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 1cb7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHAFTNA GFNVVNIGVL SPQELFIKAA DATA SEQUENCE IETKADAILV SSLYGQGEID CKGLRQKCDE AGLEGILLYV GGNIVVGKQH DATA SEQUENCE WPDVEKRFKD MGYDRVYAPG TPPEVGIADL KKDLNIE 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 0.000 176.175 176.300 -0.209 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 E N 1.376 121.449 120.200 -0.212 0.000 2.280 2 E HA 0.257 4.607 4.350 0.000 0.000 0.264 2 E C -0.429 176.059 176.600 -0.188 0.000 1.064 2 E CA -0.409 55.902 56.400 -0.147 0.000 0.900 2 E CB 1.417 31.075 29.700 -0.071 0.000 1.123 2 E HN 0.081 nan 8.360 nan 0.000 0.418 3 K N 2.450 122.792 120.400 -0.098 0.000 2.480 3 K HA 0.028 4.348 4.320 0.000 0.000 0.241 3 K C -0.491 176.114 176.600 0.009 0.000 1.261 3 K CA -0.021 56.229 56.287 -0.063 0.000 1.193 3 K CB -0.170 32.311 32.500 -0.031 0.000 1.598 3 K HN 0.102 nan 8.250 nan 0.000 0.278 4 K N 1.108 121.535 120.400 0.046 0.000 2.098 4 K HA 0.226 4.546 4.320 0.000 0.000 0.257 4 K C -0.297 176.462 176.600 0.264 0.000 0.999 4 K CA -0.445 55.954 56.287 0.185 0.000 0.924 4 K CB 1.520 34.199 32.500 0.299 0.000 1.028 4 K HN 0.217 nan 8.250 nan 0.000 0.466 5 T N 2.323 116.977 114.554 0.167 0.000 2.797 5 T HA 0.527 4.877 4.350 0.000 0.000 0.279 5 T C 0.246 174.976 174.700 0.051 0.000 0.991 5 T CA -0.714 61.455 62.100 0.115 0.000 0.979 5 T CB 0.513 69.418 68.868 0.062 0.000 0.943 5 T HN 0.528 nan 8.240 nan 0.000 0.444 6 I N 0.004 120.571 120.570 -0.004 0.000 2.693 6 I HA 0.836 5.006 4.170 0.000 0.000 0.303 6 I C -0.883 175.183 176.117 -0.084 0.000 1.025 6 I CA -1.260 59.971 61.300 -0.116 0.000 1.086 6 I CB 1.678 39.494 38.000 -0.306 0.000 1.268 6 I HN 0.215 nan 8.210 nan 0.000 0.440 7 V N 5.497 125.371 119.914 -0.067 0.000 2.481 7 V HA 0.467 4.587 4.120 0.000 0.000 0.286 7 V C -0.239 175.839 176.094 -0.027 0.000 1.042 7 V CA -0.499 61.785 62.300 -0.027 0.000 0.928 7 V CB 1.417 33.266 31.823 0.042 0.000 0.986 7 V HN 0.612 nan 8.190 nan 0.000 0.462 8 L N 4.387 125.575 121.223 -0.057 0.000 2.410 8 L HA 1.022 5.362 4.340 0.000 0.000 0.270 8 L C -0.036 176.801 176.870 -0.055 0.000 0.983 8 L CA 0.488 55.299 54.840 -0.048 0.000 0.822 8 L CB 1.829 43.807 42.059 -0.134 0.000 1.285 8 L HN 0.802 nan 8.230 nan 0.000 0.409 9 G N 2.734 111.579 108.800 0.076 0.000 2.488 9 G HA2 0.555 4.515 3.960 0.000 0.000 0.301 9 G HA3 0.555 4.515 3.960 0.000 0.000 0.301 9 G C -2.145 172.881 174.900 0.211 0.000 1.339 9 G CA -0.453 44.635 45.100 -0.020 0.000 0.803 9 G HN 0.500 nan 8.290 nan 0.000 0.482 10 V N 0.788 120.786 119.914 0.139 0.000 2.448 10 V HA 0.575 4.695 4.120 0.000 0.000 0.295 10 V C 0.011 176.214 176.094 0.183 0.000 1.025 10 V CA -0.662 61.724 62.300 0.142 0.000 0.859 10 V CB 1.408 33.249 31.823 0.029 0.000 0.988 10 V HN 0.760 nan 8.190 nan 0.000 0.431 11 I N 3.507 124.189 120.570 0.186 0.000 2.566 11 I HA 0.775 4.945 4.170 0.000 0.000 0.303 11 I C 1.081 177.229 176.117 0.051 0.000 0.983 11 I CA 1.103 62.537 61.300 0.224 0.000 1.235 11 I CB 1.473 39.565 38.000 0.152 0.000 1.386 11 I HN 0.923 nan 8.210 nan 0.000 0.494 12 G N 4.112 112.975 108.800 0.105 0.000 2.531 12 G HA2 -0.290 3.670 3.960 0.000 0.000 0.274 12 G HA3 -0.290 3.670 3.960 0.000 0.000 0.274 12 G C 0.337 175.250 174.900 0.022 0.000 1.159 12 G CA 0.251 45.410 45.100 0.099 0.000 0.969 12 G HN 0.628 nan 8.290 nan 0.000 0.554 13 S N 1.492 117.234 115.700 0.070 0.000 2.679 13 S HA 0.286 4.756 4.470 0.000 0.000 0.233 13 S C 0.159 174.662 174.600 -0.162 0.000 0.951 13 S CA 0.515 58.756 58.200 0.068 0.000 0.973 13 S CB 0.063 63.420 63.200 0.262 0.000 0.778 13 S HN 0.622 nan 8.310 nan 0.000 0.477 14 D N 1.411 121.431 120.400 -0.634 0.000 2.295 14 D HA 0.138 4.778 4.640 0.000 0.000 0.248 14 D C 0.946 177.107 176.300 -0.230 0.000 1.154 14 D CA -0.559 52.992 54.000 -0.748 0.000 0.857 14 D CB 0.900 41.041 40.800 -1.099 0.000 1.117 14 D HN 0.329 nan 8.370 nan 0.000 0.468 15 C N 2.741 121.967 119.300 -0.124 0.000 2.906 15 C HA 0.353 4.813 4.460 0.000 0.000 0.274 15 C C 0.724 175.653 174.990 -0.102 0.000 1.257 15 C CA -0.635 58.320 59.018 -0.105 0.000 1.695 15 C CB -1.946 25.725 27.740 -0.114 0.000 1.958 15 C HN 0.525 nan 8.230 nan 0.000 0.619 16 H N 1.200 120.238 119.070 -0.054 0.000 3.046 16 H HA 0.403 4.959 4.556 0.000 0.000 0.303 16 H C 1.068 176.380 175.328 -0.025 0.000 1.002 16 H CA 1.197 57.231 56.048 -0.023 0.000 1.460 16 H CB 0.836 30.594 29.762 -0.007 0.000 1.493 16 H HN 0.516 nan 8.280 nan 0.000 0.559 17 A N 3.207 126.064 122.820 0.061 0.000 2.312 17 A HA 0.098 4.418 4.320 0.000 0.000 0.215 17 A C 1.868 179.471 177.584 0.030 0.000 1.256 17 A CA -0.052 52.002 52.037 0.028 0.000 0.966 17 A CB 0.166 19.164 19.000 -0.004 0.000 1.053 17 A HN 0.532 nan 8.150 nan 0.000 0.510 18 V N 0.187 120.126 119.914 0.041 0.000 2.323 18 V HA -0.114 4.006 4.120 0.000 0.000 0.244 18 V C 2.803 178.913 176.094 0.027 0.000 1.041 18 V CA 2.163 64.479 62.300 0.027 0.000 1.025 18 V CB -1.206 30.634 31.823 0.028 0.000 0.656 18 V HN 0.524 nan 8.190 nan 0.000 0.451 19 G N 0.294 109.116 108.800 0.036 0.000 2.418 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 19 G C 1.519 176.438 174.900 0.032 0.000 1.158 19 G CA 0.997 46.114 45.100 0.028 0.000 0.771 19 G HN 0.523 nan 8.290 nan 0.000 0.545 20 N N 1.093 119.811 118.700 0.029 0.000 2.149 20 N HA -0.150 4.590 4.740 0.000 0.000 0.188 20 N C 2.114 177.643 175.510 0.031 0.000 1.019 20 N CA 1.689 54.752 53.050 0.022 0.000 0.857 20 N CB -0.277 38.218 38.487 0.012 0.000 0.997 20 N HN 0.466 nan 8.380 nan 0.000 0.426 21 K N 0.311 120.729 120.400 0.031 0.000 2.103 21 K HA -0.060 4.261 4.320 0.000 0.000 0.204 21 K C 2.010 178.653 176.600 0.072 0.000 1.052 21 K CA 0.588 56.900 56.287 0.041 0.000 0.945 21 K CB 0.022 32.533 32.500 0.018 0.000 0.722 21 K HN 0.076 nan 8.250 nan 0.000 0.443 22 I N 1.998 122.603 120.570 0.058 0.000 2.252 22 I HA -0.231 3.939 4.170 0.000 0.000 0.245 22 I C 2.355 178.572 176.117 0.166 0.000 1.102 22 I CA 1.094 62.444 61.300 0.084 0.000 1.385 22 I CB -1.042 36.984 38.000 0.044 0.000 1.064 22 I HN 0.226 nan 8.210 nan 0.000 0.414 23 L N 0.261 121.569 121.223 0.142 0.000 2.017 23 L HA -0.245 4.095 4.340 0.000 0.000 0.208 23 L C 2.435 179.458 176.870 0.253 0.000 1.073 23 L CA 1.542 56.508 54.840 0.210 0.000 0.745 23 L CB -0.624 41.486 42.059 0.086 0.000 0.894 23 L HN 0.247 nan 8.230 nan 0.000 0.432 24 D N -0.416 120.072 120.400 0.146 0.000 2.092 24 D HA -0.288 4.352 4.640 0.000 0.000 0.193 24 D C 2.033 178.449 176.300 0.194 0.000 0.994 24 D CA 1.866 55.947 54.000 0.135 0.000 0.828 24 D CB 0.008 40.858 40.800 0.083 0.000 0.963 24 D HN 0.433 nan 8.370 nan 0.000 0.450 25 H N -0.150 118.978 119.070 0.096 0.000 2.321 25 H HA -0.010 4.546 4.556 0.000 0.000 0.300 25 H C 1.837 177.222 175.328 0.096 0.000 1.087 25 H CA 2.645 58.741 56.048 0.080 0.000 1.319 25 H CB -0.237 29.555 29.762 0.051 0.000 1.379 25 H HN 0.131 nan 8.280 nan 0.000 0.501 26 A N -0.253 122.678 122.820 0.184 0.000 1.898 26 A HA -0.070 4.250 4.320 0.000 0.000 0.216 26 A C 2.156 179.754 177.584 0.023 0.000 1.181 26 A CA 1.302 53.373 52.037 0.056 0.000 0.620 26 A CB -0.969 18.081 19.000 0.083 0.000 0.819 26 A HN 0.482 nan 8.150 nan 0.000 0.442 27 F N 0.508 120.489 119.950 0.052 0.000 2.206 27 F HA -0.087 4.440 4.527 0.000 0.000 0.298 27 F C 2.741 178.654 175.800 0.189 0.000 1.090 27 F CA 1.795 59.879 58.000 0.140 0.000 1.323 27 F CB -0.709 38.311 39.000 0.033 0.000 1.028 27 F HN 0.130 nan 8.300 nan 0.000 0.492 28 T N -0.114 114.587 114.554 0.245 0.000 2.684 28 T HA -0.202 4.148 4.350 0.000 0.000 0.267 28 T C 1.785 176.495 174.700 0.017 0.000 1.036 28 T CA 1.600 63.772 62.100 0.119 0.000 1.148 28 T CB -0.377 68.521 68.868 0.051 0.000 0.863 28 T HN 0.136 nan 8.240 nan 0.000 0.436 29 N N 1.431 120.083 118.700 -0.080 0.000 2.205 29 N HA -0.024 4.716 4.740 0.000 0.000 0.186 29 N C 1.784 177.246 175.510 -0.081 0.000 1.015 29 N CA 1.148 54.120 53.050 -0.129 0.000 0.862 29 N CB -0.413 37.940 38.487 -0.223 0.000 0.986 29 N HN 0.452 nan 8.380 nan 0.000 0.429 30 A N -0.683 122.112 122.820 -0.042 0.000 2.206 30 A HA 0.380 4.700 4.320 0.000 0.000 0.211 30 A C 1.536 179.017 177.584 -0.173 0.000 1.158 30 A CA 1.134 53.130 52.037 -0.069 0.000 0.761 30 A CB -0.114 18.878 19.000 -0.014 0.000 0.801 30 A HN 0.351 nan 8.150 nan 0.000 0.473 31 G N -2.555 106.160 108.800 -0.141 0.000 2.205 31 G HA2 -0.146 3.814 3.960 0.000 0.000 0.180 31 G HA3 -0.146 3.814 3.960 0.000 0.000 0.180 31 G C -0.059 174.680 174.900 -0.269 0.000 1.004 31 G CA -0.204 44.751 45.100 -0.241 0.000 0.670 31 G HN 0.250 nan 8.290 nan 0.000 0.496 32 F N 1.462 121.441 119.950 0.048 0.000 2.371 32 F HA 0.425 4.952 4.527 0.000 0.000 0.329 32 F C 0.923 176.753 175.800 0.049 0.000 1.107 32 F CA -0.767 57.277 58.000 0.073 0.000 1.137 32 F CB 0.882 39.978 39.000 0.160 0.000 1.214 32 F HN 0.058 nan 8.300 nan 0.000 0.536 33 N N 1.974 120.820 118.700 0.243 0.000 2.439 33 N HA 0.218 4.958 4.740 0.000 0.000 0.243 33 N C -1.509 174.075 175.510 0.124 0.000 1.088 33 N CA -0.189 52.943 53.050 0.136 0.000 0.940 33 N CB 0.560 39.100 38.487 0.089 0.000 1.180 33 N HN 0.308 nan 8.380 nan 0.000 0.505 34 V N 4.526 124.498 119.914 0.097 0.000 2.348 34 V HA 0.138 4.258 4.120 0.000 0.000 0.270 34 V C 0.299 176.397 176.094 0.008 0.000 1.037 34 V CA -0.683 61.643 62.300 0.043 0.000 0.872 34 V CB 1.257 33.110 31.823 0.050 0.000 1.002 34 V HN 0.366 nan 8.190 nan 0.000 0.464 35 V N 5.025 124.929 119.914 -0.017 0.000 2.299 35 V HA 0.238 4.358 4.120 0.000 0.000 0.255 35 V C 0.480 176.538 176.094 -0.060 0.000 1.100 35 V CA -0.432 61.850 62.300 -0.031 0.000 0.938 35 V CB 0.509 32.315 31.823 -0.029 0.000 1.139 35 V HN 0.825 nan 8.190 nan 0.000 0.490 36 N N 4.622 123.288 118.700 -0.056 0.000 2.469 36 N HA 0.250 4.990 4.740 0.000 0.000 0.239 36 N C 0.857 176.305 175.510 -0.104 0.000 1.053 36 N CA -0.504 52.502 53.050 -0.075 0.000 0.937 36 N CB 1.017 39.478 38.487 -0.043 0.000 1.163 36 N HN 0.713 nan 8.380 nan 0.000 0.509 37 I N 0.470 120.937 120.570 -0.172 0.000 3.428 37 I HA 0.340 4.510 4.170 0.000 0.000 0.286 37 I C 1.081 177.081 176.117 -0.194 0.000 1.287 37 I CA -0.048 61.124 61.300 -0.214 0.000 1.396 37 I CB -0.516 37.269 38.000 -0.358 0.000 1.062 37 I HN 0.452 nan 8.210 nan 0.000 0.471 38 G N 1.713 110.419 108.800 -0.156 0.000 2.642 38 G HA2 -0.202 3.759 3.960 0.000 0.000 0.231 38 G HA3 -0.202 3.759 3.960 0.000 0.000 0.231 38 G C -0.125 174.714 174.900 -0.102 0.000 1.338 38 G CA 0.078 45.116 45.100 -0.103 0.000 0.883 38 G HN 0.888 nan 8.290 nan 0.000 0.570 39 V N -1.585 118.289 119.914 -0.068 0.000 3.336 39 V HA 0.714 4.834 4.120 0.000 0.000 0.304 39 V C 1.819 177.876 176.094 -0.062 0.000 1.073 39 V CA 0.282 62.548 62.300 -0.056 0.000 1.074 39 V CB 0.794 32.590 31.823 -0.046 0.000 1.161 39 V HN 2.081 nan 8.190 nan 0.000 0.460 40 L N 0.106 121.295 121.223 -0.057 0.000 3.678 40 L HA -0.156 4.184 4.340 0.000 0.000 0.425 40 L C 0.426 177.285 176.870 -0.018 0.000 1.240 40 L CA 0.682 55.496 54.840 -0.043 0.000 0.876 40 L CB -2.069 39.968 42.059 -0.036 0.000 1.766 40 L HN 0.844 nan 8.230 nan 0.000 0.917 41 S N 0.688 116.389 115.700 0.001 0.000 2.429 41 S HA 0.536 5.006 4.470 0.000 0.000 0.302 41 S C -1.762 172.940 174.600 0.170 0.000 1.115 41 S CA -0.968 57.231 58.200 -0.001 0.000 1.095 41 S CB 1.503 64.562 63.200 -0.234 0.000 0.987 41 S HN 0.161 nan 8.310 nan 0.000 0.474 42 P HA 0.203 nan 4.420 nan 0.000 0.276 42 P C 0.398 177.877 177.300 0.299 0.000 1.252 42 P CA -0.421 62.789 63.100 0.182 0.000 0.802 42 P CB 0.691 32.455 31.700 0.106 0.000 1.035 43 Q N 0.247 120.196 119.800 0.250 0.000 2.133 43 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 43 Q C 1.704 177.851 176.000 0.245 0.000 0.991 43 Q CA 2.087 58.033 55.803 0.238 0.000 0.867 43 Q CB -0.303 28.495 28.738 0.100 0.000 0.911 43 Q HN 0.530 nan 8.270 nan 0.000 0.417 44 E N 0.429 120.721 120.200 0.154 0.000 2.160 44 E HA -0.141 4.209 4.350 0.000 0.000 0.195 44 E C 1.822 178.482 176.600 0.099 0.000 0.991 44 E CA 0.833 57.296 56.400 0.104 0.000 0.810 44 E CB -0.093 29.645 29.700 0.065 0.000 0.742 44 E HN 0.335 nan 8.360 nan 0.000 0.466 45 L N -0.692 120.586 121.223 0.091 0.000 2.217 45 L HA -0.050 4.290 4.340 0.000 0.000 0.211 45 L C 1.696 178.551 176.870 -0.024 0.000 1.107 45 L CA 0.622 55.457 54.840 -0.009 0.000 0.783 45 L CB -0.301 41.698 42.059 -0.099 0.000 0.919 45 L HN 0.137 nan 8.230 nan 0.000 0.442 46 F N 0.165 120.118 119.950 0.005 0.000 2.259 46 F HA -0.127 4.400 4.527 0.000 0.000 0.298 46 F C 2.288 178.086 175.800 -0.003 0.000 1.088 46 F CA 1.193 59.194 58.000 0.002 0.000 1.358 46 F CB -0.276 38.733 39.000 0.015 0.000 1.040 46 F HN -0.071 nan 8.300 nan 0.000 0.505 47 I N -0.355 120.327 120.570 0.186 0.000 2.333 47 I HA -0.204 3.966 4.170 0.000 0.000 0.246 47 I C 2.614 178.765 176.117 0.057 0.000 1.106 47 I CA 0.757 62.117 61.300 0.100 0.000 1.411 47 I CB -0.437 37.608 38.000 0.075 0.000 1.082 47 I HN -0.039 nan 8.210 nan 0.000 0.420 48 K N 2.125 122.552 120.400 0.044 0.000 2.020 48 K HA -0.239 4.081 4.320 0.000 0.000 0.212 48 K C 2.071 178.677 176.600 0.009 0.000 1.050 48 K CA 2.168 58.466 56.287 0.019 0.000 0.929 48 K CB -0.279 32.226 32.500 0.009 0.000 0.714 48 K HN 0.293 nan 8.250 nan 0.000 0.443 49 A N 1.035 123.855 122.820 0.000 0.000 1.902 49 A HA -0.039 4.281 4.320 0.000 0.000 0.217 49 A C 2.423 180.009 177.584 0.004 0.000 1.181 49 A CA 2.102 54.131 52.037 -0.013 0.000 0.623 49 A CB -0.740 18.232 19.000 -0.046 0.000 0.818 49 A HN 0.520 nan 8.150 nan 0.000 0.443 50 A N -0.269 122.566 122.820 0.024 0.000 1.933 50 A HA -0.058 4.262 4.320 0.000 0.000 0.218 50 A C 2.111 179.705 177.584 0.017 0.000 1.175 50 A CA 1.536 53.588 52.037 0.025 0.000 0.628 50 A CB -0.523 18.502 19.000 0.042 0.000 0.814 50 A HN 0.512 nan 8.150 nan 0.000 0.444 51 I N -1.226 119.354 120.570 0.017 0.000 2.235 51 I HA -0.184 3.986 4.170 0.000 0.000 0.241 51 I C 2.448 178.570 176.117 0.008 0.000 1.085 51 I CA 1.378 62.685 61.300 0.012 0.000 1.378 51 I CB -0.393 37.614 38.000 0.012 0.000 1.076 51 I HN 0.324 nan 8.210 nan 0.000 0.415 52 E N 0.243 120.446 120.200 0.006 0.000 2.147 52 E HA -0.265 4.085 4.350 0.000 0.000 0.199 52 E C 1.726 178.328 176.600 0.003 0.000 1.005 52 E CA 2.194 58.596 56.400 0.002 0.000 0.810 52 E CB 0.031 29.729 29.700 -0.002 0.000 0.736 52 E HN 0.570 nan 8.360 nan 0.000 0.460 53 T N -3.300 111.256 114.554 0.005 0.000 3.044 53 T HA 0.199 4.549 4.350 0.000 0.000 0.260 53 T C 0.136 174.843 174.700 0.011 0.000 1.019 53 T CA -0.295 61.809 62.100 0.007 0.000 0.921 53 T CB 0.153 69.024 68.868 0.004 0.000 1.053 53 T HN 0.032 nan 8.240 nan 0.000 0.533 54 K N 1.239 121.646 120.400 0.011 0.000 3.148 54 K HA -0.124 4.196 4.320 0.000 0.000 0.267 54 K C 0.347 176.957 176.600 0.017 0.000 0.996 54 K CA 0.172 56.468 56.287 0.013 0.000 0.737 54 K CB -2.369 30.140 32.500 0.014 0.000 1.308 54 K HN 0.728 nan 8.250 nan 0.000 0.470 55 A N 0.907 123.735 122.820 0.014 0.000 2.483 55 A HA 0.028 4.348 4.320 0.000 0.000 0.238 55 A C 1.082 178.672 177.584 0.009 0.000 1.070 55 A CA 0.061 52.105 52.037 0.012 0.000 0.770 55 A CB 0.263 19.265 19.000 0.002 0.000 1.008 55 A HN 0.324 nan 8.150 nan 0.000 0.497 56 D N 0.384 120.790 120.400 0.011 0.000 2.333 56 D HA 0.310 4.950 4.640 0.000 0.000 0.208 56 D C 0.540 176.820 176.300 -0.035 0.000 0.984 56 D CA 1.559 55.564 54.000 0.008 0.000 0.873 56 D CB 0.321 41.148 40.800 0.046 0.000 0.935 56 D HN 0.713 nan 8.370 nan 0.000 0.521 57 A N 0.331 123.107 122.820 -0.075 0.000 2.604 57 A HA 0.600 4.921 4.320 0.000 0.000 0.295 57 A C -1.535 175.976 177.584 -0.120 0.000 1.067 57 A CA -0.632 51.319 52.037 -0.143 0.000 0.683 57 A CB 1.195 20.012 19.000 -0.305 0.000 1.281 57 A HN 0.008 nan 8.150 nan 0.000 0.407 58 I N 1.504 122.018 120.570 -0.092 0.000 2.382 58 I HA 0.322 4.492 4.170 0.000 0.000 0.286 58 I C -1.255 174.847 176.117 -0.025 0.000 1.002 58 I CA -0.606 60.688 61.300 -0.009 0.000 1.135 58 I CB 1.532 39.567 38.000 0.058 0.000 1.288 58 I HN 0.396 nan 8.210 nan 0.000 0.448 59 L N 7.812 129.008 121.223 -0.045 0.000 2.255 59 L HA 0.353 4.693 4.340 0.000 0.000 0.289 59 L C -0.100 176.821 176.870 0.085 0.000 1.046 59 L CA -0.276 54.549 54.840 -0.025 0.000 0.816 59 L CB 1.336 43.263 42.059 -0.219 0.000 1.197 59 L HN 0.271 nan 8.230 nan 0.000 0.427 60 V N 2.561 122.520 119.914 0.076 0.000 2.383 60 V HA 0.388 4.508 4.120 0.000 0.000 0.275 60 V C 0.437 176.554 176.094 0.038 0.000 1.036 60 V CA -0.355 61.948 62.300 0.005 0.000 0.889 60 V CB 1.421 33.152 31.823 -0.153 0.000 0.985 60 V HN 0.768 nan 8.190 nan 0.000 0.459 61 S N 3.737 119.487 115.700 0.085 0.000 2.508 61 S HA 0.610 5.080 4.470 0.000 0.000 0.284 61 S C -0.209 174.413 174.600 0.037 0.000 1.192 61 S CA -0.324 57.902 58.200 0.043 0.000 1.070 61 S CB 1.191 64.414 63.200 0.039 0.000 1.004 61 S HN 0.801 nan 8.310 nan 0.000 0.493 62 S N 4.321 120.025 115.700 0.008 0.000 2.776 62 S HA 0.494 4.964 4.470 0.000 0.000 0.284 62 S C 0.061 174.675 174.600 0.023 0.000 1.160 62 S CA -0.660 57.563 58.200 0.037 0.000 1.051 62 S CB 0.410 63.653 63.200 0.072 0.000 1.037 62 S HN 0.746 nan 8.310 nan 0.000 0.485 63 L N 3.754 124.979 121.223 0.003 0.000 2.500 63 L HA 0.222 4.562 4.340 0.000 0.000 0.219 63 L C 1.802 178.645 176.870 -0.044 0.000 1.057 63 L CA 0.096 54.869 54.840 -0.112 0.000 0.854 63 L CB -0.336 41.515 42.059 -0.346 0.000 1.078 63 L HN 0.848 nan 8.230 nan 0.000 0.480 64 Y N 0.124 120.353 120.300 -0.119 0.000 2.578 64 Y HA 0.412 4.962 4.550 0.000 0.000 0.297 64 Y C 1.341 177.256 175.900 0.024 0.000 1.176 64 Y CA -0.329 57.769 58.100 -0.002 0.000 1.315 64 Y CB -0.929 37.645 38.460 0.190 0.000 1.031 64 Y HN 0.154 nan 8.280 nan 0.000 0.524 65 G N 0.089 108.943 108.800 0.089 0.000 2.259 65 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 65 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 65 G C 0.852 175.697 174.900 -0.092 0.000 1.001 65 G CA 0.163 45.239 45.100 -0.039 0.000 0.627 65 G HN 0.456 nan 8.290 nan 0.000 0.501 66 Q N 0.789 120.412 119.800 -0.295 0.000 2.228 66 Q HA 0.384 4.724 4.340 0.000 0.000 0.211 66 Q C 2.221 178.297 176.000 0.126 0.000 0.890 66 Q CA 0.319 56.022 55.803 -0.166 0.000 0.953 66 Q CB 0.478 28.974 28.738 -0.403 0.000 1.053 66 Q HN 0.512 nan 8.270 nan 0.000 0.471 67 G N 1.185 110.123 108.800 0.229 0.000 2.448 67 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 67 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 67 G C 1.168 176.240 174.900 0.287 0.000 1.127 67 G CA 0.421 45.686 45.100 0.276 0.000 0.766 67 G HN 0.390 nan 8.290 nan 0.000 0.552 68 E N -0.219 120.132 120.200 0.252 0.000 2.153 68 E HA -0.065 4.285 4.350 0.000 0.000 0.194 68 E C 2.316 178.903 176.600 -0.022 0.000 0.988 68 E CA 0.567 57.008 56.400 0.068 0.000 0.811 68 E CB -0.099 29.636 29.700 0.058 0.000 0.746 68 E HN 0.568 nan 8.360 nan 0.000 0.466 69 I N 0.823 121.413 120.570 0.034 0.000 2.339 69 I HA -0.177 3.993 4.170 0.000 0.000 0.245 69 I C 1.688 177.838 176.117 0.056 0.000 1.096 69 I CA 0.669 61.984 61.300 0.025 0.000 1.408 69 I CB -0.079 37.938 38.000 0.029 0.000 1.092 69 I HN -0.007 nan 8.210 nan 0.000 0.423 70 D N 0.365 120.832 120.400 0.111 0.000 2.219 70 D HA -0.120 4.520 4.640 0.000 0.000 0.205 70 D C 2.070 178.437 176.300 0.111 0.000 0.970 70 D CA 1.141 55.219 54.000 0.131 0.000 0.851 70 D CB -0.173 40.744 40.800 0.196 0.000 0.943 70 D HN 0.361 nan 8.370 nan 0.000 0.488 71 C N 0.673 120.046 119.300 0.122 0.000 2.563 71 C HA 0.101 4.561 4.460 0.000 0.000 0.268 71 C C 1.266 176.364 174.990 0.180 0.000 1.365 71 C CA -0.815 58.311 59.018 0.179 0.000 1.754 71 C CB -0.369 27.495 27.740 0.208 0.000 1.932 71 C HN 0.110 nan 8.230 nan 0.000 0.536 72 K N 0.856 121.290 120.400 0.056 0.000 2.447 72 K HA 0.312 4.632 4.320 0.000 0.000 0.281 72 K C 1.120 177.729 176.600 0.017 0.000 1.031 72 K CA 1.146 57.440 56.287 0.012 0.000 1.019 72 K CB 0.055 32.536 32.500 -0.032 0.000 0.918 72 K HN 0.518 nan 8.250 nan 0.000 0.476 73 G N 3.100 111.895 108.800 -0.008 0.000 2.176 73 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 73 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 73 G C 0.420 175.297 174.900 -0.039 0.000 0.986 73 G CA 0.196 45.282 45.100 -0.023 0.000 0.643 73 G HN 0.591 nan 8.290 nan 0.000 0.522 74 L N 0.844 122.032 121.223 -0.059 0.000 2.072 74 L HA 0.317 4.657 4.340 0.000 0.000 0.205 74 L C 2.718 179.508 176.870 -0.134 0.000 1.079 74 L CA 2.901 57.686 54.840 -0.091 0.000 0.752 74 L CB -0.613 41.379 42.059 -0.111 0.000 0.906 74 L HN 0.327 nan 8.230 nan 0.000 0.436 75 R N -0.197 120.178 120.500 -0.208 0.000 2.080 75 R HA -0.214 4.126 4.340 0.000 0.000 0.236 75 R C 2.351 178.593 176.300 -0.098 0.000 1.137 75 R CA 2.179 58.173 56.100 -0.177 0.000 0.943 75 R CB -0.851 29.324 30.300 -0.209 0.000 0.846 75 R HN 0.560 nan 8.270 nan 0.000 0.431 76 Q N 0.013 119.765 119.800 -0.079 0.000 2.062 76 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 76 Q C 1.916 177.895 176.000 -0.036 0.000 0.996 76 Q CA 2.431 58.205 55.803 -0.049 0.000 0.859 76 Q CB -0.059 28.655 28.738 -0.040 0.000 0.920 76 Q HN 0.378 nan 8.270 nan 0.000 0.415 77 K N -0.601 119.779 120.400 -0.033 0.000 2.148 77 K HA -0.115 4.205 4.320 0.000 0.000 0.204 77 K C 2.189 178.780 176.600 -0.015 0.000 1.050 77 K CA 1.133 57.411 56.287 -0.016 0.000 0.942 77 K CB -0.081 32.417 32.500 -0.003 0.000 0.724 77 K HN 0.315 nan 8.250 nan 0.000 0.446 78 C N 1.524 120.806 119.300 -0.030 0.000 2.440 78 C HA -0.086 4.374 4.460 0.000 0.000 0.278 78 C C 2.201 177.179 174.990 -0.019 0.000 1.295 78 C CA 0.623 59.628 59.018 -0.022 0.000 1.738 78 C CB -0.665 27.052 27.740 -0.039 0.000 1.987 78 C HN 0.468 nan 8.230 nan 0.000 0.492 79 D N 0.805 121.189 120.400 -0.027 0.000 2.097 79 D HA -0.124 4.516 4.640 0.000 0.000 0.195 79 D C 2.032 178.324 176.300 -0.013 0.000 0.989 79 D CA 1.257 55.245 54.000 -0.021 0.000 0.827 79 D CB -0.549 40.235 40.800 -0.026 0.000 0.966 79 D HN 0.589 nan 8.370 nan 0.000 0.456 80 E N 0.231 120.424 120.200 -0.012 0.000 2.204 80 E HA -0.077 4.273 4.350 0.000 0.000 0.195 80 E C 1.616 178.215 176.600 -0.002 0.000 0.990 80 E CA 0.887 57.283 56.400 -0.007 0.000 0.821 80 E CB 0.005 29.702 29.700 -0.005 0.000 0.750 80 E HN 0.182 nan 8.360 nan 0.000 0.477 81 A N 0.004 122.823 122.820 -0.001 0.000 2.251 81 A HA 0.330 4.650 4.320 0.000 0.000 0.209 81 A C 1.551 179.136 177.584 0.003 0.000 1.187 81 A CA 0.613 52.653 52.037 0.003 0.000 0.823 81 A CB -0.097 18.908 19.000 0.009 0.000 0.846 81 A HN 0.286 nan 8.150 nan 0.000 0.486 82 G N -1.048 107.752 108.800 -0.001 0.000 2.132 82 G HA2 -0.189 3.771 3.960 0.000 0.000 0.228 82 G HA3 -0.189 3.771 3.960 0.000 0.000 0.228 82 G C 0.280 175.180 174.900 -0.000 0.000 1.000 82 G CA 0.267 45.367 45.100 -0.000 0.000 0.693 82 G HN 0.513 nan 8.290 nan 0.000 0.515 83 L N 0.423 121.645 121.223 -0.002 0.000 2.984 83 L HA 0.320 4.660 4.340 0.000 0.000 0.246 83 L C 0.529 177.394 176.870 -0.008 0.000 1.268 83 L CA -0.688 54.150 54.840 -0.003 0.000 1.054 83 L CB 0.055 42.113 42.059 -0.001 0.000 1.393 83 L HN 0.142 nan 8.230 nan 0.000 0.532 84 E N 0.704 120.900 120.200 -0.008 0.000 2.568 84 E HA 0.150 4.500 4.350 0.000 0.000 0.262 84 E C 1.382 177.978 176.600 -0.007 0.000 0.961 84 E CA 1.117 57.511 56.400 -0.010 0.000 0.945 84 E CB 0.174 29.869 29.700 -0.007 0.000 0.924 84 E HN 0.388 nan 8.360 nan 0.000 0.467 85 G N 2.548 111.343 108.800 -0.009 0.000 2.189 85 G HA2 -0.365 3.595 3.960 0.000 0.000 0.267 85 G HA3 -0.365 3.595 3.960 0.000 0.000 0.267 85 G C 0.461 175.363 174.900 0.004 0.000 0.975 85 G CA 0.258 45.358 45.100 -0.000 0.000 0.644 85 G HN 0.606 nan 8.290 nan 0.000 0.537 86 I N 1.036 121.603 120.570 -0.004 0.000 2.872 86 I HA 0.255 4.425 4.170 0.000 0.000 0.291 86 I C 1.095 177.214 176.117 0.003 0.000 1.216 86 I CA -0.507 60.791 61.300 -0.003 0.000 1.424 86 I CB 0.311 38.305 38.000 -0.009 0.000 1.351 86 I HN 0.149 nan 8.210 nan 0.000 0.592 87 L N 7.641 128.867 121.223 0.005 0.000 2.410 87 L HA 0.177 4.517 4.340 0.000 0.000 0.273 87 L C -0.505 176.384 176.870 0.032 0.000 1.152 87 L CA 0.025 54.886 54.840 0.036 0.000 0.855 87 L CB 0.300 42.350 42.059 -0.013 0.000 1.129 87 L HN 0.493 nan 8.230 nan 0.000 0.463 88 L N 4.452 125.765 121.223 0.149 0.000 2.342 88 L HA 0.435 4.775 4.340 0.000 0.000 0.276 88 L C -1.060 176.122 176.870 0.520 0.000 0.997 88 L CA -0.649 54.305 54.840 0.189 0.000 0.838 88 L CB 1.141 43.180 42.059 -0.033 0.000 1.224 88 L HN 0.387 nan 8.230 nan 0.000 0.416 89 Y N 2.362 122.793 120.300 0.219 0.000 2.446 89 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 89 Y C -0.029 175.999 175.900 0.214 0.000 1.055 89 Y CA -1.335 56.918 58.100 0.255 0.000 1.101 89 Y CB 2.307 40.912 38.460 0.243 0.000 1.221 89 Y HN 0.169 nan 8.280 nan 0.000 0.460 90 V N 2.076 122.150 119.914 0.267 0.000 2.733 90 V HA 0.966 5.086 4.120 0.000 0.000 0.306 90 V C -0.529 175.616 176.094 0.084 0.000 1.084 90 V CA -0.099 62.204 62.300 0.005 0.000 0.905 90 V CB 1.730 33.282 31.823 -0.451 0.000 1.010 90 V HN 0.920 nan 8.190 nan 0.000 0.424 91 G N 2.791 111.625 108.800 0.058 0.000 2.721 91 G HA2 0.878 4.838 3.960 0.000 0.000 0.296 91 G HA3 0.878 4.838 3.960 0.000 0.000 0.296 91 G C 0.060 174.949 174.900 -0.018 0.000 1.383 91 G CA -0.035 45.110 45.100 0.076 0.000 0.788 91 G HN 1.918 nan 8.290 nan 0.000 0.500 92 G N -0.021 108.760 108.800 -0.032 0.000 2.541 92 G HA2 -0.025 3.935 3.960 0.000 0.000 0.208 92 G HA3 -0.025 3.935 3.960 0.000 0.000 0.208 92 G C -0.658 174.199 174.900 -0.072 0.000 1.191 92 G CA 0.087 45.153 45.100 -0.056 0.000 1.217 92 G HN 1.285 nan 8.290 nan 0.000 0.566 93 N N 1.668 120.332 118.700 -0.061 0.000 2.791 93 N HA 0.459 5.199 4.740 0.000 0.000 0.265 93 N C 1.122 176.625 175.510 -0.011 0.000 1.580 93 N CA 0.159 53.184 53.050 -0.042 0.000 0.809 93 N CB 0.729 39.185 38.487 -0.052 0.000 1.178 93 N HN 0.759 nan 8.380 nan 0.000 0.499 94 I N -1.856 118.688 120.570 -0.042 0.000 3.111 94 I HA 0.103 4.273 4.170 0.000 0.000 0.272 94 I C 0.259 176.415 176.117 0.064 0.000 1.268 94 I CA 0.172 61.419 61.300 -0.089 0.000 1.467 94 I CB -0.071 37.624 38.000 -0.509 0.000 1.087 94 I HN 0.015 nan 8.210 nan 0.000 0.467 95 V N -1.350 118.613 119.914 0.082 0.000 3.074 95 V HA 0.573 4.693 4.120 0.000 0.000 0.314 95 V C -0.014 176.122 176.094 0.069 0.000 1.117 95 V CA -0.872 61.504 62.300 0.127 0.000 1.014 95 V CB 1.820 33.737 31.823 0.157 0.000 1.057 95 V HN -0.097 nan 8.190 nan 0.000 0.438 96 V N 3.132 123.076 119.914 0.050 0.000 2.427 96 V HA 0.699 4.819 4.120 0.000 0.000 0.268 96 V C 1.041 177.154 176.094 0.033 0.000 1.046 96 V CA 1.355 63.667 62.300 0.021 0.000 0.970 96 V CB -0.258 31.564 31.823 -0.002 0.000 1.001 96 V HN 1.929 nan 8.190 nan 0.000 0.476 97 G N 4.513 113.331 108.800 0.030 0.000 2.712 97 G HA2 -0.164 3.796 3.960 0.000 0.000 0.683 97 G HA3 -0.164 3.796 3.960 0.000 0.000 0.683 97 G C -0.370 174.559 174.900 0.049 0.000 1.320 97 G CA -0.365 44.754 45.100 0.033 0.000 0.847 97 G HN 0.882 nan 8.290 nan 0.000 0.553 98 K N 0.736 121.163 120.400 0.046 0.000 2.412 98 K HA 0.327 4.647 4.320 0.000 0.000 0.284 98 K C 0.424 177.074 176.600 0.083 0.000 1.046 98 K CA 0.484 56.807 56.287 0.060 0.000 0.999 98 K CB 0.129 32.656 32.500 0.046 0.000 0.941 98 K HN 0.587 nan 8.250 nan 0.000 0.474 99 Q N 1.477 121.348 119.800 0.120 0.000 2.668 99 Q HA 0.156 4.496 4.340 0.000 0.000 0.298 99 Q C -0.979 175.139 176.000 0.196 0.000 1.071 99 Q CA -0.968 54.918 55.803 0.139 0.000 0.789 99 Q CB 1.578 30.390 28.738 0.124 0.000 1.497 99 Q HN 0.628 nan 8.270 nan 0.000 0.460 100 H N 1.503 120.622 119.070 0.082 0.000 2.944 100 H HA -0.045 4.511 4.556 0.000 0.000 0.278 100 H C 0.284 175.682 175.328 0.117 0.000 1.083 100 H CA 0.132 56.235 56.048 0.091 0.000 1.479 100 H CB 0.333 30.122 29.762 0.044 0.000 1.486 100 H HN 0.805 nan 8.280 nan 0.000 0.493 101 W N 6.694 127.819 121.300 -0.291 0.000 2.318 101 W HA -0.139 4.521 4.660 0.000 0.000 0.313 101 W C -1.279 175.083 176.519 -0.261 0.000 1.221 101 W CA 1.062 58.271 57.345 -0.227 0.000 1.266 101 W CB -1.014 28.339 29.460 -0.178 0.000 1.150 101 W HN 0.619 nan 8.180 nan 0.000 0.496 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 0.962 178.028 177.300 -0.390 0.000 1.150 102 P CA 2.437 65.253 63.100 -0.473 0.000 0.843 102 P CB -0.315 31.194 31.700 -0.318 0.000 0.787 103 D N -1.191 119.055 120.400 -0.257 0.000 2.144 103 D HA -0.091 4.549 4.640 0.000 0.000 0.200 103 D C 1.989 178.175 176.300 -0.191 0.000 0.978 103 D CA 0.871 54.809 54.000 -0.104 0.000 0.833 103 D CB -0.854 39.987 40.800 0.068 0.000 0.961 103 D HN 0.026 nan 8.370 nan 0.000 0.470 104 V N 0.972 120.691 119.914 -0.326 0.000 2.307 104 V HA -0.187 3.933 4.120 0.000 0.000 0.245 104 V C 2.464 178.267 176.094 -0.484 0.000 1.045 104 V CA 1.538 63.633 62.300 -0.342 0.000 1.024 104 V CB -0.415 31.158 31.823 -0.415 0.000 0.651 104 V HN 0.195 nan 8.190 nan 0.000 0.449 105 E N 0.294 119.908 120.200 -0.978 0.000 2.085 105 E HA -0.279 4.071 4.350 0.000 0.000 0.194 105 E C 2.290 178.714 176.600 -0.293 0.000 0.994 105 E CA 1.512 57.465 56.400 -0.745 0.000 0.801 105 E CB -0.031 29.166 29.700 -0.838 0.000 0.743 105 E HN 0.553 nan 8.360 nan 0.000 0.453 106 K N 0.159 120.412 120.400 -0.244 0.000 2.032 106 K HA -0.199 4.121 4.320 0.000 0.000 0.209 106 K C 2.416 178.975 176.600 -0.068 0.000 1.048 106 K CA 1.473 57.685 56.287 -0.124 0.000 0.927 106 K CB -0.223 32.214 32.500 -0.106 0.000 0.712 106 K HN 0.037 nan 8.250 nan 0.000 0.441 107 R N 0.090 120.550 120.500 -0.066 0.000 2.091 107 R HA -0.157 4.183 4.340 0.000 0.000 0.238 107 R C 1.902 178.147 176.300 -0.091 0.000 1.136 107 R CA 1.628 57.685 56.100 -0.073 0.000 0.959 107 R CB -0.161 30.103 30.300 -0.061 0.000 0.856 107 R HN 0.099 nan 8.270 nan 0.000 0.437 108 F N 0.489 120.369 119.950 -0.118 0.000 2.335 108 F HA 0.121 4.648 4.527 0.000 0.000 0.296 108 F C 2.155 178.004 175.800 0.082 0.000 1.091 108 F CA 0.846 58.823 58.000 -0.039 0.000 1.399 108 F CB 0.060 38.959 39.000 -0.169 0.000 1.067 108 F HN -0.084 nan 8.300 nan 0.000 0.520 109 K N 0.172 120.663 120.400 0.153 0.000 2.057 109 K HA -0.175 4.145 4.320 0.000 0.000 0.207 109 K C 1.407 178.037 176.600 0.051 0.000 1.049 109 K CA 1.622 57.966 56.287 0.094 0.000 0.931 109 K CB -0.290 32.218 32.500 0.014 0.000 0.714 109 K HN 0.123 nan 8.250 nan 0.000 0.440 110 D N 0.537 120.943 120.400 0.010 0.000 2.263 110 D HA -0.136 4.504 4.640 0.000 0.000 0.208 110 D C 1.517 177.804 176.300 -0.022 0.000 0.971 110 D CA 1.141 55.129 54.000 -0.020 0.000 0.867 110 D CB -0.002 40.771 40.800 -0.045 0.000 0.929 110 D HN 0.238 nan 8.370 nan 0.000 0.492 111 M N -1.158 118.446 119.600 0.007 0.000 2.595 111 M HA 0.121 4.601 4.480 0.000 0.000 0.248 111 M C 1.075 177.351 176.300 -0.040 0.000 1.119 111 M CA 0.656 55.959 55.300 0.005 0.000 1.079 111 M CB 0.665 33.309 32.600 0.072 0.000 1.472 111 M HN 0.135 nan 8.290 nan 0.000 0.501 112 G N -0.357 108.425 108.800 -0.030 0.000 2.154 112 G HA2 -0.226 3.734 3.960 0.000 0.000 0.186 112 G HA3 -0.226 3.734 3.960 0.000 0.000 0.186 112 G C -0.420 174.358 174.900 -0.202 0.000 1.000 112 G CA -0.720 44.303 45.100 -0.128 0.000 0.664 112 G HN 0.386 nan 8.290 nan 0.000 0.513 113 Y N 1.567 121.890 120.300 0.038 0.000 2.335 113 Y HA 0.351 4.902 4.550 0.000 0.000 0.331 113 Y C 1.533 177.459 175.900 0.045 0.000 1.094 113 Y CA -0.017 58.124 58.100 0.068 0.000 1.253 113 Y CB 0.850 39.380 38.460 0.116 0.000 1.203 113 Y HN 0.060 nan 8.280 nan 0.000 0.508 114 D N 2.370 122.884 120.400 0.189 0.000 2.123 114 D HA -0.047 4.593 4.640 0.000 0.000 0.200 114 D C 0.314 176.625 176.300 0.019 0.000 0.976 114 D CA 1.436 55.511 54.000 0.126 0.000 0.831 114 D CB 0.294 41.220 40.800 0.210 0.000 0.974 114 D HN 0.519 nan 8.370 nan 0.000 0.469 115 R N -0.331 120.134 120.500 -0.059 0.000 2.725 115 R HA 0.584 4.924 4.340 0.000 0.000 0.277 115 R C -1.235 174.864 176.300 -0.336 0.000 0.987 115 R CA -0.646 55.227 56.100 -0.379 0.000 0.901 115 R CB 3.117 32.912 30.300 -0.842 0.000 1.207 115 R HN -0.235 nan 8.270 nan 0.000 0.463 116 V N 2.808 122.446 119.914 -0.461 0.000 2.525 116 V HA 0.430 4.550 4.120 0.000 0.000 0.299 116 V C -1.350 174.593 176.094 -0.252 0.000 1.034 116 V CA -0.914 61.227 62.300 -0.264 0.000 0.863 116 V CB 1.427 33.155 31.823 -0.158 0.000 0.999 116 V HN 0.609 nan 8.190 nan 0.000 0.423 117 Y N 2.161 122.521 120.300 0.099 0.000 2.409 117 Y HA 0.768 5.318 4.550 0.000 0.000 0.339 117 Y C 0.634 176.452 175.900 -0.137 0.000 1.033 117 Y CA -0.546 57.571 58.100 0.028 0.000 1.094 117 Y CB 1.889 40.317 38.460 -0.054 0.000 1.210 117 Y HN 0.772 nan 8.280 nan 0.000 0.456 118 A N 3.968 126.457 122.820 -0.551 0.000 2.313 118 A HA 0.544 4.864 4.320 0.000 0.000 0.261 118 A C -2.560 174.744 177.584 -0.467 0.000 1.090 118 A CA -1.675 49.680 52.037 -1.137 0.000 0.807 118 A CB -0.272 17.749 19.000 -1.631 0.000 1.055 118 A HN 0.515 nan 8.150 nan 0.000 0.492 119 P HA 0.221 nan 4.420 nan 0.000 0.265 119 P C 0.901 178.092 177.300 -0.181 0.000 1.187 119 P CA 2.031 65.009 63.100 -0.204 0.000 0.766 119 P CB 0.445 32.049 31.700 -0.160 0.000 0.820 120 G N 1.458 110.185 108.800 -0.122 0.000 2.155 120 G HA2 -0.245 3.716 3.960 0.000 0.000 0.257 120 G HA3 -0.245 3.716 3.960 0.000 0.000 0.257 120 G C 0.295 175.138 174.900 -0.094 0.000 0.983 120 G CA 0.102 45.144 45.100 -0.096 0.000 0.676 120 G HN 0.594 nan 8.290 nan 0.000 0.528 121 T N 2.926 117.419 114.554 -0.103 0.000 2.829 121 T HA 0.409 4.759 4.350 0.000 0.000 0.293 121 T C -1.557 173.097 174.700 -0.077 0.000 0.970 121 T CA 0.028 62.077 62.100 -0.085 0.000 1.168 121 T CB 1.082 69.904 68.868 -0.076 0.000 0.911 121 T HN 0.241 nan 8.240 nan 0.000 0.535 122 P HA 0.210 nan 4.420 nan 0.000 0.271 122 P C -1.956 175.311 177.300 -0.055 0.000 1.216 122 P CA -1.632 61.441 63.100 -0.046 0.000 0.776 122 P CB 0.241 31.919 31.700 -0.036 0.000 0.881 123 P HA -0.199 nan 4.420 nan 0.000 0.217 123 P C 1.013 178.246 177.300 -0.112 0.000 1.148 123 P CA 1.426 64.519 63.100 -0.012 0.000 0.828 123 P CB 0.067 31.786 31.700 0.033 0.000 0.783 124 E N -0.948 119.194 120.200 -0.096 0.000 2.204 124 E HA -0.111 4.239 4.350 0.000 0.000 0.195 124 E C 1.932 178.493 176.600 -0.066 0.000 0.990 124 E CA 0.734 57.073 56.400 -0.101 0.000 0.821 124 E CB -1.131 28.535 29.700 -0.058 0.000 0.750 124 E HN 0.087 nan 8.360 nan 0.000 0.477 125 V N 0.088 119.975 119.914 -0.045 0.000 2.358 125 V HA -0.147 3.973 4.120 0.000 0.000 0.246 125 V C 2.220 178.333 176.094 0.032 0.000 1.047 125 V CA 1.959 64.263 62.300 0.007 0.000 1.035 125 V CB -0.954 30.887 31.823 0.029 0.000 0.658 125 V HN 0.429 nan 8.190 nan 0.000 0.452 126 G N -0.275 108.489 108.800 -0.060 0.000 2.408 126 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 126 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 126 G C 1.590 176.616 174.900 0.211 0.000 1.150 126 G CA 0.780 45.920 45.100 0.067 0.000 0.776 126 G HN 0.475 nan 8.290 nan 0.000 0.542 127 I N 1.332 121.837 120.570 -0.108 0.000 2.226 127 I HA -0.187 3.983 4.170 0.000 0.000 0.245 127 I C 3.260 179.421 176.117 0.074 0.000 1.100 127 I CA 1.044 62.221 61.300 -0.205 0.000 1.374 127 I CB -0.137 37.613 38.000 -0.417 0.000 1.057 127 I HN 0.242 nan 8.210 nan 0.000 0.413 128 A N 0.300 123.155 122.820 0.059 0.000 1.898 128 A HA -0.219 4.101 4.320 0.000 0.000 0.216 128 A C 1.956 179.633 177.584 0.153 0.000 1.181 128 A CA 1.924 54.016 52.037 0.091 0.000 0.620 128 A CB -0.536 18.500 19.000 0.059 0.000 0.819 128 A HN 0.330 nan 8.150 nan 0.000 0.442 129 D N -0.482 120.040 120.400 0.203 0.000 2.117 129 D HA -0.115 4.525 4.640 0.000 0.000 0.197 129 D C 1.793 178.297 176.300 0.340 0.000 0.987 129 D CA 1.080 55.232 54.000 0.254 0.000 0.829 129 D CB -0.320 40.655 40.800 0.291 0.000 0.961 129 D HN 0.332 nan 8.370 nan 0.000 0.460 130 L N 1.025 122.490 121.223 0.403 0.000 2.109 130 L HA -0.069 4.271 4.340 0.000 0.000 0.207 130 L C 1.921 178.976 176.870 0.307 0.000 1.086 130 L CA 1.587 56.634 54.840 0.344 0.000 0.760 130 L CB -0.172 42.000 42.059 0.188 0.000 0.910 130 L HN -0.152 nan 8.230 nan 0.000 0.437 131 K N -0.531 120.055 120.400 0.311 0.000 2.097 131 K HA -0.226 4.094 4.320 0.000 0.000 0.205 131 K C 2.090 178.789 176.600 0.166 0.000 1.050 131 K CA 1.591 58.025 56.287 0.243 0.000 0.938 131 K CB -0.126 32.476 32.500 0.169 0.000 0.718 131 K HN 0.277 nan 8.250 nan 0.000 0.442 132 K N 1.416 121.912 120.400 0.159 0.000 1.973 132 K HA -0.194 4.126 4.320 0.000 0.000 0.212 132 K C 1.425 178.104 176.600 0.131 0.000 1.047 132 K CA 2.179 58.541 56.287 0.125 0.000 0.937 132 K CB -0.073 32.497 32.500 0.117 0.000 0.721 132 K HN -0.062 nan 8.250 nan 0.000 0.440 133 D N 0.615 121.117 120.400 0.170 0.000 2.228 133 D HA -0.157 4.483 4.640 0.000 0.000 0.203 133 D C 1.552 177.931 176.300 0.133 0.000 0.988 133 D CA 1.058 55.156 54.000 0.163 0.000 0.864 133 D CB 0.050 40.992 40.800 0.236 0.000 0.928 133 D HN 0.308 nan 8.370 nan 0.000 0.469 134 L N 0.007 121.315 121.223 0.142 0.000 2.607 134 L HA 0.121 4.461 4.340 0.000 0.000 0.228 134 L C 0.022 176.947 176.870 0.092 0.000 1.123 134 L CA -0.098 54.814 54.840 0.120 0.000 0.890 134 L CB -0.015 42.139 42.059 0.159 0.000 1.103 134 L HN -0.054 nan 8.230 nan 0.000 0.468 135 N N 1.362 120.113 118.700 0.086 0.000 2.740 135 N HA -0.209 4.531 4.740 0.000 0.000 0.248 135 N C 0.606 176.145 175.510 0.049 0.000 1.062 135 N CA 1.257 54.344 53.050 0.062 0.000 0.704 135 N CB -1.191 37.325 38.487 0.049 0.000 0.968 135 N HN 0.570 nan 8.380 nan 0.000 0.547 136 I N -2.686 117.918 120.570 0.056 0.000 4.081 136 I HA 0.177 4.348 4.170 0.000 0.000 0.333 136 I C 1.086 177.213 176.117 0.017 0.000 1.413 136 I CA -0.435 60.881 61.300 0.026 0.000 1.110 136 I CB 0.367 38.375 38.000 0.012 0.000 1.082 136 I HN -0.020 nan 8.210 nan 0.000 0.402 137 E N 0.000 120.222 120.200 0.037 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.418 56.400 0.030 0.000 0.976 137 E CB 0.000 29.729 29.700 0.049 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440