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 1nhk_1_R DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 I N 1.731 122.289 120.570 -0.021 0.000 2.533 3 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 3 I C 0.413 176.510 176.117 -0.034 0.000 1.109 3 I CA 0.928 62.209 61.300 -0.032 0.000 1.412 3 I CB -0.299 37.674 38.000 -0.044 0.000 1.396 3 I HN 0.691 nan 8.210 nan 0.000 0.543 4 E N 6.533 126.711 120.200 -0.037 0.000 2.393 4 E HA 0.645 4.994 4.350 -0.001 0.000 0.265 4 E C -0.810 175.760 176.600 -0.051 0.000 0.941 4 E CA -1.063 55.316 56.400 -0.035 0.000 0.801 4 E CB 2.322 32.008 29.700 -0.023 0.000 1.313 4 E HN 0.407 nan 8.360 nan 0.000 0.435 5 R N 0.217 120.689 120.500 -0.047 0.000 2.686 5 R HA 0.586 4.925 4.340 -0.001 0.000 0.286 5 R C -0.928 175.349 176.300 -0.040 0.000 0.969 5 R CA -0.564 55.498 56.100 -0.062 0.000 0.898 5 R CB 2.342 32.600 30.300 -0.070 0.000 1.183 5 R HN 0.417 nan 8.270 nan 0.000 0.456 6 T N 1.622 116.144 114.554 -0.053 0.000 2.883 6 T HA 0.473 4.822 4.350 -0.001 0.000 0.301 6 T C -1.607 173.085 174.700 -0.014 0.000 1.158 6 T CA -0.661 61.427 62.100 -0.021 0.000 1.007 6 T CB 1.445 70.291 68.868 -0.037 0.000 1.186 6 T HN 0.337 nan 8.240 nan 0.000 0.499 7 L N 2.791 124.057 121.223 0.071 0.000 2.325 7 L HA 0.800 5.140 4.340 -0.001 0.000 0.279 7 L C -0.280 176.647 176.870 0.095 0.000 1.054 7 L CA 0.124 55.050 54.840 0.143 0.000 0.804 7 L CB 1.677 43.940 42.059 0.341 0.000 1.200 7 L HN 0.596 nan 8.230 nan 0.000 0.436 8 S N 5.116 120.854 115.700 0.063 0.000 2.538 8 S HA 0.730 5.199 4.470 -0.001 0.000 0.288 8 S C -0.965 173.703 174.600 0.113 0.000 1.108 8 S CA -0.638 57.581 58.200 0.032 0.000 0.971 8 S CB 0.789 63.875 63.200 -0.190 0.000 1.041 8 S HN 0.510 nan 8.310 nan 0.000 0.483 9 I N 4.777 125.452 120.570 0.176 0.000 2.466 9 I HA 0.447 4.616 4.170 -0.001 0.000 0.289 9 I C -0.705 175.478 176.117 0.111 0.000 1.026 9 I CA -0.717 60.639 61.300 0.093 0.000 1.078 9 I CB 1.934 39.964 38.000 0.050 0.000 1.249 9 I HN 0.566 nan 8.210 nan 0.000 0.429 10 I N 6.531 127.131 120.570 0.051 0.000 2.301 10 I HA 0.229 4.398 4.170 -0.001 0.000 0.292 10 I C 0.396 176.510 176.117 -0.005 0.000 1.046 10 I CA -0.569 60.761 61.300 0.050 0.000 1.282 10 I CB 0.515 38.530 38.000 0.025 0.000 1.409 10 I HN 0.500 nan 8.210 nan 0.000 0.484 11 K N 7.108 127.527 120.400 0.031 0.000 2.230 11 K HA 0.121 4.440 4.320 -0.001 0.000 0.253 11 K C -1.547 174.996 176.600 -0.094 0.000 1.008 11 K CA -1.178 55.087 56.287 -0.036 0.000 0.910 11 K CB 0.189 32.756 32.500 0.112 0.000 0.994 11 K HN 0.230 nan 8.250 nan 0.000 0.495 12 P HA -0.263 nan 4.420 nan 0.000 0.217 12 P C 0.646 177.942 177.300 -0.006 0.000 1.151 12 P CA 1.591 64.564 63.100 -0.213 0.000 0.849 12 P CB 0.027 31.472 31.700 -0.425 0.000 0.787 13 D N -1.142 119.368 120.400 0.183 0.000 2.218 13 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 13 D C 2.121 178.463 176.300 0.070 0.000 0.976 13 D CA 1.605 55.714 54.000 0.182 0.000 0.853 13 D CB -1.390 39.564 40.800 0.256 0.000 0.939 13 D HN 0.169 nan 8.370 nan 0.000 0.481 14 G N 0.729 109.550 108.800 0.036 0.000 2.402 14 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 14 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 14 G C 1.751 176.608 174.900 -0.073 0.000 1.162 14 G CA 0.645 45.719 45.100 -0.044 0.000 0.777 14 G HN 0.231 nan 8.290 nan 0.000 0.539 15 L N 0.513 121.703 121.223 -0.056 0.000 2.072 15 L HA 0.066 4.406 4.340 -0.001 0.000 0.205 15 L C 2.698 179.541 176.870 -0.045 0.000 1.079 15 L CA 1.374 56.178 54.840 -0.061 0.000 0.752 15 L CB -0.564 41.452 42.059 -0.072 0.000 0.906 15 L HN 0.249 nan 8.230 nan 0.000 0.436 16 E N -0.172 120.013 120.200 -0.025 0.000 2.204 16 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 16 E C 1.786 178.382 176.600 -0.006 0.000 0.990 16 E CA 0.990 57.385 56.400 -0.008 0.000 0.821 16 E CB -0.082 29.627 29.700 0.015 0.000 0.750 16 E HN 0.433 nan 8.360 nan 0.000 0.477 17 K N -0.464 119.928 120.400 -0.012 0.000 2.444 17 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 17 K C 0.850 177.431 176.600 -0.033 0.000 1.024 17 K CA 0.415 56.697 56.287 -0.010 0.000 1.077 17 K CB 0.582 33.084 32.500 0.002 0.000 0.833 17 K HN 0.187 nan 8.250 nan 0.000 0.517 18 G N 1.725 110.495 108.800 -0.050 0.000 2.246 18 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.273 18 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.273 18 G C 0.378 175.225 174.900 -0.089 0.000 1.055 18 G CA 0.434 45.502 45.100 -0.055 0.000 0.851 18 G HN 0.311 nan 8.290 nan 0.000 0.500 19 V N -2.702 117.115 119.914 -0.162 0.000 3.043 19 V HA 0.523 4.642 4.120 -0.001 0.000 0.357 19 V C 1.945 177.880 176.094 -0.266 0.000 1.372 19 V CA 0.406 62.542 62.300 -0.272 0.000 1.214 19 V CB -0.486 30.988 31.823 -0.580 0.000 1.224 19 V HN 0.346 nan 8.190 nan 0.000 0.507 20 I N 2.016 122.496 120.570 -0.150 0.000 2.151 20 I HA -0.132 4.038 4.170 -0.001 0.000 0.243 20 I C 2.719 178.791 176.117 -0.075 0.000 1.080 20 I CA 2.284 63.525 61.300 -0.098 0.000 1.339 20 I CB -0.719 37.250 38.000 -0.052 0.000 1.039 20 I HN 0.490 nan 8.210 nan 0.000 0.409 21 G N 0.864 109.628 108.800 -0.061 0.000 2.421 21 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 21 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 21 G C 1.733 176.610 174.900 -0.039 0.000 1.171 21 G CA 0.519 45.601 45.100 -0.030 0.000 0.775 21 G HN 0.173 nan 8.290 nan 0.000 0.543 22 K N 0.387 120.741 120.400 -0.076 0.000 2.063 22 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 22 K C 2.458 179.015 176.600 -0.073 0.000 1.048 22 K CA 0.812 57.075 56.287 -0.042 0.000 0.928 22 K CB -0.528 31.961 32.500 -0.019 0.000 0.713 22 K HN 0.421 nan 8.250 nan 0.000 0.442 23 I N 0.777 121.236 120.570 -0.185 0.000 2.202 23 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 23 I C 2.338 178.339 176.117 -0.194 0.000 1.091 23 I CA 1.029 62.205 61.300 -0.208 0.000 1.368 23 I CB -0.262 37.624 38.000 -0.190 0.000 1.058 23 I HN 0.027 nan 8.210 nan 0.000 0.410 24 I N 0.037 120.607 120.570 -0.002 0.000 2.264 24 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 24 I C 2.610 178.785 176.117 0.097 0.000 1.111 24 I CA 1.214 62.608 61.300 0.156 0.000 1.382 24 I CB -0.337 37.748 38.000 0.142 0.000 1.060 24 I HN 0.157 nan 8.210 nan 0.000 0.418 25 S N 0.344 116.056 115.700 0.020 0.000 2.382 25 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 25 S C 2.063 176.652 174.600 -0.020 0.000 1.027 25 S CA 0.983 59.194 58.200 0.018 0.000 0.991 25 S CB -0.187 63.019 63.200 0.010 0.000 0.823 25 S HN 0.320 nan 8.310 nan 0.000 0.469 26 R N 0.488 120.912 120.500 -0.126 0.000 2.091 26 R HA -0.060 4.280 4.340 -0.001 0.000 0.238 26 R C 1.828 178.032 176.300 -0.160 0.000 1.136 26 R CA 1.264 57.244 56.100 -0.200 0.000 0.959 26 R CB -1.022 29.057 30.300 -0.369 0.000 0.856 26 R HN 0.439 nan 8.270 nan 0.000 0.437 27 F N 1.113 121.102 119.950 0.065 0.000 2.128 27 F HA -0.031 4.496 4.527 -0.001 0.000 0.295 27 F C 2.402 178.247 175.800 0.076 0.000 1.100 27 F CA 0.796 58.836 58.000 0.066 0.000 1.260 27 F CB -0.814 38.225 39.000 0.066 0.000 1.009 27 F HN 0.056 nan 8.300 nan 0.000 0.476 28 E N 0.367 120.725 120.200 0.262 0.000 2.085 28 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 28 E C 2.061 178.711 176.600 0.082 0.000 0.994 28 E CA 1.578 58.094 56.400 0.193 0.000 0.801 28 E CB -0.417 29.375 29.700 0.154 0.000 0.743 28 E HN 0.626 nan 8.360 nan 0.000 0.453 29 E N 0.752 120.982 120.200 0.050 0.000 2.268 29 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 29 E C 1.452 178.069 176.600 0.028 0.000 0.995 29 E CA 0.797 57.203 56.400 0.010 0.000 0.836 29 E CB 0.058 29.758 29.700 -0.000 0.000 0.763 29 E HN -0.032 nan 8.360 nan 0.000 0.491 30 K N 0.026 120.470 120.400 0.074 0.000 2.374 30 K HA 0.108 4.428 4.320 -0.001 0.000 0.196 30 K C 0.954 177.614 176.600 0.101 0.000 1.023 30 K CA 0.626 56.963 56.287 0.084 0.000 1.103 30 K CB 1.017 33.583 32.500 0.111 0.000 0.848 30 K HN 0.378 nan 8.250 nan 0.000 0.528 31 G N 1.520 110.392 108.800 0.121 0.000 2.141 31 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.242 31 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.242 31 G C -0.030 174.978 174.900 0.181 0.000 0.982 31 G CA -0.208 44.990 45.100 0.163 0.000 0.662 31 G HN 0.234 nan 8.290 nan 0.000 0.527 32 L N 1.033 122.367 121.223 0.186 0.000 2.259 32 L HA 0.375 4.714 4.340 -0.001 0.000 0.288 32 L C 0.780 177.734 176.870 0.141 0.000 1.051 32 L CA -0.539 54.375 54.840 0.123 0.000 0.824 32 L CB 1.274 43.407 42.059 0.124 0.000 1.206 32 L HN 0.140 nan 8.230 nan 0.000 0.429 33 K N 5.831 126.258 120.400 0.045 0.000 2.312 33 K HA 0.311 4.631 4.320 -0.001 0.000 0.287 33 K C -2.405 174.162 176.600 -0.055 0.000 1.062 33 K CA -1.593 54.681 56.287 -0.022 0.000 0.934 33 K CB 1.057 33.319 32.500 -0.397 0.000 1.027 33 K HN 0.151 nan 8.250 nan 0.000 0.478 34 P HA -0.025 nan 4.420 nan 0.000 0.275 34 P C 0.154 177.496 177.300 0.070 0.000 1.276 34 P CA -0.261 62.864 63.100 0.042 0.000 0.782 34 P CB 0.840 32.612 31.700 0.120 0.000 0.851 35 V N 1.115 120.997 119.914 -0.052 0.000 3.578 35 V HA 0.685 4.804 4.120 -0.001 0.000 0.290 35 V C 0.459 176.508 176.094 -0.075 0.000 1.376 35 V CA 0.045 62.328 62.300 -0.027 0.000 1.083 35 V CB -0.534 31.201 31.823 -0.148 0.000 0.911 35 V HN 0.436 nan 8.190 nan 0.000 0.433 36 A N 0.503 123.218 122.820 -0.175 0.000 2.540 36 A HA 0.870 5.189 4.320 -0.001 0.000 0.297 36 A C -1.238 176.239 177.584 -0.178 0.000 1.056 36 A CA -0.432 51.427 52.037 -0.296 0.000 0.700 36 A CB 1.530 19.990 19.000 -0.900 0.000 1.280 36 A HN 0.338 nan 8.150 nan 0.000 0.398 37 I N 0.936 121.535 120.570 0.048 0.000 2.644 37 I HA 0.643 4.812 4.170 -0.001 0.000 0.291 37 I C -0.428 175.819 176.117 0.216 0.000 1.180 37 I CA -0.458 60.925 61.300 0.138 0.000 1.040 37 I CB 2.544 40.594 38.000 0.084 0.000 1.255 37 I HN 0.756 nan 8.210 nan 0.000 0.422 38 R N 5.566 126.185 120.500 0.198 0.000 2.523 38 R HA 0.479 4.818 4.340 -0.001 0.000 0.278 38 R C -2.070 174.221 176.300 -0.015 0.000 1.150 38 R CA -0.644 55.509 56.100 0.089 0.000 0.987 38 R CB 2.110 32.448 30.300 0.063 0.000 1.232 38 R HN 0.697 nan 8.270 nan 0.000 0.424 39 L N 3.825 125.033 121.223 -0.024 0.000 2.331 39 L HA 0.412 4.752 4.340 -0.001 0.000 0.278 39 L C -0.785 176.040 176.870 -0.075 0.000 1.106 39 L CA 0.239 55.045 54.840 -0.057 0.000 0.824 39 L CB 0.988 43.024 42.059 -0.038 0.000 1.142 39 L HN 0.758 nan 8.230 nan 0.000 0.443 40 Q N 3.031 122.765 119.800 -0.110 0.000 2.435 40 Q HA 0.264 4.603 4.340 -0.001 0.000 0.282 40 Q C -1.796 174.175 176.000 -0.049 0.000 1.020 40 Q CA -0.853 54.897 55.803 -0.087 0.000 0.820 40 Q CB 1.638 30.283 28.738 -0.156 0.000 1.436 40 Q HN 0.798 nan 8.270 nan 0.000 0.395 41 H N 3.597 122.609 119.070 -0.097 0.000 2.581 41 H HA 0.411 4.966 4.556 -0.001 0.000 0.308 41 H C -0.632 174.654 175.328 -0.069 0.000 1.040 41 H CA -0.642 55.356 56.048 -0.084 0.000 1.231 41 H CB 0.625 30.350 29.762 -0.060 0.000 1.396 41 H HN 0.513 nan 8.280 nan 0.000 0.467 42 L N 4.212 125.559 121.223 0.207 0.000 2.456 42 L HA 0.085 4.425 4.340 -0.001 0.000 0.272 42 L C 0.771 177.718 176.870 0.129 0.000 1.189 42 L CA -0.240 54.680 54.840 0.134 0.000 0.846 42 L CB 0.880 42.992 42.059 0.090 0.000 1.111 42 L HN 0.655 nan 8.230 nan 0.000 0.475 43 S N 1.117 116.858 115.700 0.068 0.000 2.672 43 S HA 0.130 4.600 4.470 -0.001 0.000 0.276 43 S C 0.607 175.248 174.600 0.068 0.000 1.207 43 S CA -0.675 57.541 58.200 0.026 0.000 1.002 43 S CB 1.695 64.898 63.200 0.006 0.000 0.998 43 S HN 0.728 nan 8.310 nan 0.000 0.542 44 Q N 0.833 120.664 119.800 0.052 0.000 2.096 44 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 44 Q C 2.157 178.217 176.000 0.100 0.000 0.982 44 Q CA 1.800 57.645 55.803 0.069 0.000 0.850 44 Q CB -0.771 27.999 28.738 0.053 0.000 0.901 44 Q HN 0.947 nan 8.270 nan 0.000 0.422 45 A N 0.344 123.219 122.820 0.091 0.000 1.933 45 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 45 A C 1.924 179.604 177.584 0.160 0.000 1.175 45 A CA 1.603 53.706 52.037 0.111 0.000 0.628 45 A CB -0.488 18.555 19.000 0.073 0.000 0.814 45 A HN 0.546 nan 8.150 nan 0.000 0.444 46 Q N -0.692 119.204 119.800 0.160 0.000 2.046 46 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 46 Q C 2.461 178.657 176.000 0.326 0.000 0.975 46 Q CA 1.349 57.300 55.803 0.248 0.000 0.836 46 Q CB -0.368 28.501 28.738 0.218 0.000 0.896 46 Q HN 0.676 nan 8.270 nan 0.000 0.428 47 A N 1.371 124.341 122.820 0.250 0.000 1.902 47 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 47 A C 1.847 179.616 177.584 0.308 0.000 1.181 47 A CA 1.466 53.668 52.037 0.275 0.000 0.623 47 A CB -0.407 18.714 19.000 0.201 0.000 0.818 47 A HN 0.322 nan 8.150 nan 0.000 0.443 48 E N -0.693 119.656 120.200 0.248 0.000 2.077 48 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 48 E C 2.125 178.931 176.600 0.343 0.000 0.989 48 E CA 0.838 57.448 56.400 0.349 0.000 0.800 48 E CB -0.361 29.535 29.700 0.326 0.000 0.746 48 E HN 0.613 nan 8.360 nan 0.000 0.452 49 G N 0.728 109.677 108.800 0.248 0.000 2.408 49 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 49 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 49 G C 1.348 176.187 174.900 -0.101 0.000 1.150 49 G CA 0.256 45.451 45.100 0.159 0.000 0.776 49 G HN 0.205 nan 8.290 nan 0.000 0.542 50 F N 0.314 120.046 119.950 -0.363 0.000 2.146 50 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 50 F C 1.418 176.963 175.800 -0.425 0.000 1.096 50 F CA 0.630 58.183 58.000 -0.745 0.000 1.275 50 F CB 0.147 38.745 39.000 -0.669 0.000 1.008 50 F HN 0.139 nan 8.300 nan 0.000 0.480 51 Y N 0.105 120.452 120.300 0.079 0.000 2.683 51 Y HA 0.436 4.985 4.550 -0.001 0.000 0.297 51 Y C 1.784 177.865 175.900 0.303 0.000 1.147 51 Y CA -0.200 58.013 58.100 0.188 0.000 1.274 51 Y CB -0.922 37.755 38.460 0.362 0.000 1.143 51 Y HN 0.141 nan 8.280 nan 0.000 0.527 52 A N -0.365 122.568 122.820 0.189 0.000 1.917 52 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 52 A C 2.296 179.836 177.584 -0.073 0.000 1.182 52 A CA 2.203 54.274 52.037 0.057 0.000 0.633 52 A CB -0.952 18.028 19.000 -0.034 0.000 0.819 52 A HN 0.288 nan 8.150 nan 0.000 0.448 53 V N -0.438 119.401 119.914 -0.125 0.000 2.546 53 V HA -0.278 3.841 4.120 -0.001 0.000 0.254 53 V C 1.737 177.659 176.094 -0.287 0.000 1.076 53 V CA 2.316 64.469 62.300 -0.245 0.000 1.087 53 V CB -1.146 30.472 31.823 -0.342 0.000 0.674 53 V HN 0.793 nan 8.190 nan 0.000 0.470 54 H N -0.550 118.549 119.070 0.047 0.000 2.520 54 H HA 0.102 4.657 4.556 -0.000 0.000 0.284 54 H C 1.939 177.105 175.328 -0.271 0.000 1.037 54 H CA 0.149 56.197 56.048 -0.001 0.000 1.168 54 H CB 0.059 29.941 29.762 0.200 0.000 1.497 54 H HN 0.532 nan 8.280 nan 0.000 0.547 55 K N 0.408 120.478 120.400 -0.550 0.000 2.209 55 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 55 K C 1.693 177.924 176.600 -0.617 0.000 1.048 55 K CA 1.376 56.917 56.287 -1.244 0.000 0.940 55 K CB 0.057 31.952 32.500 -1.009 0.000 0.729 55 K HN 0.181 nan 8.250 nan 0.000 0.451 56 A N 1.091 123.705 122.820 -0.342 0.000 2.302 56 A HA 0.174 4.493 4.320 -0.001 0.000 0.219 56 A C 0.217 177.689 177.584 -0.187 0.000 1.243 56 A CA -0.315 51.593 52.037 -0.215 0.000 0.856 56 A CB -0.144 18.767 19.000 -0.149 0.000 0.893 56 A HN 0.097 nan 8.150 nan 0.000 0.491 57 R N 0.301 120.645 120.500 -0.261 0.000 2.457 57 R HA 0.392 4.731 4.340 -0.001 0.000 0.284 57 R C -1.629 174.457 176.300 -0.356 0.000 1.024 57 R CA -2.249 53.618 56.100 -0.387 0.000 1.025 57 R CB 0.644 30.444 30.300 -0.833 0.000 1.063 57 R HN 0.057 nan 8.270 nan 0.000 0.493 58 P HA -0.085 nan 4.420 nan 0.000 0.229 58 P C 0.428 177.721 177.300 -0.011 0.000 1.160 58 P CA 1.017 64.073 63.100 -0.073 0.000 0.777 58 P CB 0.106 31.822 31.700 0.026 0.000 0.814 59 F N -3.713 116.282 119.950 0.076 0.000 2.776 59 F HA 0.272 4.799 4.527 -0.002 0.000 0.300 59 F C 1.937 177.775 175.800 0.063 0.000 1.116 59 F CA -0.939 57.086 58.000 0.040 0.000 1.375 59 F CB -1.555 37.436 39.000 -0.015 0.000 1.109 59 F HN -0.289 nan 8.300 nan 0.000 0.585 60 F N 2.241 122.016 119.950 -0.292 0.000 2.063 60 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 60 F C 2.495 178.304 175.800 0.015 0.000 1.105 60 F CA 2.311 60.237 58.000 -0.123 0.000 1.215 60 F CB -0.417 38.492 39.000 -0.152 0.000 0.972 60 F HN -0.014 nan 8.300 nan 0.000 0.483 61 K N 0.121 120.589 120.400 0.113 0.000 2.063 61 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 61 K C 1.875 178.465 176.600 -0.016 0.000 1.048 61 K CA 1.984 58.291 56.287 0.035 0.000 0.928 61 K CB -0.316 32.247 32.500 0.106 0.000 0.713 61 K HN 0.402 nan 8.250 nan 0.000 0.442 62 D N 0.494 120.917 120.400 0.037 0.000 2.183 62 D HA -0.150 4.489 4.640 -0.001 0.000 0.203 62 D C 1.927 178.256 176.300 0.048 0.000 0.969 62 D CA 0.686 54.715 54.000 0.050 0.000 0.842 62 D CB 0.002 40.842 40.800 0.067 0.000 0.957 62 D HN 0.110 nan 8.370 nan 0.000 0.484 63 L N 1.393 122.621 121.223 0.010 0.000 1.989 63 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 63 L C 2.328 179.158 176.870 -0.067 0.000 1.071 63 L CA 1.494 56.312 54.840 -0.038 0.000 0.749 63 L CB -0.678 41.288 42.059 -0.156 0.000 0.890 63 L HN -0.164 nan 8.230 nan 0.000 0.431 64 V N -0.312 119.480 119.914 -0.203 0.000 2.295 64 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 64 V C 2.719 178.802 176.094 -0.018 0.000 1.049 64 V CA 1.808 64.023 62.300 -0.142 0.000 1.024 64 V CB -0.785 30.873 31.823 -0.273 0.000 0.648 64 V HN 0.533 nan 8.190 nan 0.000 0.447 65 Q N -0.992 118.815 119.800 0.012 0.000 2.084 65 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 65 Q C 2.122 178.188 176.000 0.110 0.000 0.978 65 Q CA 1.817 57.657 55.803 0.061 0.000 0.844 65 Q CB -0.561 28.217 28.738 0.067 0.000 0.898 65 Q HN 0.680 nan 8.270 nan 0.000 0.426 66 F N 0.787 120.727 119.950 -0.017 0.000 2.146 66 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 66 F C 1.845 177.644 175.800 -0.001 0.000 1.096 66 F CA 1.015 59.008 58.000 -0.012 0.000 1.275 66 F CB -0.152 38.833 39.000 -0.025 0.000 1.008 66 F HN -0.017 nan 8.300 nan 0.000 0.480 67 M N 0.692 120.178 119.600 -0.190 0.000 2.549 67 M HA -0.013 4.467 4.480 -0.001 0.000 0.260 67 M C 1.791 177.999 176.300 -0.154 0.000 1.076 67 M CA 1.113 56.269 55.300 -0.240 0.000 1.090 67 M CB -1.304 31.310 32.600 0.024 0.000 1.418 67 M HN 0.455 nan 8.290 nan 0.000 0.486 68 I N -3.224 117.308 120.570 -0.063 0.000 4.154 68 I HA 0.158 4.328 4.170 -0.001 0.000 0.334 68 I C 1.699 177.872 176.117 0.093 0.000 1.371 68 I CA 0.192 61.530 61.300 0.063 0.000 1.110 68 I CB -0.284 37.780 38.000 0.107 0.000 1.085 68 I HN 0.043 nan 8.210 nan 0.000 0.398 69 S N 0.681 116.350 115.700 -0.052 0.000 2.481 69 S HA 0.326 4.795 4.470 -0.001 0.000 0.231 69 S C 0.980 175.509 174.600 -0.118 0.000 0.996 69 S CA 0.500 58.690 58.200 -0.018 0.000 0.942 69 S CB -0.297 62.923 63.200 0.033 0.000 0.768 69 S HN 0.658 nan 8.310 nan 0.000 0.520 70 G N 0.675 109.268 108.800 -0.346 0.000 2.600 70 G HA2 0.571 4.530 3.960 -0.001 0.000 0.293 70 G HA3 0.571 4.530 3.960 -0.001 0.000 0.293 70 G C -3.501 170.970 174.900 -0.715 0.000 1.408 70 G CA -1.286 43.524 45.100 -0.484 0.000 0.782 70 G HN 0.081 nan 8.290 nan 0.000 0.482 71 P HA 0.465 nan 4.420 nan 0.000 0.274 71 P C -0.101 177.034 177.300 -0.275 0.000 1.246 71 P CA -0.214 62.645 63.100 -0.401 0.000 0.795 71 P CB 1.632 33.200 31.700 -0.220 0.000 1.006 72 V N -1.912 117.868 119.914 -0.224 0.000 3.141 72 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 72 V C -0.675 175.324 176.094 -0.158 0.000 1.157 72 V CA -1.067 61.116 62.300 -0.194 0.000 1.041 72 V CB 1.954 33.638 31.823 -0.231 0.000 1.071 72 V HN 0.209 nan 8.190 nan 0.000 0.441 73 V N 3.083 122.927 119.914 -0.116 0.000 2.357 73 V HA 0.464 4.583 4.120 -0.001 0.000 0.284 73 V C -0.107 175.942 176.094 -0.075 0.000 1.018 73 V CA -0.338 61.917 62.300 -0.075 0.000 0.841 73 V CB 1.049 32.858 31.823 -0.023 0.000 0.991 73 V HN 0.750 nan 8.190 nan 0.000 0.437 74 L N 6.407 127.571 121.223 -0.098 0.000 2.312 74 L HA 0.656 4.995 4.340 -0.001 0.000 0.281 74 L C -0.079 176.913 176.870 0.204 0.000 1.070 74 L CA 0.072 54.877 54.840 -0.059 0.000 0.805 74 L CB 1.052 42.922 42.059 -0.315 0.000 1.174 74 L HN 0.512 nan 8.230 nan 0.000 0.434 75 M N 2.841 122.548 119.600 0.179 0.000 2.531 75 M HA 0.497 4.976 4.480 -0.001 0.000 0.286 75 M C -1.347 174.911 176.300 -0.070 0.000 1.232 75 M CA -0.752 54.578 55.300 0.051 0.000 0.877 75 M CB 2.945 35.540 32.600 -0.008 0.000 1.726 75 M HN 0.135 nan 8.290 nan 0.000 0.463 76 V N 3.328 123.078 119.914 -0.273 0.000 2.448 76 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 76 V C -0.573 175.392 176.094 -0.215 0.000 1.025 76 V CA -0.604 61.536 62.300 -0.265 0.000 0.859 76 V CB 1.807 33.378 31.823 -0.420 0.000 0.988 76 V HN 0.653 nan 8.190 nan 0.000 0.431 77 L N 4.299 125.403 121.223 -0.197 0.000 2.325 77 L HA 0.674 5.013 4.340 -0.001 0.000 0.278 77 L C -0.065 176.713 176.870 -0.154 0.000 1.023 77 L CA -0.313 54.407 54.840 -0.200 0.000 0.811 77 L CB 1.842 43.719 42.059 -0.303 0.000 1.249 77 L HN 0.662 nan 8.230 nan 0.000 0.431 78 E N 1.446 121.560 120.200 -0.144 0.000 2.248 78 E HA 0.755 5.104 4.350 -0.001 0.000 0.267 78 E C -0.804 175.734 176.600 -0.103 0.000 0.877 78 E CA -0.535 55.785 56.400 -0.133 0.000 0.759 78 E CB 2.352 31.944 29.700 -0.180 0.000 1.182 78 E HN 0.742 nan 8.360 nan 0.000 0.418 79 G N 2.469 111.226 108.800 -0.072 0.000 2.316 79 G HA2 0.045 4.004 3.960 -0.001 0.000 0.296 79 G HA3 0.045 4.004 3.960 -0.001 0.000 0.296 79 G C -1.339 173.547 174.900 -0.023 0.000 1.399 79 G CA -0.892 44.185 45.100 -0.038 0.000 0.833 79 G HN 0.409 nan 8.290 nan 0.000 0.565 80 E N 1.663 121.859 120.200 -0.006 0.000 2.415 80 E HA 0.087 4.436 4.350 -0.001 0.000 0.260 80 E C 0.453 177.055 176.600 0.004 0.000 1.016 80 E CA 0.095 56.495 56.400 -0.001 0.000 0.924 80 E CB 0.198 29.903 29.700 0.008 0.000 0.961 80 E HN 0.534 nan 8.360 nan 0.000 0.459 81 N N 1.827 120.527 118.700 -0.000 0.000 2.727 81 N HA -0.284 4.455 4.740 -0.001 0.000 0.249 81 N C 0.782 176.295 175.510 0.005 0.000 1.048 81 N CA 0.666 53.719 53.050 0.004 0.000 0.714 81 N CB -0.910 37.583 38.487 0.010 0.000 0.959 81 N HN 0.587 nan 8.380 nan 0.000 0.544 82 A N 0.012 122.829 122.820 -0.006 0.000 1.908 82 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 82 A C 2.230 179.807 177.584 -0.012 0.000 1.181 82 A CA 2.002 54.031 52.037 -0.013 0.000 0.627 82 A CB -0.332 18.644 19.000 -0.040 0.000 0.818 82 A HN 0.239 nan 8.150 nan 0.000 0.445 83 V N -0.431 119.478 119.914 -0.009 0.000 2.287 83 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 83 V C 2.490 178.590 176.094 0.009 0.000 1.053 83 V CA 2.105 64.403 62.300 -0.003 0.000 1.027 83 V CB -0.805 31.020 31.823 0.003 0.000 0.646 83 V HN 0.598 nan 8.190 nan 0.000 0.447 84 L N 0.667 121.899 121.223 0.015 0.000 2.072 84 L HA 0.050 4.389 4.340 -0.001 0.000 0.205 84 L C 2.447 179.339 176.870 0.036 0.000 1.079 84 L CA 2.209 57.063 54.840 0.024 0.000 0.752 84 L CB -1.057 41.014 42.059 0.021 0.000 0.906 84 L HN 0.206 nan 8.230 nan 0.000 0.436 85 A N -0.437 122.406 122.820 0.038 0.000 1.908 85 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 85 A C 2.277 179.917 177.584 0.093 0.000 1.181 85 A CA 2.061 54.134 52.037 0.060 0.000 0.627 85 A CB -1.127 17.909 19.000 0.059 0.000 0.818 85 A HN 0.711 nan 8.150 nan 0.000 0.445 86 N N -0.715 118.031 118.700 0.076 0.000 2.069 86 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 86 N C 2.006 177.592 175.510 0.127 0.000 1.031 86 N CA 1.340 54.455 53.050 0.109 0.000 0.852 86 N CB -0.125 38.357 38.487 -0.008 0.000 1.018 86 N HN 0.496 nan 8.380 nan 0.000 0.423 87 R N 0.345 120.887 120.500 0.071 0.000 2.096 87 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 87 R C 1.526 177.868 176.300 0.070 0.000 1.127 87 R CA 1.413 57.550 56.100 0.063 0.000 0.968 87 R CB -0.090 30.234 30.300 0.041 0.000 0.861 87 R HN 0.339 nan 8.270 nan 0.000 0.440 88 D N 0.567 121.008 120.400 0.069 0.000 2.097 88 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 88 D C 1.880 178.220 176.300 0.066 0.000 0.984 88 D CA 1.133 55.167 54.000 0.058 0.000 0.826 88 D CB -0.107 40.724 40.800 0.051 0.000 0.973 88 D HN 0.205 nan 8.370 nan 0.000 0.460 89 I N 0.401 121.032 120.570 0.101 0.000 2.315 89 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 89 I C 2.460 178.627 176.117 0.084 0.000 1.117 89 I CA 0.781 62.138 61.300 0.094 0.000 1.404 89 I CB -0.166 37.932 38.000 0.164 0.000 1.071 89 I HN -0.039 nan 8.210 nan 0.000 0.419 90 M N 0.168 119.848 119.600 0.134 0.000 2.132 90 M HA 0.067 4.547 4.480 -0.001 0.000 0.263 90 M C 1.261 177.606 176.300 0.075 0.000 1.065 90 M CA 1.168 56.542 55.300 0.123 0.000 1.122 90 M CB -0.468 32.217 32.600 0.141 0.000 1.365 90 M HN 0.453 nan 8.290 nan 0.000 0.411 91 G N 0.124 108.960 108.800 0.059 0.000 2.757 91 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.638 91 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.638 91 G C -0.435 174.487 174.900 0.036 0.000 1.344 91 G CA -0.655 44.467 45.100 0.036 0.000 0.855 91 G HN 0.726 nan 8.290 nan 0.000 0.537 92 A N -0.443 122.390 122.820 0.022 0.000 2.531 92 A HA 0.532 4.852 4.320 -0.001 0.000 0.236 92 A C 1.853 179.449 177.584 0.019 0.000 1.062 92 A CA 1.586 53.634 52.037 0.019 0.000 0.760 92 A CB -0.065 18.940 19.000 0.008 0.000 0.995 92 A HN 1.794 nan 8.150 nan 0.000 0.501 93 T N 1.316 115.880 114.554 0.018 0.000 2.737 93 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 93 T C 1.096 175.786 174.700 -0.017 0.000 1.040 93 T CA 1.800 63.906 62.100 0.010 0.000 1.142 93 T CB -0.299 68.570 68.868 0.001 0.000 0.861 93 T HN 0.703 nan 8.240 nan 0.000 0.456 94 N N 1.552 120.237 118.700 -0.025 0.000 2.420 94 N HA 0.154 4.893 4.740 -0.001 0.000 0.249 94 N C -2.236 173.260 175.510 -0.022 0.000 1.033 94 N CA -2.363 50.665 53.050 -0.037 0.000 0.944 94 N CB 1.739 40.201 38.487 -0.040 0.000 1.113 94 N HN -0.052 nan 8.380 nan 0.000 0.502 95 P HA -0.160 nan 4.420 nan 0.000 0.217 95 P C 0.799 178.087 177.300 -0.020 0.000 1.148 95 P CA 1.423 64.515 63.100 -0.014 0.000 0.834 95 P CB 0.248 31.939 31.700 -0.014 0.000 0.783 96 A N -0.402 122.403 122.820 -0.025 0.000 1.933 96 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 96 A C 2.080 179.652 177.584 -0.020 0.000 1.175 96 A CA 1.615 53.638 52.037 -0.024 0.000 0.628 96 A CB -1.206 17.779 19.000 -0.025 0.000 0.814 96 A HN 0.257 nan 8.150 nan 0.000 0.444 97 Q N -0.479 119.311 119.800 -0.017 0.000 2.425 97 Q HA 0.346 4.685 4.340 -0.001 0.000 0.204 97 Q C 0.690 176.685 176.000 -0.009 0.000 0.933 97 Q CA 0.067 55.863 55.803 -0.012 0.000 0.939 97 Q CB -0.101 28.631 28.738 -0.009 0.000 1.044 97 Q HN 0.621 nan 8.270 nan 0.000 0.513 98 A N 1.162 123.976 122.820 -0.011 0.000 2.477 98 A HA 0.483 4.802 4.320 -0.001 0.000 0.246 98 A C 0.242 177.817 177.584 -0.015 0.000 1.078 98 A CA -0.073 51.959 52.037 -0.009 0.000 0.770 98 A CB 0.191 19.187 19.000 -0.007 0.000 1.011 98 A HN 0.335 nan 8.150 nan 0.000 0.494 99 A N 2.195 125.009 122.820 -0.011 0.000 2.346 99 A HA 0.513 4.833 4.320 -0.001 0.000 0.252 99 A C 0.476 178.043 177.584 -0.028 0.000 1.089 99 A CA -0.071 51.957 52.037 -0.016 0.000 0.797 99 A CB -0.151 18.843 19.000 -0.009 0.000 1.047 99 A HN 1.048 nan 8.150 nan 0.000 0.494 100 E N 0.186 120.367 120.200 -0.032 0.000 2.413 100 E HA 0.399 4.749 4.350 -0.001 0.000 0.263 100 E C 0.921 177.491 176.600 -0.050 0.000 1.015 100 E CA 0.239 56.612 56.400 -0.045 0.000 0.916 100 E CB -0.121 29.555 29.700 -0.040 0.000 0.947 100 E HN 1.888 nan 8.360 nan 0.000 0.440 101 G N 1.885 110.640 108.800 -0.074 0.000 2.184 101 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 101 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 101 G C 0.454 175.309 174.900 -0.075 0.000 0.975 101 G CA 0.616 45.669 45.100 -0.079 0.000 0.642 101 G HN 1.152 nan 8.290 nan 0.000 0.536 102 T N -1.472 113.044 114.554 -0.063 0.000 2.849 102 T HA 0.686 5.035 4.350 -0.001 0.000 0.284 102 T C 1.751 176.420 174.700 -0.051 0.000 1.004 102 T CA -0.166 61.912 62.100 -0.037 0.000 1.021 102 T CB 1.527 70.390 68.868 -0.009 0.000 1.013 102 T HN 0.174 nan 8.240 nan 0.000 0.527 103 I N 0.523 121.098 120.570 0.008 0.000 2.163 103 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 103 I C 3.065 179.253 176.117 0.117 0.000 1.085 103 I CA 1.392 62.758 61.300 0.110 0.000 1.347 103 I CB -0.318 37.765 38.000 0.139 0.000 1.044 103 I HN 0.671 nan 8.210 nan 0.000 0.408 104 R N 0.465 121.011 120.500 0.077 0.000 2.115 104 R HA -0.190 4.149 4.340 -0.001 0.000 0.230 104 R C 2.265 178.569 176.300 0.006 0.000 1.111 104 R CA 1.128 57.267 56.100 0.064 0.000 0.976 104 R CB -0.226 30.106 30.300 0.054 0.000 0.870 104 R HN 0.109 nan 8.270 nan 0.000 0.445 105 K N 0.914 121.291 120.400 -0.038 0.000 2.103 105 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 105 K C 1.054 177.570 176.600 -0.140 0.000 1.052 105 K CA 1.663 57.907 56.287 -0.072 0.000 0.945 105 K CB 0.040 32.497 32.500 -0.072 0.000 0.722 105 K HN 0.012 nan 8.250 nan 0.000 0.443 106 D N -1.217 119.028 120.400 -0.259 0.000 2.249 106 D HA 0.004 4.643 4.640 -0.001 0.000 0.205 106 D C 0.876 176.818 176.300 -0.598 0.000 0.962 106 D CA 0.888 54.576 54.000 -0.519 0.000 0.860 106 D CB 0.170 40.460 40.800 -0.850 0.000 0.955 106 D HN 0.241 nan 8.370 nan 0.000 0.505 107 F N 0.338 120.279 119.950 -0.015 0.000 2.747 107 F HA 0.393 4.919 4.527 -0.001 0.000 0.305 107 F C 1.060 176.859 175.800 -0.001 0.000 1.065 107 F CA -0.650 57.345 58.000 -0.007 0.000 1.230 107 F CB -0.350 38.647 39.000 -0.005 0.000 1.027 107 F HN -0.246 nan 8.300 nan 0.000 0.607 108 A N 0.593 123.510 122.820 0.161 0.000 2.386 108 A HA 0.438 4.758 4.320 -0.001 0.000 0.248 108 A C 1.302 178.910 177.584 0.040 0.000 1.082 108 A CA 0.635 52.728 52.037 0.093 0.000 0.789 108 A CB 0.051 19.091 19.000 0.067 0.000 1.025 108 A HN 0.369 nan 8.150 nan 0.000 0.490 109 T N -1.669 112.892 114.554 0.012 0.000 3.046 109 T HA 0.330 4.679 4.350 -0.001 0.000 0.242 109 T C 0.777 175.451 174.700 -0.043 0.000 1.018 109 T CA 0.883 62.973 62.100 -0.016 0.000 1.131 109 T CB -0.452 68.401 68.868 -0.025 0.000 0.904 109 T HN 1.564 nan 8.240 nan 0.000 0.459 110 S N -0.647 115.013 115.700 -0.067 0.000 2.688 110 S HA 0.558 5.028 4.470 -0.001 0.000 0.275 110 S C 0.643 175.184 174.600 -0.098 0.000 1.175 110 S CA -0.685 57.464 58.200 -0.086 0.000 0.818 110 S CB 0.999 64.130 63.200 -0.114 0.000 1.157 110 S HN 0.156 nan 8.310 nan 0.000 0.482 111 I N 1.185 121.689 120.570 -0.111 0.000 2.394 111 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 111 I C 1.835 177.851 176.117 -0.168 0.000 1.136 111 I CA 2.117 63.340 61.300 -0.129 0.000 1.425 111 I CB -0.284 37.624 38.000 -0.153 0.000 1.079 111 I HN 0.825 nan 8.210 nan 0.000 0.425 112 D N 0.494 120.771 120.400 -0.206 0.000 2.162 112 D HA -0.162 4.477 4.640 -0.001 0.000 0.205 112 D C 0.687 176.760 176.300 -0.378 0.000 0.964 112 D CA 0.656 54.496 54.000 -0.267 0.000 0.847 112 D CB -0.233 40.400 40.800 -0.278 0.000 0.988 112 D HN 0.320 nan 8.370 nan 0.000 0.480 113 K N 1.657 121.825 120.400 -0.386 0.000 2.403 113 K HA 0.118 4.437 4.320 -0.001 0.000 0.235 113 K C 0.141 176.697 176.600 -0.073 0.000 1.142 113 K CA -0.282 55.774 56.287 -0.386 0.000 1.114 113 K CB 0.225 32.473 32.500 -0.418 0.000 1.777 113 K HN 0.112 nan 8.250 nan 0.000 0.424 114 N N 0.675 119.389 118.700 0.023 0.000 2.295 114 N HA -0.029 4.710 4.740 -0.001 0.000 0.221 114 N C 0.079 175.671 175.510 0.136 0.000 1.129 114 N CA -0.086 53.005 53.050 0.068 0.000 0.836 114 N CB 0.217 38.728 38.487 0.041 0.000 1.040 114 N HN 0.251 nan 8.380 nan 0.000 0.494 115 T N -2.257 112.402 114.554 0.175 0.000 11.377 115 T HA -0.244 4.106 4.350 -0.001 0.000 0.415 115 T C 0.334 175.133 174.700 0.164 0.000 1.474 115 T CA 2.027 64.227 62.100 0.166 0.000 2.441 115 T CB -1.869 67.089 68.868 0.150 0.000 2.870 115 T HN 0.611 nan 8.240 nan 0.000 0.977 116 V N -0.821 119.206 119.914 0.188 0.000 3.159 116 V HA 0.898 5.018 4.120 -0.001 0.000 0.308 116 V C -0.813 175.437 176.094 0.261 0.000 1.190 116 V CA -1.042 61.386 62.300 0.214 0.000 1.037 116 V CB 2.349 34.307 31.823 0.225 0.000 1.060 116 V HN 0.648 nan 8.190 nan 0.000 0.437 117 H N 0.214 119.404 119.070 0.201 0.000 2.768 117 H HA 0.884 5.440 4.556 -0.001 0.000 0.371 117 H C -0.351 175.103 175.328 0.210 0.000 1.151 117 H CA 0.336 56.529 56.048 0.242 0.000 1.165 117 H CB 2.209 32.169 29.762 0.330 0.000 1.722 117 H HN 1.335 nan 8.280 nan 0.000 0.543 118 G N 1.750 110.119 108.800 -0.718 0.000 2.682 118 G HA2 0.405 4.364 3.960 -0.001 0.000 0.300 118 G HA3 0.405 4.364 3.960 -0.001 0.000 0.300 118 G C -1.154 173.451 174.900 -0.491 0.000 1.391 118 G CA -0.871 43.982 45.100 -0.412 0.000 0.990 118 G HN 0.691 nan 8.290 nan 0.000 0.501 119 S N 0.398 116.010 115.700 -0.148 0.000 2.552 119 S HA 0.093 4.562 4.470 -0.001 0.000 0.289 119 S C 1.130 175.732 174.600 0.004 0.000 1.304 119 S CA 0.480 58.696 58.200 0.028 0.000 1.063 119 S CB 1.158 64.415 63.200 0.094 0.000 0.848 119 S HN 0.812 nan 8.310 nan 0.000 0.499 120 D N 0.390 120.820 120.400 0.049 0.000 2.347 120 D HA 0.035 4.675 4.640 -0.001 0.000 0.213 120 D C 0.616 176.936 176.300 0.034 0.000 0.985 120 D CA 0.296 54.324 54.000 0.045 0.000 0.879 120 D CB 0.020 40.866 40.800 0.077 0.000 0.919 120 D HN 0.433 nan 8.370 nan 0.000 0.526 121 S N -1.751 113.967 115.700 0.030 0.000 2.615 121 S HA 0.329 4.798 4.470 -0.001 0.000 0.269 121 S C 0.275 174.886 174.600 0.019 0.000 1.161 121 S CA -0.881 57.331 58.200 0.021 0.000 0.817 121 S CB 1.081 64.291 63.200 0.017 0.000 1.131 121 S HN -0.025 nan 8.310 nan 0.000 0.467 122 L N 1.351 122.581 121.223 0.013 0.000 2.093 122 L HA 0.137 4.477 4.340 -0.001 0.000 0.208 122 L C 2.398 179.275 176.870 0.012 0.000 1.085 122 L CA 1.948 56.794 54.840 0.011 0.000 0.755 122 L CB -1.061 41.002 42.059 0.006 0.000 0.904 122 L HN 0.910 nan 8.230 nan 0.000 0.435 123 E N -0.664 119.540 120.200 0.007 0.000 2.077 123 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 123 E C 1.813 178.414 176.600 0.003 0.000 0.989 123 E CA 1.282 57.684 56.400 0.003 0.000 0.800 123 E CB -0.140 29.558 29.700 -0.004 0.000 0.746 123 E HN 0.524 nan 8.360 nan 0.000 0.452 124 N N 0.611 119.313 118.700 0.004 0.000 2.188 124 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 124 N C 1.630 177.159 175.510 0.033 0.000 1.018 124 N CA 1.110 54.160 53.050 -0.001 0.000 0.858 124 N CB -0.343 38.145 38.487 0.001 0.000 0.989 124 N HN 0.127 nan 8.380 nan 0.000 0.426 125 A N 1.555 124.404 122.820 0.050 0.000 1.883 125 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 125 A C 2.101 179.733 177.584 0.081 0.000 1.186 125 A CA 1.523 53.606 52.037 0.076 0.000 0.624 125 A CB -0.430 18.598 19.000 0.047 0.000 0.822 125 A HN 0.269 nan 8.150 nan 0.000 0.444 126 K N -0.646 119.784 120.400 0.050 0.000 2.063 126 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 126 K C 1.818 178.457 176.600 0.065 0.000 1.048 126 K CA 1.629 57.945 56.287 0.049 0.000 0.928 126 K CB -0.375 32.141 32.500 0.027 0.000 0.713 126 K HN 0.563 nan 8.250 nan 0.000 0.442 127 I N 1.140 121.738 120.570 0.047 0.000 2.233 127 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 127 I C 2.148 178.319 176.117 0.090 0.000 1.093 127 I CA 1.270 62.594 61.300 0.039 0.000 1.380 127 I CB -0.176 37.809 38.000 -0.024 0.000 1.067 127 I HN 0.177 nan 8.210 nan 0.000 0.413 128 E N 0.869 121.140 120.200 0.117 0.000 2.110 128 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 128 E C 2.296 179.141 176.600 0.409 0.000 0.988 128 E CA 1.252 57.829 56.400 0.295 0.000 0.804 128 E CB -0.069 29.867 29.700 0.394 0.000 0.745 128 E HN 0.500 nan 8.360 nan 0.000 0.458 129 I N 1.167 121.926 120.570 0.315 0.000 2.202 129 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 129 I C 2.553 178.874 176.117 0.340 0.000 1.091 129 I CA 0.947 62.462 61.300 0.358 0.000 1.368 129 I CB -0.290 37.830 38.000 0.200 0.000 1.058 129 I HN 0.060 nan 8.210 nan 0.000 0.410 130 A N -0.231 122.717 122.820 0.214 0.000 2.019 130 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 130 A C 2.240 179.898 177.584 0.124 0.000 1.164 130 A CA 1.316 53.444 52.037 0.151 0.000 0.644 130 A CB -0.912 18.146 19.000 0.097 0.000 0.805 130 A HN 0.522 nan 8.150 nan 0.000 0.449 131 Y N -1.244 119.042 120.300 -0.024 0.000 2.200 131 Y HA -0.132 4.417 4.550 -0.001 0.000 0.290 131 Y C 1.500 177.196 175.900 -0.340 0.000 1.137 131 Y CA 1.953 59.920 58.100 -0.221 0.000 1.163 131 Y CB -0.101 38.164 38.460 -0.324 0.000 0.988 131 Y HN 0.294 nan 8.280 nan 0.000 0.518 132 F N -2.270 117.717 119.950 0.062 0.000 2.720 132 F HA 0.274 4.801 4.527 -0.001 0.000 0.301 132 F C -0.569 174.882 175.800 -0.581 0.000 1.103 132 F CA -0.229 57.585 58.000 -0.309 0.000 1.291 132 F CB 0.134 38.887 39.000 -0.411 0.000 1.086 132 F HN -0.255 nan 8.300 nan 0.000 0.592 133 F N -0.461 119.584 119.950 0.158 0.000 2.578 133 F HA 0.514 5.040 4.527 -0.002 0.000 0.311 133 F C 0.200 176.019 175.800 0.030 0.000 1.094 133 F CA -1.481 56.567 58.000 0.080 0.000 0.923 133 F CB 1.334 40.374 39.000 0.066 0.000 1.230 133 F HN -0.446 nan 8.300 nan 0.000 0.450 134 R N 1.302 121.922 120.500 0.199 0.000 2.560 134 R HA 0.221 4.561 4.340 -0.001 0.000 0.270 134 R C 0.842 177.192 176.300 0.083 0.000 1.074 134 R CA -0.693 55.468 56.100 0.102 0.000 1.140 134 R CB 0.761 31.102 30.300 0.069 0.000 1.073 134 R HN 0.598 nan 8.270 nan 0.000 0.527 135 E N 0.857 121.078 120.200 0.034 0.000 2.204 135 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 135 E C 1.512 178.069 176.600 -0.072 0.000 0.990 135 E CA 1.832 58.222 56.400 -0.016 0.000 0.821 135 E CB -0.090 29.602 29.700 -0.012 0.000 0.750 135 E HN 0.726 nan 8.360 nan 0.000 0.477 136 T N -1.780 112.757 114.554 -0.028 0.000 3.160 136 T HA 0.040 4.389 4.350 -0.001 0.000 0.257 136 T C 1.256 175.923 174.700 -0.056 0.000 1.147 136 T CA 0.401 62.489 62.100 -0.020 0.000 1.064 136 T CB -0.015 68.886 68.868 0.054 0.000 0.949 136 T HN 0.117 nan 8.240 nan 0.000 0.526 137 E N 0.345 120.503 120.200 -0.069 0.000 2.481 137 E HA 0.306 4.655 4.350 -0.001 0.000 0.198 137 E C -0.163 176.289 176.600 -0.247 0.000 1.027 137 E CA -0.104 56.300 56.400 0.008 0.000 0.900 137 E CB 0.385 30.231 29.700 0.243 0.000 0.993 137 E HN 0.601 nan 8.360 nan 0.000 0.482 138 I N 1.725 121.982 120.570 -0.521 0.000 2.378 138 I HA 0.261 4.431 4.170 -0.001 0.000 0.291 138 I C -0.490 175.227 176.117 -0.666 0.000 0.992 138 I CA -0.672 60.343 61.300 -0.475 0.000 1.154 138 I CB 1.070 38.888 38.000 -0.303 0.000 1.315 138 I HN -0.018 nan 8.210 nan 0.000 0.448 139 H N 4.026 123.085 119.070 -0.019 0.000 2.924 139 H HA 0.285 4.840 4.556 -0.001 0.000 0.333 139 H C -0.653 174.703 175.328 0.048 0.000 0.979 139 H CA -0.456 55.607 56.048 0.025 0.000 1.326 139 H CB 2.138 31.936 29.762 0.060 0.000 1.600 139 H HN 0.490 nan 8.280 nan 0.000 0.520 140 S N 2.849 118.581 115.700 0.054 0.000 2.632 140 S HA 0.547 5.016 4.470 -0.001 0.000 0.267 140 S C -0.864 173.736 174.600 0.000 0.000 1.276 140 S CA -0.344 57.780 58.200 -0.127 0.000 0.998 140 S CB 0.340 63.437 63.200 -0.171 0.000 0.953 140 S HN 0.546 nan 8.310 nan 0.000 0.547 141 Y N -0.299 119.938 120.300 -0.104 0.000 2.656 141 Y HA 0.697 5.247 4.550 -0.001 0.000 0.334 141 Y C -3.014 172.800 175.900 -0.143 0.000 1.179 141 Y CA -2.358 55.688 58.100 -0.091 0.000 1.050 141 Y CB 0.171 38.589 38.460 -0.069 0.000 1.308 141 Y HN 0.436 nan 8.280 nan 0.000 0.456 142 P HA 0.211 nan 4.420 nan 0.000 0.281 142 P C -1.551 175.840 177.300 0.153 0.000 1.249 142 P CA -0.070 63.049 63.100 0.032 0.000 0.810 142 P CB 1.230 32.973 31.700 0.072 0.000 1.008 143 Y N 1.479 121.826 120.300 0.080 0.000 2.341 143 Y HA 0.322 4.871 4.550 -0.001 0.000 0.340 143 Y C 0.811 176.751 175.900 0.067 0.000 0.997 143 Y CA 0.007 58.165 58.100 0.095 0.000 1.149 143 Y CB 1.150 39.644 38.460 0.057 0.000 1.171 143 Y HN 0.394 nan 8.280 nan 0.000 0.494 144 Q N 2.162 122.111 119.800 0.249 0.000 2.503 144 Q HA 0.474 4.814 4.340 -0.001 0.000 0.268 144 Q C -1.469 174.586 176.000 0.092 0.000 0.982 144 Q CA -1.336 54.545 55.803 0.131 0.000 0.907 144 Q CB 2.067 30.869 28.738 0.106 0.000 1.467 144 Q HN 0.241 nan 8.270 nan 0.000 0.394 145 K N 0.000 120.432 120.400 0.053 0.000 2.780 145 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 145 K CA 0.000 56.306 56.287 0.032 0.000 0.838 145 K CB 0.000 32.509 32.500 0.015 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543