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 1e3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSVRE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.483 175.510 -0.044 0.000 1.280 2 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 L N 1.393 122.590 121.223 -0.043 0.000 2.361 3 L HA 0.391 nan 4.340 nan 0.000 0.278 3 L C -1.977 174.872 176.870 -0.035 0.000 1.113 3 L CA -2.343 52.480 54.840 -0.028 0.000 0.849 3 L CB 0.255 42.305 42.059 -0.014 0.000 1.155 3 L HN -0.161 8.045 8.230 -0.039 0.000 0.452 4 P HA 0.022 nan 4.420 nan 0.000 0.264 4 P C -1.843 175.408 177.300 -0.080 0.000 1.183 4 P CA -0.165 62.863 63.100 -0.119 0.000 0.763 4 P CB 0.658 32.192 31.700 -0.277 0.000 0.807 5 T N -1.300 113.216 114.554 -0.063 0.000 2.754 5 T HA 0.136 nan 4.350 nan 0.000 0.286 5 T C 1.200 175.875 174.700 -0.043 0.000 0.997 5 T CA -1.976 60.114 62.100 -0.015 0.000 0.982 5 T CB 2.101 70.967 68.868 -0.002 0.000 1.027 5 T HN -0.015 8.534 8.240 -0.073 -0.353 0.529 6 A N -0.232 122.584 122.820 -0.007 0.000 1.908 6 A HA -0.367 nan 4.320 nan 0.000 0.218 6 A C 2.367 179.908 177.584 -0.073 0.000 1.181 6 A CA 3.542 55.534 52.037 -0.075 0.000 0.627 6 A CB -0.720 18.204 19.000 -0.126 0.000 0.818 6 A HN 0.735 8.928 8.150 0.072 0.000 0.445 7 Q N -2.528 117.246 119.800 -0.044 0.000 2.119 7 Q HA -0.278 nan 4.340 nan 0.000 0.201 7 Q C 2.707 178.662 176.000 -0.076 0.000 0.972 7 Q CA 3.524 59.299 55.803 -0.048 0.000 0.847 7 Q CB -0.645 28.076 28.738 -0.027 0.000 0.903 7 Q HN 0.438 8.691 8.270 -0.017 0.006 0.433 8 E N 0.524 120.665 120.200 -0.099 0.000 2.107 8 E HA -0.254 nan 4.350 nan 0.000 0.191 8 E C 2.384 178.844 176.600 -0.234 0.000 0.982 8 E CA 2.924 59.238 56.400 -0.144 0.000 0.809 8 E CB 0.003 29.617 29.700 -0.144 0.000 0.756 8 E HN -0.626 7.575 8.360 -0.083 0.109 0.459 9 V N 0.779 120.537 119.914 -0.260 0.000 2.343 9 V HA -0.437 nan 4.120 nan 0.000 0.247 9 V C 1.988 177.965 176.094 -0.196 0.000 1.051 9 V CA 4.632 66.720 62.300 -0.354 0.000 1.036 9 V CB -0.971 30.718 31.823 -0.223 0.000 0.654 9 V HN 0.349 8.422 8.190 -0.195 0.000 0.451 10 Q N -1.417 118.315 119.800 -0.115 0.000 2.096 10 Q HA -0.386 nan 4.340 nan 0.000 0.204 10 Q C 2.698 178.665 176.000 -0.054 0.000 0.982 10 Q CA 3.499 59.267 55.803 -0.059 0.000 0.850 10 Q CB -0.316 28.396 28.738 -0.045 0.000 0.901 10 Q HN -0.223 7.979 8.270 -0.114 0.000 0.422 11 G N -0.823 107.930 108.800 -0.078 0.000 2.402 11 G HA2 -0.245 nan 3.960 nan 0.000 0.216 11 G HA3 -0.245 nan 3.960 nan 0.000 0.216 11 G C 1.117 175.982 174.900 -0.058 0.000 1.162 11 G CA 1.566 46.630 45.100 -0.061 0.000 0.777 11 G HN -0.612 7.538 8.290 -0.098 0.082 0.539 12 L N 1.967 123.120 121.223 -0.116 0.000 2.046 12 L HA -0.416 nan 4.340 nan 0.000 0.208 12 L C 2.192 179.103 176.870 0.069 0.000 1.077 12 L CA 3.111 57.904 54.840 -0.078 0.000 0.747 12 L CB -0.067 41.799 42.059 -0.321 0.000 0.896 12 L HN 0.096 8.213 8.230 -0.188 0.000 0.432 13 M N -2.343 117.302 119.600 0.074 0.000 2.229 13 M HA -0.385 nan 4.480 nan 0.000 0.264 13 M C 1.931 178.295 176.300 0.106 0.000 1.063 13 M CA 3.872 59.256 55.300 0.141 0.000 1.114 13 M CB -0.137 32.539 32.600 0.125 0.000 1.387 13 M HN 0.061 8.342 8.290 -0.014 0.000 0.420 14 A N -1.096 121.753 122.820 0.048 0.000 1.969 14 A HA -0.260 nan 4.320 nan 0.000 0.218 14 A C 1.623 179.217 177.584 0.016 0.000 1.169 14 A CA 3.008 55.059 52.037 0.024 0.000 0.635 14 A CB -0.905 18.099 19.000 0.006 0.000 0.810 14 A HN -0.279 7.886 8.150 0.025 0.000 0.445 15 R N -0.771 119.746 120.500 0.028 0.000 2.075 15 R HA -0.339 nan 4.340 nan 0.000 0.232 15 R C 1.657 177.965 176.300 0.013 0.000 1.126 15 R CA 3.126 59.233 56.100 0.012 0.000 0.963 15 R CB -0.044 30.266 30.300 0.016 0.000 0.858 15 R HN -0.386 7.807 8.270 0.032 0.095 0.435 16 Y N 1.049 121.318 120.300 -0.050 0.000 2.128 16 Y HA -0.404 nan 4.550 nan 0.000 0.284 16 Y C 1.974 177.810 175.900 -0.105 0.000 1.154 16 Y CA 3.519 61.576 58.100 -0.072 0.000 1.149 16 Y CB -0.075 38.348 38.460 -0.063 0.000 0.976 16 Y HN -0.306 8.020 8.280 0.196 0.071 0.505 17 I N -2.675 117.812 120.570 -0.139 0.000 2.264 17 I HA -0.511 nan 4.170 nan 0.000 0.248 17 I C 2.371 178.349 176.117 -0.231 0.000 1.111 17 I CA 2.604 63.739 61.300 -0.274 0.000 1.382 17 I CB -1.506 36.382 38.000 -0.187 0.000 1.060 17 I HN -0.448 7.800 8.210 0.063 0.000 0.418 18 E N -0.291 119.820 120.200 -0.147 0.000 2.110 18 E HA -0.275 nan 4.350 nan 0.000 0.193 18 E C 3.097 179.613 176.600 -0.141 0.000 0.988 18 E CA 2.840 59.173 56.400 -0.112 0.000 0.804 18 E CB -0.633 29.026 29.700 -0.068 0.000 0.745 18 E HN -0.507 7.701 8.360 -0.106 0.088 0.458 19 L N -0.939 120.168 121.223 -0.194 0.000 2.109 19 L HA -0.266 nan 4.340 nan 0.000 0.207 19 L C 2.233 178.961 176.870 -0.237 0.000 1.086 19 L CA 3.048 57.768 54.840 -0.200 0.000 0.760 19 L CB -0.249 41.684 42.059 -0.209 0.000 0.910 19 L HN 0.086 8.091 8.230 -0.208 0.100 0.437 20 V N -0.318 119.384 119.914 -0.353 0.000 2.358 20 V HA -0.488 nan 4.120 nan 0.000 0.246 20 V C 1.195 177.202 176.094 -0.145 0.000 1.047 20 V CA 3.698 65.836 62.300 -0.269 0.000 1.035 20 V CB -0.703 30.913 31.823 -0.344 0.000 0.658 20 V HN 0.075 7.978 8.190 -0.478 0.000 0.452 21 D N -1.630 118.687 120.400 -0.139 0.000 2.104 21 D HA -0.194 nan 4.640 nan 0.000 0.194 21 D C 1.853 178.116 176.300 -0.063 0.000 0.994 21 D CA 3.241 57.193 54.000 -0.079 0.000 0.830 21 D CB 0.675 41.435 40.800 -0.067 0.000 0.959 21 D HN -0.177 8.084 8.370 -0.182 0.000 0.452 22 V N -8.348 111.523 119.914 -0.072 0.000 2.871 22 V HA 0.134 nan 4.120 nan 0.000 0.256 22 V C 1.412 177.475 176.094 -0.051 0.000 1.082 22 V CA 0.543 62.811 62.300 -0.054 0.000 1.105 22 V CB -0.198 31.594 31.823 -0.051 0.000 0.713 22 V HN -0.516 7.620 8.190 -0.091 0.000 0.473 23 G N 0.952 109.713 108.800 -0.066 0.000 2.165 23 G HA2 -0.315 nan 3.960 nan 0.000 0.226 23 G HA3 -0.315 nan 3.960 nan 0.000 0.226 23 G C -0.854 174.016 174.900 -0.051 0.000 1.035 23 G CA 0.007 45.076 45.100 -0.052 0.000 0.744 23 G HN -0.125 7.991 8.290 -0.088 0.121 0.501 24 D N 0.441 120.800 120.400 -0.069 0.000 2.483 24 D HA 0.210 nan 4.640 nan 0.000 0.220 24 D C 0.462 176.719 176.300 -0.072 0.000 1.173 24 D CA -1.785 52.180 54.000 -0.059 0.000 0.964 24 D CB -0.544 40.222 40.800 -0.057 0.000 1.046 24 D HN -0.484 7.834 8.370 -0.088 0.000 0.517 25 I N 4.525 125.066 120.570 -0.048 0.000 2.163 25 I HA -0.605 nan 4.170 nan 0.000 0.243 25 I C 1.293 177.384 176.117 -0.045 0.000 1.085 25 I CA 3.879 65.153 61.300 -0.044 0.000 1.347 25 I CB 0.207 38.213 38.000 0.011 0.000 1.044 25 I HN -0.454 7.737 8.210 -0.032 0.000 0.408 26 E N -1.160 119.027 120.200 -0.022 0.000 2.110 26 E HA -0.384 nan 4.350 nan 0.000 0.193 26 E C 2.292 178.883 176.600 -0.015 0.000 0.988 26 E CA 3.036 59.430 56.400 -0.010 0.000 0.804 26 E CB -0.538 29.159 29.700 -0.004 0.000 0.745 26 E HN 0.051 8.399 8.360 -0.019 0.000 0.458 27 A N -0.705 122.096 122.820 -0.030 0.000 1.930 27 A HA -0.184 nan 4.320 nan 0.000 0.217 27 A C 2.122 179.688 177.584 -0.031 0.000 1.175 27 A CA 2.761 54.782 52.037 -0.028 0.000 0.627 27 A CB -0.582 18.395 19.000 -0.038 0.000 0.815 27 A HN -0.511 7.851 8.150 -0.038 -0.235 0.443 28 I N -1.542 118.980 120.570 -0.081 0.000 2.202 28 I HA -0.512 nan 4.170 nan 0.000 0.242 28 I C 2.315 178.451 176.117 0.032 0.000 1.091 28 I CA 4.049 65.285 61.300 -0.107 0.000 1.368 28 I CB -0.033 37.736 38.000 -0.385 0.000 1.058 28 I HN -0.444 7.625 8.210 -0.103 0.080 0.410 29 V N -0.328 119.589 119.914 0.004 0.000 2.392 29 V HA -0.458 nan 4.120 nan 0.000 0.249 29 V C 2.543 178.727 176.094 0.150 0.000 1.059 29 V CA 4.026 66.388 62.300 0.104 0.000 1.051 29 V CB -1.127 30.726 31.823 0.050 0.000 0.658 29 V HN 0.037 8.191 8.190 -0.061 0.000 0.455 30 Q N -2.289 117.561 119.800 0.083 0.000 2.291 30 Q HA -0.294 nan 4.340 nan 0.000 0.205 30 Q C 1.922 177.967 176.000 0.076 0.000 0.970 30 Q CA 2.340 58.184 55.803 0.067 0.000 0.876 30 Q CB -0.211 28.547 28.738 0.034 0.000 0.935 30 Q HN -0.474 7.809 8.270 0.048 0.015 0.455 31 M N -2.969 116.675 119.600 0.073 0.000 2.476 31 M HA -0.282 nan 4.480 nan 0.000 0.262 31 M C 0.078 176.336 176.300 -0.070 0.000 1.079 31 M CA 2.369 57.673 55.300 0.006 0.000 1.104 31 M CB 0.630 33.212 32.600 -0.029 0.000 1.409 31 M HN -0.643 7.552 8.290 0.088 0.149 0.467 32 Y N -2.000 118.308 120.300 0.014 0.000 2.301 32 Y HA 0.026 nan 4.550 nan 0.000 0.325 32 Y C -1.171 174.725 175.900 -0.007 0.000 1.203 32 Y CA -0.575 57.519 58.100 -0.011 0.000 1.255 32 Y CB 0.902 39.357 38.460 -0.007 0.000 1.232 32 Y HN -0.719 7.566 8.280 0.277 0.161 0.501 33 A N 2.351 125.261 122.820 0.150 0.000 2.366 33 A HA -0.023 nan 4.320 nan 0.000 0.249 33 A C 0.893 178.514 177.584 0.063 0.000 1.084 33 A CA -0.630 51.461 52.037 0.090 0.000 0.794 33 A CB 0.650 19.694 19.000 0.074 0.000 1.034 33 A HN 0.361 8.599 8.150 0.147 0.000 0.491 34 D N -0.748 119.669 120.400 0.029 0.000 2.221 34 D HA -0.365 nan 4.640 nan 0.000 0.204 34 D C -0.307 175.953 176.300 -0.066 0.000 0.982 34 D CA 2.918 56.917 54.000 -0.002 0.000 0.857 34 D CB -0.233 40.570 40.800 0.005 0.000 0.934 34 D HN 0.602 8.993 8.370 0.034 0.000 0.475 35 D N -4.161 116.188 120.400 -0.085 0.000 2.559 35 D HA 0.057 nan 4.640 nan 0.000 0.234 35 D C -0.799 175.289 176.300 -0.354 0.000 1.226 35 D CA -1.945 51.908 54.000 -0.245 0.000 0.830 35 D CB -0.830 39.967 40.800 -0.007 0.000 1.028 35 D HN -0.376 7.942 8.370 -0.026 0.037 0.492 36 A N -0.353 122.348 122.820 -0.199 0.000 2.386 36 A HA 0.074 nan 4.320 nan 0.000 0.246 36 A C -0.786 176.690 177.584 -0.179 0.000 1.089 36 A CA 0.791 52.778 52.037 -0.083 0.000 0.790 36 A CB 1.099 20.182 19.000 0.138 0.000 1.042 36 A HN -0.489 7.434 8.150 -0.129 0.149 0.497 37 T N -4.904 109.625 114.554 -0.042 0.000 2.893 37 T HA 0.751 nan 4.350 nan 0.000 0.291 37 T C -1.440 173.236 174.700 -0.041 0.000 1.028 37 T CA -2.075 60.007 62.100 -0.030 0.000 0.995 37 T CB 2.295 71.200 68.868 0.062 0.000 1.051 37 T HN -0.244 8.007 8.240 0.018 0.000 0.470 38 V N 1.621 121.462 119.914 -0.120 0.000 2.638 38 V HA 0.545 nan 4.120 nan 0.000 0.306 38 V C -1.974 174.008 176.094 -0.186 0.000 1.052 38 V CA -0.400 61.799 62.300 -0.168 0.000 0.885 38 V CB 3.239 34.831 31.823 -0.386 0.000 0.999 38 V HN 0.284 8.392 8.190 -0.137 0.000 0.424 39 E N 7.709 127.843 120.200 -0.110 0.000 2.255 39 E HA 0.362 nan 4.350 nan 0.000 0.245 39 E C -2.655 173.896 176.600 -0.082 0.000 0.909 39 E CA -1.537 54.800 56.400 -0.105 0.000 0.747 39 E CB 1.829 31.520 29.700 -0.014 0.000 1.215 39 E HN 0.443 8.773 8.360 -0.051 0.000 0.424 40 D N 4.347 124.671 120.400 -0.126 0.000 2.479 40 D HA 0.257 nan 4.640 nan 0.000 0.246 40 D C -2.428 173.916 176.300 0.073 0.000 1.336 40 D CA -3.030 50.994 54.000 0.039 0.000 0.967 40 D CB 1.904 42.767 40.800 0.105 0.000 1.275 40 D HN 0.085 8.336 8.370 -0.199 0.000 0.577 41 P HA 0.414 nan 4.420 nan 0.000 0.276 41 P C -1.319 175.810 177.300 -0.285 0.000 1.252 41 P CA -0.820 62.063 63.100 -0.361 0.000 0.802 41 P CB 1.132 32.139 31.700 -1.155 0.000 1.035 42 F N 1.790 121.469 119.950 -0.452 0.000 2.572 42 F HA -0.345 nan 4.527 nan 0.000 0.370 42 F C 0.239 175.833 175.800 -0.343 0.000 1.103 42 F CA 1.948 59.675 58.000 -0.456 0.000 1.286 42 F CB 0.507 39.008 39.000 -0.832 0.000 1.105 42 F HN 0.313 8.473 8.300 -0.234 0.000 0.583 43 G N 6.656 114.919 108.800 -0.895 0.000 2.391 43 G HA2 -0.242 nan 3.960 nan 0.000 0.204 43 G HA3 -0.242 nan 3.960 nan 0.000 0.204 43 G C -0.334 174.315 174.900 -0.418 0.000 1.012 43 G CA -0.296 44.443 45.100 -0.602 0.000 0.651 43 G HN 0.413 7.979 8.290 -1.206 0.000 0.494 44 Q N 2.091 121.676 119.800 -0.358 0.000 2.260 44 Q HA 0.317 nan 4.340 nan 0.000 0.238 44 Q C -2.107 173.754 176.000 -0.231 0.000 0.948 44 Q CA -2.660 52.995 55.803 -0.247 0.000 0.895 44 Q CB -0.208 28.411 28.738 -0.198 0.000 1.218 44 Q HN -0.409 7.555 8.270 -0.381 0.077 0.470 45 P HA 0.181 nan 4.420 nan 0.000 0.265 45 P C -1.785 175.435 177.300 -0.133 0.000 1.193 45 P CA -0.784 62.232 63.100 -0.139 0.000 0.765 45 P CB -0.432 31.208 31.700 -0.101 0.000 0.823 46 P HA 0.228 nan 4.420 nan 0.000 0.275 46 P C -1.203 176.048 177.300 -0.082 0.000 1.228 46 P CA -0.411 62.627 63.100 -0.103 0.000 0.786 46 P CB 0.692 32.356 31.700 -0.060 0.000 0.927 47 I N -3.414 117.086 120.570 -0.118 0.000 2.498 47 I HA 0.515 nan 4.170 nan 0.000 0.301 47 I C -2.065 174.037 176.117 -0.026 0.000 0.984 47 I CA -1.929 59.317 61.300 -0.090 0.000 1.204 47 I CB 2.066 39.964 38.000 -0.171 0.000 1.362 47 I HN 0.357 8.464 8.210 -0.172 0.000 0.471 48 H N 5.367 124.385 119.070 -0.086 0.000 2.600 48 H HA 0.504 nan 4.556 nan 0.000 0.357 48 H C -0.536 174.763 175.328 -0.048 0.000 1.106 48 H CA -0.784 55.226 56.048 -0.063 0.000 1.193 48 H CB 3.225 32.961 29.762 -0.043 0.000 1.594 48 H HN 0.178 8.840 8.280 0.080 -0.333 0.526 49 G N 5.947 114.457 108.800 -0.484 0.000 2.705 49 G HA2 -0.386 nan 3.960 nan 0.000 0.686 49 G HA3 -0.386 nan 3.960 nan 0.000 0.686 49 G C -0.357 174.458 174.900 -0.141 0.000 1.285 49 G CA -0.271 44.664 45.100 -0.275 0.000 0.800 49 G HN 0.667 8.552 8.290 -0.675 0.000 0.611 50 R N 3.484 123.930 120.500 -0.090 0.000 2.117 50 R HA -0.482 nan 4.340 nan 0.000 0.243 50 R C 1.829 178.122 176.300 -0.011 0.000 1.143 50 R CA 4.147 60.222 56.100 -0.042 0.000 0.968 50 R CB -0.123 30.175 30.300 -0.004 0.000 0.863 50 R HN 0.037 8.254 8.270 -0.088 0.000 0.444 51 E N -0.645 119.554 120.200 -0.001 0.000 2.051 51 E HA -0.356 nan 4.350 nan 0.000 0.192 51 E C 2.449 179.065 176.600 0.027 0.000 0.991 51 E CA 3.397 59.807 56.400 0.018 0.000 0.799 51 E CB -0.786 28.927 29.700 0.021 0.000 0.748 51 E HN 0.310 8.649 8.360 -0.007 0.018 0.449 52 Q N -1.259 118.549 119.800 0.014 0.000 2.119 52 Q HA -0.244 nan 4.340 nan 0.000 0.201 52 Q C 2.950 178.973 176.000 0.039 0.000 0.972 52 Q CA 2.863 58.679 55.803 0.022 0.000 0.847 52 Q CB -0.065 28.673 28.738 0.001 0.000 0.903 52 Q HN -0.428 7.844 8.270 0.003 0.000 0.433 53 I N -0.299 120.266 120.570 -0.008 0.000 2.315 53 I HA -0.491 nan 4.170 nan 0.000 0.248 53 I C 1.374 177.636 176.117 0.242 0.000 1.117 53 I CA 3.617 64.931 61.300 0.024 0.000 1.404 53 I CB -0.321 37.558 38.000 -0.202 0.000 1.071 53 I HN 0.052 8.233 8.210 -0.048 0.000 0.419 54 A N -0.724 122.186 122.820 0.149 0.000 1.902 54 A HA -0.338 nan 4.320 nan 0.000 0.217 54 A C 1.712 179.393 177.584 0.162 0.000 1.181 54 A CA 3.274 55.410 52.037 0.165 0.000 0.623 54 A CB -1.108 17.943 19.000 0.085 0.000 0.818 54 A HN 0.257 8.347 8.150 0.075 0.105 0.443 55 A N -1.101 121.791 122.820 0.120 0.000 1.902 55 A HA -0.271 nan 4.320 nan 0.000 0.217 55 A C 1.613 179.253 177.584 0.094 0.000 1.181 55 A CA 2.833 54.922 52.037 0.087 0.000 0.623 55 A CB -0.781 18.260 19.000 0.068 0.000 0.818 55 A HN -0.304 7.907 8.150 0.102 0.000 0.443 56 F N 0.117 120.048 119.950 -0.031 0.000 2.069 56 F HA -0.469 nan 4.527 nan 0.000 0.298 56 F C 1.373 177.088 175.800 -0.143 0.000 1.113 56 F CA 3.899 61.827 58.000 -0.120 0.000 1.214 56 F CB 0.077 38.946 39.000 -0.218 0.000 0.978 56 F HN -0.188 8.262 8.300 0.251 0.000 0.474 57 Y N -2.490 117.777 120.300 -0.055 0.000 2.242 57 Y HA -0.425 nan 4.550 nan 0.000 0.291 57 Y C 2.230 178.045 175.900 -0.141 0.000 1.137 57 Y CA 4.376 62.386 58.100 -0.149 0.000 1.181 57 Y CB -0.352 38.136 38.460 0.046 0.000 0.989 57 Y HN -0.194 8.289 8.280 0.337 0.000 0.527 58 R N -0.650 119.889 120.500 0.065 0.000 2.092 58 R HA -0.415 nan 4.340 nan 0.000 0.231 58 R C 2.492 178.764 176.300 -0.047 0.000 1.119 58 R CA 3.682 59.793 56.100 0.018 0.000 0.970 58 R CB -0.286 30.032 30.300 0.031 0.000 0.864 58 R HN 0.182 8.520 8.270 0.113 0.000 0.440 59 Q N -1.602 118.142 119.800 -0.094 0.000 1.993 59 Q HA -0.307 nan 4.340 nan 0.000 0.202 59 Q C 2.788 178.681 176.000 -0.178 0.000 0.984 59 Q CA 2.903 58.632 55.803 -0.123 0.000 0.837 59 Q CB -0.058 28.600 28.738 -0.133 0.000 0.902 59 Q HN 0.044 8.262 8.270 -0.087 0.000 0.423 60 G N -2.600 106.016 108.800 -0.307 0.000 2.408 60 G HA2 -0.118 nan 3.960 nan 0.000 0.217 60 G HA3 -0.118 nan 3.960 nan 0.000 0.217 60 G C 0.547 175.338 174.900 -0.181 0.000 1.150 60 G CA 1.542 46.455 45.100 -0.312 0.000 0.776 60 G HN -0.296 7.738 8.290 -0.427 0.000 0.542 61 L N -2.361 118.791 121.223 -0.117 0.000 2.515 61 L HA 0.264 nan 4.340 nan 0.000 0.223 61 L C 0.947 177.793 176.870 -0.040 0.000 1.079 61 L CA -0.171 54.637 54.840 -0.055 0.000 0.857 61 L CB 0.827 42.884 42.059 -0.003 0.000 1.050 61 L HN -0.226 7.827 8.230 -0.120 0.105 0.476 62 G N -1.897 106.880 108.800 -0.039 0.000 2.442 62 G HA2 -0.214 nan 3.960 nan 0.000 0.219 62 G HA3 -0.214 nan 3.960 nan 0.000 0.219 62 G C -0.019 174.867 174.900 -0.024 0.000 1.141 62 G CA 1.675 46.760 45.100 -0.025 0.000 0.763 62 G HN -0.283 7.875 8.290 -0.051 0.101 0.554 63 G N -0.124 108.657 108.800 -0.033 0.000 2.830 63 G HA2 -0.047 nan 3.960 nan 0.000 0.172 63 G HA3 -0.047 nan 3.960 nan 0.000 0.172 63 G C -0.391 174.501 174.900 -0.015 0.000 1.782 63 G CA -0.409 44.679 45.100 -0.021 0.000 0.900 63 G HN -0.646 7.616 8.290 -0.048 0.000 0.389 64 G N -1.952 106.841 108.800 -0.013 0.000 2.636 64 G HA2 -0.056 nan 3.960 nan 0.000 0.246 64 G HA3 -0.056 nan 3.960 nan 0.000 0.246 64 G C -0.662 174.230 174.900 -0.013 0.000 1.216 64 G CA -0.652 44.445 45.100 -0.004 0.000 0.854 64 G HN 0.028 8.308 8.290 -0.018 0.000 0.572 65 K N -0.156 120.240 120.400 -0.007 0.000 2.368 65 K HA -0.009 nan 4.320 nan 0.000 0.282 65 K C -0.536 176.055 176.600 -0.015 0.000 1.035 65 K CA 0.073 56.353 56.287 -0.011 0.000 0.973 65 K CB 0.821 33.317 32.500 -0.006 0.000 0.957 65 K HN -0.017 8.233 8.250 -0.000 0.000 0.474 66 V N 2.124 122.026 119.914 -0.021 0.000 2.628 66 V HA 0.279 nan 4.120 nan 0.000 0.306 66 V C -0.569 175.516 176.094 -0.015 0.000 1.045 66 V CA -1.429 60.858 62.300 -0.022 0.000 0.905 66 V CB 2.013 33.817 31.823 -0.032 0.000 0.997 66 V HN 0.090 8.266 8.190 -0.022 0.000 0.436 67 R N 3.808 124.305 120.500 -0.006 0.000 2.670 67 R HA 0.524 nan 4.340 nan 0.000 0.289 67 R C -2.198 174.116 176.300 0.022 0.000 0.965 67 R CA -1.725 54.376 56.100 0.001 0.000 0.899 67 R CB 4.078 34.380 30.300 0.004 0.000 1.173 67 R HN 0.745 9.012 8.270 -0.005 0.000 0.456 68 A N 2.153 124.986 122.820 0.022 0.000 2.422 68 A HA 0.812 nan 4.320 nan 0.000 0.302 68 A C -1.695 175.917 177.584 0.047 0.000 1.041 68 A CA -1.147 50.930 52.037 0.067 0.000 0.708 68 A CB 2.818 21.839 19.000 0.035 0.000 1.257 68 A HN 0.060 8.506 8.150 -0.002 -0.297 0.414 69 C N 0.159 119.523 119.300 0.108 0.000 2.783 69 C HA 0.435 nan 4.460 nan 0.000 0.312 69 C C -1.072 174.006 174.990 0.146 0.000 1.182 69 C CA -2.127 56.940 59.018 0.082 0.000 1.432 69 C CB 2.518 30.294 27.740 0.060 0.000 1.933 69 C HN 0.396 8.735 8.230 0.183 0.000 0.473 70 L N 1.552 122.838 121.223 0.104 0.000 2.453 70 L HA 0.020 nan 4.340 nan 0.000 0.272 70 L C 0.847 177.789 176.870 0.120 0.000 1.182 70 L CA 1.246 56.169 54.840 0.139 0.000 0.858 70 L CB 0.708 42.816 42.059 0.082 0.000 1.120 70 L HN 0.377 8.641 8.230 0.057 0.000 0.474 71 T N -1.229 113.406 114.554 0.135 0.000 3.044 71 T HA 0.298 nan 4.350 nan 0.000 0.260 71 T C 0.279 175.019 174.700 0.066 0.000 1.019 71 T CA -0.605 61.547 62.100 0.087 0.000 0.921 71 T CB 0.394 69.308 68.868 0.077 0.000 1.053 71 T HN 0.580 8.825 8.240 0.179 0.103 0.533 72 G N 2.107 110.952 108.800 0.074 0.000 2.559 72 G HA2 0.271 nan 3.960 nan 0.000 0.291 72 G HA3 0.271 nan 3.960 nan 0.000 0.291 72 G C -3.127 171.806 174.900 0.054 0.000 1.424 72 G CA -0.718 44.415 45.100 0.054 0.000 0.786 72 G HN -0.581 7.710 8.290 0.094 0.056 0.485 73 P HA 0.021 nan 4.420 nan 0.000 0.272 73 P C -1.138 176.184 177.300 0.036 0.000 1.223 73 P CA -0.292 62.826 63.100 0.031 0.000 0.784 73 P CB 0.903 32.613 31.700 0.017 0.000 0.923 74 V N 0.557 120.490 119.914 0.032 0.000 2.555 74 V HA 0.054 nan 4.120 nan 0.000 0.286 74 V C 0.354 176.455 176.094 0.012 0.000 1.044 74 V CA 0.225 62.546 62.300 0.035 0.000 1.026 74 V CB -0.109 31.732 31.823 0.030 0.000 0.981 74 V HN 0.222 8.426 8.190 0.024 0.000 0.480 75 R N 7.348 127.856 120.500 0.013 0.000 2.202 75 R HA 0.279 nan 4.340 nan 0.000 0.334 75 R C -1.704 174.582 176.300 -0.023 0.000 1.036 75 R CA -1.621 54.472 56.100 -0.011 0.000 0.878 75 R CB 0.672 30.965 30.300 -0.012 0.000 1.067 75 R HN 0.864 9.151 8.270 0.029 0.000 0.457 76 A N 5.342 128.129 122.820 -0.056 0.000 2.350 76 A HA 0.680 nan 4.320 nan 0.000 0.324 76 A C -1.114 176.378 177.584 -0.154 0.000 1.118 76 A CA -1.481 50.508 52.037 -0.081 0.000 0.783 76 A CB 2.012 20.959 19.000 -0.089 0.000 1.236 76 A HN 0.098 8.209 8.150 -0.065 0.000 0.457 77 S N 2.492 118.108 115.700 -0.141 0.000 2.758 77 S HA 0.235 nan 4.470 nan 0.000 0.292 77 S C 0.275 174.726 174.600 -0.247 0.000 1.131 77 S CA -1.027 57.055 58.200 -0.197 0.000 0.997 77 S CB 2.287 65.445 63.200 -0.070 0.000 1.111 77 S HN 0.483 8.746 8.310 -0.078 0.000 0.552 78 H N -2.316 116.753 119.070 -0.002 0.000 2.539 78 H HA 0.097 nan 4.556 nan 0.000 0.269 78 H C 0.070 175.397 175.328 -0.003 0.000 0.980 78 H CA 0.987 57.031 56.048 -0.007 0.000 1.152 78 H CB -0.271 29.486 29.762 -0.008 0.000 1.407 78 H HN 0.354 8.569 8.280 -0.108 0.000 0.564 79 N N -1.556 117.192 118.700 0.081 0.000 2.380 79 N HA 0.094 nan 4.740 nan 0.000 0.255 79 N C 0.072 175.616 175.510 0.056 0.000 1.158 79 N CA -0.524 52.564 53.050 0.062 0.000 0.878 79 N CB -0.071 38.447 38.487 0.052 0.000 1.138 79 N HN -0.706 7.640 8.380 0.046 0.062 0.509 80 G N -1.378 107.453 108.800 0.052 0.000 2.160 80 G HA2 -0.428 nan 3.960 nan 0.000 0.251 80 G HA3 -0.428 nan 3.960 nan 0.000 0.251 80 G C -1.048 173.955 174.900 0.171 0.000 1.008 80 G CA 0.698 45.847 45.100 0.083 0.000 0.724 80 G HN 0.027 8.266 8.290 0.039 0.074 0.514 81 C N -1.160 118.206 119.300 0.110 0.000 2.667 81 C HA 1.030 nan 4.460 nan 0.000 0.323 81 C C -1.256 173.792 174.990 0.096 0.000 1.214 81 C CA -1.714 57.381 59.018 0.128 0.000 1.721 81 C CB 3.336 31.113 27.740 0.062 0.000 2.275 81 C HN -0.520 7.715 8.230 0.056 0.028 0.491 82 G N -1.207 107.662 108.800 0.114 0.000 2.660 82 G HA2 0.760 nan 3.960 nan 0.000 0.290 82 G HA3 0.760 nan 3.960 nan 0.000 0.290 82 G C -3.597 171.344 174.900 0.067 0.000 1.432 82 G CA -0.153 44.994 45.100 0.079 0.000 0.807 82 G HN 0.434 8.798 8.290 0.122 0.000 0.485 83 A N -1.130 121.722 122.820 0.053 0.000 2.520 83 A HA 1.122 nan 4.320 nan 0.000 0.298 83 A C -2.587 175.046 177.584 0.083 0.000 1.051 83 A CA -0.733 51.340 52.037 0.061 0.000 0.690 83 A CB 3.127 22.136 19.000 0.016 0.000 1.281 83 A HN 0.715 8.889 8.150 0.041 0.000 0.402 84 M N -1.590 118.095 119.600 0.141 0.000 2.470 84 M HA 0.776 nan 4.480 nan 0.000 0.285 84 M C -3.345 173.119 176.300 0.272 0.000 1.213 84 M CA -2.683 52.724 55.300 0.178 0.000 0.901 84 M CB 3.041 35.749 32.600 0.180 0.000 1.718 84 M HN 0.521 8.914 8.290 0.173 0.000 0.469 85 P HA 0.882 nan 4.420 nan 0.000 0.303 85 P C -1.962 175.522 177.300 0.306 0.000 1.350 85 P CA -0.880 62.332 63.100 0.187 0.000 0.880 85 P CB 0.426 32.181 31.700 0.090 0.000 1.018 86 F N -1.295 118.694 119.950 0.065 0.000 2.711 86 F HA 0.841 nan 4.527 nan 0.000 0.313 86 F C -3.032 172.788 175.800 0.034 0.000 1.141 86 F CA -1.873 56.159 58.000 0.053 0.000 0.941 86 F CB 3.136 42.180 39.000 0.073 0.000 1.349 86 F HN 0.811 9.001 8.300 -0.184 0.000 0.464 87 R N -0.970 119.636 120.500 0.176 0.000 2.637 87 R HA 0.805 nan 4.340 nan 0.000 0.291 87 R C -2.031 174.345 176.300 0.127 0.000 0.963 87 R CA -1.736 54.388 56.100 0.039 0.000 0.901 87 R CB 3.656 33.975 30.300 0.031 0.000 1.160 87 R HN 0.240 8.686 8.270 0.293 0.000 0.457 88 V N 5.390 125.319 119.914 0.024 0.000 2.555 88 V HA 0.637 nan 4.120 nan 0.000 0.302 88 V C -1.696 174.387 176.094 -0.019 0.000 1.038 88 V CA -1.208 61.115 62.300 0.038 0.000 0.887 88 V CB 2.477 34.299 31.823 -0.002 0.000 0.991 88 V HN 0.822 8.968 8.190 -0.072 0.000 0.434 89 E N 5.497 125.694 120.200 -0.004 0.000 2.176 89 E HA 0.826 nan 4.350 nan 0.000 0.267 89 E C -1.430 175.159 176.600 -0.018 0.000 0.893 89 E CA -1.356 55.037 56.400 -0.011 0.000 0.761 89 E CB 2.523 32.225 29.700 0.004 0.000 1.133 89 E HN 0.721 8.983 8.360 0.013 0.106 0.409 90 M N -0.106 119.481 119.600 -0.022 0.000 3.262 90 M HA 0.524 nan 4.480 nan 0.000 0.297 90 M C -2.255 174.052 176.300 0.011 0.000 1.356 90 M CA -1.283 54.004 55.300 -0.022 0.000 0.757 90 M CB 3.572 36.134 32.600 -0.064 0.000 1.851 90 M HN 0.598 8.771 8.290 -0.017 0.107 0.428 91 V N -1.460 118.469 119.914 0.025 0.000 2.841 91 V HA 0.480 nan 4.120 nan 0.000 0.310 91 V C -1.497 174.690 176.094 0.154 0.000 1.090 91 V CA -0.606 61.743 62.300 0.081 0.000 0.930 91 V CB 2.733 34.592 31.823 0.059 0.000 1.014 91 V HN 0.067 8.256 8.190 -0.001 0.000 0.425 92 W N 6.343 127.635 121.300 -0.014 0.000 2.463 92 W HA 0.353 nan 4.660 nan 0.000 0.316 92 W C -1.032 175.483 176.519 -0.006 0.000 1.004 92 W CA -2.485 54.854 57.345 -0.010 0.000 1.309 92 W CB 1.069 30.525 29.460 -0.006 0.000 1.288 92 W HN 0.996 9.221 8.180 0.269 0.116 0.423 93 N N 7.597 126.478 118.700 0.302 0.000 2.725 93 N HA -0.476 nan 4.740 nan 0.000 0.251 93 N C -0.207 175.333 175.510 0.051 0.000 1.031 93 N CA 0.393 53.508 53.050 0.108 0.000 0.720 93 N CB -0.487 37.988 38.487 -0.020 0.000 0.930 93 N HN 0.595 9.199 8.380 0.374 0.000 0.543 94 G N -5.707 103.135 108.800 0.071 0.000 2.199 94 G HA2 -0.372 nan 3.960 nan 0.000 0.254 94 G HA3 -0.372 nan 3.960 nan 0.000 0.254 94 G C -1.097 173.828 174.900 0.041 0.000 0.982 94 G CA 0.042 45.167 45.100 0.042 0.000 0.632 94 G HN 0.003 8.352 8.290 0.098 0.000 0.529 95 Q N 1.774 121.609 119.800 0.058 0.000 2.303 95 Q HA 0.459 nan 4.340 nan 0.000 0.257 95 Q C -1.998 174.053 176.000 0.084 0.000 0.941 95 Q CA -2.969 52.866 55.803 0.053 0.000 0.931 95 Q CB 1.221 29.975 28.738 0.026 0.000 1.215 95 Q HN -0.265 7.854 8.270 0.079 0.198 0.437 96 P HA 0.178 nan 4.420 nan 0.000 0.271 96 P C -1.583 175.756 177.300 0.064 0.000 1.216 96 P CA 0.013 63.145 63.100 0.053 0.000 0.771 96 P CB 0.415 32.135 31.700 0.033 0.000 0.864 97 C N 2.240 121.575 119.300 0.058 0.000 2.971 97 C HA 0.943 nan 4.460 nan 0.000 0.310 97 C C -1.726 173.271 174.990 0.011 0.000 1.285 97 C CA -1.779 57.271 59.018 0.054 0.000 1.593 97 C CB 4.341 32.130 27.740 0.082 0.000 2.076 97 C HN 0.396 8.559 8.230 0.044 0.093 0.472 98 A N -0.213 122.606 122.820 -0.003 0.000 2.515 98 A HA 1.000 nan 4.320 nan 0.000 0.298 98 A C -3.365 174.183 177.584 -0.060 0.000 1.059 98 A CA -0.868 51.152 52.037 -0.028 0.000 0.698 98 A CB 3.357 22.351 19.000 -0.009 0.000 1.289 98 A HN 0.814 8.971 8.150 0.012 0.000 0.404 99 L N -0.109 121.049 121.223 -0.108 0.000 2.455 99 L HA 0.641 nan 4.340 nan 0.000 0.264 99 L C -2.597 174.164 176.870 -0.182 0.000 0.968 99 L CA -0.656 54.082 54.840 -0.169 0.000 0.827 99 L CB 4.546 46.398 42.059 -0.345 0.000 1.317 99 L HN 0.569 8.739 8.230 -0.099 0.000 0.407 100 D N 7.175 127.491 120.400 -0.140 0.000 2.233 100 D HA 0.633 nan 4.640 nan 0.000 0.240 100 D C -1.185 174.994 176.300 -0.202 0.000 1.074 100 D CA -0.290 53.617 54.000 -0.155 0.000 0.838 100 D CB 1.780 42.544 40.800 -0.061 0.000 1.124 100 D HN -0.329 7.991 8.370 -0.083 0.000 0.475 101 V N 1.244 120.904 119.914 -0.423 0.000 3.078 101 V HA 0.707 nan 4.120 nan 0.000 0.311 101 V C -1.667 174.187 176.094 -0.401 0.000 1.138 101 V CA -1.986 60.055 62.300 -0.432 0.000 1.007 101 V CB 4.494 35.826 31.823 -0.817 0.000 1.045 101 V HN 0.711 8.568 8.190 -0.555 0.000 0.432 102 I N 1.439 121.986 120.570 -0.037 0.000 2.478 102 I HA 0.479 nan 4.170 nan 0.000 0.287 102 I C -2.129 174.170 176.117 0.303 0.000 1.042 102 I CA -0.898 60.473 61.300 0.119 0.000 1.067 102 I CB 3.296 41.344 38.000 0.080 0.000 1.233 102 I HN -0.052 8.229 8.210 0.118 0.000 0.431 103 D N 7.927 128.572 120.400 0.409 0.000 2.192 103 D HA 0.648 nan 4.640 nan 0.000 0.246 103 D C -1.764 174.669 176.300 0.221 0.000 1.042 103 D CA -1.176 53.044 54.000 0.367 0.000 0.847 103 D CB 2.369 43.410 40.800 0.403 0.000 1.186 103 D HN -0.062 8.591 8.370 0.471 0.000 0.461 104 V N 3.165 123.187 119.914 0.179 0.000 2.448 104 V HA 0.704 nan 4.120 nan 0.000 0.295 104 V C -1.367 174.742 176.094 0.024 0.000 1.025 104 V CA -0.937 61.422 62.300 0.098 0.000 0.859 104 V CB 2.017 33.907 31.823 0.112 0.000 0.988 104 V HN 0.714 9.029 8.190 0.209 0.000 0.431 105 M N 6.337 125.923 119.600 -0.024 0.000 2.518 105 M HA 0.740 nan 4.480 nan 0.000 0.300 105 M C -2.356 173.861 176.300 -0.138 0.000 1.175 105 M CA -0.684 54.514 55.300 -0.170 0.000 0.890 105 M CB 5.082 37.466 32.600 -0.359 0.000 1.710 105 M HN 0.644 8.948 8.290 0.022 0.000 0.453 106 R N 0.490 120.849 120.500 -0.236 0.000 2.439 106 R HA 0.711 nan 4.340 nan 0.000 0.310 106 R C -1.779 174.380 176.300 -0.235 0.000 0.955 106 R CA -1.075 54.964 56.100 -0.101 0.000 0.853 106 R CB 3.147 33.424 30.300 -0.038 0.000 1.171 106 R HN 0.412 8.498 8.270 -0.306 0.000 0.449 107 F N 6.761 126.689 119.950 -0.037 0.000 2.440 107 F HA 0.559 nan 4.527 nan 0.000 0.328 107 F C -0.206 175.579 175.800 -0.026 0.000 1.070 107 F CA -1.065 56.911 58.000 -0.040 0.000 1.011 107 F CB 1.717 40.688 39.000 -0.047 0.000 1.226 107 F HN 0.375 8.898 8.300 0.371 0.000 0.491 108 D N 0.577 121.075 120.400 0.164 0.000 2.529 108 D HA 0.158 nan 4.640 nan 0.000 0.273 108 D C 0.225 176.531 176.300 0.009 0.000 1.197 108 D CA -1.589 52.452 54.000 0.067 0.000 1.070 108 D CB 0.581 41.418 40.800 0.062 0.000 1.134 108 D HN 0.572 9.058 8.370 0.194 0.000 0.590 109 E N -2.893 117.222 120.200 -0.143 0.000 2.505 109 E HA -0.214 nan 4.350 nan 0.000 0.197 109 E C -0.468 175.925 176.600 -0.346 0.000 1.111 109 E CA 1.718 57.972 56.400 -0.244 0.000 0.887 109 E CB -1.115 28.408 29.700 -0.294 0.000 0.913 109 E HN 0.531 8.801 8.360 -0.150 0.000 0.517 110 H N -2.889 116.211 119.070 0.049 0.000 2.785 110 H HA 0.197 nan 4.556 nan 0.000 0.268 110 H C 0.313 175.672 175.328 0.051 0.000 1.153 110 H CA -0.365 55.707 56.048 0.041 0.000 1.111 110 H CB 0.064 29.850 29.762 0.040 0.000 1.633 110 H HN -0.258 8.164 8.280 -0.019 -0.153 0.576 111 G N 0.606 109.490 108.800 0.140 0.000 2.179 111 G HA2 -0.526 nan 3.960 nan 0.000 0.257 111 G HA3 -0.526 nan 3.960 nan 0.000 0.257 111 G C -0.969 174.088 174.900 0.263 0.000 1.010 111 G CA 0.740 45.918 45.100 0.129 0.000 0.736 111 G HN -0.029 8.256 8.290 0.092 0.060 0.513 112 R N -1.567 119.092 120.500 0.265 0.000 2.604 112 R HA 0.325 nan 4.340 nan 0.000 0.287 112 R C -0.580 175.748 176.300 0.047 0.000 0.970 112 R CA -1.993 54.212 56.100 0.174 0.000 0.946 112 R CB 2.326 32.699 30.300 0.122 0.000 1.127 112 R HN -0.390 8.286 8.270 0.239 -0.263 0.473 113 I N 3.050 123.468 120.570 -0.253 0.000 2.581 113 I HA -0.289 nan 4.170 nan 0.000 0.285 113 I C -0.164 175.812 176.117 -0.234 0.000 1.129 113 I CA 1.697 62.632 61.300 -0.608 0.000 1.397 113 I CB -0.959 36.451 38.000 -0.983 0.000 1.399 113 I HN 0.580 8.651 8.210 -0.233 0.000 0.537 114 Q N 9.307 128.994 119.800 -0.187 0.000 2.204 114 Q HA 0.060 nan 4.340 nan 0.000 0.198 114 Q C -0.859 175.131 176.000 -0.017 0.000 0.946 114 Q CA 1.236 57.013 55.803 -0.043 0.000 0.859 114 Q CB 1.963 30.690 28.738 -0.018 0.000 0.946 114 Q HN 0.923 8.910 8.270 -0.291 0.108 0.474 115 T N -7.629 106.884 114.554 -0.069 0.000 2.923 115 T HA 0.549 nan 4.350 nan 0.000 0.311 115 T C -2.414 172.256 174.700 -0.051 0.000 1.183 115 T CA -1.503 60.588 62.100 -0.016 0.000 1.020 115 T CB 3.020 71.888 68.868 0.001 0.000 1.165 115 T HN -0.548 7.592 8.240 -0.167 0.000 0.482 116 M N 2.692 122.304 119.600 0.019 0.000 2.386 116 M HA 0.610 nan 4.480 nan 0.000 0.293 116 M C -2.631 173.695 176.300 0.045 0.000 1.120 116 M CA -1.114 54.194 55.300 0.013 0.000 0.909 116 M CB 3.859 36.506 32.600 0.079 0.000 1.661 116 M HN 0.274 8.590 8.290 0.044 0.000 0.452 117 Q N 4.152 123.987 119.800 0.059 0.000 2.292 117 Q HA 0.661 nan 4.340 nan 0.000 0.270 117 Q C -2.163 173.882 176.000 0.075 0.000 1.024 117 Q CA -1.207 54.625 55.803 0.049 0.000 0.768 117 Q CB 4.028 32.762 28.738 -0.006 0.000 1.250 117 Q HN 0.785 9.090 8.270 0.059 0.000 0.447 118 A N 3.794 126.664 122.820 0.083 0.000 2.260 118 A HA 0.722 nan 4.320 nan 0.000 0.314 118 A C -2.076 175.576 177.584 0.112 0.000 1.257 118 A CA -1.487 50.697 52.037 0.245 0.000 0.871 118 A CB 1.801 21.060 19.000 0.431 0.000 1.166 118 A HN 0.849 9.032 8.150 0.055 0.000 0.522 119 Y N 3.919 124.352 120.300 0.222 0.000 2.353 119 Y HA 0.404 nan 4.550 nan 0.000 0.340 119 Y C -1.469 174.592 175.900 0.268 0.000 0.972 119 Y CA -0.384 57.805 58.100 0.147 0.000 1.157 119 Y CB 0.767 39.256 38.460 0.047 0.000 1.157 119 Y HN 0.781 9.361 8.280 0.500 0.000 0.495 120 W N 0.587 121.957 121.300 0.117 0.000 3.189 120 W HA 0.095 nan 4.660 nan 0.000 0.314 120 W C -2.866 173.681 176.519 0.046 0.000 1.204 120 W CA -0.410 56.969 57.345 0.057 0.000 1.171 120 W CB 1.984 31.447 29.460 0.005 0.000 1.394 120 W HN -0.081 8.069 8.180 -0.051 0.000 0.568 121 S N -1.843 114.011 115.700 0.257 0.000 2.752 121 S HA 0.225 nan 4.470 nan 0.000 0.284 121 S C -0.129 174.640 174.600 0.282 0.000 1.189 121 S CA -1.262 56.967 58.200 0.049 0.000 0.835 121 S CB 2.094 65.276 63.200 -0.030 0.000 1.192 121 S HN -0.134 8.623 8.310 0.389 -0.213 0.506 122 E N 0.485 120.791 120.200 0.176 0.000 2.333 122 E HA -0.163 nan 4.350 nan 0.000 0.198 122 E C 1.684 178.370 176.600 0.144 0.000 1.007 122 E CA 2.912 59.425 56.400 0.188 0.000 0.845 122 E CB -0.817 28.963 29.700 0.133 0.000 0.766 122 E HN 0.661 9.069 8.360 0.081 0.000 0.507 123 V N -5.904 114.082 119.914 0.121 0.000 2.970 123 V HA -0.179 nan 4.120 nan 0.000 0.260 123 V C 0.720 176.873 176.094 0.099 0.000 1.100 123 V CA 2.399 64.755 62.300 0.092 0.000 1.122 123 V CB -0.963 30.904 31.823 0.072 0.000 0.721 123 V HN -0.559 7.644 8.190 0.116 0.056 0.483 124 N N -1.177 117.606 118.700 0.139 0.000 2.236 124 N HA 0.168 nan 4.740 nan 0.000 0.196 124 N C -2.028 173.529 175.510 0.080 0.000 1.114 124 N CA 0.688 53.805 53.050 0.111 0.000 0.859 124 N CB 1.131 39.707 38.487 0.149 0.000 0.982 124 N HN 0.023 8.348 8.380 0.190 0.168 0.493 125 L N -0.942 120.342 121.223 0.103 0.000 2.344 125 L HA 0.459 nan 4.340 nan 0.000 0.272 125 L C -1.459 175.450 176.870 0.065 0.000 1.035 125 L CA -0.963 53.919 54.840 0.069 0.000 0.807 125 L CB 2.257 44.386 42.059 0.117 0.000 1.237 125 L HN -0.727 7.395 8.230 0.129 0.185 0.442 126 S N 3.816 119.546 115.700 0.051 0.000 2.733 126 S HA 0.349 nan 4.470 nan 0.000 0.294 126 S C -0.932 173.715 174.600 0.078 0.000 1.149 126 S CA -1.336 56.899 58.200 0.058 0.000 1.034 126 S CB 1.548 64.770 63.200 0.037 0.000 1.015 126 S HN 0.453 8.780 8.310 0.029 0.000 0.486 127 V N -0.157 119.822 119.914 0.109 0.000 3.249 127 V HA 0.467 nan 4.120 nan 0.000 0.338 127 V C -0.713 175.437 176.094 0.094 0.000 1.363 127 V CA -1.026 61.366 62.300 0.153 0.000 1.205 127 V CB -1.159 30.816 31.823 0.253 0.000 1.164 127 V HN 0.536 8.787 8.190 0.101 0.000 0.458 128 R N -2.591 117.946 120.500 0.061 0.000 2.734 128 R HA 0.365 nan 4.340 nan 0.000 0.242 128 R C -1.991 174.327 176.300 0.030 0.000 1.617 128 R CA 0.350 56.472 56.100 0.036 0.000 1.572 128 R CB 0.299 30.612 30.300 0.022 0.000 1.477 128 R HN -0.472 7.756 8.270 0.059 0.078 0.707 129 E N 0.000 120.220 120.200 0.033 0.000 2.725 129 E HA 0.000 nan 4.350 nan 0.000 0.291 129 E CA 0.000 56.415 56.400 0.025 0.000 0.976 129 E CB 0.000 29.714 29.700 0.023 0.000 0.812 129 E HN 0.000 8.385 8.360 0.041 0.000 0.440