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 2wj9_1_B DATA FIRST_RESID 8 DATA SEQUENCE TTSSACAPET GLQQLVATIV PDEQRISFWP QHFGLIPQWV TLEPRVFGWM DATA SEQUENCE DRLcENYcGG IWNLYTLNNG GAFMAPEPXX XXXETWVLFN AMNGNRAEMS DATA SEQUENCE PEAAGIAACL MTYSHHACRT ECYAMTVHYY RLRDYALQHP ECSAIMRIID 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.546 174.700 -0.257 0.000 1.109 8 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 8 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 9 T N 0.113 114.528 114.554 -0.232 0.000 3.132 9 T HA 0.420 4.767 4.350 -0.005 0.000 0.274 9 T C 0.492 175.050 174.700 -0.238 0.000 1.011 9 T CA 0.711 62.606 62.100 -0.341 0.000 0.899 9 T CB -0.038 68.692 68.868 -0.229 0.000 1.089 9 T HN 0.198 nan 8.240 nan 0.000 0.543 10 S N 1.227 116.868 115.700 -0.098 0.000 3.631 10 S HA -0.173 4.294 4.470 -0.005 0.000 0.366 10 S C 0.568 175.063 174.600 -0.174 0.000 0.993 10 S CA 0.629 58.758 58.200 -0.118 0.000 1.167 10 S CB -2.379 60.723 63.200 -0.164 0.000 0.909 10 S HN 1.095 nan 8.310 nan 0.000 0.478 11 S N 0.770 116.396 115.700 -0.124 0.000 2.563 11 S HA 0.409 4.876 4.470 -0.005 0.000 0.269 11 S C 1.562 176.102 174.600 -0.099 0.000 1.364 11 S CA 0.162 58.300 58.200 -0.103 0.000 1.010 11 S CB 0.764 63.918 63.200 -0.078 0.000 0.877 11 S HN 1.070 nan 8.310 nan 0.000 0.549 12 A N 2.348 125.121 122.820 -0.078 0.000 2.119 12 A HA 0.113 4.430 4.320 -0.005 0.000 0.217 12 A C 1.385 178.935 177.584 -0.057 0.000 1.153 12 A CA 0.540 52.538 52.037 -0.065 0.000 0.692 12 A CB -0.891 18.079 19.000 -0.050 0.000 0.799 12 A HN 0.856 nan 8.150 nan 0.000 0.458 13 C N 1.523 120.791 119.300 -0.054 0.000 2.576 13 C HA 0.599 5.056 4.460 -0.005 0.000 0.401 13 C C 1.021 175.985 174.990 -0.043 0.000 1.314 13 C CA -0.739 58.252 59.018 -0.045 0.000 1.855 13 C CB -0.942 26.774 27.740 -0.040 0.000 2.537 13 C HN 0.650 nan 8.230 nan 0.000 0.578 14 A N 7.911 130.709 122.820 -0.037 0.000 2.454 14 A HA 0.430 4.747 4.320 -0.005 0.000 0.260 14 A C -0.903 176.667 177.584 -0.024 0.000 1.106 14 A CA -0.732 51.286 52.037 -0.031 0.000 0.780 14 A CB -0.009 18.973 19.000 -0.029 0.000 1.044 14 A HN 0.851 nan 8.150 nan 0.000 0.498 15 P HA -0.096 nan 4.420 nan 0.000 0.216 15 P C 0.017 177.311 177.300 -0.009 0.000 1.153 15 P CA 1.383 64.476 63.100 -0.012 0.000 0.858 15 P CB 0.250 31.947 31.700 -0.005 0.000 0.789 16 E N -2.138 118.057 120.200 -0.008 0.000 2.383 16 E HA 0.384 4.731 4.350 -0.005 0.000 0.275 16 E C -0.646 175.948 176.600 -0.010 0.000 0.918 16 E CA -0.668 55.727 56.400 -0.007 0.000 0.764 16 E CB 2.038 31.737 29.700 -0.001 0.000 1.252 16 E HN -0.064 nan 8.360 nan 0.000 0.449 17 T N -1.639 112.908 114.554 -0.012 0.000 2.937 17 T HA 0.781 5.128 4.350 -0.005 0.000 0.283 17 T C 0.802 175.495 174.700 -0.011 0.000 1.012 17 T CA 0.008 62.099 62.100 -0.015 0.000 0.997 17 T CB 1.490 70.346 68.868 -0.020 0.000 1.136 17 T HN 0.862 nan 8.240 nan 0.000 0.551 18 G N 0.473 109.265 108.800 -0.013 0.000 2.539 18 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.256 18 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.256 18 G C -0.591 174.306 174.900 -0.005 0.000 1.233 18 G CA -0.220 44.874 45.100 -0.010 0.000 0.936 18 G HN 1.005 nan 8.290 nan 0.000 0.571 19 L N 1.137 122.358 121.223 -0.003 0.000 2.349 19 L HA 0.619 4.956 4.340 -0.005 0.000 0.275 19 L C 0.590 177.463 176.870 0.005 0.000 1.115 19 L CA -0.018 54.823 54.840 0.001 0.000 0.820 19 L CB 1.400 43.459 42.059 -0.001 0.000 1.135 19 L HN 0.823 nan 8.230 nan 0.000 0.445 20 Q N 2.611 122.418 119.800 0.011 0.000 2.295 20 Q HA 0.211 4.548 4.340 -0.005 0.000 0.268 20 Q C -1.277 174.739 176.000 0.027 0.000 1.010 20 Q CA -0.925 54.889 55.803 0.017 0.000 0.856 20 Q CB 2.292 31.041 28.738 0.019 0.000 1.349 20 Q HN 0.505 nan 8.270 nan 0.000 0.412 21 Q N 3.683 123.500 119.800 0.027 0.000 2.281 21 Q HA 0.317 4.654 4.340 -0.005 0.000 0.267 21 Q C -1.555 174.482 176.000 0.063 0.000 1.053 21 Q CA 0.360 56.185 55.803 0.037 0.000 0.905 21 Q CB 0.457 29.211 28.738 0.027 0.000 1.195 21 Q HN 0.601 nan 8.270 nan 0.000 0.398 22 L N 4.183 125.468 121.223 0.102 0.000 2.325 22 L HA 0.657 4.994 4.340 -0.005 0.000 0.279 22 L C -0.664 176.332 176.870 0.209 0.000 1.054 22 L CA -1.060 53.876 54.840 0.160 0.000 0.804 22 L CB 1.538 43.743 42.059 0.244 0.000 1.200 22 L HN 0.393 nan 8.230 nan 0.000 0.436 23 V N 1.765 121.760 119.914 0.134 0.000 2.686 23 V HA 0.604 4.721 4.120 -0.005 0.000 0.306 23 V C -0.181 175.918 176.094 0.007 0.000 1.065 23 V CA -0.663 61.705 62.300 0.114 0.000 0.894 23 V CB 1.926 33.794 31.823 0.075 0.000 1.004 23 V HN 0.858 nan 8.190 nan 0.000 0.424 24 A N 2.941 125.751 122.820 -0.016 0.000 2.301 24 A HA 0.845 5.162 4.320 -0.005 0.000 0.312 24 A C 0.024 177.648 177.584 0.066 0.000 1.182 24 A CA -0.321 51.688 52.037 -0.045 0.000 0.826 24 A CB 0.807 19.752 19.000 -0.092 0.000 1.134 24 A HN 0.761 nan 8.150 nan 0.000 0.501 25 T N 2.816 117.430 114.554 0.100 0.000 2.848 25 T HA 0.399 4.746 4.350 -0.005 0.000 0.285 25 T C 0.072 174.837 174.700 0.108 0.000 0.995 25 T CA -0.198 61.968 62.100 0.109 0.000 0.970 25 T CB 1.031 69.927 68.868 0.046 0.000 0.976 25 T HN 0.628 nan 8.240 nan 0.000 0.441 26 I N 3.338 123.946 120.570 0.063 0.000 2.692 26 I HA 0.168 4.335 4.170 -0.005 0.000 0.284 26 I C -0.154 175.814 176.117 -0.249 0.000 1.159 26 I CA -0.178 60.950 61.300 -0.287 0.000 1.423 26 I CB 0.615 38.461 38.000 -0.257 0.000 1.380 26 I HN 0.296 nan 8.210 nan 0.000 0.580 27 V N 9.168 128.855 119.914 -0.378 0.000 2.488 27 V HA 0.203 4.320 4.120 -0.005 0.000 0.277 27 V C -1.931 174.057 176.094 -0.176 0.000 1.046 27 V CA -1.279 60.884 62.300 -0.227 0.000 0.986 27 V CB 0.485 32.139 31.823 -0.282 0.000 0.989 27 V HN 0.702 nan 8.190 nan 0.000 0.475 28 P HA 0.075 nan 4.420 nan 0.000 0.267 28 P C 0.467 177.732 177.300 -0.058 0.000 1.200 28 P CA -0.097 62.965 63.100 -0.064 0.000 0.772 28 P CB 0.566 32.248 31.700 -0.030 0.000 0.855 29 D N 1.507 121.878 120.400 -0.047 0.000 2.158 29 D HA -0.179 4.458 4.640 -0.005 0.000 0.197 29 D C 1.473 177.769 176.300 -0.008 0.000 0.995 29 D CA 1.483 55.465 54.000 -0.030 0.000 0.846 29 D CB -0.126 40.664 40.800 -0.017 0.000 0.941 29 D HN 0.569 nan 8.370 nan 0.000 0.456 30 E N 0.260 120.458 120.200 -0.004 0.000 2.085 30 E HA -0.191 4.156 4.350 -0.005 0.000 0.194 30 E C 1.737 178.349 176.600 0.019 0.000 0.994 30 E CA 0.938 57.344 56.400 0.009 0.000 0.801 30 E CB -0.112 29.592 29.700 0.007 0.000 0.743 30 E HN 0.418 nan 8.360 nan 0.000 0.453 31 Q N -0.253 119.557 119.800 0.017 0.000 2.319 31 Q HA 0.159 4.496 4.340 -0.005 0.000 0.202 31 Q C 1.657 177.693 176.000 0.061 0.000 0.896 31 Q CA -0.273 55.554 55.803 0.040 0.000 0.942 31 Q CB 0.441 29.206 28.738 0.044 0.000 1.083 31 Q HN 0.140 nan 8.270 nan 0.000 0.510 32 R N 0.620 121.138 120.500 0.029 0.000 2.096 32 R HA -0.167 4.170 4.340 -0.005 0.000 0.240 32 R C 1.984 178.354 176.300 0.117 0.000 1.139 32 R CA 1.365 57.479 56.100 0.023 0.000 0.952 32 R CB -0.283 30.015 30.300 -0.004 0.000 0.854 32 R HN 0.198 nan 8.270 nan 0.000 0.436 33 I N 0.701 121.343 120.570 0.120 0.000 2.614 33 I HA -0.154 4.013 4.170 -0.005 0.000 0.258 33 I C 1.361 177.594 176.117 0.194 0.000 1.189 33 I CA 1.496 62.895 61.300 0.165 0.000 1.462 33 I CB -0.002 38.074 38.000 0.126 0.000 1.092 33 I HN -0.050 nan 8.210 nan 0.000 0.442 34 S N -0.242 115.550 115.700 0.153 0.000 2.558 34 S HA 0.013 4.480 4.470 -0.005 0.000 0.217 34 S C 1.595 176.276 174.600 0.135 0.000 0.975 34 S CA 0.057 58.327 58.200 0.118 0.000 0.912 34 S CB -0.521 62.714 63.200 0.057 0.000 0.776 34 S HN 0.546 nan 8.310 nan 0.000 0.526 35 F N 1.594 121.562 119.950 0.029 0.000 2.065 35 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 35 F C 1.655 177.479 175.800 0.040 0.000 1.112 35 F CA 1.628 59.621 58.000 -0.012 0.000 1.212 35 F CB -0.415 38.438 39.000 -0.245 0.000 0.975 35 F HN 0.250 nan 8.300 nan 0.000 0.476 36 W N 1.142 122.564 121.300 0.204 0.000 2.378 36 W HA -0.101 4.556 4.660 -0.005 0.000 0.313 36 W C -0.240 176.143 176.519 -0.227 0.000 1.197 36 W CA 1.332 58.733 57.345 0.093 0.000 1.304 36 W CB -2.079 27.559 29.460 0.295 0.000 1.148 36 W HN 0.064 nan 8.180 nan 0.000 0.494 37 P HA -0.227 nan 4.420 nan 0.000 0.217 37 P C 1.310 178.338 177.300 -0.454 0.000 1.151 37 P CA 1.837 64.429 63.100 -0.846 0.000 0.828 37 P CB -0.241 31.055 31.700 -0.673 0.000 0.788 38 Q N -0.718 118.900 119.800 -0.303 0.000 2.084 38 Q HA -0.192 4.145 4.340 -0.005 0.000 0.202 38 Q C 2.016 177.706 176.000 -0.516 0.000 0.978 38 Q CA 1.449 57.025 55.803 -0.379 0.000 0.844 38 Q CB -0.248 28.262 28.738 -0.379 0.000 0.898 38 Q HN 0.388 nan 8.270 nan 0.000 0.426 39 H N -2.338 116.524 119.070 -0.347 0.000 2.654 39 H HA 0.088 4.641 4.556 -0.005 0.000 0.264 39 H C 0.363 175.365 175.328 -0.543 0.000 0.954 39 H CA 0.524 56.285 56.048 -0.478 0.000 1.199 39 H CB 0.618 29.928 29.762 -0.754 0.000 1.446 39 H HN 0.284 nan 8.280 nan 0.000 0.516 40 F N -0.895 118.986 119.950 -0.116 0.000 2.798 40 F HA 0.270 4.795 4.527 -0.004 0.000 0.328 40 F C 2.202 177.904 175.800 -0.163 0.000 1.098 40 F CA -0.130 57.862 58.000 -0.012 0.000 1.172 40 F CB 0.619 39.708 39.000 0.147 0.000 1.072 40 F HN 0.014 nan 8.300 nan 0.000 0.555 41 G N 0.590 109.186 108.800 -0.340 0.000 2.535 41 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.218 41 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.218 41 G C 1.429 176.266 174.900 -0.105 0.000 1.122 41 G CA 0.615 45.308 45.100 -0.679 0.000 0.769 41 G HN 0.351 nan 8.290 nan 0.000 0.549 42 L N -0.087 121.149 121.223 0.022 0.000 2.558 42 L HA 0.339 4.676 4.340 -0.005 0.000 0.225 42 L C 0.548 177.539 176.870 0.202 0.000 1.128 42 L CA -0.053 54.850 54.840 0.107 0.000 0.868 42 L CB 0.055 42.148 42.059 0.057 0.000 1.006 42 L HN 0.109 nan 8.230 nan 0.000 0.454 43 I N 0.521 121.275 120.570 0.306 0.000 2.353 43 I HA 0.254 4.421 4.170 -0.005 0.000 0.293 43 I C -2.112 174.243 176.117 0.396 0.000 0.992 43 I CA -2.160 59.342 61.300 0.337 0.000 1.268 43 I CB 1.218 39.461 38.000 0.405 0.000 1.387 43 I HN -0.269 nan 8.210 nan 0.000 0.478 44 P HA 0.003 nan 4.420 nan 0.000 0.265 44 P C -0.661 176.796 177.300 0.262 0.000 1.193 44 P CA 0.172 63.391 63.100 0.198 0.000 0.765 44 P CB 0.300 32.055 31.700 0.091 0.000 0.823 45 Q N 0.394 120.244 119.800 0.085 0.000 2.494 45 Q HA -0.192 4.145 4.340 -0.005 0.000 0.272 45 Q C 0.870 176.827 176.000 -0.071 0.000 1.145 45 Q CA 0.486 56.271 55.803 -0.029 0.000 0.943 45 Q CB -1.698 27.101 28.738 0.102 0.000 1.338 45 Q HN 0.767 nan 8.270 nan 0.000 0.492 46 W N -1.703 119.637 121.300 0.066 0.000 2.364 46 W HA -0.101 4.557 4.660 -0.004 0.000 0.281 46 W C 1.256 177.686 176.519 -0.147 0.000 1.219 46 W CA 0.900 58.254 57.345 0.016 0.000 1.220 46 W CB -0.856 28.706 29.460 0.170 0.000 1.127 46 W HN 0.201 nan 8.180 nan 0.000 0.556 47 V N 3.081 122.643 119.914 -0.588 0.000 2.913 47 V HA -0.209 3.908 4.120 -0.005 0.000 0.260 47 V C 2.557 178.416 176.094 -0.392 0.000 1.098 47 V CA 2.766 64.753 62.300 -0.521 0.000 1.121 47 V CB -0.687 30.676 31.823 -0.766 0.000 0.714 47 V HN 0.403 nan 8.190 nan 0.000 0.487 48 T N -3.293 111.044 114.554 -0.362 0.000 3.081 48 T HA 0.090 4.437 4.350 -0.005 0.000 0.250 48 T C 1.723 176.186 174.700 -0.395 0.000 1.100 48 T CA 0.613 62.522 62.100 -0.320 0.000 1.038 48 T CB -0.109 68.617 68.868 -0.236 0.000 0.962 48 T HN 0.418 nan 8.240 nan 0.000 0.516 49 L N 0.811 121.716 121.223 -0.529 0.000 2.046 49 L HA -0.050 4.287 4.340 -0.005 0.000 0.208 49 L C 2.954 179.443 176.870 -0.634 0.000 1.077 49 L CA 2.074 56.563 54.840 -0.585 0.000 0.747 49 L CB -0.540 41.116 42.059 -0.672 0.000 0.896 49 L HN 0.416 nan 8.230 nan 0.000 0.432 50 E N 0.379 120.018 120.200 -0.935 0.000 2.038 50 E HA -0.214 4.133 4.350 -0.005 0.000 0.195 50 E C -0.525 175.856 176.600 -0.366 0.000 1.000 50 E CA 1.495 57.517 56.400 -0.631 0.000 0.803 50 E CB -0.676 28.716 29.700 -0.513 0.000 0.750 50 E HN 0.249 nan 8.360 nan 0.000 0.448 51 P HA -0.179 nan 4.420 nan 0.000 0.216 51 P C 0.844 178.083 177.300 -0.102 0.000 1.150 51 P CA 1.596 64.653 63.100 -0.073 0.000 0.843 51 P CB -0.082 31.550 31.700 -0.112 0.000 0.787 52 R N -0.814 119.589 120.500 -0.163 0.000 2.092 52 R HA -0.055 4.282 4.340 -0.005 0.000 0.231 52 R C 2.141 178.447 176.300 0.010 0.000 1.119 52 R CA 1.073 57.114 56.100 -0.099 0.000 0.970 52 R CB -1.107 29.141 30.300 -0.086 0.000 0.864 52 R HN 0.103 nan 8.270 nan 0.000 0.440 53 V N 0.593 120.466 119.914 -0.069 0.000 2.295 53 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 53 V C 1.963 177.997 176.094 -0.100 0.000 1.049 53 V CA 1.761 64.024 62.300 -0.061 0.000 1.024 53 V CB -0.532 31.170 31.823 -0.201 0.000 0.648 53 V HN 0.138 nan 8.190 nan 0.000 0.447 54 F N 1.511 121.357 119.950 -0.172 0.000 2.171 54 F HA -0.043 4.481 4.527 -0.005 0.000 0.300 54 F C 2.382 178.083 175.800 -0.165 0.000 1.090 54 F CA 1.227 59.069 58.000 -0.264 0.000 1.293 54 F CB -1.487 37.324 39.000 -0.316 0.000 1.013 54 F HN 0.189 nan 8.300 nan 0.000 0.486 55 G N -1.150 107.658 108.800 0.013 0.000 2.421 55 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.216 55 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.216 55 G C 1.526 176.337 174.900 -0.148 0.000 1.171 55 G CA 0.640 45.665 45.100 -0.126 0.000 0.775 55 G HN 0.403 nan 8.290 nan 0.000 0.543 56 W N -0.185 121.081 121.300 -0.057 0.000 2.358 56 W HA 0.011 4.669 4.660 -0.004 0.000 0.303 56 W C 2.667 179.188 176.519 0.002 0.000 1.208 56 W CA 1.001 58.321 57.345 -0.042 0.000 1.274 56 W CB -0.204 29.227 29.460 -0.049 0.000 1.138 56 W HN 0.178 nan 8.180 nan 0.000 0.515 57 M N 0.516 120.264 119.600 0.246 0.000 2.159 57 M HA -0.190 4.287 4.480 -0.005 0.000 0.263 57 M C 1.293 177.660 176.300 0.112 0.000 1.063 57 M CA 1.864 57.296 55.300 0.220 0.000 1.110 57 M CB -0.737 32.016 32.600 0.255 0.000 1.374 57 M HN -0.202 nan 8.290 nan 0.000 0.411 58 D N -0.603 119.825 120.400 0.046 0.000 2.144 58 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 58 D C 2.144 178.445 176.300 0.001 0.000 0.978 58 D CA 1.042 55.034 54.000 -0.012 0.000 0.833 58 D CB -0.206 40.563 40.800 -0.052 0.000 0.961 58 D HN 0.407 nan 8.370 nan 0.000 0.470 59 R N -0.104 120.400 120.500 0.008 0.000 2.075 59 R HA 0.040 4.377 4.340 -0.005 0.000 0.232 59 R C 2.414 178.773 176.300 0.097 0.000 1.126 59 R CA 0.596 56.708 56.100 0.020 0.000 0.963 59 R CB -0.146 30.135 30.300 -0.031 0.000 0.858 59 R HN 0.212 nan 8.270 nan 0.000 0.435 60 L N -0.132 121.177 121.223 0.143 0.000 2.179 60 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 60 L C 1.285 178.237 176.870 0.137 0.000 1.096 60 L CA -0.076 54.855 54.840 0.151 0.000 0.779 60 L CB -0.088 42.077 42.059 0.176 0.000 0.922 60 L HN 0.218 nan 8.230 nan 0.000 0.443 61 c N 1.204 119.855 118.600 0.085 0.000 2.648 61 c HA -0.019 4.548 4.570 -0.005 0.000 0.415 61 c C 1.943 176.057 174.090 0.041 0.000 1.366 61 c CA -0.264 56.077 56.329 0.020 0.000 1.756 61 c CB 0.275 42.719 42.510 -0.111 0.000 2.549 61 c HN 0.522 nan 8.230 nan 0.000 0.597 62 E N 3.603 123.836 120.200 0.056 0.000 2.046 62 E HA -0.084 4.263 4.350 -0.005 0.000 0.190 62 E C 1.168 177.781 176.600 0.022 0.000 0.982 62 E CA 1.353 57.789 56.400 0.061 0.000 0.800 62 E CB 0.182 29.923 29.700 0.069 0.000 0.756 62 E HN 0.836 nan 8.360 nan 0.000 0.449 63 N N -1.715 116.987 118.700 0.003 0.000 2.683 63 N HA 0.040 4.777 4.740 -0.005 0.000 0.135 63 N C -1.137 174.388 175.510 0.025 0.000 1.546 63 N CA -0.221 52.841 53.050 0.021 0.000 1.140 63 N CB -0.025 38.487 38.487 0.042 0.000 1.077 63 N HN -0.008 nan 8.380 nan 0.000 0.390 64 Y N 1.299 121.528 120.300 -0.118 0.000 2.328 64 Y HA 0.379 4.926 4.550 -0.005 0.000 0.337 64 Y C 0.384 176.068 175.900 -0.360 0.000 0.966 64 Y CA -0.713 57.284 58.100 -0.172 0.000 1.136 64 Y CB 0.885 39.288 38.460 -0.094 0.000 1.170 64 Y HN 0.318 nan 8.280 nan 0.000 0.470 65 c N 2.495 120.366 118.600 -1.214 0.000 3.162 65 c HA 0.685 5.252 4.570 -0.005 0.000 0.253 65 c C 1.457 174.675 174.090 -1.453 0.000 1.906 65 c CA 0.851 56.059 56.329 -1.867 0.000 1.580 65 c CB -0.324 41.048 42.510 -1.897 0.000 1.529 65 c HN 1.228 nan 8.230 nan 0.000 0.769 66 G N 0.037 108.234 108.800 -1.005 0.000 2.498 66 G HA2 0.326 4.283 3.960 -0.005 0.000 0.251 66 G HA3 0.326 4.283 3.960 -0.005 0.000 0.251 66 G C 0.356 175.437 174.900 0.302 0.000 1.170 66 G CA 0.067 44.937 45.100 -0.383 0.000 0.944 66 G HN 2.271 nan 8.290 nan 0.000 0.567 67 G N -1.933 107.085 108.800 0.364 0.000 2.756 67 G HA2 0.339 4.296 3.960 -0.005 0.000 0.678 67 G HA3 0.339 4.296 3.960 -0.005 0.000 0.678 67 G C -0.524 174.625 174.900 0.415 0.000 1.349 67 G CA 0.001 45.342 45.100 0.401 0.000 0.847 67 G HN 1.692 nan 8.290 nan 0.000 0.548 68 I N -0.064 120.668 120.570 0.271 0.000 2.362 68 I HA 0.442 4.609 4.170 -0.005 0.000 0.289 68 I C -0.517 175.753 176.117 0.255 0.000 0.994 68 I CA -0.791 60.685 61.300 0.293 0.000 1.158 68 I CB 1.177 39.275 38.000 0.164 0.000 1.315 68 I HN 0.512 nan 8.210 nan 0.000 0.451 69 W N 5.771 127.183 121.300 0.186 0.000 2.390 69 W HA 0.412 5.069 4.660 -0.005 0.000 0.312 69 W C 0.236 176.801 176.519 0.078 0.000 1.123 69 W CA -0.225 57.238 57.345 0.197 0.000 1.202 69 W CB 0.689 30.349 29.460 0.334 0.000 1.251 69 W HN 0.437 nan 8.180 nan 0.000 0.511 70 N N 1.920 120.703 118.700 0.139 0.000 2.432 70 N HA 0.683 5.420 4.740 -0.005 0.000 0.292 70 N C -1.193 174.100 175.510 -0.360 0.000 1.193 70 N CA -1.000 51.953 53.050 -0.162 0.000 0.878 70 N CB 1.492 39.765 38.487 -0.356 0.000 1.252 70 N HN 0.097 nan 8.380 nan 0.000 0.520 71 L N 1.434 122.237 121.223 -0.701 0.000 2.325 71 L HA 0.528 4.865 4.340 -0.005 0.000 0.278 71 L C -1.260 174.917 176.870 -1.154 0.000 1.023 71 L CA -0.703 53.554 54.840 -0.973 0.000 0.811 71 L CB 0.587 41.847 42.059 -1.333 0.000 1.249 71 L HN 0.488 nan 8.230 nan 0.000 0.431 72 Y N -0.248 119.591 120.300 -0.769 0.000 2.492 72 Y HA 0.473 5.020 4.550 -0.005 0.000 0.346 72 Y C 0.389 176.056 175.900 -0.388 0.000 0.997 72 Y CA -0.900 56.809 58.100 -0.651 0.000 1.025 72 Y CB 2.482 40.270 38.460 -1.121 0.000 1.263 72 Y HN 0.565 nan 8.280 nan 0.000 0.454 73 T N 0.536 115.053 114.554 -0.062 0.000 2.925 73 T HA 0.831 5.178 4.350 -0.005 0.000 0.285 73 T C -0.836 173.872 174.700 0.014 0.000 1.021 73 T CA -0.800 61.283 62.100 -0.027 0.000 1.042 73 T CB 1.179 70.030 68.868 -0.030 0.000 1.037 73 T HN 0.507 nan 8.240 nan 0.000 0.481 74 L N 2.506 123.749 121.223 0.033 0.000 2.334 74 L HA 0.448 4.785 4.340 -0.005 0.000 0.273 74 L C 1.163 178.045 176.870 0.020 0.000 1.013 74 L CA -1.240 53.607 54.840 0.011 0.000 0.816 74 L CB 1.707 43.776 42.059 0.017 0.000 1.278 74 L HN 0.849 nan 8.230 nan 0.000 0.431 75 N N 0.665 119.376 118.700 0.019 0.000 2.521 75 N HA -0.123 4.614 4.740 -0.005 0.000 0.188 75 N C 0.442 175.965 175.510 0.022 0.000 1.146 75 N CA 0.263 53.328 53.050 0.024 0.000 0.893 75 N CB -0.449 38.054 38.487 0.027 0.000 0.975 75 N HN 0.665 nan 8.380 nan 0.000 0.451 76 N N -0.808 117.908 118.700 0.026 0.000 2.230 76 N HA 0.166 4.903 4.740 -0.005 0.000 0.202 76 N C 1.041 176.553 175.510 0.003 0.000 1.119 76 N CA 0.340 53.401 53.050 0.019 0.000 0.851 76 N CB -0.019 38.488 38.487 0.033 0.000 0.990 76 N HN 0.250 nan 8.380 nan 0.000 0.497 77 G N -1.506 107.297 108.800 0.005 0.000 2.176 77 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.232 77 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.232 77 G C 0.408 175.295 174.900 -0.022 0.000 0.986 77 G CA -0.078 45.012 45.100 -0.017 0.000 0.643 77 G HN 0.760 nan 8.290 nan 0.000 0.522 78 G N -0.374 108.450 108.800 0.040 0.000 2.616 78 G HA2 0.812 4.769 3.960 -0.005 0.000 0.268 78 G HA3 0.812 4.769 3.960 -0.005 0.000 0.268 78 G C 0.051 175.067 174.900 0.193 0.000 1.213 78 G CA 0.628 45.825 45.100 0.161 0.000 0.926 78 G HN 1.784 nan 8.290 nan 0.000 0.523 79 A N -0.805 122.240 122.820 0.375 0.000 2.605 79 A HA 0.797 5.114 4.320 -0.005 0.000 0.294 79 A C -0.986 177.031 177.584 0.720 0.000 1.062 79 A CA -0.488 51.755 52.037 0.344 0.000 0.682 79 A CB 0.926 19.883 19.000 -0.071 0.000 1.278 79 A HN 1.945 nan 8.150 nan 0.000 0.410 80 F N -0.842 119.363 119.950 0.425 0.000 2.877 80 F HA 0.850 5.374 4.527 -0.006 0.000 0.319 80 F C -0.985 174.975 175.800 0.267 0.000 1.174 80 F CA -1.094 57.141 58.000 0.393 0.000 0.903 80 F CB 1.353 40.510 39.000 0.261 0.000 1.357 80 F HN 0.812 nan 8.300 nan 0.000 0.472 81 M N 1.835 121.676 119.600 0.402 0.000 2.457 81 M HA 0.994 5.471 4.480 -0.005 0.000 0.300 81 M C -1.568 175.048 176.300 0.526 0.000 1.141 81 M CA -0.675 54.802 55.300 0.296 0.000 0.901 81 M CB 2.335 35.119 32.600 0.308 0.000 1.687 81 M HN 1.423 nan 8.290 nan 0.000 0.449 82 A N 2.132 125.179 122.820 0.379 0.000 2.601 82 A HA 0.926 5.243 4.320 -0.005 0.000 0.291 82 A C -3.242 174.168 177.584 -0.290 0.000 1.075 82 A CA -1.295 50.726 52.037 -0.026 0.000 0.671 82 A CB 1.213 20.288 19.000 0.124 0.000 1.277 82 A HN 0.584 nan 8.150 nan 0.000 0.417 83 P HA 0.209 nan 4.420 nan 0.000 0.271 83 P C -0.300 176.887 177.300 -0.189 0.000 1.233 83 P CA -0.182 62.628 63.100 -0.484 0.000 0.789 83 P CB 0.400 31.730 31.700 -0.617 0.000 0.951 84 E N 2.026 122.175 120.200 -0.084 0.000 2.442 84 E HA 0.022 4.369 4.350 -0.005 0.000 0.262 84 E C -1.666 174.885 176.600 -0.082 0.000 1.004 84 E CA -1.230 55.167 56.400 -0.004 0.000 0.928 84 E CB -0.111 29.593 29.700 0.007 0.000 0.937 84 E HN 0.309 nan 8.360 nan 0.000 0.446 92 T N 2.903 117.464 114.554 0.011 0.000 2.916 92 T HA 0.669 5.016 4.350 -0.005 0.000 0.305 92 T C -1.718 173.115 174.700 0.222 0.000 1.119 92 T CA -0.449 61.653 62.100 0.004 0.000 1.008 92 T CB 0.655 69.542 68.868 0.033 0.000 1.129 92 T HN 0.305 nan 8.240 nan 0.000 0.480 93 W N 2.891 124.204 121.300 0.022 0.000 2.627 93 W HA 0.663 5.321 4.660 -0.005 0.000 0.339 93 W C -0.762 175.781 176.519 0.041 0.000 1.058 93 W CA -1.189 56.175 57.345 0.032 0.000 1.223 93 W CB 1.170 30.646 29.460 0.027 0.000 1.389 93 W HN 0.365 nan 8.180 nan 0.000 0.541 94 V N 4.859 124.934 119.914 0.268 0.000 2.394 94 V HA 0.370 4.487 4.120 -0.005 0.000 0.282 94 V C -0.220 175.981 176.094 0.178 0.000 1.031 94 V CA -0.718 61.692 62.300 0.182 0.000 0.881 94 V CB 0.801 32.702 31.823 0.129 0.000 0.982 94 V HN 0.221 nan 8.190 nan 0.000 0.451 95 L N 5.102 126.437 121.223 0.186 0.000 2.330 95 L HA 0.670 5.007 4.340 -0.005 0.000 0.271 95 L C -0.746 176.270 176.870 0.244 0.000 1.013 95 L CA -0.265 54.689 54.840 0.190 0.000 0.816 95 L CB 1.739 43.900 42.059 0.169 0.000 1.287 95 L HN 0.611 nan 8.230 nan 0.000 0.435 96 F N 2.248 122.239 119.950 0.068 0.000 2.573 96 F HA 0.492 5.016 4.527 -0.005 0.000 0.316 96 F C -0.713 175.129 175.800 0.071 0.000 1.148 96 F CA -0.713 57.322 58.000 0.059 0.000 0.940 96 F CB 1.332 40.360 39.000 0.046 0.000 1.214 96 F HN 0.437 nan 8.300 nan 0.000 0.448 97 N N 4.445 122.741 118.700 -0.674 0.000 2.469 97 N HA 0.426 5.163 4.740 -0.005 0.000 0.253 97 N C 0.448 175.414 175.510 -0.907 0.000 0.970 97 N CA 0.328 53.051 53.050 -0.544 0.000 0.940 97 N CB 1.818 40.160 38.487 -0.242 0.000 1.128 97 N HN 0.800 nan 8.380 nan 0.000 0.503 98 A N 4.461 126.898 122.820 -0.638 0.000 2.015 98 A HA -0.111 4.206 4.320 -0.005 0.000 0.219 98 A C 1.989 179.486 177.584 -0.145 0.000 1.163 98 A CA 1.075 52.910 52.037 -0.337 0.000 0.646 98 A CB -0.339 18.659 19.000 -0.004 0.000 0.806 98 A HN 0.795 nan 8.150 nan 0.000 0.448 99 M N 0.338 119.876 119.600 -0.103 0.000 2.117 99 M HA -0.172 4.305 4.480 -0.005 0.000 0.262 99 M C 1.592 177.864 176.300 -0.046 0.000 1.065 99 M CA 1.879 57.161 55.300 -0.030 0.000 1.114 99 M CB -0.374 32.237 32.600 0.019 0.000 1.361 99 M HN 0.718 nan 8.290 nan 0.000 0.408 100 N N -1.273 117.369 118.700 -0.096 0.000 2.181 100 N HA 0.186 4.923 4.740 -0.005 0.000 0.207 100 N C 0.945 176.419 175.510 -0.060 0.000 1.182 100 N CA 0.690 53.701 53.050 -0.065 0.000 0.893 100 N CB 0.237 38.691 38.487 -0.055 0.000 1.032 100 N HN 0.339 nan 8.380 nan 0.000 0.513 101 G N -0.139 108.581 108.800 -0.134 0.000 2.148 101 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.254 101 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.254 101 G C -0.718 174.261 174.900 0.131 0.000 0.981 101 G CA 0.044 45.157 45.100 0.021 0.000 0.670 101 G HN 0.453 nan 8.290 nan 0.000 0.528 102 N N 0.395 119.074 118.700 -0.036 0.000 2.456 102 N HA 0.544 5.281 4.740 -0.005 0.000 0.288 102 N C 0.398 176.017 175.510 0.181 0.000 1.059 102 N CA -0.269 52.826 53.050 0.076 0.000 0.946 102 N CB 0.928 39.423 38.487 0.013 0.000 1.150 102 N HN 0.375 nan 8.380 nan 0.000 0.479 103 R N 0.794 121.453 120.500 0.265 0.000 2.540 103 R HA 0.821 5.158 4.340 -0.005 0.000 0.287 103 R C -0.715 175.670 176.300 0.141 0.000 0.980 103 R CA -0.853 55.406 56.100 0.264 0.000 0.966 103 R CB 1.494 31.930 30.300 0.225 0.000 1.106 103 R HN 0.609 nan 8.270 nan 0.000 0.480 104 A N 1.717 124.614 122.820 0.128 0.000 2.517 104 A HA 0.296 4.613 4.320 -0.005 0.000 0.297 104 A C -1.387 176.256 177.584 0.097 0.000 1.050 104 A CA -0.685 51.405 52.037 0.088 0.000 0.694 104 A CB 1.770 20.806 19.000 0.061 0.000 1.277 104 A HN 0.753 nan 8.150 nan 0.000 0.400 105 E N 2.026 122.272 120.200 0.077 0.000 2.175 105 E HA 0.734 5.081 4.350 -0.005 0.000 0.278 105 E C -0.430 176.203 176.600 0.055 0.000 0.969 105 E CA -0.453 55.996 56.400 0.082 0.000 0.796 105 E CB 0.892 30.633 29.700 0.069 0.000 1.104 105 E HN 0.782 nan 8.360 nan 0.000 0.395 106 M N 0.934 120.567 119.600 0.056 0.000 2.833 106 M HA 0.388 4.865 4.480 -0.005 0.000 0.270 106 M C -0.831 175.426 176.300 -0.072 0.000 1.209 106 M CA -1.038 54.260 55.300 -0.003 0.000 0.826 106 M CB 1.484 34.077 32.600 -0.013 0.000 1.657 106 M HN 0.375 nan 8.290 nan 0.000 0.492 107 S N -0.192 115.427 115.700 -0.134 0.000 2.573 107 S HA 0.322 4.789 4.470 -0.005 0.000 0.277 107 S C -2.203 172.107 174.600 -0.483 0.000 1.346 107 S CA -0.552 57.488 58.200 -0.267 0.000 1.034 107 S CB 0.147 63.235 63.200 -0.186 0.000 0.879 107 S HN 0.645 nan 8.310 nan 0.000 0.528 108 P HA -0.178 nan 4.420 nan 0.000 0.216 108 P C 1.562 178.458 177.300 -0.675 0.000 1.154 108 P CA 1.418 63.733 63.100 -1.308 0.000 0.865 108 P CB 0.016 30.905 31.700 -1.351 0.000 0.789 109 E N -0.450 119.492 120.200 -0.430 0.000 2.049 109 E HA -0.250 4.097 4.350 -0.005 0.000 0.198 109 E C 1.927 178.390 176.600 -0.228 0.000 1.007 109 E CA 1.604 57.850 56.400 -0.256 0.000 0.809 109 E CB -0.514 29.111 29.700 -0.125 0.000 0.749 109 E HN 0.079 nan 8.360 nan 0.000 0.450 110 A N 1.183 123.854 122.820 -0.247 0.000 1.902 110 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 110 A C 2.398 179.875 177.584 -0.178 0.000 1.181 110 A CA 1.927 53.781 52.037 -0.305 0.000 0.623 110 A CB -0.726 18.116 19.000 -0.263 0.000 0.818 110 A HN 0.414 nan 8.150 nan 0.000 0.443 111 A N -0.360 122.405 122.820 -0.093 0.000 1.883 111 A HA 0.037 4.354 4.320 -0.005 0.000 0.217 111 A C 2.445 180.115 177.584 0.143 0.000 1.186 111 A CA 2.133 54.226 52.037 0.094 0.000 0.624 111 A CB -1.487 17.711 19.000 0.330 0.000 0.822 111 A HN 0.777 nan 8.150 nan 0.000 0.444 112 G N -0.134 108.707 108.800 0.068 0.000 2.418 112 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 112 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 112 G C 1.532 176.513 174.900 0.134 0.000 1.158 112 G CA 1.116 46.324 45.100 0.180 0.000 0.771 112 G HN 0.494 nan 8.290 nan 0.000 0.545 113 I N 1.402 121.944 120.570 -0.046 0.000 2.163 113 I HA -0.217 3.950 4.170 -0.005 0.000 0.243 113 I C 3.320 179.345 176.117 -0.153 0.000 1.085 113 I CA 1.049 62.231 61.300 -0.197 0.000 1.347 113 I CB -0.266 37.510 38.000 -0.373 0.000 1.044 113 I HN 0.252 nan 8.210 nan 0.000 0.408 114 A N 0.777 123.531 122.820 -0.110 0.000 1.883 114 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 114 A C 2.552 180.087 177.584 -0.082 0.000 1.186 114 A CA 2.085 54.068 52.037 -0.090 0.000 0.624 114 A CB -0.964 18.009 19.000 -0.045 0.000 0.822 114 A HN 0.448 nan 8.150 nan 0.000 0.444 115 A N -1.059 121.773 122.820 0.020 0.000 1.902 115 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 115 A C 2.318 179.843 177.584 -0.098 0.000 1.181 115 A CA 1.760 53.821 52.037 0.040 0.000 0.623 115 A CB -1.288 17.850 19.000 0.231 0.000 0.818 115 A HN 0.624 nan 8.150 nan 0.000 0.443 116 C N -0.856 118.374 119.300 -0.117 0.000 2.446 116 C HA -0.022 4.435 4.460 -0.005 0.000 0.277 116 C C 2.628 177.245 174.990 -0.621 0.000 1.275 116 C CA 0.889 59.674 59.018 -0.388 0.000 1.727 116 C CB -1.538 26.014 27.740 -0.313 0.000 2.010 116 C HN 0.631 nan 8.230 nan 0.000 0.486 117 L N 0.098 121.117 121.223 -0.341 0.000 2.012 117 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 117 L C 2.691 179.497 176.870 -0.106 0.000 1.073 117 L CA 1.750 56.522 54.840 -0.115 0.000 0.748 117 L CB -0.529 41.502 42.059 -0.047 0.000 0.891 117 L HN 0.386 nan 8.230 nan 0.000 0.431 118 M N -1.243 118.150 119.600 -0.345 0.000 2.175 118 M HA -0.167 4.310 4.480 -0.005 0.000 0.264 118 M C 2.288 178.199 176.300 -0.648 0.000 1.063 118 M CA 1.811 56.713 55.300 -0.663 0.000 1.119 118 M CB -0.638 31.264 32.600 -1.163 0.000 1.377 118 M HN 0.243 nan 8.290 nan 0.000 0.415 119 T N -0.104 114.164 114.554 -0.477 0.000 2.652 119 T HA -0.162 4.186 4.350 -0.005 0.000 0.267 119 T C 1.603 176.460 174.700 0.263 0.000 1.039 119 T CA 1.389 63.479 62.100 -0.017 0.000 1.153 119 T CB -0.383 68.541 68.868 0.093 0.000 0.863 119 T HN 0.244 nan 8.240 nan 0.000 0.428 120 Y N 1.228 121.600 120.300 0.119 0.000 2.200 120 Y HA -0.007 4.540 4.550 -0.005 0.000 0.290 120 Y C 3.044 178.986 175.900 0.068 0.000 1.137 120 Y CA 0.199 58.425 58.100 0.210 0.000 1.163 120 Y CB -1.420 37.245 38.460 0.342 0.000 0.988 120 Y HN 0.208 nan 8.280 nan 0.000 0.518 121 S N -0.942 114.752 115.700 -0.010 0.000 2.355 121 S HA -0.220 4.247 4.470 -0.005 0.000 0.222 121 S C 2.168 176.689 174.600 -0.131 0.000 1.031 121 S CA 1.301 59.257 58.200 -0.408 0.000 0.993 121 S CB -0.581 62.165 63.200 -0.757 0.000 0.859 121 S HN 0.590 nan 8.310 nan 0.000 0.453 122 H N -0.393 118.633 119.070 -0.075 0.000 2.319 122 H HA -0.149 4.404 4.556 -0.005 0.000 0.299 122 H C 2.180 177.582 175.328 0.124 0.000 1.092 122 H CA 2.318 58.400 56.048 0.057 0.000 1.302 122 H CB -0.579 29.311 29.762 0.213 0.000 1.373 122 H HN 0.589 nan 8.280 nan 0.000 0.497 123 H N 0.216 119.420 119.070 0.223 0.000 2.428 123 H HA 0.091 4.644 4.556 -0.005 0.000 0.296 123 H C 2.202 177.565 175.328 0.058 0.000 1.062 123 H CA 1.375 57.528 56.048 0.175 0.000 1.350 123 H CB -0.179 29.718 29.762 0.224 0.000 1.403 123 H HN 0.443 nan 8.280 nan 0.000 0.533 124 A N -0.462 122.390 122.820 0.055 0.000 1.902 124 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 124 A C 2.615 180.108 177.584 -0.151 0.000 1.181 124 A CA 1.579 53.580 52.037 -0.060 0.000 0.623 124 A CB -1.150 17.821 19.000 -0.049 0.000 0.818 124 A HN 0.607 nan 8.150 nan 0.000 0.443 125 C N -1.388 117.814 119.300 -0.164 0.000 2.450 125 C HA 0.024 4.481 4.460 -0.005 0.000 0.279 125 C C 2.762 177.635 174.990 -0.195 0.000 1.335 125 C CA 0.998 59.904 59.018 -0.187 0.000 1.749 125 C CB -1.260 26.359 27.740 -0.202 0.000 1.963 125 C HN 0.728 nan 8.230 nan 0.000 0.501 126 R N 1.357 121.724 120.500 -0.222 0.000 2.062 126 R HA -0.127 4.210 4.340 -0.005 0.000 0.229 126 R C 2.153 178.340 176.300 -0.188 0.000 1.128 126 R CA 2.186 58.169 56.100 -0.195 0.000 0.960 126 R CB -0.403 29.804 30.300 -0.156 0.000 0.855 126 R HN 0.650 nan 8.270 nan 0.000 0.432 127 T N -2.170 112.232 114.554 -0.254 0.000 3.067 127 T HA 0.086 4.433 4.350 -0.005 0.000 0.257 127 T C 0.378 174.987 174.700 -0.151 0.000 1.105 127 T CA 0.133 62.105 62.100 -0.215 0.000 1.104 127 T CB 0.189 68.886 68.868 -0.284 0.000 0.925 127 T HN 0.262 nan 8.240 nan 0.000 0.498 128 E N -0.176 119.917 120.200 -0.179 0.000 2.440 128 E HA -0.187 4.160 4.350 -0.005 0.000 0.246 128 E C -0.294 176.167 176.600 -0.233 0.000 1.165 128 E CA 0.505 56.772 56.400 -0.221 0.000 0.726 128 E CB -2.133 27.474 29.700 -0.155 0.000 1.271 128 E HN 0.674 nan 8.360 nan 0.000 0.397 129 C N 0.973 120.173 119.300 -0.166 0.000 2.246 129 C HA 0.352 4.809 4.460 -0.005 0.000 0.329 129 C C 1.713 176.682 174.990 -0.036 0.000 1.221 129 C CA -0.620 58.368 59.018 -0.050 0.000 1.697 129 C CB -0.761 26.995 27.740 0.026 0.000 2.312 129 C HN 0.363 nan 8.230 nan 0.000 0.509 130 Y N 3.487 123.821 120.300 0.057 0.000 2.333 130 Y HA -0.069 4.479 4.550 -0.004 0.000 0.290 130 Y C 2.429 178.376 175.900 0.078 0.000 1.144 130 Y CA 1.692 59.836 58.100 0.072 0.000 1.228 130 Y CB -0.329 38.164 38.460 0.055 0.000 0.985 130 Y HN 0.833 nan 8.280 nan 0.000 0.542 131 A N -0.365 122.573 122.820 0.197 0.000 1.972 131 A HA -0.258 4.059 4.320 -0.005 0.000 0.219 131 A C 2.195 179.872 177.584 0.156 0.000 1.169 131 A CA 1.956 54.067 52.037 0.124 0.000 0.635 131 A CB -0.661 18.400 19.000 0.102 0.000 0.810 131 A HN 0.464 nan 8.150 nan 0.000 0.446 132 M N -0.166 119.548 119.600 0.190 0.000 2.156 132 M HA -0.069 4.408 4.480 -0.005 0.000 0.264 132 M C 2.019 178.456 176.300 0.228 0.000 1.067 132 M CA 2.316 57.756 55.300 0.234 0.000 1.131 132 M CB -0.726 32.004 32.600 0.217 0.000 1.368 132 M HN 0.378 nan 8.290 nan 0.000 0.416 133 T N -0.323 114.339 114.554 0.180 0.000 2.665 133 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 133 T C 1.838 176.742 174.700 0.340 0.000 1.035 133 T CA 1.869 64.102 62.100 0.222 0.000 1.151 133 T CB -0.829 68.179 68.868 0.232 0.000 0.862 133 T HN 0.255 nan 8.240 nan 0.000 0.438 134 V N 1.179 121.260 119.914 0.277 0.000 2.343 134 V HA -0.206 3.911 4.120 -0.005 0.000 0.247 134 V C 2.531 178.712 176.094 0.145 0.000 1.051 134 V CA 1.591 64.019 62.300 0.214 0.000 1.036 134 V CB -0.708 31.148 31.823 0.056 0.000 0.654 134 V HN 0.566 nan 8.190 nan 0.000 0.451 135 H N -1.359 117.780 119.070 0.114 0.000 2.352 135 H HA -0.223 4.331 4.556 -0.004 0.000 0.299 135 H C 2.201 177.712 175.328 0.305 0.000 1.097 135 H CA 2.433 58.529 56.048 0.081 0.000 1.311 135 H CB -0.338 29.316 29.762 -0.180 0.000 1.377 135 H HN 0.578 nan 8.280 nan 0.000 0.504 136 Y N 0.689 121.189 120.300 0.333 0.000 2.114 136 Y HA -0.296 4.251 4.550 -0.005 0.000 0.284 136 Y C 2.282 178.260 175.900 0.129 0.000 1.143 136 Y CA 1.565 59.820 58.100 0.259 0.000 1.135 136 Y CB -0.909 37.583 38.460 0.054 0.000 0.980 136 Y HN 0.100 nan 8.280 nan 0.000 0.499 137 Y N -0.102 120.248 120.300 0.084 0.000 2.224 137 Y HA -0.227 4.321 4.550 -0.004 0.000 0.289 137 Y C 2.661 178.536 175.900 -0.043 0.000 1.146 137 Y CA 1.664 59.736 58.100 -0.047 0.000 1.182 137 Y CB -0.223 38.272 38.460 0.058 0.000 0.983 137 Y HN 0.020 nan 8.280 nan 0.000 0.524 138 R N -0.675 119.932 120.500 0.178 0.000 2.075 138 R HA -0.154 4.183 4.340 -0.005 0.000 0.232 138 R C 2.106 178.481 176.300 0.125 0.000 1.126 138 R CA 1.356 57.535 56.100 0.131 0.000 0.963 138 R CB -0.566 29.798 30.300 0.107 0.000 0.858 138 R HN 0.243 nan 8.270 nan 0.000 0.435 139 L N 1.242 122.556 121.223 0.152 0.000 2.093 139 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 139 L C 2.395 179.249 176.870 -0.028 0.000 1.085 139 L CA 1.606 56.504 54.840 0.097 0.000 0.755 139 L CB -0.420 41.740 42.059 0.168 0.000 0.904 139 L HN 0.012 nan 8.230 nan 0.000 0.435 140 R N -0.558 119.840 120.500 -0.168 0.000 2.103 140 R HA -0.209 4.128 4.340 -0.005 0.000 0.242 140 R C 1.829 178.078 176.300 -0.085 0.000 1.142 140 R CA 2.042 57.998 56.100 -0.241 0.000 0.960 140 R CB -0.345 29.672 30.300 -0.472 0.000 0.858 140 R HN 0.385 nan 8.270 nan 0.000 0.439 141 D N -0.575 119.822 120.400 -0.005 0.000 2.117 141 D HA -0.191 4.446 4.640 -0.005 0.000 0.197 141 D C 1.539 177.877 176.300 0.062 0.000 0.987 141 D CA 1.095 55.116 54.000 0.035 0.000 0.829 141 D CB -0.404 40.435 40.800 0.064 0.000 0.961 141 D HN 0.283 nan 8.370 nan 0.000 0.460 142 Y N 1.432 121.703 120.300 -0.048 0.000 2.165 142 Y HA -0.188 4.359 4.550 -0.005 0.000 0.286 142 Y C 2.195 178.058 175.900 -0.061 0.000 1.155 142 Y CA 1.542 59.610 58.100 -0.052 0.000 1.164 142 Y CB -0.481 37.927 38.460 -0.086 0.000 0.978 142 Y HN -0.044 nan 8.280 nan 0.000 0.513 143 A N 0.017 122.758 122.820 -0.132 0.000 1.933 143 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 143 A C 2.272 179.772 177.584 -0.141 0.000 1.175 143 A CA 1.729 53.639 52.037 -0.210 0.000 0.628 143 A CB -1.126 17.761 19.000 -0.188 0.000 0.814 143 A HN 0.533 nan 8.150 nan 0.000 0.444 144 L N -0.946 120.220 121.223 -0.094 0.000 2.275 144 L HA -0.182 4.155 4.340 -0.005 0.000 0.215 144 L C 2.431 179.261 176.870 -0.066 0.000 1.119 144 L CA 1.083 55.884 54.840 -0.064 0.000 0.790 144 L CB -0.300 41.737 42.059 -0.037 0.000 0.919 144 L HN 0.503 nan 8.230 nan 0.000 0.443 145 Q N -1.965 117.778 119.800 -0.094 0.000 2.356 145 Q HA 0.034 4.371 4.340 -0.005 0.000 0.205 145 Q C 0.488 176.390 176.000 -0.163 0.000 0.901 145 Q CA -0.121 55.618 55.803 -0.107 0.000 0.938 145 Q CB 0.346 29.034 28.738 -0.084 0.000 1.081 145 Q HN 0.409 nan 8.270 nan 0.000 0.517 146 H N 1.308 120.197 119.070 -0.302 0.000 2.652 146 H HA 0.043 4.596 4.556 -0.005 0.000 0.349 146 H C -1.711 173.493 175.328 -0.207 0.000 1.099 146 H CA -1.604 54.240 56.048 -0.340 0.000 1.417 146 H CB 1.520 31.030 29.762 -0.420 0.000 1.457 146 H HN -0.093 nan 8.280 nan 0.000 0.568 147 P HA -0.111 nan 4.420 nan 0.000 0.219 147 P C 0.109 177.404 177.300 -0.007 0.000 1.146 147 P CA 1.365 64.358 63.100 -0.179 0.000 0.808 147 P CB 0.243 31.791 31.700 -0.255 0.000 0.779 148 E N -1.779 118.554 120.200 0.221 0.000 2.423 148 E HA 0.062 4.409 4.350 -0.005 0.000 0.198 148 E C 1.208 177.828 176.600 0.034 0.000 1.038 148 E CA -0.353 56.123 56.400 0.126 0.000 1.011 148 E CB -0.749 29.016 29.700 0.108 0.000 1.118 148 E HN 0.172 nan 8.360 nan 0.000 0.451 149 C N 0.207 119.522 119.300 0.025 0.000 2.401 149 C HA -0.229 4.228 4.460 -0.005 0.000 0.276 149 C C 2.660 177.625 174.990 -0.042 0.000 1.233 149 C CA 1.788 60.782 59.018 -0.038 0.000 1.753 149 C CB -0.619 27.098 27.740 -0.037 0.000 2.029 149 C HN 0.430 nan 8.230 nan 0.000 0.478 150 S N 0.762 116.448 115.700 -0.024 0.000 2.359 150 S HA -0.121 4.346 4.470 -0.005 0.000 0.224 150 S C 2.223 176.812 174.600 -0.019 0.000 1.035 150 S CA 1.610 59.799 58.200 -0.019 0.000 1.018 150 S CB -0.661 62.532 63.200 -0.011 0.000 0.876 150 S HN 0.874 nan 8.310 nan 0.000 0.448 151 A N 1.267 124.076 122.820 -0.019 0.000 1.898 151 A HA -0.001 4.316 4.320 -0.005 0.000 0.216 151 A C 2.096 179.660 177.584 -0.034 0.000 1.181 151 A CA 1.109 53.136 52.037 -0.015 0.000 0.620 151 A CB -0.696 18.299 19.000 -0.009 0.000 0.819 151 A HN 0.473 nan 8.150 nan 0.000 0.442 152 I N -0.683 119.846 120.570 -0.068 0.000 2.179 152 I HA -0.274 3.893 4.170 -0.005 0.000 0.242 152 I C 2.559 178.634 176.117 -0.071 0.000 1.088 152 I CA 1.228 62.471 61.300 -0.095 0.000 1.357 152 I CB -0.291 37.610 38.000 -0.166 0.000 1.051 152 I HN 0.257 nan 8.210 nan 0.000 0.409 153 M N -0.087 119.478 119.600 -0.059 0.000 2.296 153 M HA -0.147 4.330 4.480 -0.005 0.000 0.265 153 M C 2.367 178.650 176.300 -0.029 0.000 1.064 153 M CA 1.417 56.692 55.300 -0.042 0.000 1.109 153 M CB -1.190 31.390 32.600 -0.033 0.000 1.396 153 M HN 0.243 nan 8.290 nan 0.000 0.430 154 R N 0.340 120.827 120.500 -0.022 0.000 2.075 154 R HA -0.137 4.200 4.340 -0.005 0.000 0.232 154 R C 2.062 178.351 176.300 -0.019 0.000 1.126 154 R CA 1.388 57.481 56.100 -0.012 0.000 0.963 154 R CB -0.303 29.998 30.300 0.001 0.000 0.858 154 R HN 0.193 nan 8.270 nan 0.000 0.435 155 I N 1.322 121.878 120.570 -0.023 0.000 2.439 155 I HA -0.135 4.032 4.170 -0.005 0.000 0.251 155 I C 1.865 177.948 176.117 -0.057 0.000 1.139 155 I CA 1.026 62.308 61.300 -0.031 0.000 1.438 155 I CB 0.082 38.077 38.000 -0.008 0.000 1.085 155 I HN 0.406 nan 8.210 nan 0.000 0.427 156 I N -2.614 117.919 120.570 -0.061 0.000 3.793 156 I HA 0.165 4.332 4.170 -0.005 0.000 0.315 156 I C 0.919 177.001 176.117 -0.059 0.000 1.275 156 I CA -0.238 61.014 61.300 -0.081 0.000 1.214 156 I CB -0.654 37.299 38.000 -0.079 0.000 1.018 156 I HN 0.026 nan 8.210 nan 0.000 0.439 157 D N 0.000 120.376 120.400 -0.040 0.000 6.856 157 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 157 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 157 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 157 D HN 0.000 nan 8.370 nan 0.000 0.683