32.529 31.823 -0.169 0.000 0.984 196 V HN 0.133 nan 8.190 nan 0.000 0.451 197 Y N 2.840 122.901 120.300 -0.398 0.000 2.328 197 Y HA 0.738 5.288 4.550 -0.001 0.000 0.337 197 Y C 0.340 176.126 175.900 -0.189 0.000 0.966 197 Y CA -0.514 57.393 58.100 -0.322 0.000 1.136 197 Y CB 2.025 40.181 38.460 -0.507 0.000 1.170 197 Y HN 0.718 nan 8.280 nan 0.000 0.470 198 A N 2.310 125.222 122.820 0.154 0.000 2.374 198 A HA 0.592 4.911 4.320 -0.001 0.000 0.305 198 A C -1.358 176.255 177.584 0.047 0.000 1.053 198 A CA -0.702 51.384 52.037 0.082 0.000 0.726 198 A CB 0.786 19.780 19.000 -0.010 0.000 1.229 198 A HN 0.860 nan 8.150 nan 0.000 0.431 199 c N 2.452 120.960 118.600 -0.153 0.000 2.273 199 c HA 0.696 5.266 4.570 -0.001 0.000 0.328 199 c C -0.015 173.884 174.090 -0.319 0.000 1.275 199 c CA -0.263 55.744 56.329 -0.537 0.000 1.704 199 c CB -0.249 41.883 42.510 -0.629 0.000 2.326 199 c HN 0.894 nan 8.230 nan 0.000 0.517 200 E N 4.430 124.439 120.200 -0.319 0.000 2.176 200 E HA 0.652 5.002 4.350 -0.001 0.000 0.267 200 E C -1.520 174.957 176.600 -0.205 0.000 0.893 200 E CA -0.408 55.871 56.400 -0.202 0.000 0.761 200 E CB 1.637 31.254 29.700 -0.138 0.000 1.133 200 E HN 0.616 nan 8.360 nan 0.000 0.409 201 V N 3.686 123.499 119.914 -0.169 0.000 2.540 201 V HA 0.407 4.527 4.120 -0.001 0.000 0.302 201 V C -0.502 175.521 176.094 -0.118 0.000 1.035 201 V CA -0.639 61.563 62.300 -0.163 0.000 0.873 201 V CB 2.090 33.803 31.823 -0.183 0.000 0.992 201 V HN 0.759 nan 8.190 nan 0.000 0.428 202 T N 4.283 118.773 114.554 -0.106 0.000 2.824 202 T HA 0.648 4.997 4.350 -0.001 0.000 0.282 202 T C -0.938 173.737 174.700 -0.043 0.000 0.993 202 T CA -0.458 61.599 62.100 -0.072 0.000 0.967 202 T CB 1.050 69.872 68.868 -0.076 0.000 0.960 202 T HN 0.778 nan 8.240 nan 0.000 0.441 203 H N 1.422 120.413 119.070 -0.132 0.000 3.079 203 H HA 0.211 4.767 4.556 -0.001 0.000 0.356 203 H C 0.398 175.682 175.328 -0.074 0.000 1.221 203 H CA -0.473 55.497 56.048 -0.130 0.000 1.185 203 H CB 2.132 31.776 29.762 -0.196 0.000 1.882 203 H HN 0.701 nan 8.280 nan 0.000 0.543 204 Q N 2.206 121.762 119.800 -0.406 0.000 2.234 204 Q HA -0.063 4.276 4.340 -0.001 0.000 0.206 204 Q C 1.250 177.333 176.000 0.139 0.000 0.980 204 Q CA 1.975 57.700 55.803 -0.130 0.000 0.869 204 Q CB -0.139 28.453 28.738 -0.244 0.000 0.912 204 Q HN 0.782 nan 8.270 nan 0.000 0.436 205 G N -0.207 108.886 108.800 0.489 0.000 2.880 205 G HA2 0.152 4.111 3.960 -0.001 0.000 0.209 205 G HA3 0.152 4.111 3.960 -0.001 0.000 0.209 205 G C 0.198 175.175 174.900 0.129 0.000 1.157 205 G CA -0.242 45.015 45.100 0.262 0.000 0.779 205 G HN 0.149 nan 8.290 nan 0.000 0.539 206 L N 0.889 122.185 121.223 0.122 0.000 2.334 206 L HA 0.295 4.635 4.340 -0.001 0.000 0.275 206 L C 1.746 178.630 176.870 0.023 0.000 1.036 206 L CA -0.517 54.346 54.840 0.038 0.000 0.807 206 L CB 2.040 44.105 42.059 0.010 0.000 1.231 206 L HN 0.140 nan 8.230 nan 0.000 0.438 207 S N -0.481 115.222 115.700 0.005 0.000 2.425 207 S HA 0.059 4.529 4.470 -0.001 0.000 0.225 207 S C 0.631 175.225 174.600 -0.010 0.000 1.024 207 S CA 0.330 58.529 58.200 0.000 0.000 0.951 207 S CB -0.006 63.194 63.200 -0.001 0.000 0.796 207 S HN 0.712 nan 8.310 nan 0.000 0.498 208 S N 0.435 116.124 115.700 -0.018 0.000 2.638 208 S HA 0.699 5.168 4.470 -0.001 0.000 0.274 208 S C -3.487 171.092 174.600 -0.035 0.000 1.157 208 S CA -1.648 56.536 58.200 -0.026 0.000 0.826 208 S CB 0.567 63.751 63.200 -0.026 0.000 1.139 208 S HN 0.045 nan 8.310 nan 0.000 0.474 209 P HA 0.282 nan 4.420 nan 0.000 0.264 209 P C -0.949 176.312 177.300 -0.066 0.000 1.193 209 P CA -0.252 62.814 63.100 -0.058 0.000 0.763 209 P CB 0.317 31.981 31.700 -0.061 0.000 0.810 210 V N 4.317 124.183 119.914 -0.081 0.000 2.509 210 V HA 0.285 4.404 4.120 -0.001 0.000 0.284 210 V C 0.393 176.424 176.094 -0.105 0.000 1.047 210 V CA 0.106 62.352 62.300 -0.090 0.000 0.952 210 V CB 1.537 33.298 31.823 -0.103 0.000 0.988 210 V HN 0.536 nan 8.190 nan 0.000 0.469 211 T N 5.078 119.575 114.554 -0.094 0.000 2.786 211 T HA 0.475 4.825 4.350 -0.001 0.000 0.283 211 T C -0.403 174.247 174.700 -0.084 0.000 0.992 211 T CA -0.717 61.326 62.100 -0.094 0.000 0.954 211 T CB 1.306 70.130 68.868 -0.073 0.000 0.934 211 T HN 0.417 nan 8.240 nan 0.000 0.440 212 K N 2.350 122.696 120.400 -0.089 0.000 2.159 212 K HA 0.752 5.071 4.320 -0.001 0.000 0.266 212 K C -0.232 176.382 176.600 0.023 0.000 0.975 212 K CA -0.399 55.860 56.287 -0.045 0.000 0.865 212 K CB 1.151 33.610 32.500 -0.068 0.000 1.087 212 K HN 0.782 nan 8.250 nan 0.000 0.446 213 S N 1.242 116.990 115.700 0.079 0.000 2.671 213 S HA 0.854 5.323 4.470 -0.001 0.000 0.277 213 S C -1.226 173.522 174.600 0.247 0.000 1.165 213 S CA -1.034 57.234 58.200 0.113 0.000 0.822 213 S CB 0.959 64.169 63.200 0.016 0.000 1.150 213 S HN 0.495 nan 8.310 nan 0.000 0.479 214 F N -1.319 118.717 119.950 0.143 0.000 2.678 214 F HA 0.719 5.245 4.527 -0.002 0.000 0.308 214 F C -1.786 174.121 175.800 0.179 0.000 1.118 214 F CA -1.057 57.026 58.000 0.138 0.000 0.959 214 F CB 0.799 39.882 39.000 0.138 0.000 1.305 214 F HN 0.480 nan 8.300 nan 0.000 0.443 215 N N 2.442 121.306 118.700 0.273 0.000 2.421 215 N HA 0.360 5.100 4.740 -0.001 0.000 0.285 215 N C -0.515 175.199 175.510 0.339 0.000 1.027 215 N CA -0.723 52.442 53.050 0.192 0.000 0.918 215 N CB 2.082 40.639 38.487 0.117 0.000 1.152 215 N HN 0.827 nan 8.380 nan 0.000 0.485 216 R N 0.000 120.674 120.500 0.290 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 216 R CA 0.000 56.271 56.100 0.284 0.000 0.921 216 R CB 0.000 30.354 30.300 0.090 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535