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 1s5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N 3.055 124.303 121.223 0.042 0.000 2.331 2 L HA 0.568 4.900 4.340 -0.013 0.000 0.278 2 L C 1.058 177.947 176.870 0.032 0.000 1.106 2 L CA -0.354 54.517 54.840 0.052 0.000 0.824 2 L CB 1.219 43.326 42.059 0.080 0.000 1.142 2 L HN 0.954 nan 8.230 nan 0.000 0.443 3 S N 0.207 115.923 115.700 0.027 0.000 2.730 3 S HA 0.243 4.705 4.470 -0.013 0.000 0.284 3 S C 0.450 175.056 174.600 0.011 0.000 1.153 3 S CA -0.726 57.484 58.200 0.016 0.000 0.995 3 S CB 1.542 64.750 63.200 0.013 0.000 1.058 3 S HN 0.612 nan 8.310 nan 0.000 0.552 4 D N 0.920 121.323 120.400 0.006 0.000 2.123 4 D HA -0.116 4.517 4.640 -0.013 0.000 0.196 4 D C 1.995 178.295 176.300 -0.001 0.000 0.992 4 D CA 1.911 55.912 54.000 0.001 0.000 0.833 4 D CB -0.183 40.617 40.800 0.000 0.000 0.954 4 D HN 0.817 nan 8.370 nan 0.000 0.455 5 K N 0.344 120.745 120.400 0.001 0.000 2.155 5 K HA -0.095 4.217 4.320 -0.013 0.000 0.203 5 K C 1.286 177.887 176.600 0.001 0.000 1.052 5 K CA 1.230 57.517 56.287 0.000 0.000 0.948 5 K CB -0.003 32.497 32.500 0.001 0.000 0.728 5 K HN -0.059 nan 8.250 nan 0.000 0.448 6 D N 1.667 122.072 120.400 0.008 0.000 2.117 6 D HA -0.108 4.524 4.640 -0.013 0.000 0.197 6 D C 1.722 178.018 176.300 -0.006 0.000 0.987 6 D CA 1.288 55.297 54.000 0.016 0.000 0.829 6 D CB 0.025 40.847 40.800 0.037 0.000 0.961 6 D HN 0.321 nan 8.370 nan 0.000 0.460 7 K N 0.560 120.952 120.400 -0.014 0.000 2.057 7 K HA -0.041 4.271 4.320 -0.013 0.000 0.207 7 K C 2.097 178.663 176.600 -0.057 0.000 1.049 7 K CA 1.145 57.405 56.287 -0.045 0.000 0.931 7 K CB -0.038 32.446 32.500 -0.028 0.000 0.714 7 K HN 0.007 nan 8.250 nan 0.000 0.440 8 A N 1.216 124.018 122.820 -0.031 0.000 1.968 8 A HA -0.018 4.294 4.320 -0.013 0.000 0.217 8 A C 2.288 179.858 177.584 -0.024 0.000 1.169 8 A CA 1.528 53.550 52.037 -0.026 0.000 0.638 8 A CB -0.496 18.496 19.000 -0.014 0.000 0.812 8 A HN 0.316 nan 8.150 nan 0.000 0.446 9 A N -0.358 122.451 122.820 -0.020 0.000 1.855 9 A HA -0.002 4.310 4.320 -0.013 0.000 0.215 9 A C 2.192 179.767 177.584 -0.016 0.000 1.191 9 A CA 1.730 53.763 52.037 -0.007 0.000 0.613 9 A CB -1.019 17.985 19.000 0.007 0.000 0.829 9 A HN 0.373 nan 8.150 nan 0.000 0.442 10 V N 0.279 120.154 119.914 -0.065 0.000 2.332 10 V HA -0.309 3.803 4.120 -0.013 0.000 0.248 10 V C 2.687 178.726 176.094 -0.092 0.000 1.055 10 V CA 2.379 64.592 62.300 -0.145 0.000 1.038 10 V CB -0.880 30.695 31.823 -0.413 0.000 0.651 10 V HN 0.521 nan 8.190 nan 0.000 0.450 11 R N -0.008 120.444 120.500 -0.079 0.000 2.066 11 R HA -0.072 4.261 4.340 -0.013 0.000 0.232 11 R C 2.501 178.820 176.300 0.033 0.000 1.131 11 R CA 1.393 57.487 56.100 -0.009 0.000 0.955 11 R CB -0.665 29.619 30.300 -0.026 0.000 0.851 11 R HN 0.525 nan 8.270 nan 0.000 0.432 12 A N 1.546 124.369 122.820 0.004 0.000 1.883 12 A HA -0.198 4.114 4.320 -0.013 0.000 0.217 12 A C 2.133 179.715 177.584 -0.004 0.000 1.186 12 A CA 1.318 53.354 52.037 -0.001 0.000 0.624 12 A CB -0.587 18.411 19.000 -0.004 0.000 0.822 12 A HN 0.239 nan 8.150 nan 0.000 0.444 13 L N -1.189 120.045 121.223 0.018 0.000 2.017 13 L HA -0.140 4.192 4.340 -0.013 0.000 0.208 13 L C 2.328 179.189 176.870 -0.015 0.000 1.073 13 L CA 2.037 56.884 54.840 0.012 0.000 0.745 13 L CB -0.639 41.467 42.059 0.078 0.000 0.894 13 L HN 0.684 nan 8.230 nan 0.000 0.432 14 W N -0.490 120.725 121.300 -0.142 0.000 2.350 14 W HA -0.247 4.406 4.660 -0.012 0.000 0.289 14 W C 2.569 179.007 176.519 -0.134 0.000 1.215 14 W CA 1.396 58.652 57.345 -0.147 0.000 1.236 14 W CB -0.114 29.259 29.460 -0.145 0.000 1.130 14 W HN 0.425 nan 8.180 nan 0.000 0.541 15 S N 0.523 116.152 115.700 -0.118 0.000 2.402 15 S HA -0.157 4.306 4.470 -0.013 0.000 0.229 15 S C 1.680 176.134 174.600 -0.244 0.000 1.021 15 S CA 1.494 59.595 58.200 -0.165 0.000 0.974 15 S CB -0.090 63.072 63.200 -0.064 0.000 0.800 15 S HN 0.327 nan 8.310 nan 0.000 0.484 16 K N -0.236 120.006 120.400 -0.265 0.000 2.128 16 K HA 0.197 4.509 4.320 -0.013 0.000 0.202 16 K C 1.758 178.068 176.600 -0.483 0.000 1.050 16 K CA 0.795 56.910 56.287 -0.288 0.000 0.966 16 K CB -0.167 32.199 32.500 -0.225 0.000 0.759 16 K HN 0.260 nan 8.250 nan 0.000 0.454 17 I N 1.303 121.459 120.570 -0.689 0.000 2.500 17 I HA -0.049 4.113 4.170 -0.013 0.000 0.252 17 I C 2.255 177.862 176.117 -0.850 0.000 1.142 17 I CA 0.892 61.614 61.300 -0.964 0.000 1.451 17 I CB -0.779 36.712 38.000 -0.848 0.000 1.093 17 I HN 0.223 nan 8.210 nan 0.000 0.430 18 G N 1.671 109.787 108.800 -1.141 0.000 2.597 18 G HA2 -0.383 3.570 3.960 -0.013 0.000 0.222 18 G HA3 -0.383 3.570 3.960 -0.013 0.000 0.222 18 G C 1.636 176.212 174.900 -0.539 0.000 1.135 18 G CA 1.507 45.884 45.100 -1.206 0.000 0.759 18 G HN 0.569 nan 8.290 nan 0.000 0.595 19 K N -0.053 120.139 120.400 -0.348 0.000 2.281 19 K HA 0.011 4.323 4.320 -0.013 0.000 0.203 19 K C 1.562 178.105 176.600 -0.096 0.000 1.046 19 K CA 1.616 57.803 56.287 -0.168 0.000 0.938 19 K CB -0.157 32.278 32.500 -0.107 0.000 0.737 19 K HN 0.236 nan 8.250 nan 0.000 0.458 20 S N 0.459 116.110 115.700 -0.082 0.000 2.575 20 S HA 0.332 4.795 4.470 -0.013 0.000 0.237 20 S C 1.476 176.076 174.600 -0.000 0.000 0.975 20 S CA -0.034 58.176 58.200 0.017 0.000 0.960 20 S CB 0.805 64.112 63.200 0.179 0.000 0.822 20 S HN 0.441 nan 8.310 nan 0.000 0.472 21 A N 2.973 125.756 122.820 -0.062 0.000 1.884 21 A HA -0.233 4.079 4.320 -0.013 0.000 0.219 21 A C 1.854 179.476 177.584 0.064 0.000 1.197 21 A CA 1.994 54.051 52.037 0.033 0.000 0.637 21 A CB -0.637 18.422 19.000 0.098 0.000 0.827 21 A HN 0.404 nan 8.150 nan 0.000 0.450 22 D N 0.019 120.441 120.400 0.035 0.000 2.123 22 D HA -0.105 4.528 4.640 -0.013 0.000 0.196 22 D C 2.216 178.527 176.300 0.019 0.000 0.992 22 D CA 1.657 55.672 54.000 0.025 0.000 0.833 22 D CB -0.581 40.224 40.800 0.009 0.000 0.954 22 D HN 0.473 nan 8.370 nan 0.000 0.455 23 A N 0.749 123.578 122.820 0.016 0.000 1.933 23 A HA -0.125 4.187 4.320 -0.013 0.000 0.218 23 A C 2.403 179.999 177.584 0.021 0.000 1.175 23 A CA 0.819 52.861 52.037 0.010 0.000 0.628 23 A CB -0.693 18.308 19.000 0.002 0.000 0.814 23 A HN 0.180 nan 8.150 nan 0.000 0.444 24 I N -0.346 120.252 120.570 0.047 0.000 2.226 24 I HA -0.203 3.959 4.170 -0.013 0.000 0.245 24 I C 2.677 178.823 176.117 0.048 0.000 1.100 24 I CA 1.179 62.514 61.300 0.059 0.000 1.374 24 I CB -0.517 37.544 38.000 0.103 0.000 1.057 24 I HN 0.398 nan 8.210 nan 0.000 0.413 25 G N 0.375 109.205 108.800 0.050 0.000 2.422 25 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.218 25 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.218 25 G C 1.434 176.348 174.900 0.022 0.000 1.146 25 G CA 0.851 45.972 45.100 0.034 0.000 0.769 25 G HN 0.444 nan 8.290 nan 0.000 0.547 26 N N 0.405 119.114 118.700 0.015 0.000 2.080 26 N HA -0.146 4.586 4.740 -0.013 0.000 0.189 26 N C 1.800 177.318 175.510 0.013 0.000 1.036 26 N CA 1.365 54.420 53.050 0.007 0.000 0.846 26 N CB -0.310 38.174 38.487 -0.005 0.000 1.015 26 N HN 0.195 nan 8.380 nan 0.000 0.423 27 D N 0.481 120.888 120.400 0.011 0.000 2.104 27 D HA -0.135 4.497 4.640 -0.013 0.000 0.194 27 D C 1.787 178.101 176.300 0.024 0.000 0.994 27 D CA 1.228 55.235 54.000 0.011 0.000 0.830 27 D CB -0.053 40.747 40.800 -0.000 0.000 0.959 27 D HN 0.404 nan 8.370 nan 0.000 0.452 28 A N 0.932 123.768 122.820 0.026 0.000 1.902 28 A HA -0.131 4.181 4.320 -0.013 0.000 0.217 28 A C 2.573 180.190 177.584 0.056 0.000 1.181 28 A CA 0.871 52.930 52.037 0.036 0.000 0.623 28 A CB -0.784 18.235 19.000 0.032 0.000 0.818 28 A HN 0.334 nan 8.150 nan 0.000 0.443 29 L N -0.488 120.766 121.223 0.051 0.000 2.093 29 L HA -0.151 4.182 4.340 -0.013 0.000 0.208 29 L C 2.854 179.753 176.870 0.049 0.000 1.085 29 L CA 1.397 56.267 54.840 0.051 0.000 0.755 29 L CB -0.341 41.744 42.059 0.042 0.000 0.904 29 L HN 0.367 nan 8.230 nan 0.000 0.435 30 S N -0.285 115.443 115.700 0.046 0.000 2.356 30 S HA -0.171 4.291 4.470 -0.013 0.000 0.223 30 S C 1.981 176.629 174.600 0.080 0.000 1.032 30 S CA 1.175 59.406 58.200 0.052 0.000 1.005 30 S CB -0.206 63.016 63.200 0.037 0.000 0.867 30 S HN 0.372 nan 8.310 nan 0.000 0.449 31 R N 0.776 121.328 120.500 0.086 0.000 2.091 31 R HA -0.039 4.294 4.340 -0.013 0.000 0.238 31 R C 2.522 178.946 176.300 0.206 0.000 1.136 31 R CA 1.564 57.738 56.100 0.122 0.000 0.959 31 R CB -0.412 29.955 30.300 0.113 0.000 0.856 31 R HN 0.412 nan 8.270 nan 0.000 0.437 32 M N 0.729 120.451 119.600 0.202 0.000 2.065 32 M HA -0.204 4.268 4.480 -0.013 0.000 0.259 32 M C 2.117 178.595 176.300 0.298 0.000 1.069 32 M CA 1.829 57.288 55.300 0.266 0.000 1.110 32 M CB -0.097 32.588 32.600 0.142 0.000 1.328 32 M HN 0.131 nan 8.290 nan 0.000 0.405 33 I N -0.337 120.356 120.570 0.206 0.000 2.208 33 I HA -0.305 3.857 4.170 -0.013 0.000 0.245 33 I C 2.189 178.409 176.117 0.171 0.000 1.097 33 I CA 1.228 62.646 61.300 0.197 0.000 1.363 33 I CB -0.316 37.770 38.000 0.143 0.000 1.051 33 I HN 0.206 nan 8.210 nan 0.000 0.413 34 V N 0.088 120.086 119.914 0.140 0.000 2.231 34 V HA -0.208 3.904 4.120 -0.013 0.000 0.240 34 V C 2.300 178.437 176.094 0.071 0.000 1.039 34 V CA 1.539 63.895 62.300 0.093 0.000 0.998 34 V CB -0.363 31.501 31.823 0.068 0.000 0.639 34 V HN 0.189 nan 8.190 nan 0.000 0.451 35 V N -1.109 118.849 119.914 0.072 0.000 2.568 35 V HA -0.184 3.928 4.120 -0.013 0.000 0.253 35 V C 0.640 176.544 176.094 -0.317 0.000 1.072 35 V CA 1.477 63.705 62.300 -0.119 0.000 1.084 35 V CB -0.861 30.880 31.823 -0.137 0.000 0.676 35 V HN 0.660 nan 8.190 nan 0.000 0.469 36 Y N -0.407 119.935 120.300 0.069 0.000 2.662 36 Y HA 0.366 4.904 4.550 -0.020 0.000 0.358 36 Y C -1.438 174.508 175.900 0.077 0.000 1.041 36 Y CA -2.947 55.193 58.100 0.066 0.000 1.184 36 Y CB 0.465 38.968 38.460 0.072 0.000 1.114 36 Y HN 0.040 nan 8.280 nan 0.000 0.650 37 P HA -0.332 nan 4.420 nan 0.000 0.218 37 P C 1.179 178.554 177.300 0.125 0.000 1.154 37 P CA 1.979 65.152 63.100 0.122 0.000 0.872 37 P CB 0.351 32.091 31.700 0.067 0.000 0.790 38 Q N 0.280 120.154 119.800 0.124 0.000 2.325 38 Q HA -0.170 4.162 4.340 -0.013 0.000 0.211 38 Q C 1.491 177.567 176.000 0.126 0.000 0.988 38 Q CA 2.380 58.240 55.803 0.095 0.000 0.887 38 Q CB -1.780 27.018 28.738 0.101 0.000 0.915 38 Q HN 0.356 nan 8.270 nan 0.000 0.440 39 T N -2.737 111.945 114.554 0.213 0.000 3.100 39 T HA 0.175 4.518 4.350 -0.013 0.000 0.253 39 T C 1.487 176.401 174.700 0.357 0.000 1.118 39 T CA 0.073 62.376 62.100 0.338 0.000 1.058 39 T CB 0.224 69.283 68.868 0.318 0.000 0.953 39 T HN 0.226 nan 8.240 nan 0.000 0.515 40 K N 1.430 121.967 120.400 0.229 0.000 2.097 40 K HA -0.136 4.177 4.320 -0.013 0.000 0.206 40 K C 2.796 179.455 176.600 0.098 0.000 1.049 40 K CA 1.833 58.252 56.287 0.220 0.000 0.933 40 K CB -0.593 31.985 32.500 0.129 0.000 0.717 40 K HN 0.617 nan 8.250 nan 0.000 0.442 41 T N -0.817 113.688 114.554 -0.082 0.000 2.737 41 T HA -0.233 4.110 4.350 -0.013 0.000 0.269 41 T C 1.812 176.300 174.700 -0.355 0.000 1.040 41 T CA 1.377 63.328 62.100 -0.249 0.000 1.142 41 T CB -0.592 68.039 68.868 -0.396 0.000 0.861 41 T HN 0.258 nan 8.240 nan 0.000 0.456 42 Y N 0.354 120.459 120.300 -0.324 0.000 2.403 42 Y HA 0.174 4.715 4.550 -0.015 0.000 0.291 42 Y C 1.378 176.791 175.900 -0.812 0.000 1.143 42 Y CA 0.506 58.234 58.100 -0.619 0.000 1.257 42 Y CB -0.385 37.553 38.460 -0.871 0.000 0.984 42 Y HN 0.310 nan 8.280 nan 0.000 0.550 43 F N -1.717 118.158 119.950 -0.125 0.000 2.654 43 F HA 0.152 4.669 4.527 -0.016 0.000 0.303 43 F C 1.962 177.498 175.800 -0.439 0.000 1.099 43 F CA -0.180 57.505 58.000 -0.525 0.000 1.270 43 F CB -0.446 38.213 39.000 -0.567 0.000 1.024 43 F HN -0.065 nan 8.300 nan 0.000 0.548 44 S N -0.176 115.485 115.700 -0.064 0.000 2.419 44 S HA -0.264 4.198 4.470 -0.013 0.000 0.233 44 S C 1.972 176.546 174.600 -0.043 0.000 1.016 44 S CA 1.586 59.766 58.200 -0.033 0.000 0.974 44 S CB -1.007 62.175 63.200 -0.030 0.000 0.786 44 S HN 0.627 nan 8.310 nan 0.000 0.492 45 H N -0.978 118.005 119.070 -0.145 0.000 2.560 45 H HA 0.028 4.576 4.556 -0.014 0.000 0.283 45 H C -0.264 175.098 175.328 0.057 0.000 1.028 45 H CA 0.223 56.226 56.048 -0.074 0.000 1.221 45 H CB -0.718 28.977 29.762 -0.112 0.000 1.363 45 H HN 0.462 nan 8.280 nan 0.000 0.594 46 W N 1.928 122.954 121.300 -0.456 0.000 2.365 46 W HA 0.272 4.925 4.660 -0.012 0.000 0.316 46 W C -1.704 174.600 176.519 -0.358 0.000 1.164 46 W CA -2.919 54.133 57.345 -0.488 0.000 1.204 46 W CB 0.955 30.084 29.460 -0.552 0.000 1.213 46 W HN 0.056 nan 8.180 nan 0.000 0.539 47 P HA -0.171 nan 4.420 nan 0.000 0.211 47 P C -0.019 177.236 177.300 -0.075 0.000 1.179 47 P CA 1.678 64.723 63.100 -0.093 0.000 0.910 47 P CB 0.283 31.939 31.700 -0.074 0.000 0.785 48 D N -0.699 119.615 120.400 -0.144 0.000 2.392 48 D HA 0.226 4.859 4.640 -0.013 0.000 0.228 48 D C -1.030 175.270 176.300 0.001 0.000 1.074 48 D CA -0.424 53.556 54.000 -0.033 0.000 0.838 48 D CB 0.361 41.174 40.800 0.022 0.000 1.067 48 D HN -0.281 nan 8.370 nan 0.000 0.511 49 V N 4.709 124.663 119.914 0.066 0.000 2.271 49 V HA 0.321 4.433 4.120 -0.013 0.000 0.259 49 V C 0.189 176.340 176.094 0.096 0.000 1.030 49 V CA -0.321 62.062 62.300 0.138 0.000 0.957 49 V CB 0.402 32.349 31.823 0.207 0.000 1.186 49 V HN 0.740 nan 8.190 nan 0.000 0.471 50 T N -0.234 114.360 114.554 0.067 0.000 2.916 50 T HA 0.554 4.897 4.350 -0.013 0.000 0.292 50 T C -2.034 172.689 174.700 0.039 0.000 1.064 50 T CA -2.013 60.117 62.100 0.050 0.000 1.011 50 T CB 2.498 71.389 68.868 0.037 0.000 1.152 50 T HN 0.060 nan 8.240 nan 0.000 0.510 51 P HA -0.158 nan 4.420 nan 0.000 0.219 51 P C 1.777 179.084 177.300 0.011 0.000 1.161 51 P CA 2.095 65.209 63.100 0.023 0.000 0.909 51 P CB -0.423 31.289 31.700 0.021 0.000 0.793 52 G N -1.050 107.756 108.800 0.009 0.000 2.422 52 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.218 52 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.218 52 G C 0.634 175.530 174.900 -0.007 0.000 1.140 52 G CA 0.490 45.589 45.100 -0.001 0.000 0.775 52 G HN 0.478 nan 8.290 nan 0.000 0.545 53 S N 0.969 116.673 115.700 0.007 0.000 2.691 53 S HA -0.027 4.436 4.470 -0.013 0.000 0.320 53 S C -1.089 173.489 174.600 -0.037 0.000 1.241 53 S CA 0.134 58.343 58.200 0.016 0.000 1.028 53 S CB 0.968 64.193 63.200 0.042 0.000 0.726 53 S HN 0.069 nan 8.310 nan 0.000 0.488 54 P HA 0.140 nan 4.420 nan 0.000 0.240 54 P C 0.303 177.371 177.300 -0.388 0.000 1.190 54 P CA 0.704 63.678 63.100 -0.210 0.000 0.781 54 P CB 0.133 31.685 31.700 -0.248 0.000 0.931 55 H N -1.252 117.550 119.070 -0.448 0.000 2.384 55 H HA 0.048 4.596 4.556 -0.013 0.000 0.300 55 H C 1.834 176.623 175.328 -0.899 0.000 1.057 55 H CA 0.748 56.253 56.048 -0.906 0.000 1.370 55 H CB -0.700 28.148 29.762 -1.523 0.000 1.417 55 H HN -0.040 nan 8.280 nan 0.000 0.527 56 I N 1.145 121.478 120.570 -0.395 0.000 2.142 56 I HA -0.230 3.933 4.170 -0.013 0.000 0.240 56 I C 2.182 178.247 176.117 -0.088 0.000 1.078 56 I CA 1.367 62.578 61.300 -0.149 0.000 1.343 56 I CB -0.816 37.166 38.000 -0.031 0.000 1.046 56 I HN 0.206 nan 8.210 nan 0.000 0.405 57 K N 0.526 120.861 120.400 -0.108 0.000 2.103 57 K HA -0.171 4.141 4.320 -0.013 0.000 0.207 57 K C 2.153 178.707 176.600 -0.076 0.000 1.048 57 K CA 1.683 57.923 56.287 -0.077 0.000 0.930 57 K CB -0.064 32.385 32.500 -0.085 0.000 0.716 57 K HN 0.329 nan 8.250 nan 0.000 0.444 58 A N -0.204 122.539 122.820 -0.129 0.000 1.897 58 A HA -0.179 4.133 4.320 -0.013 0.000 0.215 58 A C 1.856 179.451 177.584 0.019 0.000 1.181 58 A CA 1.655 53.642 52.037 -0.083 0.000 0.620 58 A CB -0.646 18.265 19.000 -0.149 0.000 0.821 58 A HN 0.418 nan 8.150 nan 0.000 0.443 59 H N -0.335 118.703 119.070 -0.054 0.000 2.495 59 H HA 0.085 4.632 4.556 -0.014 0.000 0.287 59 H C 2.013 177.405 175.328 0.106 0.000 1.033 59 H CA 1.170 57.286 56.048 0.114 0.000 1.307 59 H CB -0.344 29.617 29.762 0.332 0.000 1.401 59 H HN 0.348 nan 8.280 nan 0.000 0.555 60 G N 0.038 108.833 108.800 -0.009 0.000 2.471 60 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.219 60 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.219 60 G C 1.676 176.547 174.900 -0.048 0.000 1.125 60 G CA 0.623 45.698 45.100 -0.041 0.000 0.775 60 G HN 0.414 nan 8.290 nan 0.000 0.548 61 K N 0.350 120.729 120.400 -0.036 0.000 2.116 61 K HA 0.059 4.372 4.320 -0.013 0.000 0.203 61 K C 2.381 178.974 176.600 -0.012 0.000 1.052 61 K CA 0.855 57.137 56.287 -0.008 0.000 0.952 61 K CB -0.082 32.419 32.500 0.002 0.000 0.729 61 K HN 0.165 nan 8.250 nan 0.000 0.446 62 K N 0.109 120.478 120.400 -0.051 0.000 2.103 62 K HA -0.057 4.255 4.320 -0.013 0.000 0.204 62 K C 1.974 178.536 176.600 -0.062 0.000 1.052 62 K CA 1.027 57.296 56.287 -0.030 0.000 0.945 62 K CB 0.027 32.542 32.500 0.024 0.000 0.722 62 K HN -0.049 nan 8.250 nan 0.000 0.443 63 V N 1.656 121.464 119.914 -0.177 0.000 2.255 63 V HA -0.288 3.825 4.120 -0.013 0.000 0.247 63 V C 2.288 178.369 176.094 -0.021 0.000 1.051 63 V CA 1.640 63.879 62.300 -0.102 0.000 1.018 63 V CB -0.313 31.437 31.823 -0.122 0.000 0.641 63 V HN 0.375 nan 8.190 nan 0.000 0.445 64 M N 0.167 119.775 119.600 0.014 0.000 2.374 64 M HA -0.031 4.442 4.480 -0.013 0.000 0.264 64 M C 2.203 178.559 176.300 0.094 0.000 1.067 64 M CA 1.626 56.981 55.300 0.091 0.000 1.103 64 M CB -1.700 30.996 32.600 0.160 0.000 1.402 64 M HN 0.462 nan 8.290 nan 0.000 0.444 65 G N -0.165 108.670 108.800 0.058 0.000 2.421 65 G HA2 -0.056 3.896 3.960 -0.013 0.000 0.217 65 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.217 65 G C 1.571 176.484 174.900 0.022 0.000 1.143 65 G CA 0.850 45.986 45.100 0.060 0.000 0.784 65 G HN 0.539 nan 8.290 nan 0.000 0.541 66 G N 0.904 109.704 108.800 0.000 0.000 2.421 66 G HA2 -0.076 3.876 3.960 -0.013 0.000 0.217 66 G HA3 -0.076 3.876 3.960 -0.013 0.000 0.217 66 G C 1.607 176.462 174.900 -0.075 0.000 1.143 66 G CA 0.590 45.675 45.100 -0.026 0.000 0.784 66 G HN 0.295 nan 8.290 nan 0.000 0.541 67 I N 1.868 122.378 120.570 -0.101 0.000 2.252 67 I HA -0.052 4.110 4.170 -0.013 0.000 0.245 67 I C 3.211 179.117 176.117 -0.353 0.000 1.102 67 I CA 1.061 62.243 61.300 -0.195 0.000 1.385 67 I CB -1.285 36.581 38.000 -0.223 0.000 1.064 67 I HN 0.244 nan 8.210 nan 0.000 0.414 68 A N 0.753 123.389 122.820 -0.307 0.000 1.940 68 A HA -0.213 4.099 4.320 -0.013 0.000 0.219 68 A C 2.314 179.798 177.584 -0.167 0.000 1.176 68 A CA 1.460 53.326 52.037 -0.285 0.000 0.631 68 A CB -0.824 18.241 19.000 0.110 0.000 0.814 68 A HN 0.376 nan 8.150 nan 0.000 0.446 69 L N -0.223 120.947 121.223 -0.087 0.000 2.005 69 L HA -0.027 4.305 4.340 -0.013 0.000 0.207 69 L C 2.708 179.547 176.870 -0.051 0.000 1.072 69 L CA 2.289 57.101 54.840 -0.047 0.000 0.744 69 L CB -1.005 41.039 42.059 -0.025 0.000 0.895 69 L HN 0.330 nan 8.230 nan 0.000 0.433 70 A N -0.948 121.846 122.820 -0.044 0.000 1.917 70 A HA -0.200 4.112 4.320 -0.013 0.000 0.219 70 A C 2.287 179.926 177.584 0.092 0.000 1.182 70 A CA 2.245 54.305 52.037 0.039 0.000 0.633 70 A CB -1.284 17.743 19.000 0.046 0.000 0.819 70 A HN 0.348 nan 8.150 nan 0.000 0.448 71 V N -0.039 119.833 119.914 -0.070 0.000 2.332 71 V HA -0.263 3.849 4.120 -0.013 0.000 0.248 71 V C 2.797 178.794 176.094 -0.162 0.000 1.055 71 V CA 2.421 64.540 62.300 -0.300 0.000 1.038 71 V CB -0.850 30.601 31.823 -0.621 0.000 0.651 71 V HN 0.590 nan 8.190 nan 0.000 0.450 72 S N -0.547 115.092 115.700 -0.101 0.000 2.368 72 S HA -0.109 4.353 4.470 -0.013 0.000 0.224 72 S C 1.559 176.144 174.600 -0.025 0.000 1.029 72 S CA 1.043 59.215 58.200 -0.046 0.000 0.988 72 S CB -0.188 62.998 63.200 -0.023 0.000 0.838 72 S HN 0.487 nan 8.310 nan 0.000 0.462 73 K N 1.381 121.774 120.400 -0.012 0.000 2.596 73 K HA 0.322 4.634 4.320 -0.013 0.000 0.211 73 K C 1.058 177.672 176.600 0.024 0.000 1.046 73 K CA -0.117 56.172 56.287 0.002 0.000 1.202 73 K CB -0.372 32.127 32.500 -0.001 0.000 0.925 73 K HN 0.370 nan 8.250 nan 0.000 0.486 74 I N 1.244 121.831 120.570 0.029 0.000 2.657 74 I HA -0.263 3.899 4.170 -0.013 0.000 0.261 74 I C 0.784 176.930 176.117 0.048 0.000 1.212 74 I CA 1.292 62.635 61.300 0.071 0.000 1.453 74 I CB 0.259 38.259 38.000 0.001 0.000 1.092 74 I HN 0.152 nan 8.210 nan 0.000 0.452 75 D N 0.205 120.618 120.400 0.021 0.000 2.289 75 D HA -0.061 4.572 4.640 -0.013 0.000 0.207 75 D C 0.300 176.609 176.300 0.014 0.000 0.966 75 D CA 0.904 54.913 54.000 0.015 0.000 0.868 75 D CB 0.151 40.954 40.800 0.006 0.000 0.943 75 D HN 0.288 nan 8.370 nan 0.000 0.514 76 D N 0.040 120.447 120.400 0.013 0.000 2.411 76 D HA 0.103 4.736 4.640 -0.013 0.000 0.239 76 D C 1.023 177.322 176.300 -0.001 0.000 1.307 76 D CA -0.224 53.779 54.000 0.005 0.000 0.930 76 D CB 0.417 41.218 40.800 0.001 0.000 1.395 76 D HN -0.106 nan 8.370 nan 0.000 0.536 77 L N 1.992 123.212 121.223 -0.005 0.000 2.109 77 L HA -0.023 4.309 4.340 -0.013 0.000 0.207 77 L C 2.511 179.355 176.870 -0.043 0.000 1.086 77 L CA 0.725 55.548 54.840 -0.028 0.000 0.760 77 L CB -0.131 41.894 42.059 -0.055 0.000 0.910 77 L HN 0.274 nan 8.230 nan 0.000 0.437 78 K N 0.293 120.672 120.400 -0.035 0.000 2.044 78 K HA -0.243 4.069 4.320 -0.013 0.000 0.210 78 K C 2.148 178.734 176.600 -0.025 0.000 1.049 78 K CA 2.270 58.537 56.287 -0.033 0.000 0.927 78 K CB -0.137 32.351 32.500 -0.020 0.000 0.713 78 K HN 0.420 nan 8.250 nan 0.000 0.443 79 T N -3.011 111.533 114.554 -0.015 0.000 2.985 79 T HA 0.040 4.382 4.350 -0.013 0.000 0.266 79 T C 1.949 176.642 174.700 -0.012 0.000 1.076 79 T CA 0.858 62.952 62.100 -0.010 0.000 1.135 79 T CB -0.115 68.750 68.868 -0.004 0.000 0.890 79 T HN 0.304 nan 8.240 nan 0.000 0.480 80 G N 1.304 110.094 108.800 -0.017 0.000 2.484 80 G HA2 0.144 4.096 3.960 -0.013 0.000 0.218 80 G HA3 0.144 4.096 3.960 -0.013 0.000 0.218 80 G C 1.176 176.061 174.900 -0.026 0.000 1.130 80 G CA 0.363 45.453 45.100 -0.017 0.000 0.784 80 G HN 0.581 nan 8.290 nan 0.000 0.543 81 L N -0.245 120.954 121.223 -0.041 0.000 3.168 81 L HA 0.363 4.695 4.340 -0.013 0.000 0.277 81 L C 1.889 178.734 176.870 -0.042 0.000 1.245 81 L CA -0.359 54.449 54.840 -0.054 0.000 1.035 81 L CB 0.418 42.416 42.059 -0.102 0.000 1.399 81 L HN 0.082 nan 8.230 nan 0.000 0.580 82 M N 1.354 120.940 119.600 -0.024 0.000 2.106 82 M HA -0.240 4.232 4.480 -0.013 0.000 0.259 82 M C 1.965 178.264 176.300 -0.001 0.000 1.068 82 M CA 2.373 57.666 55.300 -0.012 0.000 1.100 82 M CB -0.000 32.599 32.600 -0.001 0.000 1.351 82 M HN 0.373 nan 8.290 nan 0.000 0.404 83 E N -0.234 119.970 120.200 0.006 0.000 2.017 83 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 83 E C 1.949 178.572 176.600 0.037 0.000 0.997 83 E CA 1.860 58.273 56.400 0.022 0.000 0.804 83 E CB -1.146 28.568 29.700 0.024 0.000 0.757 83 E HN 0.556 nan 8.360 nan 0.000 0.448 84 L N 0.914 122.162 121.223 0.041 0.000 2.127 84 L HA -0.199 4.133 4.340 -0.013 0.000 0.211 84 L C 2.656 179.608 176.870 0.136 0.000 1.089 84 L CA 1.358 56.265 54.840 0.112 0.000 0.757 84 L CB -0.472 41.620 42.059 0.055 0.000 0.899 84 L HN 0.217 nan 8.230 nan 0.000 0.434 85 S N -0.156 115.547 115.700 0.004 0.000 2.345 85 S HA -0.233 4.230 4.470 -0.013 0.000 0.220 85 S C 1.926 176.469 174.600 -0.096 0.000 1.031 85 S CA 1.583 59.754 58.200 -0.047 0.000 0.996 85 S CB -0.071 63.087 63.200 -0.070 0.000 0.882 85 S HN 0.421 nan 8.310 nan 0.000 0.445 86 E N 1.051 121.220 120.200 -0.051 0.000 2.130 86 E HA -0.226 4.116 4.350 -0.013 0.000 0.196 86 E C 2.092 178.674 176.600 -0.030 0.000 0.998 86 E CA 1.832 58.221 56.400 -0.019 0.000 0.806 86 E CB -0.353 29.394 29.700 0.078 0.000 0.738 86 E HN 0.695 nan 8.360 nan 0.000 0.459 87 Q N -1.166 118.638 119.800 0.006 0.000 2.020 87 Q HA -0.174 4.158 4.340 -0.013 0.000 0.198 87 Q C 1.779 177.735 176.000 -0.073 0.000 0.974 87 Q CA 1.667 57.459 55.803 -0.017 0.000 0.829 87 Q CB -0.179 28.552 28.738 -0.012 0.000 0.894 87 Q HN 0.478 nan 8.270 nan 0.000 0.433 88 H N -0.436 118.601 119.070 -0.054 0.000 2.489 88 H HA 0.002 4.552 4.556 -0.011 0.000 0.293 88 H C 1.567 176.819 175.328 -0.127 0.000 1.066 88 H CA 1.228 57.277 56.048 0.002 0.000 1.305 88 H CB 0.056 29.940 29.762 0.204 0.000 1.386 88 H HN 0.434 nan 8.280 nan 0.000 0.551 89 A N -0.139 122.448 122.820 -0.389 0.000 1.850 89 A HA -0.061 4.252 4.320 -0.013 0.000 0.212 89 A C 1.467 178.690 177.584 -0.600 0.000 1.208 89 A CA 0.964 52.432 52.037 -0.949 0.000 0.609 89 A CB -0.482 17.489 19.000 -1.716 0.000 0.860 89 A HN 0.339 nan 8.150 nan 0.000 0.448 90 Y N -0.251 119.952 120.300 -0.163 0.000 2.436 90 Y HA 0.153 4.698 4.550 -0.009 0.000 0.288 90 Y C 2.258 178.117 175.900 -0.068 0.000 1.112 90 Y CA 1.016 59.059 58.100 -0.095 0.000 1.220 90 Y CB -0.141 38.267 38.460 -0.086 0.000 1.073 90 Y HN 0.294 nan 8.280 nan 0.000 0.552 91 K N 0.644 121.070 120.400 0.042 0.000 2.020 91 K HA 0.005 4.318 4.320 -0.013 0.000 0.206 91 K C 1.660 178.230 176.600 -0.050 0.000 1.038 91 K CA 0.998 57.282 56.287 -0.005 0.000 0.947 91 K CB -0.325 32.160 32.500 -0.026 0.000 0.744 91 K HN 0.228 nan 8.250 nan 0.000 0.442 92 L N 0.560 121.729 121.223 -0.091 0.000 2.240 92 L HA 0.107 4.439 4.340 -0.013 0.000 0.211 92 L C 0.476 177.334 176.870 -0.020 0.000 1.106 92 L CA 0.301 55.078 54.840 -0.104 0.000 0.793 92 L CB -0.248 41.696 42.059 -0.192 0.000 0.927 92 L HN 0.262 nan 8.230 nan 0.000 0.446 93 R N -0.240 120.262 120.500 0.002 0.000 3.422 93 R HA -0.130 4.202 4.340 -0.013 0.000 0.267 93 R C -0.478 175.910 176.300 0.147 0.000 1.074 93 R CA -0.058 56.082 56.100 0.066 0.000 0.718 93 R CB -2.429 27.906 30.300 0.058 0.000 1.157 93 R HN 0.124 nan 8.270 nan 0.000 0.440 94 V N 1.235 121.214 119.914 0.107 0.000 2.614 94 V HA 0.017 4.129 4.120 -0.013 0.000 0.291 94 V C 1.179 177.219 176.094 -0.091 0.000 1.049 94 V CA -0.162 62.072 62.300 -0.109 0.000 1.038 94 V CB 1.334 32.991 31.823 -0.276 0.000 0.980 94 V HN 0.158 nan 8.190 nan 0.000 0.481 95 D N 7.650 127.954 120.400 -0.160 0.000 2.401 95 D HA 0.051 4.683 4.640 -0.013 0.000 0.254 95 D C -1.176 174.781 176.300 -0.571 0.000 1.192 95 D CA -1.245 52.618 54.000 -0.227 0.000 0.885 95 D CB 1.806 42.558 40.800 -0.080 0.000 1.147 95 D HN 0.329 nan 8.370 nan 0.000 0.478 96 P HA -0.177 nan 4.420 nan 0.000 0.220 96 P C 1.028 177.942 177.300 -0.643 0.000 1.144 96 P CA 0.777 63.336 63.100 -0.901 0.000 0.800 96 P CB 0.176 31.347 31.700 -0.882 0.000 0.772 97 A N 0.672 123.231 122.820 -0.436 0.000 2.024 97 A HA -0.207 4.105 4.320 -0.013 0.000 0.220 97 A C 2.004 179.406 177.584 -0.303 0.000 1.164 97 A CA 1.840 53.708 52.037 -0.281 0.000 0.643 97 A CB -1.705 17.187 19.000 -0.180 0.000 0.806 97 A HN 0.299 nan 8.150 nan 0.000 0.451 98 N N -1.052 117.381 118.700 -0.444 0.000 2.459 98 N HA -0.040 4.692 4.740 -0.013 0.000 0.181 98 N C 0.992 176.306 175.510 -0.327 0.000 1.046 98 N CA 0.937 53.755 53.050 -0.386 0.000 0.904 98 N CB -0.249 37.995 38.487 -0.405 0.000 0.964 98 N HN 0.445 nan 8.380 nan 0.000 0.444 99 F N 1.558 121.412 119.950 -0.159 0.000 2.171 99 F HA -0.102 4.415 4.527 -0.017 0.000 0.300 99 F C 2.030 177.759 175.800 -0.118 0.000 1.090 99 F CA 0.979 58.891 58.000 -0.145 0.000 1.293 99 F CB -0.467 38.436 39.000 -0.162 0.000 1.013 99 F HN -0.103 nan 8.300 nan 0.000 0.486 100 K N 0.451 120.872 120.400 0.035 0.000 2.097 100 K HA -0.111 4.201 4.320 -0.013 0.000 0.206 100 K C 2.053 178.640 176.600 -0.021 0.000 1.049 100 K CA 1.212 57.505 56.287 0.010 0.000 0.933 100 K CB -0.558 31.934 32.500 -0.013 0.000 0.717 100 K HN 0.221 nan 8.250 nan 0.000 0.442 101 I N 0.313 120.809 120.570 -0.124 0.000 2.142 101 I HA -0.272 3.890 4.170 -0.013 0.000 0.240 101 I C 2.135 178.166 176.117 -0.143 0.000 1.078 101 I CA 0.838 61.973 61.300 -0.275 0.000 1.343 101 I CB -0.298 37.388 38.000 -0.524 0.000 1.046 101 I HN 0.098 nan 8.210 nan 0.000 0.405 102 L N 1.261 122.445 121.223 -0.066 0.000 2.046 102 L HA -0.208 4.125 4.340 -0.013 0.000 0.208 102 L C 2.146 179.033 176.870 0.029 0.000 1.077 102 L CA 1.877 56.723 54.840 0.010 0.000 0.747 102 L CB -1.074 41.027 42.059 0.071 0.000 0.896 102 L HN 0.210 nan 8.230 nan 0.000 0.432 103 N N -0.807 117.915 118.700 0.037 0.000 2.069 103 N HA -0.268 4.464 4.740 -0.013 0.000 0.191 103 N C 1.927 177.473 175.510 0.060 0.000 1.031 103 N CA 1.704 54.777 53.050 0.037 0.000 0.852 103 N CB -0.514 37.995 38.487 0.038 0.000 1.018 103 N HN 0.598 nan 8.380 nan 0.000 0.423 104 H N 0.338 119.411 119.070 0.005 0.000 2.319 104 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 104 H C 2.045 177.397 175.328 0.040 0.000 1.092 104 H CA 2.023 58.093 56.048 0.037 0.000 1.302 104 H CB -0.478 29.314 29.762 0.050 0.000 1.373 104 H HN 0.183 nan 8.280 nan 0.000 0.497 105 C N 0.148 119.443 119.300 -0.007 0.000 2.425 105 C HA -0.092 4.360 4.460 -0.013 0.000 0.277 105 C C 2.936 177.881 174.990 -0.076 0.000 1.280 105 C CA 0.991 59.990 59.018 -0.032 0.000 1.744 105 C CB -1.063 26.718 27.740 0.068 0.000 1.989 105 C HN 0.603 nan 8.230 nan 0.000 0.491 106 I N 0.579 121.119 120.570 -0.049 0.000 2.286 106 I HA -0.216 3.946 4.170 -0.013 0.000 0.248 106 I C 2.397 178.433 176.117 -0.135 0.000 1.115 106 I CA 1.493 62.762 61.300 -0.051 0.000 1.392 106 I CB -0.435 37.559 38.000 -0.010 0.000 1.065 106 I HN 0.359 nan 8.210 nan 0.000 0.418 107 L N -0.147 120.970 121.223 -0.176 0.000 2.017 107 L HA -0.191 4.141 4.340 -0.013 0.000 0.208 107 L C 2.639 179.302 176.870 -0.345 0.000 1.073 107 L CA 1.045 55.711 54.840 -0.291 0.000 0.745 107 L CB -0.664 41.288 42.059 -0.179 0.000 0.894 107 L HN 0.064 nan 8.230 nan 0.000 0.432 108 V N -0.401 119.342 119.914 -0.286 0.000 2.255 108 V HA -0.292 3.820 4.120 -0.013 0.000 0.247 108 V C 2.470 178.474 176.094 -0.151 0.000 1.051 108 V CA 1.862 64.041 62.300 -0.202 0.000 1.018 108 V CB -0.402 31.314 31.823 -0.179 0.000 0.641 108 V HN 0.200 nan 8.190 nan 0.000 0.445 109 V N -0.118 119.720 119.914 -0.127 0.000 2.287 109 V HA -0.299 3.814 4.120 -0.013 0.000 0.248 109 V C 2.192 178.224 176.094 -0.103 0.000 1.053 109 V CA 2.401 64.650 62.300 -0.086 0.000 1.027 109 V CB -0.598 31.198 31.823 -0.045 0.000 0.646 109 V HN 0.460 nan 8.190 nan 0.000 0.447 110 I N 0.207 120.674 120.570 -0.172 0.000 2.264 110 I HA -0.245 3.918 4.170 -0.013 0.000 0.248 110 I C 2.526 178.524 176.117 -0.199 0.000 1.111 110 I CA 1.710 62.903 61.300 -0.179 0.000 1.382 110 I CB -0.449 37.277 38.000 -0.457 0.000 1.060 110 I HN 0.295 nan 8.210 nan 0.000 0.418 111 S N -0.157 115.373 115.700 -0.282 0.000 2.368 111 S HA -0.179 4.283 4.470 -0.013 0.000 0.225 111 S C 2.061 176.655 174.600 -0.009 0.000 1.030 111 S CA 1.819 59.999 58.200 -0.032 0.000 0.999 111 S CB -0.420 62.816 63.200 0.059 0.000 0.844 111 S HN 0.435 nan 8.310 nan 0.000 0.459 112 T N 2.173 116.693 114.554 -0.057 0.000 2.684 112 T HA -0.008 4.334 4.350 -0.013 0.000 0.267 112 T C 1.771 176.395 174.700 -0.126 0.000 1.036 112 T CA 1.315 63.375 62.100 -0.067 0.000 1.148 112 T CB -0.267 68.561 68.868 -0.067 0.000 0.863 112 T HN 0.327 nan 8.240 nan 0.000 0.436 113 M N -0.887 118.599 119.600 -0.190 0.000 2.325 113 M HA 0.189 4.661 4.480 -0.013 0.000 0.265 113 M C 0.070 175.937 176.300 -0.721 0.000 1.094 113 M CA 1.079 56.093 55.300 -0.476 0.000 1.161 113 M CB 0.305 32.546 32.600 -0.598 0.000 1.358 113 M HN 0.125 nan 8.290 nan 0.000 0.446 114 F N 0.514 120.446 119.950 -0.031 0.000 2.530 114 F HA 0.299 4.818 4.527 -0.014 0.000 0.318 114 F C -1.625 174.219 175.800 0.073 0.000 1.356 114 F CA -2.035 55.971 58.000 0.010 0.000 1.135 114 F CB -0.170 38.832 39.000 0.003 0.000 1.315 114 F HN -0.046 nan 8.300 nan 0.000 0.549 115 P HA -0.223 nan 4.420 nan 0.000 0.219 115 P C 1.488 178.886 177.300 0.162 0.000 1.146 115 P CA 1.425 64.619 63.100 0.156 0.000 0.808 115 P CB 0.433 32.178 31.700 0.076 0.000 0.779 116 K N -0.154 120.333 120.400 0.145 0.000 2.228 116 K HA -0.073 4.239 4.320 -0.013 0.000 0.202 116 K C 1.647 178.327 176.600 0.133 0.000 1.051 116 K CA 0.964 57.321 56.287 0.117 0.000 0.960 116 K CB 0.129 32.683 32.500 0.090 0.000 0.743 116 K HN -0.009 nan 8.250 nan 0.000 0.458 117 E N -0.792 119.525 120.200 0.195 0.000 2.364 117 E HA 0.007 4.350 4.350 -0.013 0.000 0.196 117 E C -0.256 176.470 176.600 0.211 0.000 0.990 117 E CA 0.051 56.551 56.400 0.166 0.000 0.886 117 E CB 0.178 29.961 29.700 0.138 0.000 0.866 117 E HN 0.076 nan 8.360 nan 0.000 0.493 118 F N 3.285 123.290 119.950 0.092 0.000 2.661 118 F HA 0.136 4.653 4.527 -0.017 0.000 0.356 118 F C 0.352 176.203 175.800 0.086 0.000 1.244 118 F CA -0.739 57.308 58.000 0.079 0.000 1.290 118 F CB -0.853 38.194 39.000 0.079 0.000 1.677 118 F HN -0.182 nan 8.300 nan 0.000 0.649 119 T N 1.439 115.927 114.554 -0.110 0.000 2.788 119 T HA 0.238 4.581 4.350 -0.013 0.000 0.287 119 T C -1.599 172.956 174.700 -0.243 0.000 1.007 119 T CA -1.457 60.567 62.100 -0.127 0.000 1.005 119 T CB 1.095 69.931 68.868 -0.053 0.000 1.012 119 T HN 0.137 nan 8.240 nan 0.000 0.530 120 P HA -0.069 nan 4.420 nan 0.000 0.215 120 P C 1.264 178.483 177.300 -0.134 0.000 1.153 120 P CA 1.089 64.103 63.100 -0.143 0.000 0.853 120 P CB 0.012 31.656 31.700 -0.094 0.000 0.788 121 E N -0.147 119.998 120.200 -0.092 0.000 2.051 121 E HA -0.146 4.196 4.350 -0.013 0.000 0.192 121 E C 2.159 178.732 176.600 -0.044 0.000 0.991 121 E CA 1.573 57.938 56.400 -0.058 0.000 0.799 121 E CB -1.326 28.352 29.700 -0.035 0.000 0.748 121 E HN 0.137 nan 8.360 nan 0.000 0.449 122 A N 0.594 123.376 122.820 -0.064 0.000 1.908 122 A HA -0.291 4.021 4.320 -0.013 0.000 0.218 122 A C 2.095 179.692 177.584 0.021 0.000 1.181 122 A CA 2.032 54.063 52.037 -0.010 0.000 0.627 122 A CB -0.982 18.027 19.000 0.015 0.000 0.818 122 A HN 0.495 nan 8.150 nan 0.000 0.445 123 H N -0.255 118.602 119.070 -0.357 0.000 2.319 123 H HA -0.148 4.398 4.556 -0.017 0.000 0.299 123 H C 1.969 177.285 175.328 -0.020 0.000 1.092 123 H CA 1.730 57.594 56.048 -0.308 0.000 1.302 123 H CB 0.031 29.445 29.762 -0.581 0.000 1.373 123 H HN 0.266 nan 8.280 nan 0.000 0.497 124 V N 0.002 119.938 119.914 0.037 0.000 2.252 124 V HA -0.286 3.826 4.120 -0.013 0.000 0.249 124 V C 2.488 178.640 176.094 0.097 0.000 1.056 124 V CA 2.065 64.377 62.300 0.020 0.000 1.022 124 V CB -0.924 30.887 31.823 -0.020 0.000 0.641 124 V HN 0.404 nan 8.190 nan 0.000 0.445 125 S N 0.407 116.164 115.700 0.097 0.000 2.368 125 S HA -0.101 4.361 4.470 -0.013 0.000 0.224 125 S C 1.880 176.594 174.600 0.190 0.000 1.029 125 S CA 1.573 59.842 58.200 0.114 0.000 0.988 125 S CB -0.466 62.777 63.200 0.072 0.000 0.838 125 S HN 0.444 nan 8.310 nan 0.000 0.462 126 L N 2.195 123.562 121.223 0.240 0.000 2.141 126 L HA -0.071 4.261 4.340 -0.013 0.000 0.209 126 L C 1.792 178.857 176.870 0.324 0.000 1.094 126 L CA 1.724 56.758 54.840 0.324 0.000 0.763 126 L CB -0.672 41.615 42.059 0.380 0.000 0.908 126 L HN 0.139 nan 8.230 nan 0.000 0.437 127 D N -0.644 119.934 120.400 0.296 0.000 2.097 127 D HA -0.189 4.443 4.640 -0.013 0.000 0.197 127 D C 2.099 178.490 176.300 0.152 0.000 0.984 127 D CA 1.400 55.544 54.000 0.240 0.000 0.826 127 D CB 0.094 41.056 40.800 0.271 0.000 0.973 127 D HN 0.307 nan 8.370 nan 0.000 0.460 128 K N -0.760 119.727 120.400 0.146 0.000 2.097 128 K HA -0.111 4.201 4.320 -0.013 0.000 0.205 128 K C 2.052 178.714 176.600 0.103 0.000 1.050 128 K CA 0.757 57.104 56.287 0.100 0.000 0.938 128 K CB -0.315 32.241 32.500 0.093 0.000 0.718 128 K HN 0.181 nan 8.250 nan 0.000 0.442 129 F N 1.936 121.899 119.950 0.021 0.000 2.134 129 F HA -0.137 4.385 4.527 -0.008 0.000 0.299 129 F C 1.622 177.407 175.800 -0.025 0.000 1.097 129 F CA 1.323 59.318 58.000 -0.009 0.000 1.264 129 F CB -0.200 38.793 39.000 -0.012 0.000 1.001 129 F HN -0.123 nan 8.300 nan 0.000 0.479 130 L N -0.723 120.360 121.223 -0.233 0.000 2.217 130 L HA -0.141 4.191 4.340 -0.013 0.000 0.211 130 L C 2.404 179.140 176.870 -0.223 0.000 1.107 130 L CA 1.066 55.717 54.840 -0.314 0.000 0.783 130 L CB -0.790 41.218 42.059 -0.084 0.000 0.919 130 L HN 0.060 nan 8.230 nan 0.000 0.442 131 S N 0.162 115.792 115.700 -0.116 0.000 2.383 131 S HA -0.079 4.383 4.470 -0.013 0.000 0.227 131 S C 2.072 176.598 174.600 -0.123 0.000 1.026 131 S CA 1.100 59.252 58.200 -0.079 0.000 0.981 131 S CB -0.445 62.741 63.200 -0.022 0.000 0.818 131 S HN 0.582 nan 8.310 nan 0.000 0.472 132 G N 1.613 110.317 108.800 -0.160 0.000 2.404 132 G HA2 -0.145 3.807 3.960 -0.013 0.000 0.215 132 G HA3 -0.145 3.807 3.960 -0.013 0.000 0.215 132 G C 1.455 176.205 174.900 -0.250 0.000 1.174 132 G CA 0.917 45.918 45.100 -0.164 0.000 0.780 132 G HN 0.405 nan 8.290 nan 0.000 0.537 133 V N 1.675 121.339 119.914 -0.417 0.000 2.287 133 V HA -0.178 3.934 4.120 -0.013 0.000 0.248 133 V C 3.348 179.224 176.094 -0.363 0.000 1.053 133 V CA 2.154 64.188 62.300 -0.443 0.000 1.027 133 V CB -0.932 30.531 31.823 -0.601 0.000 0.646 133 V HN 0.477 nan 8.190 nan 0.000 0.447 134 A N -0.636 122.006 122.820 -0.296 0.000 1.933 134 A HA -0.185 4.128 4.320 -0.013 0.000 0.218 134 A C 2.162 179.635 177.584 -0.186 0.000 1.175 134 A CA 1.889 53.774 52.037 -0.252 0.000 0.628 134 A CB -0.559 18.402 19.000 -0.065 0.000 0.814 134 A HN 0.434 nan 8.150 nan 0.000 0.444 135 L N -0.510 120.634 121.223 -0.133 0.000 2.046 135 L HA -0.129 4.203 4.340 -0.013 0.000 0.208 135 L C 2.875 179.691 176.870 -0.090 0.000 1.077 135 L CA 1.897 56.689 54.840 -0.081 0.000 0.747 135 L CB -0.499 41.520 42.059 -0.067 0.000 0.896 135 L HN 0.384 nan 8.230 nan 0.000 0.432 136 A N -1.450 121.286 122.820 -0.140 0.000 1.897 136 A HA -0.119 4.193 4.320 -0.013 0.000 0.215 136 A C 2.050 179.543 177.584 -0.151 0.000 1.181 136 A CA 1.154 53.115 52.037 -0.126 0.000 0.620 136 A CB -0.643 18.271 19.000 -0.142 0.000 0.821 136 A HN 0.301 nan 8.150 nan 0.000 0.443 137 L N -0.416 120.636 121.223 -0.285 0.000 2.131 137 L HA -0.095 4.237 4.340 -0.013 0.000 0.210 137 L C 2.736 179.566 176.870 -0.067 0.000 1.092 137 L CA 1.780 56.389 54.840 -0.385 0.000 0.759 137 L CB -1.284 40.137 42.059 -1.063 0.000 0.903 137 L HN 0.429 nan 8.230 nan 0.000 0.435 138 A N -1.425 121.418 122.820 0.037 0.000 2.206 138 A HA -0.104 4.208 4.320 -0.013 0.000 0.211 138 A C 2.103 179.845 177.584 0.263 0.000 1.158 138 A CA 0.771 52.980 52.037 0.287 0.000 0.761 138 A CB -0.300 18.771 19.000 0.119 0.000 0.801 138 A HN 0.342 nan 8.150 nan 0.000 0.473 139 E N 1.189 121.448 120.200 0.099 0.000 2.108 139 E HA -0.203 4.139 4.350 -0.013 0.000 0.203 139 E C 1.654 178.290 176.600 0.060 0.000 1.022 139 E CA 1.586 58.019 56.400 0.056 0.000 0.823 139 E CB -0.153 29.550 29.700 0.005 0.000 0.744 139 E HN 0.514 nan 8.360 nan 0.000 0.456 140 R N -0.585 119.918 120.500 0.005 0.000 2.391 140 R HA 0.050 4.382 4.340 -0.013 0.000 0.249 140 R C 1.166 177.359 176.300 -0.177 0.000 0.957 140 R CA 0.019 56.086 56.100 -0.055 0.000 1.093 140 R CB -0.019 30.235 30.300 -0.078 0.000 1.156 140 R HN 0.350 nan 8.270 nan 0.000 0.526 141 Y N 0.916 121.172 120.300 -0.073 0.000 2.243 141 Y HA -0.061 4.491 4.550 0.003 0.000 0.293 141 Y C 1.079 176.983 175.900 0.006 0.000 1.124 141 Y CA 1.196 59.245 58.100 -0.084 0.000 1.159 141 Y CB 0.327 38.758 38.460 -0.047 0.000 1.008 141 Y HN -0.049 nan 8.280 nan 0.000 0.527 142 R N 0.000 120.603 120.500 0.172 0.000 2.786 142 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 142 R CA 0.000 56.175 56.100 0.125 0.000 0.921 142 R CB 0.000 30.358 30.300 0.097 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535