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 2rav_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKALFFDIA GTLVSFETHR IPSSTIEALE AAHAKGLKIF IATGRPKAII DATA SEQUENCE NNLSELQDRN LIDGYITMNG AYCFVGEEVI YKSAIPQEEV KAMAAFCEKK DATA SEQUENCE GVPCIFVEEH NISVCQPNEM VKKIFYDFLH VNVIPTVSFE EASNKEVIQM DATA SEQUENCE TPFITEEEEK EVLPSIPTCE IGRWYPAFAD VTAKGDTKQK GIDEIIRHFG DATA SEQUENCE IKLEETMSFG DGGNDISMLR HAAIGVAMGQ AKEDVKAAAD YVTAPIDEDG DATA SEQUENCE ISKAMKHFGI I 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 T N 2.902 117.422 114.554 -0.055 0.000 2.870 2 T HA 0.309 4.658 4.350 -0.002 0.000 0.300 2 T C 0.665 175.338 174.700 -0.045 0.000 0.989 2 T CA -0.111 61.952 62.100 -0.062 0.000 1.139 2 T CB 0.826 69.643 68.868 -0.084 0.000 0.920 2 T HN 0.546 nan 8.240 nan 0.000 0.537 3 K N 0.928 121.306 120.400 -0.037 0.000 2.435 3 K HA 0.403 4.722 4.320 -0.002 0.000 0.199 3 K C 0.455 177.014 176.600 -0.067 0.000 1.153 3 K CA -0.068 56.194 56.287 -0.041 0.000 0.974 3 K CB 0.954 33.445 32.500 -0.014 0.000 0.997 3 K HN 0.589 nan 8.250 nan 0.000 0.547 4 A N 1.749 124.540 122.820 -0.049 0.000 2.359 4 A HA 0.607 4.925 4.320 -0.002 0.000 0.303 4 A C -1.052 176.415 177.584 -0.194 0.000 1.066 4 A CA -0.683 51.289 52.037 -0.109 0.000 0.730 4 A CB 0.915 19.947 19.000 0.053 0.000 1.211 4 A HN 0.078 nan 8.150 nan 0.000 0.439 5 L N 1.791 122.803 121.223 -0.352 0.000 2.317 5 L HA 0.633 4.972 4.340 -0.002 0.000 0.281 5 L C -1.321 175.185 176.870 -0.607 0.000 1.024 5 L CA -0.354 54.288 54.840 -0.330 0.000 0.810 5 L CB 1.458 43.390 42.059 -0.211 0.000 1.240 5 L HN 0.673 nan 8.230 nan 0.000 0.427 6 F N 2.504 122.357 119.950 -0.161 0.000 2.460 6 F HA 0.489 5.015 4.527 -0.002 0.000 0.341 6 F C -0.448 175.245 175.800 -0.179 0.000 1.130 6 F CA -0.350 57.615 58.000 -0.059 0.000 0.962 6 F CB 1.329 40.330 39.000 0.002 0.000 1.171 6 F HN 0.153 nan 8.300 nan 0.000 0.436 7 F N 1.645 121.727 119.950 0.220 0.000 2.449 7 F HA 0.276 4.802 4.527 -0.002 0.000 0.342 7 F C 0.364 176.217 175.800 0.088 0.000 1.127 7 F CA -1.092 56.978 58.000 0.116 0.000 0.975 7 F CB 1.138 40.087 39.000 -0.084 0.000 1.146 7 F HN 0.384 nan 8.300 nan 0.000 0.444 8 D N 2.329 122.874 120.400 0.240 0.000 2.390 8 D HA 0.078 4.717 4.640 -0.002 0.000 0.236 8 D C 0.819 177.157 176.300 0.064 0.000 1.189 8 D CA 0.516 54.589 54.000 0.122 0.000 0.887 8 D CB 0.848 41.684 40.800 0.059 0.000 1.198 8 D HN 0.462 nan 8.370 nan 0.000 0.444 9 I N 1.004 121.565 120.570 -0.016 0.000 3.025 9 I HA 0.134 4.303 4.170 -0.002 0.000 0.236 9 I C 1.042 177.025 176.117 -0.223 0.000 1.063 9 I CA -0.065 61.183 61.300 -0.086 0.000 1.476 9 I CB -0.594 37.378 38.000 -0.047 0.000 1.331 9 I HN 0.369 nan 8.210 nan 0.000 0.457 10 A N 1.191 123.829 122.820 -0.303 0.000 2.491 10 A HA 0.408 4.727 4.320 -0.002 0.000 0.261 10 A C 1.174 178.331 177.584 -0.712 0.000 1.101 10 A CA 0.609 52.307 52.037 -0.565 0.000 0.772 10 A CB -0.657 18.064 19.000 -0.465 0.000 1.043 10 A HN 0.868 nan 8.150 nan 0.000 0.501 11 G N 2.143 110.341 108.800 -1.002 0.000 2.184 11 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.264 11 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.264 11 G C 0.731 175.491 174.900 -0.233 0.000 0.975 11 G CA 1.228 45.954 45.100 -0.623 0.000 0.642 11 G HN 1.052 nan 8.290 nan 0.000 0.536 12 T N -0.707 113.718 114.554 -0.215 0.000 3.221 12 T HA 0.338 4.686 4.350 -0.002 0.000 0.250 12 T C 2.307 176.955 174.700 -0.088 0.000 0.988 12 T CA 0.845 62.911 62.100 -0.056 0.000 1.163 12 T CB 0.042 68.931 68.868 0.035 0.000 1.098 12 T HN 0.128 nan 8.240 nan 0.000 0.422 13 L N 0.905 122.039 121.223 -0.148 0.000 2.200 13 L HA 0.285 4.624 4.340 -0.002 0.000 0.200 13 L C 0.249 176.987 176.870 -0.219 0.000 1.072 13 L CA 0.508 55.222 54.840 -0.210 0.000 0.787 13 L CB 0.218 42.140 42.059 -0.229 0.000 0.957 13 L HN 0.049 nan 8.230 nan 0.000 0.459 14 V N 0.162 119.921 119.914 -0.260 0.000 2.398 14 V HA 0.174 4.293 4.120 -0.002 0.000 0.286 14 V C 0.289 176.136 176.094 -0.413 0.000 1.026 14 V CA -0.513 61.620 62.300 -0.278 0.000 0.868 14 V CB 1.492 33.166 31.823 -0.247 0.000 0.982 14 V HN 0.184 nan 8.190 nan 0.000 0.443 15 S N 3.533 119.044 115.700 -0.314 0.000 2.549 15 S HA 0.209 4.678 4.470 -0.002 0.000 0.283 15 S C 0.812 175.168 174.600 -0.407 0.000 1.320 15 S CA -0.185 57.828 58.200 -0.312 0.000 1.058 15 S CB 0.093 63.185 63.200 -0.179 0.000 0.882 15 S HN 0.449 nan 8.310 nan 0.000 0.498 16 F N 2.455 122.285 119.950 -0.200 0.000 2.407 16 F HA 0.076 4.602 4.527 -0.002 0.000 0.299 16 F C 2.236 177.782 175.800 -0.424 0.000 1.097 16 F CA 0.515 58.349 58.000 -0.277 0.000 1.422 16 F CB -0.163 38.820 39.000 -0.028 0.000 1.067 16 F HN 0.543 nan 8.300 nan 0.000 0.539 17 E N -0.494 119.635 120.200 -0.117 0.000 2.051 17 E HA -0.080 4.269 4.350 -0.002 0.000 0.189 17 E C 2.317 178.732 176.600 -0.308 0.000 0.979 17 E CA 1.906 58.219 56.400 -0.144 0.000 0.803 17 E CB -1.242 28.441 29.700 -0.029 0.000 0.761 17 E HN 0.394 nan 8.360 nan 0.000 0.451 18 T N -2.600 111.788 114.554 -0.277 0.000 3.044 18 T HA 0.022 4.371 4.350 -0.002 0.000 0.250 18 T C 0.327 174.935 174.700 -0.154 0.000 1.081 18 T CA 0.153 62.146 62.100 -0.179 0.000 1.040 18 T CB -0.125 68.695 68.868 -0.080 0.000 0.962 18 T HN 0.141 nan 8.240 nan 0.000 0.506 19 H N 0.876 119.878 119.070 -0.112 0.000 2.958 19 H HA -0.099 4.456 4.556 -0.002 0.000 0.274 19 H C -0.060 175.210 175.328 -0.097 0.000 1.184 19 H CA 0.951 56.912 56.048 -0.144 0.000 1.143 19 H CB -1.340 28.330 29.762 -0.154 0.000 1.297 19 H HN 0.481 nan 8.280 nan 0.000 0.356 20 R N -0.057 120.416 120.500 -0.046 0.000 2.888 20 R HA 0.587 4.926 4.340 -0.002 0.000 0.266 20 R C 0.542 176.784 176.300 -0.096 0.000 1.020 20 R CA -1.108 54.963 56.100 -0.048 0.000 0.963 20 R CB 1.907 32.190 30.300 -0.028 0.000 1.197 20 R HN -0.002 nan 8.270 nan 0.000 0.481 21 I N 3.060 123.573 120.570 -0.094 0.000 2.395 21 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 21 I C -1.894 174.161 176.117 -0.103 0.000 1.023 21 I CA -1.999 59.227 61.300 -0.122 0.000 1.350 21 I CB 1.070 38.988 38.000 -0.137 0.000 1.409 21 I HN 0.101 nan 8.210 nan 0.000 0.507 22 P HA -0.028 nan 4.420 nan 0.000 0.265 22 P C 0.725 177.977 177.300 -0.081 0.000 1.187 22 P CA 0.040 63.091 63.100 -0.081 0.000 0.766 22 P CB 0.612 32.267 31.700 -0.076 0.000 0.820 23 S N 1.465 117.128 115.700 -0.061 0.000 2.383 23 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 23 S C 1.829 176.391 174.600 -0.063 0.000 1.030 23 S CA 1.684 59.849 58.200 -0.058 0.000 1.002 23 S CB -1.460 61.715 63.200 -0.041 0.000 0.829 23 S HN 0.548 nan 8.310 nan 0.000 0.467 24 S N 1.085 116.752 115.700 -0.055 0.000 2.423 24 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 24 S C 1.793 176.348 174.600 -0.075 0.000 1.014 24 S CA 1.248 59.417 58.200 -0.051 0.000 0.965 24 S CB -1.304 61.878 63.200 -0.030 0.000 0.785 24 S HN 0.572 nan 8.310 nan 0.000 0.495 25 T N 3.141 117.632 114.554 -0.105 0.000 2.777 25 T HA 0.100 4.449 4.350 -0.002 0.000 0.266 25 T C 1.732 176.318 174.700 -0.190 0.000 1.040 25 T CA 1.184 63.183 62.100 -0.168 0.000 1.141 25 T CB -0.312 68.431 68.868 -0.209 0.000 0.868 25 T HN 0.287 nan 8.240 nan 0.000 0.444 26 I N 1.732 122.208 120.570 -0.157 0.000 2.163 26 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 26 I C 2.404 178.449 176.117 -0.120 0.000 1.085 26 I CA 1.639 62.851 61.300 -0.147 0.000 1.347 26 I CB -1.232 36.700 38.000 -0.113 0.000 1.044 26 I HN 0.409 nan 8.210 nan 0.000 0.408 27 E N 0.918 121.065 120.200 -0.090 0.000 2.077 27 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 27 E C 2.336 178.898 176.600 -0.063 0.000 0.989 27 E CA 1.460 57.821 56.400 -0.065 0.000 0.800 27 E CB -0.186 29.486 29.700 -0.047 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.452 28 A N 0.991 123.766 122.820 -0.075 0.000 1.933 28 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 28 A C 2.167 179.705 177.584 -0.076 0.000 1.175 28 A CA 1.011 53.012 52.037 -0.060 0.000 0.628 28 A CB -0.524 18.440 19.000 -0.059 0.000 0.814 28 A HN 0.133 nan 8.150 nan 0.000 0.444 29 L N -1.005 120.136 121.223 -0.136 0.000 2.109 29 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 29 L C 2.550 179.375 176.870 -0.076 0.000 1.086 29 L CA 1.423 56.175 54.840 -0.147 0.000 0.760 29 L CB -0.615 41.287 42.059 -0.262 0.000 0.910 29 L HN 0.459 nan 8.230 nan 0.000 0.437 30 E N 0.353 120.508 120.200 -0.075 0.000 2.070 30 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 30 E C 2.288 178.898 176.600 0.017 0.000 1.004 30 E CA 1.516 57.895 56.400 -0.035 0.000 0.805 30 E CB -0.189 29.482 29.700 -0.048 0.000 0.744 30 E HN 0.503 nan 8.360 nan 0.000 0.451 31 A N 1.108 123.924 122.820 -0.006 0.000 1.898 31 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 31 A C 2.363 179.949 177.584 0.004 0.000 1.181 31 A CA 1.662 53.700 52.037 0.001 0.000 0.620 31 A CB -0.692 18.305 19.000 -0.006 0.000 0.819 31 A HN 0.306 nan 8.150 nan 0.000 0.442 32 A N -0.835 121.987 122.820 0.002 0.000 1.902 32 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 32 A C 1.993 179.564 177.584 -0.021 0.000 1.181 32 A CA 2.112 54.146 52.037 -0.006 0.000 0.623 32 A CB -0.924 18.078 19.000 0.004 0.000 0.818 32 A HN 0.796 nan 8.150 nan 0.000 0.443 33 H N 0.069 119.087 119.070 -0.087 0.000 2.352 33 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 33 H C 2.050 177.336 175.328 -0.070 0.000 1.097 33 H CA 2.117 58.107 56.048 -0.096 0.000 1.311 33 H CB -0.219 29.483 29.762 -0.100 0.000 1.377 33 H HN 0.383 nan 8.280 nan 0.000 0.504 34 A N 0.510 123.293 122.820 -0.062 0.000 2.014 34 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 34 A C 2.079 179.595 177.584 -0.113 0.000 1.163 34 A CA 1.278 53.261 52.037 -0.091 0.000 0.652 34 A CB -0.209 18.791 19.000 0.001 0.000 0.808 34 A HN 0.479 nan 8.150 nan 0.000 0.449 35 K N -1.303 119.042 120.400 -0.092 0.000 2.487 35 K HA 0.173 4.492 4.320 -0.002 0.000 0.192 35 K C 1.045 177.581 176.600 -0.106 0.000 1.027 35 K CA 0.478 56.718 56.287 -0.078 0.000 1.054 35 K CB -0.069 32.402 32.500 -0.048 0.000 0.824 35 K HN 0.638 nan 8.250 nan 0.000 0.510 36 G N 0.941 109.638 108.800 -0.171 0.000 2.175 36 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.244 36 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.244 36 G C 0.047 174.849 174.900 -0.164 0.000 0.982 36 G CA -0.477 44.516 45.100 -0.178 0.000 0.641 36 G HN 0.070 nan 8.290 nan 0.000 0.527 37 L N 0.572 121.705 121.223 -0.149 0.000 2.485 37 L HA 0.253 4.591 4.340 -0.002 0.000 0.275 37 L C 0.703 177.428 176.870 -0.241 0.000 1.207 37 L CA 0.571 55.318 54.840 -0.154 0.000 0.855 37 L CB 0.440 42.435 42.059 -0.107 0.000 1.114 37 L HN 0.071 nan 8.230 nan 0.000 0.485 38 K N 4.366 124.567 120.400 -0.330 0.000 2.172 38 K HA 0.496 4.815 4.320 -0.002 0.000 0.276 38 K C -0.337 175.770 176.600 -0.821 0.000 1.013 38 K CA -0.282 55.629 56.287 -0.627 0.000 0.913 38 K CB 1.451 33.509 32.500 -0.735 0.000 1.055 38 K HN 0.426 nan 8.250 nan 0.000 0.461 39 I N 4.072 124.076 120.570 -0.943 0.000 2.382 39 I HA 0.342 4.511 4.170 -0.002 0.000 0.286 39 I C -0.692 174.875 176.117 -0.917 0.000 1.002 39 I CA -0.682 60.224 61.300 -0.656 0.000 1.135 39 I CB 0.650 38.477 38.000 -0.289 0.000 1.288 39 I HN 0.335 nan 8.210 nan 0.000 0.448 40 F N 5.984 125.759 119.950 -0.293 0.000 2.532 40 F HA 0.559 5.085 4.527 -0.002 0.000 0.321 40 F C 0.111 175.842 175.800 -0.114 0.000 1.089 40 F CA -0.804 57.023 58.000 -0.288 0.000 0.926 40 F CB 1.818 40.585 39.000 -0.389 0.000 1.168 40 F HN 0.182 nan 8.300 nan 0.000 0.459 41 I N 2.319 122.882 120.570 -0.011 0.000 2.396 41 I HA 0.541 4.710 4.170 -0.002 0.000 0.292 41 I C -0.208 176.015 176.117 0.176 0.000 0.999 41 I CA -0.291 61.034 61.300 0.042 0.000 1.310 41 I CB 1.377 39.313 38.000 -0.106 0.000 1.404 41 I HN 0.704 nan 8.210 nan 0.000 0.496 42 A N 4.633 127.581 122.820 0.213 0.000 2.702 42 A HA 0.598 4.917 4.320 -0.002 0.000 0.305 42 A C -0.409 177.272 177.584 0.162 0.000 1.213 42 A CA -0.394 51.764 52.037 0.202 0.000 0.745 42 A CB 1.089 20.226 19.000 0.228 0.000 1.161 42 A HN 0.591 nan 8.150 nan 0.000 0.445 43 T N 0.249 114.902 114.554 0.165 0.000 2.907 43 T HA 0.551 4.900 4.350 -0.002 0.000 0.292 43 T C 1.323 176.131 174.700 0.180 0.000 1.043 43 T CA 0.419 62.613 62.100 0.156 0.000 1.003 43 T CB 1.469 70.431 68.868 0.158 0.000 1.084 43 T HN 0.854 nan 8.240 nan 0.000 0.483 44 G N 2.623 111.543 108.800 0.200 0.000 2.484 44 G HA2 0.016 3.975 3.960 -0.002 0.000 0.218 44 G HA3 0.016 3.975 3.960 -0.002 0.000 0.218 44 G C 0.725 175.771 174.900 0.242 0.000 1.130 44 G CA 0.223 45.470 45.100 0.244 0.000 0.784 44 G HN 0.522 nan 8.290 nan 0.000 0.543 45 R N 0.826 121.458 120.500 0.221 0.000 2.594 45 R HA 0.270 4.609 4.340 -0.002 0.000 0.272 45 R C -2.401 174.014 176.300 0.191 0.000 1.074 45 R CA -2.646 53.575 56.100 0.202 0.000 1.105 45 R CB 0.204 30.600 30.300 0.160 0.000 1.008 45 R HN 0.114 nan 8.270 nan 0.000 0.472 46 P HA 0.129 nan 4.420 nan 0.000 0.277 46 P C 0.246 177.622 177.300 0.126 0.000 1.240 46 P CA -0.432 62.744 63.100 0.128 0.000 0.798 46 P CB 0.868 32.611 31.700 0.071 0.000 0.979 47 K N 2.075 122.550 120.400 0.125 0.000 2.074 47 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 47 K C 1.824 178.453 176.600 0.050 0.000 1.048 47 K CA 1.942 58.291 56.287 0.103 0.000 0.926 47 K CB -0.706 31.839 32.500 0.074 0.000 0.713 47 K HN 0.474 nan 8.250 nan 0.000 0.444 48 A N 1.273 124.107 122.820 0.023 0.000 2.076 48 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 48 A C 1.841 179.457 177.584 0.053 0.000 1.160 48 A CA 1.633 53.685 52.037 0.025 0.000 0.653 48 A CB -0.644 18.366 19.000 0.017 0.000 0.801 48 A HN 0.613 nan 8.150 nan 0.000 0.455 49 I N -4.081 116.537 120.570 0.080 0.000 4.009 49 I HA 0.407 4.576 4.170 -0.002 0.000 0.331 49 I C -0.323 175.840 176.117 0.078 0.000 1.462 49 I CA -0.444 60.911 61.300 0.092 0.000 1.117 49 I CB 0.201 38.286 38.000 0.142 0.000 1.091 49 I HN -0.036 nan 8.210 nan 0.000 0.410 50 I N 4.833 125.451 120.570 0.080 0.000 2.389 50 I HA 0.050 4.219 4.170 -0.002 0.000 0.295 50 I C 0.405 176.558 176.117 0.061 0.000 1.117 50 I CA 0.136 61.485 61.300 0.082 0.000 1.317 50 I CB 0.049 38.124 38.000 0.125 0.000 1.431 50 I HN 0.429 nan 8.210 nan 0.000 0.521 51 N N 4.698 123.425 118.700 0.044 0.000 2.238 51 N HA -0.007 4.732 4.740 -0.002 0.000 0.235 51 N C 0.055 175.579 175.510 0.024 0.000 1.209 51 N CA -0.347 52.721 53.050 0.031 0.000 0.879 51 N CB -0.048 38.453 38.487 0.022 0.000 1.136 51 N HN 0.566 nan 8.380 nan 0.000 0.517 52 N N -0.016 118.698 118.700 0.023 0.000 2.240 52 N HA 0.146 4.885 4.740 -0.002 0.000 0.240 52 N C -0.017 175.491 175.510 -0.005 0.000 1.277 52 N CA -0.333 52.721 53.050 0.007 0.000 0.873 52 N CB -0.203 38.280 38.487 -0.006 0.000 1.222 52 N HN 0.164 nan 8.380 nan 0.000 0.507 53 L N 0.593 121.826 121.223 0.017 0.000 2.857 53 L HA 0.231 4.570 4.340 -0.002 0.000 0.249 53 L C 1.611 178.484 176.870 0.005 0.000 1.172 53 L CA 0.157 55.002 54.840 0.009 0.000 0.980 53 L CB 0.146 42.241 42.059 0.061 0.000 1.299 53 L HN 0.185 nan 8.230 nan 0.000 0.535 54 S N -0.613 115.090 115.700 0.005 0.000 2.400 54 S HA -0.215 4.254 4.470 -0.002 0.000 0.232 54 S C 1.524 176.113 174.600 -0.018 0.000 1.025 54 S CA 1.158 59.361 58.200 0.004 0.000 0.993 54 S CB -0.150 63.053 63.200 0.004 0.000 0.808 54 S HN 0.501 nan 8.310 nan 0.000 0.478 55 E N 1.216 121.395 120.200 -0.034 0.000 2.153 55 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 55 E C 1.993 178.549 176.600 -0.072 0.000 0.988 55 E CA 1.330 57.698 56.400 -0.052 0.000 0.811 55 E CB -0.329 29.333 29.700 -0.063 0.000 0.746 55 E HN 0.561 nan 8.360 nan 0.000 0.466 56 L N 0.292 121.466 121.223 -0.082 0.000 2.127 56 L HA -0.106 4.233 4.340 -0.002 0.000 0.203 56 L C 2.417 179.241 176.870 -0.075 0.000 1.080 56 L CA 0.785 55.560 54.840 -0.109 0.000 0.768 56 L CB -0.287 41.684 42.059 -0.146 0.000 0.924 56 L HN 0.070 nan 8.230 nan 0.000 0.444 57 Q N 0.184 119.972 119.800 -0.021 0.000 2.084 57 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 57 Q C 1.631 177.630 176.000 -0.002 0.000 0.978 57 Q CA 1.570 57.386 55.803 0.021 0.000 0.844 57 Q CB -0.103 28.680 28.738 0.075 0.000 0.898 57 Q HN 0.414 nan 8.270 nan 0.000 0.426 58 D N 0.163 120.554 120.400 -0.015 0.000 2.264 58 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 58 D C 1.244 177.519 176.300 -0.042 0.000 0.966 58 D CA 0.921 54.908 54.000 -0.021 0.000 0.864 58 D CB -0.011 40.777 40.800 -0.020 0.000 0.933 58 D HN 0.151 nan 8.370 nan 0.000 0.499 59 R N 0.322 120.782 120.500 -0.068 0.000 2.310 59 R HA 0.111 4.450 4.340 -0.002 0.000 0.202 59 R C 0.004 176.217 176.300 -0.145 0.000 0.933 59 R CA -0.098 55.941 56.100 -0.102 0.000 1.054 59 R CB 0.069 30.297 30.300 -0.120 0.000 0.985 59 R HN 0.019 nan 8.270 nan 0.000 0.489 60 N N 0.814 119.446 118.700 -0.113 0.000 2.740 60 N HA -0.196 4.542 4.740 -0.002 0.000 0.248 60 N C 0.147 175.516 175.510 -0.235 0.000 1.062 60 N CA 0.638 53.619 53.050 -0.116 0.000 0.704 60 N CB -1.104 37.334 38.487 -0.082 0.000 0.968 60 N HN 0.329 nan 8.380 nan 0.000 0.547 61 L N -0.615 120.464 121.223 -0.239 0.000 2.554 61 L HA 0.278 4.617 4.340 -0.002 0.000 0.225 61 L C 0.954 177.697 176.870 -0.212 0.000 1.104 61 L CA 0.405 55.061 54.840 -0.306 0.000 0.866 61 L CB 0.210 42.108 42.059 -0.268 0.000 1.047 61 L HN 0.143 nan 8.230 nan 0.000 0.468 62 I N 0.359 120.824 120.570 -0.175 0.000 2.365 62 I HA 0.053 4.222 4.170 -0.002 0.000 0.291 62 I C 0.481 176.499 176.117 -0.165 0.000 1.004 62 I CA -0.054 61.106 61.300 -0.233 0.000 1.311 62 I CB 1.403 39.231 38.000 -0.286 0.000 1.401 62 I HN 0.022 nan 8.210 nan 0.000 0.491 63 D N 4.601 124.827 120.400 -0.289 0.000 2.367 63 D HA 0.223 4.862 4.640 -0.002 0.000 0.207 63 D C 0.667 177.065 176.300 0.163 0.000 1.034 63 D CA 0.405 54.322 54.000 -0.139 0.000 0.861 63 D CB 1.170 41.701 40.800 -0.448 0.000 0.943 63 D HN 0.754 nan 8.370 nan 0.000 0.515 64 G N -0.343 108.543 108.800 0.144 0.000 2.368 64 G HA2 0.391 4.349 3.960 -0.002 0.000 0.293 64 G HA3 0.391 4.349 3.960 -0.002 0.000 0.293 64 G C -2.219 172.697 174.900 0.026 0.000 1.467 64 G CA -0.834 44.474 45.100 0.346 0.000 0.804 64 G HN -0.057 nan 8.290 nan 0.000 0.535 65 Y N -0.655 119.525 120.300 -0.199 0.000 2.442 65 Y HA 0.653 5.202 4.550 -0.001 0.000 0.344 65 Y C 0.191 175.899 175.900 -0.319 0.000 0.976 65 Y CA -0.738 57.143 58.100 -0.366 0.000 1.040 65 Y CB 2.389 40.293 38.460 -0.926 0.000 1.228 65 Y HN 0.434 nan 8.280 nan 0.000 0.451 66 I N 3.688 124.298 120.570 0.068 0.000 2.328 66 I HA 0.409 4.578 4.170 -0.002 0.000 0.287 66 I C -0.103 176.119 176.117 0.175 0.000 1.012 66 I CA -0.303 61.060 61.300 0.106 0.000 1.195 66 I CB 1.199 39.269 38.000 0.116 0.000 1.350 66 I HN 0.687 nan 8.210 nan 0.000 0.464 67 T N 2.283 116.974 114.554 0.229 0.000 2.930 67 T HA 0.580 4.929 4.350 -0.002 0.000 0.290 67 T C 0.284 175.143 174.700 0.265 0.000 1.052 67 T CA -0.823 61.446 62.100 0.281 0.000 1.017 67 T CB 1.680 70.774 68.868 0.377 0.000 1.137 67 T HN 0.589 nan 8.240 nan 0.000 0.511 68 M N 1.455 121.193 119.600 0.230 0.000 2.302 68 M HA -0.215 4.264 4.480 -0.002 0.000 0.200 68 M C 0.098 176.510 176.300 0.186 0.000 0.366 68 M CA 0.357 55.776 55.300 0.198 0.000 0.440 68 M CB -2.047 30.663 32.600 0.184 0.000 1.475 68 M HN 0.920 nan 8.290 nan 0.000 0.905 69 N N -0.451 118.355 118.700 0.178 0.000 2.725 69 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 69 N C 0.843 176.432 175.510 0.132 0.000 1.103 69 N CA 2.195 55.333 53.050 0.147 0.000 0.707 69 N CB -1.318 37.252 38.487 0.139 0.000 1.043 69 N HN 1.064 nan 8.380 nan 0.000 0.553 70 G N -2.225 106.669 108.800 0.157 0.000 2.213 70 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.226 70 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.226 70 G C 0.867 175.935 174.900 0.281 0.000 0.992 70 G CA 0.718 45.917 45.100 0.165 0.000 0.632 70 G HN 1.028 nan 8.290 nan 0.000 0.511 71 A N -1.035 121.939 122.820 0.257 0.000 2.206 71 A HA 0.567 4.886 4.320 -0.002 0.000 0.211 71 A C 0.510 178.237 177.584 0.239 0.000 1.158 71 A CA 1.504 53.685 52.037 0.240 0.000 0.761 71 A CB -0.010 19.093 19.000 0.171 0.000 0.801 71 A HN 1.387 nan 8.150 nan 0.000 0.473 72 Y N -0.936 119.451 120.300 0.144 0.000 2.294 72 Y HA 0.425 4.973 4.550 -0.002 0.000 0.329 72 Y C -1.166 174.884 175.900 0.249 0.000 1.135 72 Y CA -1.249 56.940 58.100 0.148 0.000 1.213 72 Y CB 0.864 39.403 38.460 0.132 0.000 1.141 72 Y HN 0.072 nan 8.280 nan 0.000 0.446 73 C N 6.745 126.046 119.300 0.003 0.000 2.455 73 C HA 0.855 5.314 4.460 -0.002 0.000 0.320 73 C C -0.919 174.095 174.990 0.040 0.000 1.226 73 C CA -0.912 58.131 59.018 0.041 0.000 1.569 73 C CB -0.222 27.571 27.740 0.088 0.000 2.200 73 C HN 0.732 nan 8.230 nan 0.000 0.491 74 F N 0.155 120.115 119.950 0.017 0.000 2.654 74 F HA 0.838 5.364 4.527 -0.001 0.000 0.308 74 F C -1.293 174.577 175.800 0.116 0.000 1.108 74 F CA -1.198 56.799 58.000 -0.004 0.000 0.957 74 F CB 1.024 40.012 39.000 -0.020 0.000 1.309 74 F HN 0.211 nan 8.300 nan 0.000 0.446 75 V N 2.868 122.918 119.914 0.227 0.000 2.447 75 V HA 0.691 4.810 4.120 -0.002 0.000 0.292 75 V C 0.604 176.859 176.094 0.269 0.000 1.021 75 V CA 0.004 62.432 62.300 0.213 0.000 0.850 75 V CB 0.401 32.201 31.823 -0.037 0.000 1.005 75 V HN 1.569 nan 8.190 nan 0.000 0.426 76 G N 4.914 113.928 108.800 0.356 0.000 2.591 76 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.298 76 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.298 76 G C 0.567 175.627 174.900 0.266 0.000 1.195 76 G CA 0.605 45.877 45.100 0.287 0.000 0.989 76 G HN 0.604 nan 8.290 nan 0.000 0.551 77 E N 1.820 122.113 120.200 0.154 0.000 2.479 77 E HA 0.119 4.468 4.350 -0.002 0.000 0.193 77 E C 1.044 177.688 176.600 0.073 0.000 1.049 77 E CA 0.387 56.835 56.400 0.080 0.000 0.870 77 E CB 0.442 30.172 29.700 0.050 0.000 0.944 77 E HN 0.641 nan 8.360 nan 0.000 0.492 78 E N 1.509 121.772 120.200 0.106 0.000 2.130 78 E HA 0.193 4.541 4.350 -0.002 0.000 0.284 78 E C -0.627 176.014 176.600 0.068 0.000 1.018 78 E CA -0.342 56.098 56.400 0.068 0.000 0.817 78 E CB 0.989 30.722 29.700 0.055 0.000 1.078 78 E HN -0.248 nan 8.360 nan 0.000 0.396 79 V N 7.354 127.278 119.914 0.017 0.000 2.521 79 V HA -0.003 4.116 4.120 -0.002 0.000 0.286 79 V C 1.263 177.335 176.094 -0.037 0.000 1.034 79 V CA 0.378 62.647 62.300 -0.053 0.000 1.045 79 V CB 0.556 32.279 31.823 -0.166 0.000 0.974 79 V HN 0.729 nan 8.190 nan 0.000 0.480 80 I N 2.274 122.825 120.570 -0.032 0.000 3.854 80 I HA 0.433 4.602 4.170 -0.002 0.000 0.312 80 I C 0.151 176.331 176.117 0.106 0.000 1.273 80 I CA 0.284 61.592 61.300 0.012 0.000 1.298 80 I CB 0.456 38.426 38.000 -0.050 0.000 1.071 80 I HN 0.529 nan 8.210 nan 0.000 0.428 81 Y N 2.648 122.894 120.300 -0.090 0.000 2.521 81 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 81 Y C -1.748 174.095 175.900 -0.095 0.000 1.176 81 Y CA -1.502 56.561 58.100 -0.062 0.000 1.079 81 Y CB 1.111 39.551 38.460 -0.034 0.000 1.341 81 Y HN 0.248 nan 8.280 nan 0.000 0.456 82 K N 2.662 122.501 120.400 -0.935 0.000 2.548 82 K HA 0.931 5.250 4.320 -0.002 0.000 0.282 82 K C -1.590 174.533 176.600 -0.794 0.000 1.006 82 K CA -0.649 55.238 56.287 -0.667 0.000 0.892 82 K CB 2.209 34.588 32.500 -0.201 0.000 1.499 82 K HN 0.840 nan 8.250 nan 0.000 0.433 83 S N -0.417 115.078 115.700 -0.341 0.000 2.671 83 S HA 0.893 5.362 4.470 -0.002 0.000 0.277 83 S C -1.361 173.220 174.600 -0.031 0.000 1.165 83 S CA -0.627 57.471 58.200 -0.170 0.000 0.822 83 S CB 1.675 64.843 63.200 -0.055 0.000 1.150 83 S HN 1.122 nan 8.310 nan 0.000 0.479 84 A N 0.438 123.260 122.820 0.003 0.000 2.515 84 A HA 0.764 5.082 4.320 -0.002 0.000 0.298 84 A C -0.895 176.714 177.584 0.043 0.000 1.059 84 A CA -0.904 51.150 52.037 0.028 0.000 0.698 84 A CB 0.852 19.866 19.000 0.023 0.000 1.289 84 A HN 0.848 nan 8.150 nan 0.000 0.404 85 I N 2.082 122.685 120.570 0.055 0.000 2.474 85 I HA 0.234 4.403 4.170 -0.002 0.000 0.287 85 I C -1.971 174.179 176.117 0.055 0.000 1.048 85 I CA -1.669 59.666 61.300 0.059 0.000 1.383 85 I CB 1.093 39.136 38.000 0.073 0.000 1.412 85 I HN 0.391 nan 8.210 nan 0.000 0.531 86 P HA -0.084 nan 4.420 nan 0.000 0.261 86 P C 0.155 177.485 177.300 0.049 0.000 1.173 86 P CA 0.170 63.295 63.100 0.042 0.000 0.760 86 P CB 0.510 32.231 31.700 0.035 0.000 0.783 87 Q N 2.871 122.698 119.800 0.045 0.000 2.181 87 Q HA -0.222 4.117 4.340 -0.002 0.000 0.205 87 Q C 1.521 177.552 176.000 0.051 0.000 0.980 87 Q CA 1.814 57.647 55.803 0.049 0.000 0.862 87 Q CB -0.321 28.440 28.738 0.038 0.000 0.905 87 Q HN 0.506 nan 8.270 nan 0.000 0.429 88 E N -0.237 119.988 120.200 0.041 0.000 2.118 88 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 88 E C 1.805 178.434 176.600 0.047 0.000 0.992 88 E CA 1.320 57.743 56.400 0.038 0.000 0.804 88 E CB -0.015 29.701 29.700 0.028 0.000 0.741 88 E HN 0.522 nan 8.360 nan 0.000 0.458 89 E N 0.172 120.402 120.200 0.050 0.000 2.158 89 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 89 E C 2.223 178.877 176.600 0.090 0.000 0.982 89 E CA 0.587 57.019 56.400 0.053 0.000 0.823 89 E CB 0.186 29.909 29.700 0.038 0.000 0.766 89 E HN 0.060 nan 8.360 nan 0.000 0.468 90 V N 2.031 122.014 119.914 0.116 0.000 2.287 90 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 90 V C 2.155 178.369 176.094 0.200 0.000 1.053 90 V CA 1.856 64.274 62.300 0.196 0.000 1.027 90 V CB -0.426 31.508 31.823 0.184 0.000 0.646 90 V HN 0.197 nan 8.190 nan 0.000 0.447 91 K N 0.194 120.666 120.400 0.120 0.000 2.057 91 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 91 K C 2.303 178.963 176.600 0.100 0.000 1.049 91 K CA 1.512 57.856 56.287 0.095 0.000 0.931 91 K CB -0.422 32.112 32.500 0.056 0.000 0.714 91 K HN 0.485 nan 8.250 nan 0.000 0.440 92 A N 1.112 123.985 122.820 0.088 0.000 1.930 92 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 92 A C 2.104 179.758 177.584 0.116 0.000 1.175 92 A CA 1.376 53.460 52.037 0.077 0.000 0.627 92 A CB -0.342 18.683 19.000 0.042 0.000 0.815 92 A HN 0.229 nan 8.150 nan 0.000 0.443 93 M N 0.229 119.913 119.600 0.140 0.000 2.132 93 M HA 0.052 4.531 4.480 -0.002 0.000 0.263 93 M C 2.140 178.602 176.300 0.270 0.000 1.065 93 M CA 1.594 57.006 55.300 0.185 0.000 1.122 93 M CB -0.666 32.023 32.600 0.148 0.000 1.365 93 M HN 0.357 nan 8.290 nan 0.000 0.411 94 A N -0.104 122.912 122.820 0.326 0.000 1.883 94 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 94 A C 2.388 179.914 177.584 -0.096 0.000 1.186 94 A CA 2.308 54.528 52.037 0.305 0.000 0.624 94 A CB -1.535 17.659 19.000 0.322 0.000 0.822 94 A HN 0.641 nan 8.150 nan 0.000 0.444 95 A N -1.404 121.408 122.820 -0.014 0.000 1.902 95 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 95 A C 2.066 179.607 177.584 -0.073 0.000 1.181 95 A CA 1.625 53.617 52.037 -0.076 0.000 0.623 95 A CB -0.709 18.294 19.000 0.004 0.000 0.818 95 A HN 0.691 nan 8.150 nan 0.000 0.443 96 F N 0.566 120.455 119.950 -0.102 0.000 2.075 96 F HA -0.239 4.287 4.527 -0.002 0.000 0.297 96 F C 2.476 178.207 175.800 -0.114 0.000 1.113 96 F CA 1.793 59.745 58.000 -0.080 0.000 1.218 96 F CB -0.679 38.303 39.000 -0.030 0.000 0.984 96 F HN 0.306 nan 8.300 nan 0.000 0.472 97 C N 0.326 119.589 119.300 -0.063 0.000 2.429 97 C HA -0.180 4.279 4.460 -0.002 0.000 0.277 97 C C 2.734 177.484 174.990 -0.400 0.000 1.262 97 C CA 1.415 60.344 59.018 -0.150 0.000 1.733 97 C CB -1.290 26.550 27.740 0.166 0.000 2.010 97 C HN 0.632 nan 8.230 nan 0.000 0.483 98 E N 1.099 120.804 120.200 -0.824 0.000 2.077 98 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 98 E C 2.246 178.651 176.600 -0.325 0.000 0.989 98 E CA 1.162 57.129 56.400 -0.722 0.000 0.800 98 E CB -0.167 29.019 29.700 -0.856 0.000 0.746 98 E HN 0.589 nan 8.360 nan 0.000 0.452 99 K N 0.295 120.509 120.400 -0.311 0.000 2.057 99 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 99 K C 1.823 178.271 176.600 -0.252 0.000 1.049 99 K CA 1.236 57.383 56.287 -0.235 0.000 0.931 99 K CB 0.147 32.517 32.500 -0.217 0.000 0.714 99 K HN -0.067 nan 8.250 nan 0.000 0.440 100 K N -0.639 119.536 120.400 -0.376 0.000 2.366 100 K HA 0.006 4.325 4.320 -0.002 0.000 0.198 100 K C 0.985 177.480 176.600 -0.175 0.000 1.044 100 K CA 0.983 57.066 56.287 -0.340 0.000 0.973 100 K CB 0.184 32.351 32.500 -0.556 0.000 0.767 100 K HN 0.501 nan 8.250 nan 0.000 0.475 101 G N 1.793 110.516 108.800 -0.128 0.000 2.160 101 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 101 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 101 G C 0.122 175.029 174.900 0.012 0.000 1.022 101 G CA 0.419 45.498 45.100 -0.035 0.000 0.741 101 G HN 0.251 nan 8.290 nan 0.000 0.508 102 V N -3.065 116.870 119.914 0.036 0.000 2.815 102 V HA 0.989 5.107 4.120 -0.002 0.000 0.314 102 V C -2.194 174.029 176.094 0.216 0.000 1.064 102 V CA -2.582 59.779 62.300 0.101 0.000 0.952 102 V CB 2.369 34.258 31.823 0.109 0.000 1.020 102 V HN 0.092 nan 8.190 nan 0.000 0.439 103 P HA 0.495 nan 4.420 nan 0.000 0.278 103 P C -0.976 176.485 177.300 0.268 0.000 1.258 103 P CA -0.442 62.736 63.100 0.130 0.000 0.811 103 P CB 1.436 33.014 31.700 -0.203 0.000 1.063 104 C N 2.261 121.682 119.300 0.203 0.000 2.891 104 C HA 0.555 5.013 4.460 -0.002 0.000 0.342 104 C C -0.530 174.438 174.990 -0.038 0.000 1.126 104 C CA -0.593 58.498 59.018 0.123 0.000 1.322 104 C CB -0.018 27.809 27.740 0.145 0.000 1.763 104 C HN 0.465 nan 8.230 nan 0.000 0.491 105 I N 4.583 125.072 120.570 -0.134 0.000 2.396 105 I HA 0.440 4.608 4.170 -0.002 0.000 0.292 105 I C -0.766 175.168 176.117 -0.305 0.000 0.999 105 I CA 0.063 61.300 61.300 -0.106 0.000 1.310 105 I CB 0.850 38.803 38.000 -0.080 0.000 1.404 105 I HN 0.469 nan 8.210 nan 0.000 0.496 106 F N 5.188 125.150 119.950 0.020 0.000 2.477 106 F HA 0.449 4.976 4.527 -0.000 0.000 0.335 106 F C -0.278 175.533 175.800 0.017 0.000 1.130 106 F CA -0.814 57.204 58.000 0.030 0.000 0.948 106 F CB 1.639 40.655 39.000 0.027 0.000 1.154 106 F HN -0.027 nan 8.300 nan 0.000 0.439 107 V N 3.220 123.215 119.914 0.136 0.000 2.370 107 V HA 0.416 4.535 4.120 -0.002 0.000 0.283 107 V C -0.132 175.986 176.094 0.041 0.000 1.023 107 V CA -0.878 61.462 62.300 0.067 0.000 0.857 107 V CB 1.270 33.113 31.823 0.035 0.000 0.985 107 V HN 0.716 nan 8.190 nan 0.000 0.443 108 E N 2.070 122.272 120.200 0.004 0.000 2.254 108 E HA 0.309 4.658 4.350 -0.002 0.000 0.258 108 E C 0.789 177.292 176.600 -0.162 0.000 1.033 108 E CA -0.622 55.754 56.400 -0.040 0.000 0.893 108 E CB 1.663 31.359 29.700 -0.008 0.000 1.204 108 E HN 0.757 nan 8.360 nan 0.000 0.425 109 E N 0.154 120.213 120.200 -0.236 0.000 2.085 109 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 109 E C 0.543 176.744 176.600 -0.664 0.000 0.994 109 E CA 1.319 57.398 56.400 -0.535 0.000 0.801 109 E CB 0.169 29.572 29.700 -0.496 0.000 0.743 109 E HN 0.417 nan 8.360 nan 0.000 0.453 110 H N -0.859 118.146 119.070 -0.108 0.000 2.750 110 H HA 0.386 4.941 4.556 -0.002 0.000 0.252 110 H C -0.529 174.765 175.328 -0.057 0.000 1.176 110 H CA -0.282 55.714 56.048 -0.087 0.000 0.987 110 H CB 0.338 30.064 29.762 -0.059 0.000 1.810 110 H HN 0.019 nan 8.280 nan 0.000 0.630 111 N N 0.663 119.379 118.700 0.027 0.000 2.591 111 N HA 0.364 5.103 4.740 -0.002 0.000 0.263 111 N C -1.245 174.274 175.510 0.016 0.000 1.308 111 N CA -0.441 52.624 53.050 0.025 0.000 0.837 111 N CB 3.326 41.830 38.487 0.029 0.000 1.548 111 N HN 0.092 nan 8.380 nan 0.000 0.493 112 I N 0.298 120.886 120.570 0.031 0.000 2.722 112 I HA 0.502 4.670 4.170 -0.002 0.000 0.295 112 I C -1.151 175.002 176.117 0.060 0.000 1.161 112 I CA -0.161 61.170 61.300 0.052 0.000 1.032 112 I CB 1.709 39.743 38.000 0.056 0.000 1.244 112 I HN 0.453 nan 8.210 nan 0.000 0.421 113 S N 4.938 120.690 115.700 0.087 0.000 2.588 113 S HA 0.671 5.140 4.470 -0.002 0.000 0.275 113 S C -1.461 173.196 174.600 0.095 0.000 1.130 113 S CA -0.588 57.655 58.200 0.072 0.000 0.855 113 S CB 2.334 65.564 63.200 0.051 0.000 1.116 113 S HN 0.499 nan 8.310 nan 0.000 0.472 114 V N 0.868 120.805 119.914 0.038 0.000 2.735 114 V HA 0.620 4.739 4.120 -0.002 0.000 0.310 114 V C -1.206 174.832 176.094 -0.093 0.000 1.061 114 V CA -0.468 61.830 62.300 -0.003 0.000 0.913 114 V CB 1.158 32.953 31.823 -0.046 0.000 1.005 114 V HN 1.111 nan 8.190 nan 0.000 0.428 115 C N 5.901 125.087 119.300 -0.190 0.000 2.303 115 C HA 0.542 5.001 4.460 -0.002 0.000 0.326 115 C C 0.143 174.876 174.990 -0.427 0.000 1.285 115 C CA -0.736 57.958 59.018 -0.540 0.000 1.675 115 C CB 0.801 27.717 27.740 -1.373 0.000 2.289 115 C HN 0.949 nan 8.230 nan 0.000 0.512 116 Q N 0.625 120.255 119.800 -0.284 0.000 2.439 116 Q HA -0.168 4.171 4.340 -0.002 0.000 0.325 116 Q C -2.152 173.790 176.000 -0.097 0.000 1.372 116 Q CA 0.624 56.367 55.803 -0.100 0.000 0.909 116 Q CB -1.516 27.261 28.738 0.065 0.000 1.167 116 Q HN 0.680 nan 8.270 nan 0.000 0.418 117 P HA 0.029 nan 4.420 nan 0.000 0.267 117 P C 0.173 177.391 177.300 -0.137 0.000 1.205 117 P CA 0.366 63.357 63.100 -0.183 0.000 0.765 117 P CB 0.691 32.314 31.700 -0.128 0.000 0.828 118 N N 1.759 120.348 118.700 -0.185 0.000 3.379 118 N HA 0.110 4.849 4.740 -0.002 0.000 0.350 118 N C 0.962 176.396 175.510 -0.127 0.000 1.553 118 N CA -0.534 52.448 53.050 -0.113 0.000 0.712 118 N CB -0.158 38.285 38.487 -0.074 0.000 1.880 118 N HN 0.167 nan 8.380 nan 0.000 0.648 119 E N -0.500 119.659 120.200 -0.069 0.000 2.160 119 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 119 E C 1.422 177.985 176.600 -0.061 0.000 0.991 119 E CA 1.669 58.045 56.400 -0.040 0.000 0.810 119 E CB -0.245 29.452 29.700 -0.005 0.000 0.742 119 E HN 0.520 nan 8.360 nan 0.000 0.466 120 M N -0.261 119.284 119.600 -0.091 0.000 2.175 120 M HA -0.072 4.406 4.480 -0.002 0.000 0.264 120 M C 2.215 178.385 176.300 -0.217 0.000 1.063 120 M CA 0.870 56.144 55.300 -0.042 0.000 1.119 120 M CB -0.829 31.804 32.600 0.055 0.000 1.377 120 M HN 0.099 nan 8.290 nan 0.000 0.415 121 V N 0.250 119.806 119.914 -0.597 0.000 2.358 121 V HA -0.248 3.870 4.120 -0.002 0.000 0.246 121 V C 2.493 178.234 176.094 -0.589 0.000 1.047 121 V CA 1.735 63.513 62.300 -0.871 0.000 1.035 121 V CB -0.806 30.427 31.823 -0.982 0.000 0.658 121 V HN 0.472 nan 8.190 nan 0.000 0.452 122 K N 0.605 120.805 120.400 -0.333 0.000 2.032 122 K HA -0.269 4.050 4.320 -0.002 0.000 0.209 122 K C 2.334 178.961 176.600 0.045 0.000 1.048 122 K CA 2.082 58.332 56.287 -0.061 0.000 0.927 122 K CB -0.209 32.329 32.500 0.062 0.000 0.712 122 K HN 0.386 nan 8.250 nan 0.000 0.441 123 K N 0.364 120.795 120.400 0.051 0.000 2.025 123 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 123 K C 1.993 178.727 176.600 0.224 0.000 1.049 123 K CA 1.723 58.090 56.287 0.134 0.000 0.933 123 K CB -0.059 32.507 32.500 0.110 0.000 0.714 123 K HN 0.179 nan 8.250 nan 0.000 0.438 124 I N -0.696 120.028 120.570 0.258 0.000 2.522 124 I HA -0.081 4.088 4.170 -0.002 0.000 0.240 124 I C 2.017 178.353 176.117 0.365 0.000 1.078 124 I CA 0.466 62.008 61.300 0.403 0.000 1.422 124 I CB -0.461 37.842 38.000 0.504 0.000 1.188 124 I HN -0.057 nan 8.210 nan 0.000 0.442 125 F N 0.500 120.454 119.950 0.007 0.000 2.146 125 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 125 F C 2.331 178.206 175.800 0.124 0.000 1.096 125 F CA 1.565 59.542 58.000 -0.039 0.000 1.275 125 F CB -0.636 38.233 39.000 -0.219 0.000 1.008 125 F HN 0.021 nan 8.300 nan 0.000 0.480 126 Y N -0.996 119.447 120.300 0.239 0.000 2.239 126 Y HA -0.089 4.459 4.550 -0.002 0.000 0.293 126 Y C 2.227 178.227 175.900 0.166 0.000 1.126 126 Y CA 0.112 58.295 58.100 0.137 0.000 1.128 126 Y CB -0.289 38.219 38.460 0.080 0.000 1.066 126 Y HN -0.155 nan 8.280 nan 0.000 0.516 127 D N -0.006 120.607 120.400 0.355 0.000 2.149 127 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 127 D C 1.644 178.217 176.300 0.455 0.000 0.972 127 D CA 1.095 55.298 54.000 0.339 0.000 0.835 127 D CB -0.276 40.679 40.800 0.260 0.000 0.966 127 D HN 0.205 nan 8.370 nan 0.000 0.476 128 F N 0.764 120.855 119.950 0.235 0.000 2.220 128 F HA 0.168 4.694 4.527 -0.002 0.000 0.290 128 F C 1.790 177.724 175.800 0.223 0.000 1.080 128 F CA 0.701 58.828 58.000 0.211 0.000 1.318 128 F CB -0.320 38.761 39.000 0.135 0.000 1.063 128 F HN -0.192 nan 8.300 nan 0.000 0.498 129 L N -0.625 120.598 121.223 -0.000 0.000 2.567 129 L HA 0.065 4.404 4.340 -0.002 0.000 0.225 129 L C 0.275 177.151 176.870 0.009 0.000 1.119 129 L CA 0.461 55.204 54.840 -0.161 0.000 0.871 129 L CB -0.792 41.117 42.059 -0.250 0.000 1.036 129 L HN 0.291 nan 8.230 nan 0.000 0.459 130 H N -1.370 117.644 119.070 -0.093 0.000 2.862 130 H HA -0.127 4.428 4.556 -0.002 0.000 0.290 130 H C 0.093 175.400 175.328 -0.035 0.000 1.211 130 H CA -0.350 55.627 56.048 -0.118 0.000 1.140 130 H CB -1.378 28.185 29.762 -0.332 0.000 1.341 130 H HN 0.074 nan 8.280 nan 0.000 0.392 131 V N 1.619 121.625 119.914 0.154 0.000 2.614 131 V HA 0.005 4.124 4.120 -0.002 0.000 0.291 131 V C 1.013 177.204 176.094 0.162 0.000 1.049 131 V CA -0.209 62.193 62.300 0.171 0.000 1.038 131 V CB 1.159 33.118 31.823 0.227 0.000 0.980 131 V HN 0.318 nan 8.190 nan 0.000 0.481 132 N N 2.328 121.059 118.700 0.052 0.000 2.453 132 N HA 0.145 4.884 4.740 -0.002 0.000 0.253 132 N C -0.274 175.155 175.510 -0.136 0.000 1.252 132 N CA -0.316 52.688 53.050 -0.075 0.000 0.917 132 N CB 0.751 39.211 38.487 -0.044 0.000 1.117 132 N HN 0.416 nan 8.380 nan 0.000 0.442 133 V N 2.570 122.260 119.914 -0.373 0.000 2.540 133 V HA 0.024 4.143 4.120 -0.002 0.000 0.297 133 V C 0.863 176.909 176.094 -0.079 0.000 1.024 133 V CA 0.102 62.116 62.300 -0.476 0.000 1.105 133 V CB -0.360 31.205 31.823 -0.431 0.000 0.938 133 V HN 0.404 nan 8.190 nan 0.000 0.482 134 I N 7.669 128.300 120.570 0.102 0.000 2.365 134 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 134 I C -2.010 174.143 176.117 0.060 0.000 1.004 134 I CA -1.862 59.504 61.300 0.110 0.000 1.311 134 I CB 1.400 39.501 38.000 0.169 0.000 1.401 134 I HN 0.461 nan 8.210 nan 0.000 0.491 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -0.588 176.712 177.300 0.001 0.000 1.216 135 P CA -0.208 62.896 63.100 0.007 0.000 0.776 135 P CB 0.410 32.110 31.700 -0.000 0.000 0.881 136 T N 1.826 116.371 114.554 -0.016 0.000 2.869 136 T HA 0.441 4.790 4.350 -0.002 0.000 0.295 136 T C 0.183 174.850 174.700 -0.055 0.000 0.987 136 T CA -0.222 61.853 62.100 -0.041 0.000 1.109 136 T CB 0.297 69.139 68.868 -0.044 0.000 0.932 136 T HN 0.343 nan 8.240 nan 0.000 0.518 137 V N 0.479 120.341 119.914 -0.086 0.000 3.130 137 V HA 0.880 4.999 4.120 -0.002 0.000 0.310 137 V C 0.081 176.082 176.094 -0.155 0.000 1.158 137 V CA -1.261 60.980 62.300 -0.098 0.000 1.029 137 V CB 1.811 33.580 31.823 -0.092 0.000 1.057 137 V HN 0.902 nan 8.190 nan 0.000 0.436 138 S N 0.765 116.392 115.700 -0.121 0.000 2.593 138 S HA 0.399 4.868 4.470 -0.002 0.000 0.269 138 S C 0.562 175.073 174.600 -0.148 0.000 1.334 138 S CA -0.039 58.096 58.200 -0.109 0.000 1.015 138 S CB 0.246 63.428 63.200 -0.030 0.000 0.912 138 S HN 0.687 nan 8.310 nan 0.000 0.541 139 F N 0.527 120.437 119.950 -0.066 0.000 2.171 139 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 139 F C 2.774 178.491 175.800 -0.139 0.000 1.090 139 F CA 1.666 59.603 58.000 -0.105 0.000 1.293 139 F CB -0.157 38.832 39.000 -0.018 0.000 1.013 139 F HN 0.773 nan 8.300 nan 0.000 0.486 140 E N 0.884 121.139 120.200 0.093 0.000 2.058 140 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 140 E C 1.963 178.540 176.600 -0.039 0.000 0.997 140 E CA 1.624 58.037 56.400 0.022 0.000 0.801 140 E CB -0.142 29.570 29.700 0.020 0.000 0.746 140 E HN 0.518 nan 8.360 nan 0.000 0.450 141 E N -0.003 120.158 120.200 -0.064 0.000 2.077 141 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 141 E C 2.054 178.558 176.600 -0.161 0.000 0.989 141 E CA 0.918 57.264 56.400 -0.091 0.000 0.800 141 E CB -0.148 29.501 29.700 -0.084 0.000 0.746 141 E HN 0.320 nan 8.360 nan 0.000 0.452 142 A N 0.926 123.575 122.820 -0.285 0.000 1.940 142 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 142 A C 2.308 179.612 177.584 -0.467 0.000 1.176 142 A CA 1.587 53.288 52.037 -0.561 0.000 0.631 142 A CB -0.477 17.763 19.000 -1.267 0.000 0.814 142 A HN 0.111 nan 8.150 nan 0.000 0.446 143 S N 0.394 115.926 115.700 -0.279 0.000 2.440 143 S HA -0.108 4.361 4.470 -0.002 0.000 0.238 143 S C 1.383 175.950 174.600 -0.055 0.000 1.010 143 S CA 1.261 59.395 58.200 -0.110 0.000 0.972 143 S CB -0.314 62.870 63.200 -0.027 0.000 0.774 143 S HN 0.680 nan 8.310 nan 0.000 0.501 144 N N 0.634 119.294 118.700 -0.068 0.000 2.236 144 N HA 0.138 4.876 4.740 -0.002 0.000 0.196 144 N C -0.083 175.413 175.510 -0.022 0.000 1.114 144 N CA 0.220 53.252 53.050 -0.031 0.000 0.859 144 N CB 0.406 38.876 38.487 -0.027 0.000 0.982 144 N HN 0.419 nan 8.380 nan 0.000 0.493 145 K N 1.110 121.490 120.400 -0.034 0.000 2.126 145 K HA 0.174 4.493 4.320 -0.002 0.000 0.257 145 K C 0.071 176.687 176.600 0.025 0.000 1.007 145 K CA -0.394 55.888 56.287 -0.008 0.000 0.928 145 K CB 0.936 33.427 32.500 -0.014 0.000 1.013 145 K HN -0.071 nan 8.250 nan 0.000 0.473 146 E N 2.005 122.222 120.200 0.028 0.000 2.070 146 E HA 0.113 4.461 4.350 -0.002 0.000 0.282 146 E C -0.711 175.917 176.600 0.047 0.000 1.104 146 E CA -0.179 56.242 56.400 0.035 0.000 0.876 146 E CB 0.707 30.422 29.700 0.024 0.000 1.055 146 E HN 0.162 nan 8.360 nan 0.000 0.401 147 V N 4.930 124.889 119.914 0.075 0.000 2.435 147 V HA 0.246 4.364 4.120 -0.002 0.000 0.290 147 V C 1.472 177.611 176.094 0.074 0.000 1.030 147 V CA -0.406 61.957 62.300 0.104 0.000 0.881 147 V CB 1.469 33.412 31.823 0.201 0.000 0.983 147 V HN 0.611 nan 8.190 nan 0.000 0.445 148 I N 2.340 122.942 120.570 0.052 0.000 2.494 148 I HA 0.116 4.285 4.170 -0.002 0.000 0.250 148 I C 0.937 177.091 176.117 0.063 0.000 1.112 148 I CA 0.860 62.188 61.300 0.046 0.000 1.438 148 I CB 0.287 38.297 38.000 0.017 0.000 1.111 148 I HN 0.629 nan 8.210 nan 0.000 0.431 149 Q N 0.962 120.797 119.800 0.058 0.000 2.345 149 Q HA 0.546 4.885 4.340 -0.002 0.000 0.275 149 Q C -1.460 174.546 176.000 0.010 0.000 1.063 149 Q CA -0.517 55.318 55.803 0.052 0.000 0.819 149 Q CB 2.432 31.212 28.738 0.071 0.000 1.356 149 Q HN 0.087 nan 8.270 nan 0.000 0.418 150 M N 1.751 121.327 119.600 -0.040 0.000 2.456 150 M HA 0.455 4.934 4.480 -0.002 0.000 0.324 150 M C -0.939 175.280 176.300 -0.135 0.000 1.124 150 M CA -0.628 54.554 55.300 -0.198 0.000 0.959 150 M CB 2.441 34.876 32.600 -0.276 0.000 1.692 150 M HN 0.516 nan 8.290 nan 0.000 0.444 151 T N 3.435 117.878 114.554 -0.186 0.000 3.155 151 T HA 0.374 4.723 4.350 -0.002 0.000 0.384 151 T C -2.613 171.981 174.700 -0.178 0.000 1.351 151 T CA -1.216 60.802 62.100 -0.136 0.000 1.198 151 T CB 0.277 69.068 68.868 -0.128 0.000 1.106 151 T HN 0.363 nan 8.240 nan 0.000 0.564 152 P HA 0.299 nan 4.420 nan 0.000 0.280 152 P C -0.695 176.586 177.300 -0.033 0.000 1.244 152 P CA -0.601 62.511 63.100 0.021 0.000 0.784 152 P CB 0.674 32.413 31.700 0.065 0.000 0.913 153 F N 4.062 124.040 119.950 0.047 0.000 2.626 153 F HA 0.263 4.789 4.527 -0.002 0.000 0.353 153 F C 0.998 176.857 175.800 0.099 0.000 1.230 153 F CA -0.255 57.797 58.000 0.085 0.000 1.298 153 F CB -0.565 38.442 39.000 0.013 0.000 1.670 153 F HN 0.143 nan 8.300 nan 0.000 0.633 154 I N -1.287 119.369 120.570 0.143 0.000 2.603 154 I HA 0.653 4.822 4.170 -0.002 0.000 0.300 154 I C 0.327 176.477 176.117 0.055 0.000 1.017 154 I CA -0.946 60.433 61.300 0.132 0.000 1.098 154 I CB 1.807 39.906 38.000 0.166 0.000 1.279 154 I HN 0.185 nan 8.210 nan 0.000 0.437 155 T N -0.259 114.326 114.554 0.052 0.000 2.788 155 T HA 0.161 4.510 4.350 -0.002 0.000 0.287 155 T C 0.884 175.573 174.700 -0.017 0.000 1.007 155 T CA 0.073 62.170 62.100 -0.005 0.000 1.005 155 T CB 1.526 70.395 68.868 0.001 0.000 1.012 155 T HN 0.910 nan 8.240 nan 0.000 0.530 156 E N 0.006 120.176 120.200 -0.049 0.000 2.077 156 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 156 E C 2.030 178.617 176.600 -0.022 0.000 0.989 156 E CA 1.458 57.831 56.400 -0.046 0.000 0.800 156 E CB -0.128 29.538 29.700 -0.057 0.000 0.746 156 E HN 0.836 nan 8.360 nan 0.000 0.452 157 E N 0.206 120.401 120.200 -0.009 0.000 2.058 157 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 157 E C 1.949 178.574 176.600 0.041 0.000 0.997 157 E CA 1.579 57.985 56.400 0.010 0.000 0.801 157 E CB 0.010 29.717 29.700 0.013 0.000 0.746 157 E HN 0.374 nan 8.360 nan 0.000 0.450 158 E N 0.235 120.482 120.200 0.078 0.000 2.110 158 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 158 E C 2.069 178.718 176.600 0.081 0.000 0.988 158 E CA 1.022 57.532 56.400 0.184 0.000 0.804 158 E CB -0.073 29.772 29.700 0.242 0.000 0.745 158 E HN 0.317 nan 8.360 nan 0.000 0.458 159 E N 0.996 121.199 120.200 0.004 0.000 2.085 159 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 159 E C 1.632 178.164 176.600 -0.113 0.000 0.994 159 E CA 1.054 57.406 56.400 -0.079 0.000 0.801 159 E CB 0.214 29.879 29.700 -0.059 0.000 0.743 159 E HN -0.033 nan 8.360 nan 0.000 0.453 160 K N 0.639 121.001 120.400 -0.063 0.000 2.211 160 K HA -0.138 4.181 4.320 -0.002 0.000 0.203 160 K C 1.923 178.477 176.600 -0.078 0.000 1.050 160 K CA 0.971 57.220 56.287 -0.063 0.000 0.945 160 K CB -0.217 32.262 32.500 -0.034 0.000 0.732 160 K HN 0.349 nan 8.250 nan 0.000 0.451 161 E N 0.517 120.677 120.200 -0.067 0.000 2.107 161 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 161 E C 1.710 178.162 176.600 -0.247 0.000 0.982 161 E CA 0.620 56.989 56.400 -0.051 0.000 0.809 161 E CB 0.253 30.037 29.700 0.140 0.000 0.756 161 E HN -0.013 nan 8.360 nan 0.000 0.459 162 V N 0.839 120.398 119.914 -0.591 0.000 3.235 162 V HA -0.090 4.029 4.120 -0.002 0.000 0.259 162 V C 2.039 177.916 176.094 -0.362 0.000 1.133 162 V CA 0.496 62.317 62.300 -0.797 0.000 1.128 162 V CB -0.043 30.902 31.823 -1.463 0.000 0.757 162 V HN 0.286 nan 8.190 nan 0.000 0.469 163 L N 2.272 123.352 121.223 -0.239 0.000 2.021 163 L HA -0.067 4.272 4.340 -0.002 0.000 0.215 163 L C -0.353 176.455 176.870 -0.103 0.000 1.074 163 L CA 2.829 57.584 54.840 -0.142 0.000 0.760 163 L CB -1.759 40.239 42.059 -0.102 0.000 0.889 163 L HN 0.289 nan 8.230 nan 0.000 0.433 164 P HA -0.099 nan 4.420 nan 0.000 0.228 164 P C 1.445 178.714 177.300 -0.051 0.000 1.151 164 P CA 1.630 64.697 63.100 -0.056 0.000 0.770 164 P CB -0.327 31.347 31.700 -0.043 0.000 0.786 165 S N -0.729 114.927 115.700 -0.073 0.000 2.535 165 S HA 0.077 4.546 4.470 -0.002 0.000 0.214 165 S C 0.976 175.550 174.600 -0.043 0.000 0.980 165 S CA -0.374 57.796 58.200 -0.051 0.000 0.907 165 S CB -1.030 62.140 63.200 -0.050 0.000 0.790 165 S HN 0.240 nan 8.310 nan 0.000 0.510 166 I N -1.294 119.242 120.570 -0.057 0.000 2.692 166 I HA 0.501 4.669 4.170 -0.002 0.000 0.285 166 I C -2.308 173.792 176.117 -0.028 0.000 1.191 166 I CA -2.451 58.828 61.300 -0.034 0.000 1.128 166 I CB 1.329 39.304 38.000 -0.040 0.000 1.585 166 I HN -0.159 nan 8.210 nan 0.000 0.558 167 P HA -0.088 nan 4.420 nan 0.000 0.226 167 P C 1.163 178.458 177.300 -0.008 0.000 1.153 167 P CA 1.396 64.486 63.100 -0.015 0.000 0.777 167 P CB 0.223 31.917 31.700 -0.010 0.000 0.794 168 T N -5.139 109.414 114.554 -0.001 0.000 2.959 168 T HA 0.147 4.495 4.350 -0.002 0.000 0.254 168 T C 0.891 175.596 174.700 0.008 0.000 1.003 168 T CA -0.136 61.967 62.100 0.005 0.000 0.950 168 T CB -0.931 67.944 68.868 0.012 0.000 1.090 168 T HN -0.076 nan 8.240 nan 0.000 0.503 169 C N 3.208 122.513 119.300 0.008 0.000 2.656 169 C HA 0.456 4.915 4.460 -0.002 0.000 0.391 169 C C 0.773 175.768 174.990 0.008 0.000 1.300 169 C CA -0.728 58.299 59.018 0.014 0.000 2.302 169 C CB 0.255 28.002 27.740 0.013 0.000 2.655 169 C HN 0.475 nan 8.230 nan 0.000 0.656 170 E N 1.482 121.692 120.200 0.017 0.000 2.331 170 E HA 0.438 4.787 4.350 -0.002 0.000 0.272 170 E C -0.653 175.956 176.600 0.015 0.000 1.036 170 E CA 0.144 56.553 56.400 0.015 0.000 0.864 170 E CB 0.820 30.535 29.700 0.026 0.000 1.035 170 E HN 0.459 nan 8.360 nan 0.000 0.408 171 I N 1.304 121.877 120.570 0.006 0.000 2.448 171 I HA 0.324 4.493 4.170 -0.002 0.000 0.281 171 I C 0.382 176.504 176.117 0.008 0.000 1.027 171 I CA -0.760 60.540 61.300 0.001 0.000 1.111 171 I CB 1.977 39.963 38.000 -0.023 0.000 1.236 171 I HN 0.337 nan 8.210 nan 0.000 0.452 172 G N 5.380 114.198 108.800 0.030 0.000 2.343 172 G HA2 0.701 4.660 3.960 -0.002 0.000 0.319 172 G HA3 0.701 4.660 3.960 -0.002 0.000 0.319 172 G C -0.909 174.007 174.900 0.026 0.000 1.126 172 G CA -0.564 44.568 45.100 0.053 0.000 0.889 172 G HN 0.609 nan 8.290 nan 0.000 0.457 173 R N 1.861 122.370 120.500 0.015 0.000 2.533 173 R HA 0.322 4.661 4.340 -0.002 0.000 0.288 173 R C 0.089 176.412 176.300 0.038 0.000 1.039 173 R CA -1.032 55.013 56.100 -0.091 0.000 0.909 173 R CB 1.154 31.367 30.300 -0.144 0.000 1.195 173 R HN 0.768 nan 8.270 nan 0.000 0.438 174 W N 3.498 124.737 121.300 -0.101 0.000 2.865 174 W HA 0.190 4.848 4.660 -0.002 0.000 0.300 174 W C -1.015 175.509 176.519 0.009 0.000 1.096 174 W CA -0.136 57.205 57.345 -0.007 0.000 1.524 174 W CB 0.265 29.774 29.460 0.081 0.000 0.991 174 W HN 0.309 nan 8.180 nan 0.000 0.571 175 Y N 2.980 122.746 120.300 -0.890 0.000 2.485 175 Y HA 0.415 4.964 4.550 -0.002 0.000 0.345 175 Y C -1.776 173.769 175.900 -0.592 0.000 0.998 175 Y CA -2.792 54.805 58.100 -0.839 0.000 1.059 175 Y CB 2.088 39.648 38.460 -1.501 0.000 1.234 175 Y HN -0.386 nan 8.280 nan 0.000 0.461 176 P HA -0.040 nan 4.420 nan 0.000 0.222 176 P C 0.433 177.539 177.300 -0.323 0.000 1.147 176 P CA 1.808 64.609 63.100 -0.499 0.000 0.790 176 P CB 0.297 31.693 31.700 -0.507 0.000 0.780 177 A N -1.656 121.046 122.820 -0.196 0.000 2.195 177 A HA 0.317 4.636 4.320 -0.002 0.000 0.210 177 A C 0.618 178.302 177.584 0.168 0.000 1.165 177 A CA 0.260 52.371 52.037 0.123 0.000 0.806 177 A CB -0.643 18.614 19.000 0.429 0.000 0.847 177 A HN 0.305 nan 8.150 nan 0.000 0.482 178 F N -4.353 115.495 119.950 -0.169 0.000 2.711 178 F HA 0.802 5.328 4.527 -0.002 0.000 0.313 178 F C -0.636 175.007 175.800 -0.260 0.000 1.141 178 F CA -1.070 56.704 58.000 -0.376 0.000 0.941 178 F CB 0.849 39.336 39.000 -0.857 0.000 1.349 178 F HN 0.099 nan 8.300 nan 0.000 0.464 179 A N 0.642 123.398 122.820 -0.107 0.000 2.515 179 A HA 0.701 5.020 4.320 -0.002 0.000 0.296 179 A C -1.999 175.625 177.584 0.067 0.000 1.094 179 A CA -0.789 51.185 52.037 -0.106 0.000 0.718 179 A CB 1.484 20.424 19.000 -0.100 0.000 1.307 179 A HN 0.728 nan 8.150 nan 0.000 0.408 180 D N 0.997 121.451 120.400 0.091 0.000 2.256 180 D HA 0.489 5.128 4.640 -0.002 0.000 0.240 180 D C -0.885 175.453 176.300 0.063 0.000 1.062 180 D CA 0.053 54.123 54.000 0.117 0.000 0.832 180 D CB 1.869 42.785 40.800 0.194 0.000 1.135 180 D HN 0.166 nan 8.370 nan 0.000 0.484 181 V N 2.424 122.361 119.914 0.038 0.000 2.448 181 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 181 V C 0.478 176.597 176.094 0.042 0.000 1.025 181 V CA -0.450 61.865 62.300 0.025 0.000 0.859 181 V CB 1.616 33.438 31.823 -0.002 0.000 0.988 181 V HN 0.732 nan 8.190 nan 0.000 0.431 182 T N 1.647 116.232 114.554 0.052 0.000 2.838 182 T HA 0.872 5.221 4.350 -0.002 0.000 0.292 182 T C -0.023 174.713 174.700 0.060 0.000 1.113 182 T CA -0.391 61.749 62.100 0.067 0.000 1.008 182 T CB 1.905 70.827 68.868 0.089 0.000 1.259 182 T HN 0.929 nan 8.240 nan 0.000 0.520 183 A N 0.825 123.687 122.820 0.070 0.000 2.327 183 A HA 0.565 4.884 4.320 -0.002 0.000 0.255 183 A C 0.442 178.063 177.584 0.062 0.000 1.099 183 A CA -0.475 51.600 52.037 0.063 0.000 0.801 183 A CB -0.262 18.780 19.000 0.070 0.000 1.062 183 A HN 1.006 nan 8.150 nan 0.000 0.496 184 K N 0.067 120.496 120.400 0.048 0.000 2.504 184 K HA 0.255 4.574 4.320 -0.002 0.000 0.278 184 K C 1.200 177.823 176.600 0.038 0.000 1.025 184 K CA 1.732 58.040 56.287 0.035 0.000 1.093 184 K CB -0.592 31.925 32.500 0.028 0.000 0.873 184 K HN 1.844 nan 8.250 nan 0.000 0.483 185 G N 3.367 112.177 108.800 0.017 0.000 2.234 185 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.260 185 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.260 185 G C -0.540 174.360 174.900 0.001 0.000 0.987 185 G CA 0.263 45.360 45.100 -0.005 0.000 0.625 185 G HN 0.715 nan 8.290 nan 0.000 0.532 186 D N 2.095 122.525 120.400 0.050 0.000 2.422 186 D HA 0.487 5.126 4.640 -0.002 0.000 0.227 186 D C 0.945 177.279 176.300 0.057 0.000 1.190 186 D CA 1.131 55.182 54.000 0.086 0.000 0.905 186 D CB 0.771 41.668 40.800 0.162 0.000 1.034 186 D HN 0.607 nan 8.370 nan 0.000 0.507 187 T N -2.051 112.512 114.554 0.015 0.000 2.864 187 T HA 0.336 4.685 4.350 -0.002 0.000 0.289 187 T C 1.108 175.802 174.700 -0.011 0.000 1.082 187 T CA -0.860 61.244 62.100 0.007 0.000 1.009 187 T CB 2.041 70.893 68.868 -0.027 0.000 1.234 187 T HN -0.018 nan 8.240 nan 0.000 0.526 188 K N -0.004 120.395 120.400 -0.003 0.000 2.209 188 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 188 K C 2.348 178.882 176.600 -0.109 0.000 1.048 188 K CA 1.412 57.684 56.287 -0.025 0.000 0.940 188 K CB -0.153 32.350 32.500 0.006 0.000 0.729 188 K HN 0.729 nan 8.250 nan 0.000 0.451 189 Q N 1.794 121.512 119.800 -0.138 0.000 2.096 189 Q HA -0.266 4.072 4.340 -0.002 0.000 0.204 189 Q C 2.022 177.861 176.000 -0.269 0.000 0.982 189 Q CA 1.879 57.537 55.803 -0.242 0.000 0.850 189 Q CB -0.013 28.497 28.738 -0.379 0.000 0.901 189 Q HN 0.014 nan 8.270 nan 0.000 0.422 190 K N 0.154 120.423 120.400 -0.219 0.000 2.057 190 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 190 K C 1.923 178.401 176.600 -0.203 0.000 1.049 190 K CA 1.914 58.068 56.287 -0.221 0.000 0.931 190 K CB -1.003 31.383 32.500 -0.189 0.000 0.714 190 K HN 0.366 nan 8.250 nan 0.000 0.440 191 G N 0.997 109.717 108.800 -0.133 0.000 2.446 191 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 191 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 191 G C 1.637 176.425 174.900 -0.187 0.000 1.168 191 G CA 1.138 46.179 45.100 -0.099 0.000 0.771 191 G HN 0.345 nan 8.290 nan 0.000 0.551 192 I N 1.000 121.373 120.570 -0.329 0.000 2.163 192 I HA -0.181 3.988 4.170 -0.002 0.000 0.243 192 I C 2.375 178.344 176.117 -0.246 0.000 1.085 192 I CA 1.409 62.367 61.300 -0.569 0.000 1.347 192 I CB -0.256 37.318 38.000 -0.710 0.000 1.044 192 I HN 0.079 nan 8.210 nan 0.000 0.408 193 D N 0.612 120.930 120.400 -0.137 0.000 2.123 193 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 193 D C 2.160 178.416 176.300 -0.072 0.000 0.992 193 D CA 1.137 55.097 54.000 -0.066 0.000 0.833 193 D CB -0.270 40.487 40.800 -0.072 0.000 0.954 193 D HN 0.319 nan 8.370 nan 0.000 0.455 194 E N 0.374 120.506 120.200 -0.114 0.000 2.072 194 E HA -0.103 4.245 4.350 -0.002 0.000 0.191 194 E C 2.382 178.984 176.600 0.004 0.000 0.985 194 E CA 0.266 56.625 56.400 -0.069 0.000 0.801 194 E CB -0.130 29.512 29.700 -0.097 0.000 0.750 194 E HN 0.310 nan 8.360 nan 0.000 0.452 195 I N 1.725 122.278 120.570 -0.027 0.000 2.179 195 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 195 I C 2.702 178.910 176.117 0.151 0.000 1.088 195 I CA 1.024 62.317 61.300 -0.011 0.000 1.357 195 I CB -1.040 36.794 38.000 -0.276 0.000 1.051 195 I HN 0.139 nan 8.210 nan 0.000 0.409 196 I N -0.908 119.723 120.570 0.102 0.000 2.493 196 I HA -0.213 3.956 4.170 -0.002 0.000 0.254 196 I C 2.746 178.955 176.117 0.153 0.000 1.160 196 I CA 1.162 62.560 61.300 0.164 0.000 1.445 196 I CB -0.594 37.474 38.000 0.114 0.000 1.086 196 I HN 0.124 nan 8.210 nan 0.000 0.433 197 R N 0.843 121.403 120.500 0.099 0.000 2.083 197 R HA -0.294 4.044 4.340 -0.002 0.000 0.237 197 R C 2.510 178.863 176.300 0.088 0.000 1.137 197 R CA 2.339 58.481 56.100 0.072 0.000 0.951 197 R CB -0.685 29.639 30.300 0.041 0.000 0.851 197 R HN 0.569 nan 8.270 nan 0.000 0.434 198 H N -0.875 118.204 119.070 0.015 0.000 2.353 198 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 198 H C 1.148 176.379 175.328 -0.163 0.000 1.090 198 H CA 2.284 58.278 56.048 -0.089 0.000 1.327 198 H CB -0.099 29.579 29.762 -0.140 0.000 1.383 198 H HN 0.235 nan 8.280 nan 0.000 0.508 199 F N -0.721 119.284 119.950 0.092 0.000 2.765 199 F HA 0.230 4.756 4.527 -0.002 0.000 0.302 199 F C 1.880 177.694 175.800 0.023 0.000 1.111 199 F CA 0.567 58.605 58.000 0.063 0.000 1.359 199 F CB 0.506 39.610 39.000 0.174 0.000 1.097 199 F HN 0.380 nan 8.300 nan 0.000 0.577 200 G N 1.514 110.397 108.800 0.139 0.000 2.160 200 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.251 200 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.251 200 G C 0.205 175.167 174.900 0.104 0.000 1.008 200 G CA -0.057 45.094 45.100 0.086 0.000 0.724 200 G HN 0.326 nan 8.290 nan 0.000 0.514 201 I N 0.388 121.043 120.570 0.142 0.000 2.440 201 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 201 I C 0.538 176.695 176.117 0.066 0.000 0.995 201 I CA -0.858 60.506 61.300 0.108 0.000 1.306 201 I CB 1.036 39.120 38.000 0.140 0.000 1.407 201 I HN -0.158 nan 8.210 nan 0.000 0.501 202 K N 4.431 124.851 120.400 0.034 0.000 2.118 202 K HA 0.172 4.491 4.320 -0.002 0.000 0.264 202 K C 0.620 177.209 176.600 -0.018 0.000 1.000 202 K CA -0.608 55.681 56.287 0.004 0.000 0.929 202 K CB 1.164 33.659 32.500 -0.008 0.000 1.021 202 K HN 0.409 nan 8.250 nan 0.000 0.463 203 L N 2.133 123.321 121.223 -0.058 0.000 2.127 203 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 203 L C 1.195 177.993 176.870 -0.120 0.000 1.089 203 L CA 1.915 56.678 54.840 -0.128 0.000 0.757 203 L CB -0.276 41.658 42.059 -0.210 0.000 0.899 203 L HN 0.570 nan 8.230 nan 0.000 0.434 204 E N 0.012 120.160 120.200 -0.087 0.000 2.472 204 E HA -0.128 4.221 4.350 -0.002 0.000 0.200 204 E C 1.190 177.749 176.600 -0.068 0.000 1.046 204 E CA 0.722 57.075 56.400 -0.080 0.000 0.871 204 E CB -0.137 29.528 29.700 -0.059 0.000 0.806 204 E HN 0.616 nan 8.360 nan 0.000 0.533 205 E N -0.108 120.063 120.200 -0.048 0.000 2.558 205 E HA 0.074 4.423 4.350 -0.002 0.000 0.205 205 E C -0.235 176.355 176.600 -0.018 0.000 1.006 205 E CA -0.026 56.354 56.400 -0.034 0.000 0.961 205 E CB 0.607 30.301 29.700 -0.010 0.000 1.044 205 E HN 0.129 nan 8.360 nan 0.000 0.465 206 T N -1.409 113.131 114.554 -0.023 0.000 2.918 206 T HA 0.658 5.007 4.350 -0.002 0.000 0.286 206 T C -0.296 174.375 174.700 -0.048 0.000 1.026 206 T CA -0.854 61.277 62.100 0.051 0.000 1.031 206 T CB 2.067 70.999 68.868 0.105 0.000 1.046 206 T HN 0.005 nan 8.240 nan 0.000 0.479 207 M N 2.853 122.450 119.600 -0.006 0.000 2.324 207 M HA 0.509 4.988 4.480 -0.002 0.000 0.288 207 M C -1.124 175.100 176.300 -0.125 0.000 1.097 207 M CA -0.465 54.716 55.300 -0.198 0.000 0.928 207 M CB 2.062 34.471 32.600 -0.319 0.000 1.648 207 M HN 1.021 nan 8.290 nan 0.000 0.460 208 S N 2.992 118.527 115.700 -0.274 0.000 2.607 208 S HA 0.879 5.348 4.470 -0.002 0.000 0.303 208 S C -1.202 173.151 174.600 -0.410 0.000 1.086 208 S CA -0.602 57.515 58.200 -0.139 0.000 0.995 208 S CB 1.548 64.722 63.200 -0.042 0.000 1.084 208 S HN 0.543 nan 8.310 nan 0.000 0.507 209 F N -0.026 119.866 119.950 -0.096 0.000 2.557 209 F HA 0.802 5.328 4.527 -0.002 0.000 0.316 209 F C 0.602 176.426 175.800 0.039 0.000 1.141 209 F CA -0.250 57.741 58.000 -0.015 0.000 0.922 209 F CB 2.409 41.414 39.000 0.008 0.000 1.194 209 F HN 1.123 nan 8.300 nan 0.000 0.443 210 G N 1.286 110.205 108.800 0.198 0.000 2.646 210 G HA2 0.435 4.394 3.960 -0.002 0.000 0.291 210 G HA3 0.435 4.394 3.960 -0.002 0.000 0.291 210 G C -1.170 173.788 174.900 0.096 0.000 1.445 210 G CA -0.738 44.436 45.100 0.123 0.000 0.814 210 G HN 0.540 nan 8.290 nan 0.000 0.495 211 D N -0.987 119.445 120.400 0.054 0.000 2.500 211 D HA 0.270 4.909 4.640 -0.002 0.000 0.218 211 D C 0.825 177.176 176.300 0.085 0.000 1.140 211 D CA 0.519 54.559 54.000 0.066 0.000 0.830 211 D CB 1.100 41.938 40.800 0.062 0.000 1.055 211 D HN 0.774 nan 8.370 nan 0.000 0.512 212 G N -0.754 108.091 108.800 0.075 0.000 2.658 212 G HA2 0.464 4.423 3.960 -0.002 0.000 0.292 212 G HA3 0.464 4.423 3.960 -0.002 0.000 0.292 212 G C 0.825 175.828 174.900 0.171 0.000 1.320 212 G CA -0.365 44.834 45.100 0.164 0.000 0.933 212 G HN -0.016 nan 8.290 nan 0.000 0.476 213 G N 0.420 109.354 108.800 0.225 0.000 2.450 213 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 213 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 213 G C 1.373 176.351 174.900 0.131 0.000 1.130 213 G CA 1.315 46.502 45.100 0.146 0.000 0.760 213 G HN 0.718 nan 8.290 nan 0.000 0.557 214 N N 0.716 119.530 118.700 0.189 0.000 2.521 214 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 214 N C 0.524 176.099 175.510 0.108 0.000 1.146 214 N CA 0.843 53.986 53.050 0.156 0.000 0.893 214 N CB -0.052 38.574 38.487 0.232 0.000 0.975 214 N HN 0.181 nan 8.380 nan 0.000 0.451 215 D N 0.439 120.894 120.400 0.092 0.000 2.367 215 D HA 0.177 4.816 4.640 -0.002 0.000 0.207 215 D C 1.851 178.176 176.300 0.043 0.000 1.034 215 D CA -0.156 53.881 54.000 0.062 0.000 0.861 215 D CB 0.485 41.322 40.800 0.061 0.000 0.943 215 D HN 0.290 nan 8.370 nan 0.000 0.515 216 I N 1.651 122.248 120.570 0.045 0.000 2.208 216 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 216 I C 2.536 178.661 176.117 0.014 0.000 1.097 216 I CA 1.265 62.583 61.300 0.029 0.000 1.363 216 I CB -0.173 37.845 38.000 0.031 0.000 1.051 216 I HN 0.001 nan 8.210 nan 0.000 0.413 217 S N 1.604 117.307 115.700 0.005 0.000 2.382 217 S HA -0.246 4.223 4.470 -0.002 0.000 0.228 217 S C 2.063 176.658 174.600 -0.009 0.000 1.027 217 S CA 1.418 59.608 58.200 -0.017 0.000 0.991 217 S CB -0.684 62.488 63.200 -0.047 0.000 0.823 217 S HN 0.616 nan 8.310 nan 0.000 0.469 218 M N 0.426 120.019 119.600 -0.011 0.000 2.349 218 M HA 0.255 4.734 4.480 -0.002 0.000 0.266 218 M C 1.937 178.227 176.300 -0.017 0.000 1.076 218 M CA 1.124 56.413 55.300 -0.018 0.000 1.126 218 M CB -0.645 31.923 32.600 -0.054 0.000 1.392 218 M HN 0.176 nan 8.290 nan 0.000 0.440 219 L N 0.405 121.622 121.223 -0.010 0.000 2.093 219 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 219 L C 2.814 179.671 176.870 -0.021 0.000 1.085 219 L CA 1.308 56.133 54.840 -0.024 0.000 0.755 219 L CB -0.518 41.538 42.059 -0.005 0.000 0.904 219 L HN 0.367 nan 8.230 nan 0.000 0.435 220 R N -1.387 119.116 120.500 0.004 0.000 2.090 220 R HA -0.146 4.193 4.340 -0.002 0.000 0.228 220 R C 2.254 178.573 176.300 0.031 0.000 1.110 220 R CA 1.086 57.194 56.100 0.013 0.000 0.973 220 R CB -0.310 30.001 30.300 0.019 0.000 0.869 220 R HN 0.329 nan 8.270 nan 0.000 0.440 221 H N 0.726 119.747 119.070 -0.082 0.000 2.372 221 H HA 0.228 4.783 4.556 -0.002 0.000 0.301 221 H C 0.306 175.567 175.328 -0.112 0.000 1.065 221 H CA 0.642 56.632 56.048 -0.097 0.000 1.364 221 H CB -0.107 29.584 29.762 -0.118 0.000 1.406 221 H HN 0.183 nan 8.280 nan 0.000 0.521 222 A N 0.213 122.940 122.820 -0.155 0.000 2.448 222 A HA 0.401 4.720 4.320 -0.002 0.000 0.239 222 A C 1.852 179.318 177.584 -0.196 0.000 1.080 222 A CA 0.355 52.262 52.037 -0.217 0.000 0.779 222 A CB -0.398 18.510 19.000 -0.153 0.000 1.026 222 A HN 0.648 nan 8.150 nan 0.000 0.499 223 A N 1.070 123.777 122.820 -0.189 0.000 1.933 223 A HA 0.150 4.469 4.320 -0.002 0.000 0.218 223 A C 0.773 178.254 177.584 -0.171 0.000 1.175 223 A CA 1.297 53.236 52.037 -0.163 0.000 0.628 223 A CB -0.380 18.534 19.000 -0.145 0.000 0.814 223 A HN 0.709 nan 8.150 nan 0.000 0.444 224 I N -0.772 119.659 120.570 -0.233 0.000 2.447 224 I HA 0.490 4.659 4.170 -0.002 0.000 0.287 224 I C 0.115 176.048 176.117 -0.307 0.000 1.023 224 I CA -0.524 60.593 61.300 -0.304 0.000 1.083 224 I CB 2.043 39.702 38.000 -0.567 0.000 1.245 224 I HN 0.130 nan 8.210 nan 0.000 0.434 225 G N 5.479 114.158 108.800 -0.202 0.000 2.372 225 G HA2 0.625 4.584 3.960 -0.002 0.000 0.323 225 G HA3 0.625 4.584 3.960 -0.002 0.000 0.323 225 G C -0.985 173.840 174.900 -0.125 0.000 1.152 225 G CA -0.396 44.596 45.100 -0.180 0.000 0.906 225 G HN 0.316 nan 8.290 nan 0.000 0.460 226 V N 1.727 121.517 119.914 -0.206 0.000 2.409 226 V HA 0.673 4.792 4.120 -0.002 0.000 0.291 226 V C 0.470 176.593 176.094 0.048 0.000 1.020 226 V CA -0.816 61.464 62.300 -0.033 0.000 0.848 226 V CB 1.184 32.905 31.823 -0.170 0.000 0.990 226 V HN 1.044 nan 8.190 nan 0.000 0.430 227 A N 6.717 129.586 122.820 0.081 0.000 2.301 227 A HA 0.820 5.139 4.320 -0.002 0.000 0.312 227 A C 0.042 177.683 177.584 0.095 0.000 1.182 227 A CA -0.670 51.413 52.037 0.077 0.000 0.826 227 A CB 0.626 19.650 19.000 0.041 0.000 1.134 227 A HN 0.702 nan 8.150 nan 0.000 0.501 228 M N 1.956 121.623 119.600 0.111 0.000 2.245 228 M HA 0.120 4.599 4.480 -0.002 0.000 0.330 228 M C 1.630 177.967 176.300 0.062 0.000 1.098 228 M CA 0.204 55.565 55.300 0.103 0.000 1.172 228 M CB -0.065 32.596 32.600 0.102 0.000 1.467 228 M HN 0.869 nan 8.290 nan 0.000 0.454 229 G N 1.618 110.446 108.800 0.046 0.000 2.448 229 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 229 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 229 G C 1.028 175.948 174.900 0.034 0.000 1.127 229 G CA 0.431 45.542 45.100 0.019 0.000 0.766 229 G HN 0.776 nan 8.290 nan 0.000 0.552 230 Q N 0.644 120.481 119.800 0.063 0.000 2.320 230 Q HA 0.440 4.779 4.340 -0.002 0.000 0.201 230 Q C 0.918 176.973 176.000 0.091 0.000 0.910 230 Q CA 0.381 56.230 55.803 0.077 0.000 0.946 230 Q CB -0.437 28.364 28.738 0.105 0.000 1.062 230 Q HN 0.278 nan 8.270 nan 0.000 0.503 231 A N 2.148 125.019 122.820 0.084 0.000 2.466 231 A HA 0.243 4.562 4.320 -0.002 0.000 0.238 231 A C 0.271 177.898 177.584 0.073 0.000 1.074 231 A CA -0.325 51.768 52.037 0.092 0.000 0.774 231 A CB 0.425 19.472 19.000 0.079 0.000 1.015 231 A HN 0.140 nan 8.150 nan 0.000 0.498 232 K N 0.801 121.249 120.400 0.081 0.000 2.230 232 K HA 0.018 4.337 4.320 -0.002 0.000 0.253 232 K C 1.079 177.703 176.600 0.040 0.000 1.008 232 K CA 0.037 56.358 56.287 0.056 0.000 0.910 232 K CB 0.421 32.957 32.500 0.060 0.000 0.994 232 K HN 0.901 nan 8.250 nan 0.000 0.495 233 E N 1.226 121.441 120.200 0.025 0.000 2.118 233 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 233 E C 1.082 177.692 176.600 0.017 0.000 0.992 233 E CA 1.683 58.092 56.400 0.015 0.000 0.804 233 E CB 0.158 29.862 29.700 0.008 0.000 0.741 233 E HN 0.589 nan 8.360 nan 0.000 0.458 234 D N -0.128 120.284 120.400 0.020 0.000 2.178 234 D HA -0.138 4.501 4.640 -0.002 0.000 0.202 234 D C 1.954 178.271 176.300 0.027 0.000 0.974 234 D CA 0.835 54.847 54.000 0.020 0.000 0.841 234 D CB -0.388 40.423 40.800 0.018 0.000 0.953 234 D HN 0.197 nan 8.370 nan 0.000 0.478 235 V N 0.935 120.872 119.914 0.039 0.000 2.307 235 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 235 V C 2.597 178.710 176.094 0.032 0.000 1.045 235 V CA 1.727 64.054 62.300 0.044 0.000 1.024 235 V CB -0.555 31.307 31.823 0.065 0.000 0.651 235 V HN 0.153 nan 8.190 nan 0.000 0.449 236 K N 0.645 121.061 120.400 0.026 0.000 2.103 236 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 236 K C 2.251 178.856 176.600 0.008 0.000 1.048 236 K CA 1.548 57.842 56.287 0.012 0.000 0.930 236 K CB -0.436 32.063 32.500 -0.000 0.000 0.716 236 K HN 0.474 nan 8.250 nan 0.000 0.444 237 A N 1.312 124.138 122.820 0.010 0.000 2.015 237 A HA -0.041 4.278 4.320 -0.002 0.000 0.219 237 A C 2.264 179.855 177.584 0.011 0.000 1.163 237 A CA 1.583 53.625 52.037 0.008 0.000 0.646 237 A CB -0.446 18.558 19.000 0.007 0.000 0.806 237 A HN 0.328 nan 8.150 nan 0.000 0.448 238 A N -0.569 122.260 122.820 0.014 0.000 2.067 238 A HA 0.524 4.843 4.320 -0.002 0.000 0.217 238 A C 1.429 179.020 177.584 0.011 0.000 1.156 238 A CA 0.930 52.975 52.037 0.013 0.000 0.683 238 A CB -0.622 18.387 19.000 0.016 0.000 0.808 238 A HN 0.886 nan 8.150 nan 0.000 0.455 239 A N -0.316 122.513 122.820 0.015 0.000 2.271 239 A HA 0.464 4.783 4.320 -0.002 0.000 0.288 239 A C 0.391 177.997 177.584 0.038 0.000 1.094 239 A CA -0.101 51.948 52.037 0.020 0.000 0.828 239 A CB 0.398 19.415 19.000 0.028 0.000 1.091 239 A HN 0.259 nan 8.150 nan 0.000 0.493 240 D N -1.377 119.059 120.400 0.060 0.000 2.305 240 D HA 0.072 4.711 4.640 -0.002 0.000 0.206 240 D C -0.688 175.747 176.300 0.224 0.000 0.974 240 D CA 1.622 55.689 54.000 0.112 0.000 0.871 240 D CB 0.228 41.084 40.800 0.093 0.000 0.947 240 D HN 0.486 nan 8.370 nan 0.000 0.516 241 Y N 0.411 120.755 120.300 0.074 0.000 2.479 241 Y HA 0.333 4.882 4.550 -0.002 0.000 0.338 241 Y C -1.578 174.350 175.900 0.047 0.000 1.055 241 Y CA -0.903 57.250 58.100 0.087 0.000 1.023 241 Y CB 1.609 40.218 38.460 0.249 0.000 1.287 241 Y HN -0.402 nan 8.280 nan 0.000 0.447 242 V N 5.807 125.417 119.914 -0.507 0.000 2.370 242 V HA 0.394 4.513 4.120 -0.002 0.000 0.283 242 V C 0.237 175.989 176.094 -0.571 0.000 1.023 242 V CA -0.433 61.658 62.300 -0.349 0.000 0.857 242 V CB 1.246 32.938 31.823 -0.218 0.000 0.985 242 V HN 0.934 nan 8.190 nan 0.000 0.443 243 T N 3.606 118.036 114.554 -0.207 0.000 2.852 243 T HA 0.704 5.053 4.350 -0.002 0.000 0.281 243 T C 0.586 175.266 174.700 -0.033 0.000 0.993 243 T CA 0.322 62.386 62.100 -0.059 0.000 0.933 243 T CB 1.287 70.305 68.868 0.251 0.000 1.187 243 T HN 0.958 nan 8.240 nan 0.000 0.559 244 A N 1.702 124.534 122.820 0.021 0.000 2.366 244 A HA 0.518 4.837 4.320 -0.002 0.000 0.250 244 A C -2.306 175.299 177.584 0.035 0.000 1.099 244 A CA -1.043 51.005 52.037 0.017 0.000 0.794 244 A CB -0.872 18.145 19.000 0.028 0.000 1.056 244 A HN 0.648 nan 8.150 nan 0.000 0.499 245 P HA 0.009 nan 4.420 nan 0.000 0.268 245 P C 1.100 178.424 177.300 0.039 0.000 1.208 245 P CA -0.116 63.009 63.100 0.041 0.000 0.777 245 P CB 0.369 32.091 31.700 0.037 0.000 0.875 246 I N 1.271 121.863 120.570 0.038 0.000 2.194 246 I HA -0.276 3.893 4.170 -0.002 0.000 0.246 246 I C 0.878 176.992 176.117 -0.006 0.000 1.093 246 I CA 1.926 63.232 61.300 0.010 0.000 1.355 246 I CB 0.010 37.997 38.000 -0.023 0.000 1.046 246 I HN 0.247 nan 8.210 nan 0.000 0.413 247 D N 0.999 121.399 120.400 0.001 0.000 2.319 247 D HA 0.009 4.648 4.640 -0.002 0.000 0.230 247 D C 0.334 176.635 176.300 0.001 0.000 1.094 247 D CA 0.492 54.487 54.000 -0.007 0.000 0.856 247 D CB 0.102 40.899 40.800 -0.005 0.000 0.915 247 D HN 0.564 nan 8.370 nan 0.000 0.517 248 E N 0.952 121.157 120.200 0.009 0.000 2.939 248 E HA 0.060 4.409 4.350 -0.002 0.000 0.215 248 E C -0.594 176.016 176.600 0.017 0.000 1.025 248 E CA -0.238 56.169 56.400 0.012 0.000 1.259 248 E CB 0.493 30.203 29.700 0.015 0.000 1.228 248 E HN 0.020 nan 8.360 nan 0.000 0.443 249 D N -0.187 120.219 120.400 0.011 0.000 2.870 249 D HA -0.175 4.464 4.640 -0.002 0.000 0.228 249 D C 1.185 177.511 176.300 0.043 0.000 1.147 249 D CA 0.834 54.843 54.000 0.015 0.000 0.757 249 D CB -1.314 39.496 40.800 0.017 0.000 1.091 249 D HN 0.607 nan 8.370 nan 0.000 0.429 250 G N 0.422 109.253 108.800 0.052 0.000 2.440 250 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 250 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 250 G C 1.650 176.642 174.900 0.154 0.000 1.154 250 G CA 0.661 45.822 45.100 0.101 0.000 0.767 250 G HN 0.369 nan 8.290 nan 0.000 0.552 251 I N 2.185 122.817 120.570 0.104 0.000 2.163 251 I HA -0.162 4.007 4.170 -0.002 0.000 0.240 251 I C 3.215 179.403 176.117 0.118 0.000 1.081 251 I CA 1.866 63.231 61.300 0.108 0.000 1.353 251 I CB -1.289 36.671 38.000 -0.066 0.000 1.054 251 I HN 0.371 nan 8.210 nan 0.000 0.407 252 S N 0.942 116.675 115.700 0.055 0.000 2.368 252 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 252 S C 1.968 176.631 174.600 0.105 0.000 1.030 252 S CA 0.943 59.177 58.200 0.056 0.000 0.999 252 S CB -0.478 62.731 63.200 0.015 0.000 0.844 252 S HN 0.387 nan 8.310 nan 0.000 0.459 253 K N 1.682 122.152 120.400 0.118 0.000 2.057 253 K HA 0.079 4.397 4.320 -0.002 0.000 0.207 253 K C 2.566 179.288 176.600 0.203 0.000 1.049 253 K CA 1.195 57.563 56.287 0.136 0.000 0.931 253 K CB -0.558 32.014 32.500 0.120 0.000 0.714 253 K HN 0.499 nan 8.250 nan 0.000 0.440 254 A N 1.200 124.200 122.820 0.300 0.000 1.902 254 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 254 A C 2.132 179.950 177.584 0.389 0.000 1.181 254 A CA 1.516 53.795 52.037 0.403 0.000 0.623 254 A CB -0.452 18.918 19.000 0.617 0.000 0.818 254 A HN 0.179 nan 8.150 nan 0.000 0.443 255 M N -0.710 119.111 119.600 0.368 0.000 2.159 255 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 255 M C 2.113 178.524 176.300 0.185 0.000 1.063 255 M CA 1.640 57.127 55.300 0.311 0.000 1.110 255 M CB -0.312 32.424 32.600 0.226 0.000 1.374 255 M HN 0.324 nan 8.290 nan 0.000 0.411 256 K N -0.832 119.645 120.400 0.128 0.000 2.057 256 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 256 K C 1.935 178.541 176.600 0.010 0.000 1.049 256 K CA 1.652 57.977 56.287 0.063 0.000 0.931 256 K CB -0.452 32.083 32.500 0.058 0.000 0.714 256 K HN 0.336 nan 8.250 nan 0.000 0.440 257 H N 0.129 119.132 119.070 -0.111 0.000 2.352 257 H HA -0.127 4.427 4.556 -0.002 0.000 0.299 257 H C 1.335 176.405 175.328 -0.429 0.000 1.097 257 H CA 1.833 57.683 56.048 -0.329 0.000 1.311 257 H CB -0.203 29.210 29.762 -0.581 0.000 1.377 257 H HN 0.138 nan 8.280 nan 0.000 0.504 258 F N -0.673 119.099 119.950 -0.297 0.000 2.789 258 F HA 0.199 4.725 4.527 -0.002 0.000 0.300 258 F C 1.999 177.689 175.800 -0.183 0.000 1.132 258 F CA 0.471 58.286 58.000 -0.309 0.000 1.404 258 F CB 0.419 39.312 39.000 -0.178 0.000 1.114 258 F HN 0.439 nan 8.300 nan 0.000 0.584 259 G N 0.436 109.236 108.800 -0.000 0.000 2.143 259 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.248 259 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.248 259 G C 1.029 175.950 174.900 0.035 0.000 0.991 259 G CA 0.412 45.513 45.100 0.002 0.000 0.689 259 G HN 0.235 nan 8.290 nan 0.000 0.522 260 I N 0.465 121.082 120.570 0.079 0.000 2.208 260 I HA 0.031 4.200 4.170 -0.002 0.000 0.245 260 I C 1.957 178.098 176.117 0.041 0.000 1.097 260 I CA 2.110 63.451 61.300 0.068 0.000 1.363 260 I CB -1.010 37.062 38.000 0.120 0.000 1.051 260 I HN 0.694 nan 8.210 nan 0.000 0.413 261 I N 0.000 120.597 120.570 0.045 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 261 I CA 0.000 61.315 61.300 0.025 0.000 1.566 261 I CB 0.000 38.016 38.000 0.026 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494