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 2uuh_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHHKDEV ALLAAVTLLG VLLQAYFSLQ VISARRAFRV SPPLTTGPPE DATA SEQUENCE FERVYRAQVN CSEYFPLFLA TLWVAGIFFH EGAAALCGLV YLFARLRYFQ DATA SEQUENCE GYARSAQLRL APLYASARAL WLLVALAALG LLAHFLPAAL RAALLGRLRT DATA SEQUENCE L 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.026 175.328 -0.504 0.000 0.993 -4 H CA 0.000 55.920 56.048 -0.214 0.000 1.023 -4 H CB 0.000 29.634 29.762 -0.213 0.000 1.292 -3 H N 2.158 121.119 119.070 -0.182 0.000 4.006 -3 H HA -0.105 4.449 4.556 -0.003 0.000 0.327 -3 H C -0.549 174.728 175.328 -0.084 0.000 0.849 -3 H CA 0.590 56.595 56.048 -0.072 0.000 0.958 -3 H CB -1.747 27.889 29.762 -0.211 0.000 1.340 -3 H HN 0.867 nan 8.280 nan 0.000 0.342 -2 H N 2.853 122.042 119.070 0.199 0.000 2.507 -2 H HA 0.077 4.632 4.556 -0.003 0.000 0.294 -2 H C 1.104 176.542 175.328 0.183 0.000 1.064 -2 H CA 0.420 56.575 56.048 0.178 0.000 1.138 -2 H CB 0.628 30.485 29.762 0.158 0.000 1.515 -2 H HN 0.718 nan 8.280 nan 0.000 0.547 -1 H N -0.873 118.269 119.070 0.119 0.000 3.008 -1 H HA 0.292 4.846 4.556 -0.003 0.000 0.354 -1 H C -1.058 174.229 175.328 -0.068 0.000 1.252 -1 H CA -0.801 55.207 56.048 -0.067 0.000 1.117 -1 H CB 1.786 31.449 29.762 -0.165 0.000 1.857 -1 H HN 0.286 nan 8.280 nan 0.000 0.547 0 H N 0.034 119.015 119.070 -0.148 0.000 2.946 0 H HA 0.326 4.880 4.556 -0.003 0.000 0.365 0 H C -0.952 174.257 175.328 -0.200 0.000 1.197 0 H CA -0.819 55.125 56.048 -0.174 0.000 1.131 0 H CB 2.055 31.778 29.762 -0.066 0.000 1.849 0 H HN 0.780 nan 8.280 nan 0.000 0.555 1 H N 0.678 119.870 119.070 0.202 0.000 2.528 1 H HA 0.160 4.714 4.556 -0.003 0.000 0.282 1 H C 0.856 176.304 175.328 0.200 0.000 1.097 1 H CA -0.231 55.905 56.048 0.146 0.000 1.121 1 H CB 0.875 30.684 29.762 0.079 0.000 1.590 1 H HN 0.589 nan 8.280 nan 0.000 0.553 2 K N 0.908 121.553 120.400 0.408 0.000 2.103 2 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 2 K C 1.353 178.067 176.600 0.190 0.000 1.048 2 K CA 1.757 58.179 56.287 0.224 0.000 0.930 2 K CB 0.110 32.620 32.500 0.017 0.000 0.716 2 K HN 0.364 nan 8.250 nan 0.000 0.444 3 D N 0.507 121.056 120.400 0.247 0.000 2.371 3 D HA -0.131 4.508 4.640 -0.003 0.000 0.221 3 D C 0.855 177.192 176.300 0.061 0.000 0.986 3 D CA 0.772 54.850 54.000 0.130 0.000 0.899 3 D CB -0.172 40.701 40.800 0.121 0.000 0.902 3 D HN 0.331 nan 8.370 nan 0.000 0.530 4 E N -0.094 120.155 120.200 0.083 0.000 2.447 4 E HA 0.044 4.392 4.350 -0.003 0.000 0.195 4 E C 1.185 177.777 176.600 -0.013 0.000 1.028 4 E CA 0.467 56.883 56.400 0.028 0.000 0.876 4 E CB 0.804 30.542 29.700 0.064 0.000 0.885 4 E HN 0.373 nan 8.360 nan 0.000 0.500 5 V N -4.148 115.778 119.914 0.019 0.000 3.329 5 V HA 0.477 4.595 4.120 -0.003 0.000 0.317 5 V C 1.398 177.459 176.094 -0.056 0.000 1.495 5 V CA 0.247 62.517 62.300 -0.050 0.000 1.105 5 V CB 0.469 32.390 31.823 0.162 0.000 0.985 5 V HN 0.076 nan 8.190 nan 0.000 0.475 6 A N 1.188 124.000 122.820 -0.013 0.000 1.970 6 A HA 0.178 4.496 4.320 -0.003 0.000 0.216 6 A C 1.944 179.511 177.584 -0.029 0.000 1.170 6 A CA 1.751 53.794 52.037 0.010 0.000 0.645 6 A CB -0.359 18.654 19.000 0.021 0.000 0.816 6 A HN 0.554 nan 8.150 nan 0.000 0.447 7 L N -0.460 120.721 121.223 -0.071 0.000 2.046 7 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 7 L C 2.470 179.256 176.870 -0.141 0.000 1.077 7 L CA 1.088 55.880 54.840 -0.081 0.000 0.747 7 L CB -0.694 41.317 42.059 -0.080 0.000 0.896 7 L HN 0.353 nan 8.230 nan 0.000 0.432 8 L N -0.245 120.794 121.223 -0.307 0.000 2.083 8 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 8 L C 2.885 179.562 176.870 -0.322 0.000 1.083 8 L CA 1.113 55.606 54.840 -0.578 0.000 0.752 8 L CB -0.799 40.468 42.059 -1.320 0.000 0.899 8 L HN 0.250 nan 8.230 nan 0.000 0.433 9 A N 0.085 122.858 122.820 -0.080 0.000 1.897 9 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 9 A C 2.564 180.229 177.584 0.136 0.000 1.181 9 A CA 1.455 53.621 52.037 0.214 0.000 0.620 9 A CB -0.593 18.556 19.000 0.248 0.000 0.821 9 A HN 0.365 nan 8.150 nan 0.000 0.443 10 A N -0.492 122.366 122.820 0.064 0.000 1.902 10 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 10 A C 2.203 179.843 177.584 0.093 0.000 1.181 10 A CA 1.845 53.922 52.037 0.066 0.000 0.623 10 A CB -0.907 18.114 19.000 0.035 0.000 0.818 10 A HN 0.386 nan 8.150 nan 0.000 0.443 11 V N -0.320 119.644 119.914 0.083 0.000 2.427 11 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 11 V C 2.708 178.963 176.094 0.268 0.000 1.051 11 V CA 2.335 64.731 62.300 0.160 0.000 1.048 11 V CB -1.138 30.768 31.823 0.139 0.000 0.666 11 V HN 0.609 nan 8.190 nan 0.000 0.456 12 T N 0.517 115.207 114.554 0.226 0.000 2.708 12 T HA -0.193 4.156 4.350 -0.003 0.000 0.266 12 T C 1.899 176.798 174.700 0.332 0.000 1.037 12 T CA 1.832 64.125 62.100 0.321 0.000 1.146 12 T CB -0.330 68.758 68.868 0.367 0.000 0.865 12 T HN 0.295 nan 8.240 nan 0.000 0.435 13 L N 1.048 122.410 121.223 0.231 0.000 2.017 13 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 13 L C 2.197 179.155 176.870 0.148 0.000 1.073 13 L CA 1.422 56.366 54.840 0.174 0.000 0.745 13 L CB -0.877 41.253 42.059 0.119 0.000 0.894 13 L HN 0.172 nan 8.230 nan 0.000 0.432 14 L N -0.121 121.188 121.223 0.143 0.000 2.043 14 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 14 L C 2.349 179.291 176.870 0.120 0.000 1.075 14 L CA 2.177 57.079 54.840 0.104 0.000 0.752 14 L CB -1.450 40.669 42.059 0.100 0.000 0.891 14 L HN 0.332 nan 8.230 nan 0.000 0.432 15 G N -1.163 107.808 108.800 0.285 0.000 2.476 15 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 15 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 15 G C 1.547 176.503 174.900 0.093 0.000 1.164 15 G CA 1.192 46.536 45.100 0.407 0.000 0.768 15 G HN 0.352 nan 8.290 nan 0.000 0.560 16 V N 0.785 120.806 119.914 0.178 0.000 2.358 16 V HA -0.106 4.012 4.120 -0.003 0.000 0.246 16 V C 2.930 178.956 176.094 -0.114 0.000 1.047 16 V CA 1.481 63.778 62.300 -0.005 0.000 1.035 16 V CB -0.390 31.516 31.823 0.138 0.000 0.658 16 V HN 0.347 nan 8.190 nan 0.000 0.452 17 L N -0.927 120.259 121.223 -0.062 0.000 2.046 17 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 17 L C 2.426 179.173 176.870 -0.206 0.000 1.077 17 L CA 1.192 55.972 54.840 -0.099 0.000 0.747 17 L CB -0.565 41.457 42.059 -0.062 0.000 0.896 17 L HN 0.320 nan 8.230 nan 0.000 0.432 18 L N -0.654 120.396 121.223 -0.287 0.000 2.046 18 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 18 L C 2.651 178.971 176.870 -0.917 0.000 1.077 18 L CA 1.757 56.259 54.840 -0.563 0.000 0.747 18 L CB -0.602 41.165 42.059 -0.487 0.000 0.896 18 L HN 0.248 nan 8.230 nan 0.000 0.432 19 Q N -0.602 118.809 119.800 -0.648 0.000 2.119 19 Q HA -0.086 4.253 4.340 -0.003 0.000 0.201 19 Q C 2.306 178.121 176.000 -0.307 0.000 0.972 19 Q CA 1.511 57.023 55.803 -0.485 0.000 0.847 19 Q CB -0.560 27.863 28.738 -0.525 0.000 0.903 19 Q HN 0.646 nan 8.270 nan 0.000 0.433 20 A N 0.257 122.928 122.820 -0.248 0.000 1.877 20 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 20 A C 2.019 179.524 177.584 -0.132 0.000 1.186 20 A CA 1.570 53.525 52.037 -0.136 0.000 0.620 20 A CB -1.044 17.904 19.000 -0.086 0.000 0.822 20 A HN 0.436 nan 8.150 nan 0.000 0.443 21 Y N -0.149 119.962 120.300 -0.316 0.000 2.114 21 Y HA -0.275 4.274 4.550 -0.002 0.000 0.282 21 Y C 1.935 177.679 175.900 -0.261 0.000 1.165 21 Y CA 1.994 59.915 58.100 -0.300 0.000 1.148 21 Y CB -0.529 37.695 38.460 -0.393 0.000 0.972 21 Y HN 0.271 nan 8.280 nan 0.000 0.504 22 F N -0.086 119.551 119.950 -0.522 0.000 2.134 22 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 22 F C 2.722 178.291 175.800 -0.385 0.000 1.097 22 F CA 1.472 58.993 58.000 -0.798 0.000 1.264 22 F CB -1.452 37.192 39.000 -0.594 0.000 1.001 22 F HN 0.009 nan 8.300 nan 0.000 0.479 23 S N 0.356 116.027 115.700 -0.048 0.000 2.355 23 S HA -0.121 4.347 4.470 -0.003 0.000 0.222 23 S C 2.240 176.823 174.600 -0.028 0.000 1.031 23 S CA 0.953 59.148 58.200 -0.010 0.000 0.993 23 S CB -0.596 62.600 63.200 -0.007 0.000 0.859 23 S HN 0.281 nan 8.310 nan 0.000 0.453 24 L N 1.402 122.571 121.223 -0.090 0.000 2.141 24 L HA -0.115 4.224 4.340 -0.003 0.000 0.209 24 L C 2.712 179.540 176.870 -0.071 0.000 1.094 24 L CA 0.831 55.631 54.840 -0.066 0.000 0.763 24 L CB -0.467 41.546 42.059 -0.077 0.000 0.908 24 L HN 0.282 nan 8.230 nan 0.000 0.437 25 Q N -0.399 119.302 119.800 -0.164 0.000 2.119 25 Q HA -0.113 4.225 4.340 -0.003 0.000 0.201 25 Q C 2.472 178.533 176.000 0.103 0.000 0.972 25 Q CA 1.209 56.980 55.803 -0.053 0.000 0.847 25 Q CB -0.374 28.312 28.738 -0.085 0.000 0.903 25 Q HN 0.392 nan 8.270 nan 0.000 0.433 26 V N 1.521 121.507 119.914 0.120 0.000 2.295 26 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 26 V C 2.378 178.595 176.094 0.205 0.000 1.049 26 V CA 1.506 63.905 62.300 0.165 0.000 1.024 26 V CB -0.625 31.297 31.823 0.165 0.000 0.648 26 V HN 0.268 nan 8.190 nan 0.000 0.447 27 I N 0.207 120.858 120.570 0.136 0.000 2.194 27 I HA -0.292 3.876 4.170 -0.003 0.000 0.246 27 I C 2.708 178.896 176.117 0.118 0.000 1.093 27 I CA 2.017 63.388 61.300 0.118 0.000 1.355 27 I CB -0.477 37.564 38.000 0.069 0.000 1.046 27 I HN 0.361 nan 8.210 nan 0.000 0.413 28 S N 0.423 116.184 115.700 0.103 0.000 2.383 28 S HA -0.105 4.364 4.470 -0.003 0.000 0.227 28 S C 2.174 176.866 174.600 0.153 0.000 1.026 28 S CA 1.205 59.460 58.200 0.092 0.000 0.981 28 S CB -0.157 63.081 63.200 0.063 0.000 0.818 28 S HN 0.464 nan 8.310 nan 0.000 0.472 29 A N 1.483 124.456 122.820 0.255 0.000 1.969 29 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 29 A C 2.239 180.153 177.584 0.550 0.000 1.169 29 A CA 1.027 53.353 52.037 0.481 0.000 0.635 29 A CB -0.491 18.789 19.000 0.467 0.000 0.810 29 A HN 0.577 nan 8.150 nan 0.000 0.445 30 R N -0.952 119.774 120.500 0.377 0.000 2.075 30 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 30 R C 2.514 178.850 176.300 0.061 0.000 1.126 30 R CA 1.518 57.709 56.100 0.151 0.000 0.963 30 R CB -0.261 30.110 30.300 0.120 0.000 0.858 30 R HN 0.578 nan 8.270 nan 0.000 0.435 31 R N 0.592 121.131 120.500 0.065 0.000 2.075 31 R HA -0.134 4.204 4.340 -0.003 0.000 0.230 31 R C 2.243 178.511 176.300 -0.053 0.000 1.140 31 R CA 1.708 57.810 56.100 0.004 0.000 0.928 31 R CB -0.400 29.903 30.300 0.005 0.000 0.834 31 R HN 0.211 nan 8.270 nan 0.000 0.429 32 A N 0.090 122.848 122.820 -0.102 0.000 1.927 32 A HA -0.188 4.131 4.320 -0.003 0.000 0.220 32 A C 1.719 179.004 177.584 -0.498 0.000 1.185 32 A CA 1.680 53.505 52.037 -0.354 0.000 0.639 32 A CB -0.610 18.069 19.000 -0.535 0.000 0.820 32 A HN 0.467 nan 8.150 nan 0.000 0.451 33 F N -1.549 118.401 119.950 0.001 0.000 2.695 33 F HA 0.300 4.826 4.527 -0.002 0.000 0.303 33 F C 0.821 176.552 175.800 -0.115 0.000 1.091 33 F CA -0.052 57.925 58.000 -0.037 0.000 1.300 33 F CB 0.219 39.224 39.000 0.008 0.000 1.071 33 F HN 0.091 nan 8.300 nan 0.000 0.578 34 R N 0.183 120.678 120.500 -0.008 0.000 3.416 34 R HA -0.145 4.193 4.340 -0.003 0.000 0.263 34 R C -0.995 175.232 176.300 -0.121 0.000 1.053 34 R CA 0.227 56.293 56.100 -0.057 0.000 0.705 34 R CB -2.539 27.734 30.300 -0.045 0.000 1.124 34 R HN 0.072 nan 8.270 nan 0.000 0.444 35 V N 1.653 121.426 119.914 -0.234 0.000 2.304 35 V HA 0.156 4.274 4.120 -0.003 0.000 0.269 35 V C 0.631 176.548 176.094 -0.295 0.000 1.036 35 V CA -0.242 61.812 62.300 -0.410 0.000 0.840 35 V CB 1.697 32.902 31.823 -1.030 0.000 1.036 35 V HN 0.248 nan 8.190 nan 0.000 0.466 36 S N 6.985 122.577 115.700 -0.179 0.000 2.562 36 S HA 0.491 4.959 4.470 -0.003 0.000 0.275 36 S C -2.406 172.138 174.600 -0.093 0.000 1.281 36 S CA -1.129 57.006 58.200 -0.108 0.000 1.045 36 S CB 1.106 64.263 63.200 -0.071 0.000 0.962 36 S HN 0.499 nan 8.310 nan 0.000 0.503 37 P HA 0.150 nan 4.420 nan 0.000 0.266 37 P C -1.909 175.373 177.300 -0.031 0.000 1.193 37 P CA -0.732 62.351 63.100 -0.029 0.000 0.770 37 P CB -0.317 31.385 31.700 0.004 0.000 0.836 38 P HA 0.388 nan 4.420 nan 0.000 0.312 38 P C -0.579 176.694 177.300 -0.045 0.000 1.308 38 P CA -0.402 62.686 63.100 -0.019 0.000 0.743 38 P CB 0.636 32.330 31.700 -0.011 0.000 1.364 39 L N -1.604 119.587 121.223 -0.053 0.000 1.461 39 L HA -0.101 4.237 4.340 -0.003 0.000 0.556 39 L C -0.315 176.467 176.870 -0.146 0.000 0.999 39 L CA 0.574 55.355 54.840 -0.097 0.000 1.191 39 L CB -1.127 40.869 42.059 -0.105 0.000 2.044 39 L HN 0.870 nan 8.230 nan 0.000 1.087 40 T N -1.692 112.752 114.554 -0.183 0.000 3.403 40 T HA 0.270 4.619 4.350 -0.003 0.000 0.308 40 T C 0.184 174.779 174.700 -0.174 0.000 0.952 40 T CA 0.399 62.277 62.100 -0.371 0.000 0.970 40 T CB 0.418 68.873 68.868 -0.689 0.000 1.189 40 T HN 0.758 nan 8.240 nan 0.000 0.528 41 T N -1.557 112.959 114.554 -0.063 0.000 2.924 41 T HA 0.895 5.243 4.350 -0.003 0.000 0.291 41 T C 0.220 174.904 174.700 -0.026 0.000 1.045 41 T CA -0.322 61.779 62.100 0.003 0.000 1.015 41 T CB 2.042 70.896 68.868 -0.024 0.000 1.103 41 T HN 0.833 nan 8.240 nan 0.000 0.496 42 G N 0.724 109.537 108.800 0.021 0.000 2.360 42 G HA2 0.533 4.492 3.960 -0.003 0.000 0.276 42 G HA3 0.533 4.492 3.960 -0.003 0.000 0.276 42 G C -3.145 171.757 174.900 0.003 0.000 1.256 42 G CA -0.866 44.215 45.100 -0.033 0.000 0.890 42 G HN 0.775 nan 8.290 nan 0.000 0.486 43 P HA 0.224 nan 4.420 nan 0.000 0.265 43 P C -2.049 175.186 177.300 -0.109 0.000 1.187 43 P CA -0.715 62.347 63.100 -0.064 0.000 0.766 43 P CB 0.595 32.242 31.700 -0.087 0.000 0.820 44 P HA -0.224 nan 4.420 nan 0.000 0.218 44 P C 1.467 178.646 177.300 -0.203 0.000 1.152 44 P CA 1.643 64.679 63.100 -0.107 0.000 0.857 44 P CB 0.009 31.667 31.700 -0.069 0.000 0.787 45 E N -1.922 118.112 120.200 -0.276 0.000 2.204 45 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 45 E C 1.735 177.961 176.600 -0.624 0.000 0.989 45 E CA 0.495 56.658 56.400 -0.396 0.000 0.824 45 E CB -0.486 29.020 29.700 -0.324 0.000 0.756 45 E HN 0.168 nan 8.360 nan 0.000 0.477 46 F N 1.630 121.061 119.950 -0.865 0.000 2.163 46 F HA -0.028 4.495 4.527 -0.006 0.000 0.297 46 F C 1.814 177.437 175.800 -0.296 0.000 1.094 46 F CA 1.389 59.009 58.000 -0.634 0.000 1.290 46 F CB 0.013 38.706 39.000 -0.513 0.000 1.017 46 F HN -0.026 nan 8.300 nan 0.000 0.483 47 E N 0.271 120.211 120.200 -0.433 0.000 2.077 47 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 47 E C 2.291 178.638 176.600 -0.421 0.000 0.989 47 E CA 1.094 57.292 56.400 -0.337 0.000 0.800 47 E CB -0.225 29.419 29.700 -0.093 0.000 0.746 47 E HN 0.463 nan 8.360 nan 0.000 0.452 48 R N 0.517 120.729 120.500 -0.480 0.000 2.103 48 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 48 R C 2.458 178.178 176.300 -0.967 0.000 1.142 48 R CA 1.421 57.057 56.100 -0.773 0.000 0.960 48 R CB -0.473 29.505 30.300 -0.536 0.000 0.858 48 R HN 0.075 nan 8.270 nan 0.000 0.439 49 V N 0.143 119.612 119.914 -0.741 0.000 2.307 49 V HA -0.262 3.856 4.120 -0.003 0.000 0.245 49 V C 1.990 177.767 176.094 -0.528 0.000 1.045 49 V CA 1.732 63.626 62.300 -0.677 0.000 1.024 49 V CB -0.736 30.839 31.823 -0.412 0.000 0.651 49 V HN 0.285 nan 8.190 nan 0.000 0.449 50 Y N 1.377 121.246 120.300 -0.719 0.000 2.069 50 Y HA -0.278 4.272 4.550 0.001 0.000 0.278 50 Y C 2.765 178.466 175.900 -0.332 0.000 1.175 50 Y CA 1.971 59.764 58.100 -0.511 0.000 1.134 50 Y CB -0.260 37.793 38.460 -0.678 0.000 0.965 50 Y HN 0.004 nan 8.280 nan 0.000 0.498 51 R N 0.093 120.255 120.500 -0.563 0.000 2.090 51 R HA -0.052 4.287 4.340 -0.003 0.000 0.228 51 R C 2.466 178.517 176.300 -0.415 0.000 1.110 51 R CA 1.006 56.812 56.100 -0.489 0.000 0.973 51 R CB -0.922 29.186 30.300 -0.320 0.000 0.869 51 R HN 0.509 nan 8.270 nan 0.000 0.440 52 A N 1.154 123.555 122.820 -0.700 0.000 1.940 52 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 52 A C 2.140 179.702 177.584 -0.036 0.000 1.176 52 A CA 1.376 53.192 52.037 -0.369 0.000 0.631 52 A CB -0.424 18.037 19.000 -0.897 0.000 0.814 52 A HN 0.275 nan 8.150 nan 0.000 0.446 53 Q N 0.053 119.805 119.800 -0.080 0.000 2.049 53 Q HA -0.085 4.253 4.340 -0.003 0.000 0.198 53 Q C 2.053 178.015 176.000 -0.063 0.000 0.971 53 Q CA 1.964 57.765 55.803 -0.002 0.000 0.833 53 Q CB -0.310 28.465 28.738 0.063 0.000 0.896 53 Q HN 0.389 nan 8.270 nan 0.000 0.434 54 V N 2.629 122.406 119.914 -0.230 0.000 2.407 54 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 54 V C 2.528 178.617 176.094 -0.008 0.000 1.055 54 V CA 1.902 64.092 62.300 -0.184 0.000 1.049 54 V CB -0.891 30.695 31.823 -0.396 0.000 0.662 54 V HN 0.478 nan 8.190 nan 0.000 0.455 55 N N 0.025 118.759 118.700 0.057 0.000 2.084 55 N HA -0.186 4.552 4.740 -0.003 0.000 0.190 55 N C 1.888 177.530 175.510 0.220 0.000 1.030 55 N CA 2.154 55.317 53.050 0.189 0.000 0.849 55 N CB -0.244 38.418 38.487 0.291 0.000 1.012 55 N HN 0.509 nan 8.380 nan 0.000 0.423 56 C N 0.355 119.738 119.300 0.138 0.000 2.413 56 C HA -0.018 4.441 4.460 -0.003 0.000 0.276 56 C C 3.052 178.208 174.990 0.277 0.000 1.248 56 C CA 0.769 59.887 59.018 0.166 0.000 1.742 56 C CB -1.222 26.583 27.740 0.108 0.000 2.017 56 C HN 0.474 nan 8.230 nan 0.000 0.481 57 S N 0.853 116.674 115.700 0.201 0.000 2.382 57 S HA -0.187 4.282 4.470 -0.003 0.000 0.228 57 S C 1.851 176.587 174.600 0.226 0.000 1.027 57 S CA 1.746 60.067 58.200 0.201 0.000 0.991 57 S CB -0.510 62.757 63.200 0.111 0.000 0.823 57 S HN 0.885 nan 8.310 nan 0.000 0.469 58 E N -0.083 120.216 120.200 0.164 0.000 2.274 58 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 58 E C 1.169 177.781 176.600 0.021 0.000 0.996 58 E CA 0.896 57.336 56.400 0.066 0.000 0.840 58 E CB -0.394 29.288 29.700 -0.030 0.000 0.772 58 E HN 0.627 nan 8.360 nan 0.000 0.491 59 Y N -0.585 119.794 120.300 0.132 0.000 2.519 59 Y HA 0.039 4.586 4.550 -0.004 0.000 0.287 59 Y C 1.785 177.830 175.900 0.241 0.000 1.128 59 Y CA 0.282 58.467 58.100 0.142 0.000 1.282 59 Y CB -0.065 38.480 38.460 0.141 0.000 1.027 59 Y HN 0.058 nan 8.280 nan 0.000 0.551 60 F N 2.240 122.367 119.950 0.296 0.000 2.065 60 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 60 F C -0.825 175.128 175.800 0.255 0.000 1.112 60 F CA 1.289 59.478 58.000 0.315 0.000 1.212 60 F CB -1.477 37.684 39.000 0.268 0.000 0.975 60 F HN -0.013 nan 8.300 nan 0.000 0.476 61 P HA -0.117 nan 4.420 nan 0.000 0.221 61 P C 1.805 179.046 177.300 -0.099 0.000 1.150 61 P CA 1.033 64.078 63.100 -0.092 0.000 0.800 61 P CB -0.009 31.677 31.700 -0.023 0.000 0.787 62 L N -1.717 119.486 121.223 -0.034 0.000 2.056 62 L HA -0.080 4.259 4.340 -0.003 0.000 0.207 62 L C 2.263 179.081 176.870 -0.086 0.000 1.078 62 L CA 1.601 56.404 54.840 -0.061 0.000 0.749 62 L CB -1.910 40.128 42.059 -0.035 0.000 0.901 62 L HN -0.037 nan 8.230 nan 0.000 0.433 63 F N -0.092 119.713 119.950 -0.242 0.000 2.102 63 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 63 F C 2.200 177.849 175.800 -0.252 0.000 1.105 63 F CA 1.535 59.309 58.000 -0.377 0.000 1.239 63 F CB -0.462 38.227 39.000 -0.519 0.000 0.991 63 F HN -0.044 nan 8.300 nan 0.000 0.474 64 L N 0.287 121.131 121.223 -0.632 0.000 2.012 64 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 64 L C 2.887 179.628 176.870 -0.214 0.000 1.073 64 L CA 1.381 55.893 54.840 -0.547 0.000 0.748 64 L CB -1.428 40.377 42.059 -0.423 0.000 0.891 64 L HN 0.344 nan 8.230 nan 0.000 0.431 65 A N -0.907 121.805 122.820 -0.179 0.000 1.883 65 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 65 A C 2.428 179.985 177.584 -0.044 0.000 1.186 65 A CA 2.576 54.565 52.037 -0.080 0.000 0.624 65 A CB -0.907 18.042 19.000 -0.085 0.000 0.822 65 A HN 0.386 nan 8.150 nan 0.000 0.444 66 T N -1.107 113.376 114.554 -0.118 0.000 2.896 66 T HA -0.041 4.307 4.350 -0.003 0.000 0.263 66 T C 1.802 176.440 174.700 -0.104 0.000 1.050 66 T CA 1.202 63.249 62.100 -0.088 0.000 1.140 66 T CB -0.453 68.357 68.868 -0.096 0.000 0.877 66 T HN 0.288 nan 8.240 nan 0.000 0.457 67 L N -0.031 121.043 121.223 -0.248 0.000 1.997 67 L HA -0.089 4.250 4.340 -0.003 0.000 0.216 67 L C 1.962 178.682 176.870 -0.250 0.000 1.074 67 L CA 2.141 56.785 54.840 -0.326 0.000 0.763 67 L CB -0.834 40.822 42.059 -0.673 0.000 0.890 67 L HN 0.454 nan 8.230 nan 0.000 0.434 68 W N -1.326 119.871 121.300 -0.171 0.000 2.381 68 W HA -0.086 4.572 4.660 -0.003 0.000 0.301 68 W C 2.534 179.060 176.519 0.011 0.000 1.205 68 W CA 1.555 58.849 57.345 -0.085 0.000 1.285 68 W CB -0.694 28.705 29.460 -0.101 0.000 1.133 68 W HN -0.063 nan 8.180 nan 0.000 0.521 69 V N 0.433 120.481 119.914 0.224 0.000 2.307 69 V HA -0.284 3.835 4.120 -0.003 0.000 0.245 69 V C 2.306 178.556 176.094 0.260 0.000 1.045 69 V CA 2.034 64.489 62.300 0.257 0.000 1.024 69 V CB -1.559 30.339 31.823 0.126 0.000 0.651 69 V HN 0.208 nan 8.190 nan 0.000 0.449 70 A N 0.529 123.432 122.820 0.139 0.000 1.902 70 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 70 A C 2.400 180.088 177.584 0.173 0.000 1.181 70 A CA 1.931 54.064 52.037 0.160 0.000 0.623 70 A CB -1.184 17.855 19.000 0.065 0.000 0.818 70 A HN 0.532 nan 8.150 nan 0.000 0.443 71 G N -0.320 108.504 108.800 0.039 0.000 2.422 71 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.218 71 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.218 71 G C 1.487 176.366 174.900 -0.035 0.000 1.140 71 G CA 1.097 46.170 45.100 -0.044 0.000 0.775 71 G HN 0.478 nan 8.290 nan 0.000 0.545 72 I N -1.077 119.500 120.570 0.012 0.000 2.406 72 I HA 0.101 4.269 4.170 -0.003 0.000 0.249 72 I C 1.943 177.899 176.117 -0.269 0.000 1.122 72 I CA 0.683 61.907 61.300 -0.127 0.000 1.431 72 I CB 0.035 37.964 38.000 -0.118 0.000 1.087 72 I HN 0.087 nan 8.210 nan 0.000 0.424 73 F N -1.614 118.361 119.950 0.042 0.000 2.717 73 F HA 0.097 4.623 4.527 -0.003 0.000 0.295 73 F C 1.692 177.559 175.800 0.113 0.000 1.117 73 F CA 0.355 58.384 58.000 0.049 0.000 1.361 73 F CB 0.182 39.211 39.000 0.047 0.000 1.112 73 F HN -0.060 nan 8.300 nan 0.000 0.594 74 F N -1.368 118.672 119.950 0.151 0.000 2.534 74 F HA 0.316 4.842 4.527 -0.002 0.000 0.274 74 F C 0.121 176.014 175.800 0.155 0.000 0.917 74 F CA 0.413 58.498 58.000 0.142 0.000 1.145 74 F CB 0.612 39.693 39.000 0.135 0.000 1.145 74 F HN -0.221 nan 8.300 nan 0.000 0.746 75 H N 0.506 119.667 119.070 0.151 0.000 3.156 75 H HA 0.112 4.666 4.556 -0.003 0.000 0.319 75 H C 0.110 175.486 175.328 0.081 0.000 1.067 75 H CA -0.054 56.009 56.048 0.025 0.000 1.417 75 H CB 1.252 31.032 29.762 0.029 0.000 2.050 75 H HN 0.403 nan 8.280 nan 0.000 0.473 76 E N 2.897 122.922 120.200 -0.292 0.000 2.051 76 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 76 E C 1.672 178.226 176.600 -0.076 0.000 0.991 76 E CA 1.480 57.764 56.400 -0.192 0.000 0.799 76 E CB -0.081 29.479 29.700 -0.235 0.000 0.748 76 E HN 0.822 nan 8.360 nan 0.000 0.449 77 G N 0.723 109.487 108.800 -0.059 0.000 2.418 77 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.217 77 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.217 77 G C 1.653 176.700 174.900 0.246 0.000 1.158 77 G CA 1.026 46.214 45.100 0.146 0.000 0.771 77 G HN 0.407 nan 8.290 nan 0.000 0.545 78 A N 1.197 124.299 122.820 0.470 0.000 1.902 78 A HA 0.229 4.547 4.320 -0.003 0.000 0.217 78 A C 2.818 180.507 177.584 0.174 0.000 1.181 78 A CA 2.394 54.595 52.037 0.273 0.000 0.623 78 A CB -0.813 18.376 19.000 0.315 0.000 0.818 78 A HN 0.782 nan 8.150 nan 0.000 0.443 79 A N -0.255 122.665 122.820 0.166 0.000 1.898 79 A HA 0.206 4.525 4.320 -0.003 0.000 0.216 79 A C 2.524 180.130 177.584 0.038 0.000 1.181 79 A CA 2.018 54.096 52.037 0.068 0.000 0.620 79 A CB -1.059 17.948 19.000 0.012 0.000 0.819 79 A HN 1.064 nan 8.150 nan 0.000 0.442 80 A N -0.625 122.205 122.820 0.016 0.000 1.908 80 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 80 A C 2.094 179.727 177.584 0.082 0.000 1.181 80 A CA 1.804 53.852 52.037 0.017 0.000 0.627 80 A CB -0.601 18.391 19.000 -0.012 0.000 0.818 80 A HN 0.448 nan 8.150 nan 0.000 0.445 81 L N 0.042 121.319 121.223 0.089 0.000 1.994 81 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 81 L C 2.669 179.613 176.870 0.123 0.000 1.071 81 L CA 1.928 56.826 54.840 0.097 0.000 0.745 81 L CB -1.206 40.908 42.059 0.092 0.000 0.892 81 L HN 0.557 nan 8.230 nan 0.000 0.431 82 C N -0.612 118.763 119.300 0.125 0.000 2.403 82 C HA -0.139 4.320 4.460 -0.003 0.000 0.277 82 C C 2.776 177.907 174.990 0.236 0.000 1.248 82 C CA 0.491 59.602 59.018 0.154 0.000 1.762 82 C CB -2.031 25.783 27.740 0.123 0.000 2.014 82 C HN 0.720 nan 8.230 nan 0.000 0.486 83 G N 0.744 109.703 108.800 0.266 0.000 2.476 83 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.218 83 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.218 83 G C 1.541 176.657 174.900 0.360 0.000 1.164 83 G CA 0.876 46.252 45.100 0.460 0.000 0.768 83 G HN 0.550 nan 8.290 nan 0.000 0.560 84 L N 0.074 121.437 121.223 0.233 0.000 2.017 84 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 84 L C 3.046 180.029 176.870 0.188 0.000 1.073 84 L CA 0.552 55.497 54.840 0.175 0.000 0.745 84 L CB -0.614 41.512 42.059 0.111 0.000 0.894 84 L HN 0.099 nan 8.230 nan 0.000 0.432 85 V N -0.728 119.301 119.914 0.191 0.000 2.287 85 V HA -0.358 3.760 4.120 -0.003 0.000 0.248 85 V C 2.260 178.457 176.094 0.173 0.000 1.053 85 V CA 2.115 64.537 62.300 0.203 0.000 1.027 85 V CB -0.731 31.195 31.823 0.172 0.000 0.646 85 V HN 0.429 nan 8.190 nan 0.000 0.447 86 Y N 0.438 120.772 120.300 0.057 0.000 2.128 86 Y HA -0.233 4.315 4.550 -0.003 0.000 0.284 86 Y C 2.209 178.043 175.900 -0.109 0.000 1.154 86 Y CA 1.790 59.863 58.100 -0.045 0.000 1.149 86 Y CB -0.237 38.178 38.460 -0.075 0.000 0.976 86 Y HN 0.149 nan 8.280 nan 0.000 0.505 87 L N -1.384 119.790 121.223 -0.082 0.000 2.093 87 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 87 L C 2.307 179.176 176.870 -0.001 0.000 1.085 87 L CA 1.225 55.995 54.840 -0.118 0.000 0.755 87 L CB -0.733 41.333 42.059 0.012 0.000 0.904 87 L HN 0.279 nan 8.230 nan 0.000 0.435 88 F N 1.199 121.104 119.950 -0.076 0.000 2.146 88 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 88 F C 2.420 178.190 175.800 -0.050 0.000 1.096 88 F CA 0.979 58.953 58.000 -0.042 0.000 1.275 88 F CB -0.423 38.568 39.000 -0.015 0.000 1.008 88 F HN -0.014 nan 8.300 nan 0.000 0.480 89 A N 0.708 123.366 122.820 -0.270 0.000 1.933 89 A HA -0.164 4.155 4.320 -0.003 0.000 0.218 89 A C 2.354 179.762 177.584 -0.293 0.000 1.175 89 A CA 1.309 53.138 52.037 -0.346 0.000 0.628 89 A CB -0.567 18.285 19.000 -0.247 0.000 0.814 89 A HN 0.292 nan 8.150 nan 0.000 0.444 90 R N -0.613 119.692 120.500 -0.324 0.000 2.092 90 R HA -0.011 4.327 4.340 -0.003 0.000 0.231 90 R C 2.136 178.535 176.300 0.164 0.000 1.119 90 R CA 0.991 56.989 56.100 -0.172 0.000 0.970 90 R CB -1.100 29.045 30.300 -0.259 0.000 0.864 90 R HN 0.635 nan 8.270 nan 0.000 0.440 91 L N 0.875 122.213 121.223 0.191 0.000 1.989 91 L HA -0.217 4.122 4.340 -0.003 0.000 0.211 91 L C 2.477 179.455 176.870 0.179 0.000 1.071 91 L CA 1.649 56.675 54.840 0.310 0.000 0.749 91 L CB -0.180 41.987 42.059 0.180 0.000 0.890 91 L HN 0.169 nan 8.230 nan 0.000 0.431 92 R N -1.418 119.038 120.500 -0.074 0.000 2.120 92 R HA -0.240 4.098 4.340 -0.003 0.000 0.234 92 R C 2.173 178.458 176.300 -0.025 0.000 1.123 92 R CA 1.828 57.857 56.100 -0.118 0.000 0.975 92 R CB -0.604 29.511 30.300 -0.308 0.000 0.866 92 R HN 0.454 nan 8.270 nan 0.000 0.446 93 Y N 0.557 120.779 120.300 -0.130 0.000 2.145 93 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 93 Y C 2.058 177.915 175.900 -0.072 0.000 1.145 93 Y CA 1.551 59.571 58.100 -0.134 0.000 1.148 93 Y CB -0.414 37.931 38.460 -0.191 0.000 0.981 93 Y HN -0.020 nan 8.280 nan 0.000 0.507 94 F N 1.214 121.097 119.950 -0.111 0.000 2.075 94 F HA -0.236 4.289 4.527 -0.002 0.000 0.297 94 F C 2.349 178.044 175.800 -0.174 0.000 1.113 94 F CA 2.216 60.048 58.000 -0.279 0.000 1.218 94 F CB -0.557 38.111 39.000 -0.552 0.000 0.984 94 F HN 0.116 nan 8.300 nan 0.000 0.472 95 Q N 0.021 119.912 119.800 0.153 0.000 2.096 95 Q HA -0.146 4.193 4.340 -0.003 0.000 0.204 95 Q C 2.492 178.427 176.000 -0.108 0.000 0.982 95 Q CA 1.460 57.301 55.803 0.064 0.000 0.850 95 Q CB -0.836 27.994 28.738 0.152 0.000 0.901 95 Q HN 0.622 nan 8.270 nan 0.000 0.422 96 G N 0.189 108.906 108.800 -0.138 0.000 2.434 96 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.214 96 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.214 96 G C 1.154 175.934 174.900 -0.200 0.000 1.202 96 G CA 0.656 45.658 45.100 -0.163 0.000 0.788 96 G HN 0.281 nan 8.290 nan 0.000 0.539 97 Y N 2.340 122.326 120.300 -0.522 0.000 2.139 97 Y HA -0.218 4.330 4.550 -0.004 0.000 0.282 97 Y C 2.999 178.607 175.900 -0.487 0.000 1.179 97 Y CA 1.021 58.771 58.100 -0.584 0.000 1.161 97 Y CB -0.955 36.971 38.460 -0.890 0.000 0.970 97 Y HN 0.265 nan 8.280 nan 0.000 0.511 98 A N 0.187 122.740 122.820 -0.445 0.000 1.908 98 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 98 A C 2.430 179.881 177.584 -0.221 0.000 1.181 98 A CA 2.043 53.819 52.037 -0.436 0.000 0.627 98 A CB -0.633 18.070 19.000 -0.495 0.000 0.818 98 A HN 0.529 nan 8.150 nan 0.000 0.445 99 R N -1.355 119.055 120.500 -0.150 0.000 2.090 99 R HA 0.087 4.425 4.340 -0.003 0.000 0.228 99 R C 0.344 176.601 176.300 -0.073 0.000 1.110 99 R CA 1.128 57.177 56.100 -0.086 0.000 0.973 99 R CB -0.069 30.194 30.300 -0.061 0.000 0.869 99 R HN 0.409 nan 8.270 nan 0.000 0.440 100 S N -2.485 113.171 115.700 -0.074 0.000 2.560 100 S HA 0.404 4.872 4.470 -0.003 0.000 0.283 100 S C -0.019 174.547 174.600 -0.057 0.000 1.141 100 S CA -0.218 57.947 58.200 -0.058 0.000 0.902 100 S CB 1.547 64.708 63.200 -0.065 0.000 1.104 100 S HN 0.180 nan 8.310 nan 0.000 0.454 101 A N 3.365 126.160 122.820 -0.041 0.000 1.908 101 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 101 A C 1.957 179.392 177.584 -0.249 0.000 1.181 101 A CA 1.906 53.852 52.037 -0.152 0.000 0.627 101 A CB -0.707 18.239 19.000 -0.090 0.000 0.818 101 A HN 0.818 nan 8.150 nan 0.000 0.445 102 Q N -0.171 119.537 119.800 -0.153 0.000 2.170 102 Q HA -0.082 4.256 4.340 -0.003 0.000 0.203 102 Q C 1.819 177.723 176.000 -0.160 0.000 0.976 102 Q CA 1.304 57.024 55.803 -0.139 0.000 0.858 102 Q CB -0.244 28.445 28.738 -0.080 0.000 0.907 102 Q HN 0.708 nan 8.270 nan 0.000 0.433 103 L N 1.097 122.225 121.223 -0.160 0.000 2.551 103 L HA -0.060 4.278 4.340 -0.003 0.000 0.228 103 L C 2.507 179.238 176.870 -0.233 0.000 1.153 103 L CA 0.624 55.370 54.840 -0.157 0.000 0.851 103 L CB -0.283 41.704 42.059 -0.120 0.000 0.959 103 L HN 0.197 nan 8.230 nan 0.000 0.451 104 R N 0.370 120.653 120.500 -0.362 0.000 2.189 104 R HA -0.096 4.243 4.340 -0.003 0.000 0.218 104 R C 1.807 177.916 176.300 -0.318 0.000 1.074 104 R CA 0.954 56.747 56.100 -0.512 0.000 0.991 104 R CB -0.319 29.390 30.300 -0.985 0.000 0.883 104 R HN 0.347 nan 8.270 nan 0.000 0.457 105 L N 0.915 121.943 121.223 -0.325 0.000 2.023 105 L HA -0.000 4.338 4.340 -0.003 0.000 0.205 105 L C 2.926 179.473 176.870 -0.537 0.000 1.073 105 L CA 1.248 55.804 54.840 -0.472 0.000 0.745 105 L CB -0.626 41.241 42.059 -0.320 0.000 0.900 105 L HN 0.312 nan 8.230 nan 0.000 0.435 106 A N 0.849 123.554 122.820 -0.191 0.000 1.865 106 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 106 A C -0.040 177.514 177.584 -0.051 0.000 1.191 106 A CA 2.010 54.038 52.037 -0.015 0.000 0.623 106 A CB -1.957 17.051 19.000 0.013 0.000 0.826 106 A HN 0.314 nan 8.150 nan 0.000 0.444 107 P HA -0.078 nan 4.420 nan 0.000 0.222 107 P C 1.608 178.848 177.300 -0.101 0.000 1.153 107 P CA 0.772 63.821 63.100 -0.086 0.000 0.798 107 P CB -0.153 31.495 31.700 -0.087 0.000 0.796 108 L N -0.339 120.814 121.223 -0.118 0.000 2.013 108 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 108 L C 2.443 179.204 176.870 -0.183 0.000 1.073 108 L CA 2.070 56.760 54.840 -0.250 0.000 0.753 108 L CB -1.670 40.211 42.059 -0.297 0.000 0.890 108 L HN -0.154 nan 8.230 nan 0.000 0.432 109 Y N -0.032 120.248 120.300 -0.033 0.000 2.181 109 Y HA -0.123 4.426 4.550 -0.002 0.000 0.288 109 Y C 2.635 178.537 175.900 0.003 0.000 1.146 109 Y CA 0.918 59.016 58.100 -0.003 0.000 1.164 109 Y CB -1.651 36.812 38.460 0.006 0.000 0.982 109 Y HN 0.300 nan 8.280 nan 0.000 0.515 110 A N 0.086 122.982 122.820 0.126 0.000 1.908 110 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 110 A C 2.531 180.139 177.584 0.038 0.000 1.181 110 A CA 2.527 54.604 52.037 0.066 0.000 0.627 110 A CB -1.201 17.806 19.000 0.012 0.000 0.818 110 A HN 0.515 nan 8.150 nan 0.000 0.445 111 S N -0.037 115.630 115.700 -0.056 0.000 2.383 111 S HA 0.091 4.559 4.470 -0.003 0.000 0.227 111 S C 2.096 176.752 174.600 0.092 0.000 1.026 111 S CA 1.308 59.447 58.200 -0.102 0.000 0.981 111 S CB -0.627 62.314 63.200 -0.431 0.000 0.818 111 S HN 0.919 nan 8.310 nan 0.000 0.472 112 A N 2.420 125.276 122.820 0.060 0.000 1.902 112 A HA -0.010 4.309 4.320 -0.003 0.000 0.217 112 A C 2.407 180.156 177.584 0.276 0.000 1.181 112 A CA 1.308 53.423 52.037 0.131 0.000 0.623 112 A CB -0.660 18.467 19.000 0.212 0.000 0.818 112 A HN 0.584 nan 8.150 nan 0.000 0.443 113 R N -0.588 120.065 120.500 0.256 0.000 2.091 113 R HA -0.121 4.217 4.340 -0.003 0.000 0.238 113 R C 2.445 178.882 176.300 0.227 0.000 1.136 113 R CA 1.319 57.566 56.100 0.245 0.000 0.959 113 R CB -0.431 29.964 30.300 0.159 0.000 0.856 113 R HN 0.527 nan 8.270 nan 0.000 0.437 114 A N 0.814 123.757 122.820 0.206 0.000 1.897 114 A HA -0.107 4.211 4.320 -0.003 0.000 0.215 114 A C 2.015 179.714 177.584 0.192 0.000 1.181 114 A CA 0.795 52.956 52.037 0.208 0.000 0.620 114 A CB -0.324 18.825 19.000 0.248 0.000 0.821 114 A HN 0.172 nan 8.150 nan 0.000 0.443 115 L N -1.456 119.870 121.223 0.171 0.000 2.056 115 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 115 L C 2.156 179.035 176.870 0.015 0.000 1.078 115 L CA 1.556 56.392 54.840 -0.007 0.000 0.749 115 L CB -0.959 41.019 42.059 -0.135 0.000 0.901 115 L HN 0.614 nan 8.230 nan 0.000 0.433 116 W N -1.155 120.182 121.300 0.062 0.000 2.342 116 W HA -0.260 4.398 4.660 -0.003 0.000 0.297 116 W C 2.404 178.929 176.519 0.009 0.000 1.213 116 W CA 0.639 58.005 57.345 0.035 0.000 1.251 116 W CB -0.251 29.231 29.460 0.037 0.000 1.136 116 W HN 0.188 nan 8.180 nan 0.000 0.526 117 L N 0.229 121.598 121.223 0.244 0.000 2.046 117 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 117 L C 2.088 178.986 176.870 0.047 0.000 1.077 117 L CA 1.829 56.734 54.840 0.110 0.000 0.747 117 L CB -1.021 41.086 42.059 0.080 0.000 0.896 117 L HN 0.016 nan 8.230 nan 0.000 0.432 118 L N -1.865 119.391 121.223 0.055 0.000 2.046 118 L HA -0.220 4.119 4.340 -0.003 0.000 0.208 118 L C 2.429 179.305 176.870 0.011 0.000 1.077 118 L CA 1.000 55.846 54.840 0.010 0.000 0.747 118 L CB -0.593 41.466 42.059 -0.001 0.000 0.896 118 L HN 0.109 nan 8.230 nan 0.000 0.432 119 V N -0.076 119.871 119.914 0.054 0.000 2.343 119 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 119 V C 2.696 178.844 176.094 0.090 0.000 1.051 119 V CA 1.836 64.184 62.300 0.080 0.000 1.036 119 V CB -0.760 31.154 31.823 0.152 0.000 0.654 119 V HN 0.492 nan 8.190 nan 0.000 0.451 120 A N -0.339 122.536 122.820 0.091 0.000 1.898 120 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 120 A C 2.169 179.716 177.584 -0.061 0.000 1.181 120 A CA 1.538 53.594 52.037 0.032 0.000 0.620 120 A CB -0.451 18.559 19.000 0.017 0.000 0.819 120 A HN 0.512 nan 8.150 nan 0.000 0.442 121 L N -0.865 120.264 121.223 -0.157 0.000 2.141 121 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 121 L C 3.047 179.891 176.870 -0.043 0.000 1.094 121 L CA 0.885 55.514 54.840 -0.352 0.000 0.763 121 L CB -0.607 41.113 42.059 -0.566 0.000 0.908 121 L HN 0.428 nan 8.230 nan 0.000 0.437 122 A N 0.375 123.211 122.820 0.028 0.000 1.902 122 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 122 A C 2.574 180.210 177.584 0.087 0.000 1.181 122 A CA 1.726 53.817 52.037 0.089 0.000 0.623 122 A CB -0.656 18.375 19.000 0.052 0.000 0.818 122 A HN 0.377 nan 8.150 nan 0.000 0.443 123 A N -0.183 122.678 122.820 0.068 0.000 1.877 123 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 123 A C 2.177 179.829 177.584 0.113 0.000 1.186 123 A CA 1.530 53.613 52.037 0.076 0.000 0.620 123 A CB -0.666 18.375 19.000 0.068 0.000 0.822 123 A HN 0.473 nan 8.150 nan 0.000 0.443 124 L N -0.683 120.616 121.223 0.127 0.000 2.046 124 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 124 L C 2.839 179.878 176.870 0.282 0.000 1.077 124 L CA 1.197 56.153 54.840 0.194 0.000 0.747 124 L CB -0.847 41.339 42.059 0.211 0.000 0.896 124 L HN 0.489 nan 8.230 nan 0.000 0.432 125 G N -0.068 108.945 108.800 0.354 0.000 2.402 125 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.216 125 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.216 125 G C 1.645 176.718 174.900 0.289 0.000 1.162 125 G CA 0.465 45.794 45.100 0.381 0.000 0.777 125 G HN 0.209 nan 8.290 nan 0.000 0.539 126 L N -0.270 121.048 121.223 0.158 0.000 2.056 126 L HA 0.033 4.371 4.340 -0.003 0.000 0.207 126 L C 2.880 179.908 176.870 0.263 0.000 1.078 126 L CA 0.395 55.290 54.840 0.091 0.000 0.749 126 L CB -0.353 41.725 42.059 0.031 0.000 0.901 126 L HN 0.172 nan 8.230 nan 0.000 0.433 127 L N -0.341 121.010 121.223 0.213 0.000 2.012 127 L HA -0.241 4.098 4.340 -0.003 0.000 0.210 127 L C 2.824 179.803 176.870 0.182 0.000 1.073 127 L CA 1.443 56.403 54.840 0.199 0.000 0.748 127 L CB -0.580 41.565 42.059 0.144 0.000 0.891 127 L HN 0.250 nan 8.230 nan 0.000 0.431 128 A N -1.164 121.759 122.820 0.172 0.000 1.972 128 A HA -0.308 4.011 4.320 -0.003 0.000 0.219 128 A C 2.053 179.699 177.584 0.103 0.000 1.169 128 A CA 1.986 54.100 52.037 0.128 0.000 0.635 128 A CB -0.826 18.251 19.000 0.128 0.000 0.810 128 A HN 0.582 nan 8.150 nan 0.000 0.446 129 H N -2.055 117.039 119.070 0.040 0.000 2.363 129 H HA -0.026 4.529 4.556 -0.003 0.000 0.301 129 H C 1.388 176.606 175.328 -0.183 0.000 1.074 129 H CA 2.143 58.130 56.048 -0.103 0.000 1.354 129 H CB -0.148 29.503 29.762 -0.185 0.000 1.397 129 H HN 0.453 nan 8.280 nan 0.000 0.516 130 F N -1.298 118.675 119.950 0.038 0.000 2.530 130 F HA 0.076 4.601 4.527 -0.003 0.000 0.292 130 F C 2.003 177.789 175.800 -0.023 0.000 1.109 130 F CA 0.080 58.075 58.000 -0.008 0.000 1.450 130 F CB -0.206 38.829 39.000 0.059 0.000 1.114 130 F HN 0.166 nan 8.300 nan 0.000 0.560 131 L N 1.129 122.452 121.223 0.167 0.000 2.027 131 L HA -0.002 4.337 4.340 -0.003 0.000 0.206 131 L C -0.712 176.192 176.870 0.056 0.000 1.074 131 L CA 2.026 56.929 54.840 0.104 0.000 0.745 131 L CB -1.689 40.423 42.059 0.089 0.000 0.898 131 L HN -0.104 nan 8.230 nan 0.000 0.433 132 P HA -0.187 nan 4.420 nan 0.000 0.214 132 P C 1.536 178.838 177.300 0.004 0.000 1.163 132 P CA 2.164 65.267 63.100 0.005 0.000 0.889 132 P CB -0.172 31.517 31.700 -0.018 0.000 0.790 133 A N -0.357 122.460 122.820 -0.005 0.000 1.930 133 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 133 A C 2.306 179.908 177.584 0.031 0.000 1.175 133 A CA 2.006 54.046 52.037 0.005 0.000 0.627 133 A CB -1.601 17.393 19.000 -0.009 0.000 0.815 133 A HN 0.191 nan 8.150 nan 0.000 0.443 134 A N -0.185 122.668 122.820 0.054 0.000 1.902 134 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 134 A C 2.149 179.750 177.584 0.029 0.000 1.181 134 A CA 1.433 53.498 52.037 0.047 0.000 0.623 134 A CB -0.556 18.477 19.000 0.056 0.000 0.818 134 A HN 0.470 nan 8.150 nan 0.000 0.443 135 L N -1.228 120.011 121.223 0.027 0.000 2.056 135 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 135 L C 2.773 179.651 176.870 0.014 0.000 1.078 135 L CA 1.673 56.524 54.840 0.019 0.000 0.749 135 L CB -0.476 41.594 42.059 0.019 0.000 0.901 135 L HN 0.467 nan 8.230 nan 0.000 0.433 136 R N 0.449 120.956 120.500 0.012 0.000 2.083 136 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 136 R C 2.350 178.656 176.300 0.009 0.000 1.137 136 R CA 1.623 57.728 56.100 0.008 0.000 0.951 136 R CB -0.263 30.040 30.300 0.005 0.000 0.851 136 R HN 0.327 nan 8.270 nan 0.000 0.434 137 A N 0.617 123.444 122.820 0.012 0.000 1.902 137 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 137 A C 2.381 179.971 177.584 0.010 0.000 1.181 137 A CA 1.634 53.678 52.037 0.012 0.000 0.623 137 A CB -0.899 18.111 19.000 0.017 0.000 0.818 137 A HN 0.558 nan 8.150 nan 0.000 0.443 138 A N -0.295 122.531 122.820 0.010 0.000 1.865 138 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 138 A C 2.210 179.798 177.584 0.006 0.000 1.191 138 A CA 1.710 53.752 52.037 0.008 0.000 0.623 138 A CB -0.731 18.274 19.000 0.008 0.000 0.826 138 A HN 0.464 nan 8.150 nan 0.000 0.444 139 L N -0.668 120.559 121.223 0.007 0.000 2.017 139 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 139 L C 2.588 179.460 176.870 0.005 0.000 1.073 139 L CA 1.268 56.111 54.840 0.005 0.000 0.745 139 L CB -0.411 41.651 42.059 0.006 0.000 0.894 139 L HN 0.402 nan 8.230 nan 0.000 0.432 140 L N -0.914 120.312 121.223 0.005 0.000 2.079 140 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 140 L C 2.613 179.485 176.870 0.004 0.000 1.081 140 L CA 1.306 56.148 54.840 0.004 0.000 0.752 140 L CB -1.255 40.807 42.059 0.005 0.000 0.896 140 L HN 0.375 nan 8.230 nan 0.000 0.433 141 G N 0.055 108.857 108.800 0.005 0.000 2.440 141 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.218 141 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.218 141 G C 1.692 176.594 174.900 0.003 0.000 1.154 141 G CA 0.434 45.536 45.100 0.004 0.000 0.767 141 G HN 0.286 nan 8.290 nan 0.000 0.552 142 R N -0.056 120.446 120.500 0.003 0.000 2.189 142 R HA 0.182 4.520 4.340 -0.003 0.000 0.218 142 R C 2.377 178.678 176.300 0.002 0.000 1.074 142 R CA 0.093 56.194 56.100 0.003 0.000 0.991 142 R CB -0.533 29.769 30.300 0.003 0.000 0.883 142 R HN 0.322 nan 8.270 nan 0.000 0.457 143 L N 1.849 123.074 121.223 0.003 0.000 2.191 143 L HA -0.118 4.220 4.340 -0.003 0.000 0.212 143 L C 0.466 177.337 176.870 0.002 0.000 1.103 143 L CA 0.922 55.763 54.840 0.002 0.000 0.769 143 L CB -0.533 41.528 42.059 0.002 0.000 0.908 143 L HN 0.170 nan 8.230 nan 0.000 0.438 144 R N 0.633 121.135 120.500 0.002 0.000 3.716 144 R HA -0.066 4.272 4.340 -0.003 0.000 0.303 144 R C 0.866 177.167 176.300 0.001 0.000 0.831 144 R CA 0.827 56.928 56.100 0.002 0.000 0.969 144 R CB -1.518 28.783 30.300 0.002 0.000 0.957 144 R HN 0.169 nan 8.270 nan 0.000 0.374 145 T N -0.616 113.938 114.554 0.001 0.000 12.246 145 T HA -0.358 3.990 4.350 -0.003 0.000 0.410 145 T C 1.047 175.748 174.700 0.001 0.000 1.451 145 T CA 2.927 65.027 62.100 0.001 0.000 2.343 145 T CB -1.417 67.451 68.868 0.001 0.000 2.798 145 T HN 1.378 nan 8.240 nan 0.000 0.792 146 L N 0.000 121.224 121.223 0.001 0.000 2.949 146 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 146 L CA 0.000 nan 54.840 nan 0.000 0.813 146 L CB 0.000 nan 42.059 nan 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502