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 1v8o_1_H DATA FIRST_RESID 1 DATA SEQUENCE AAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVXSSFKV LEDPPLDEVX RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 A N -0.842 121.982 122.820 0.006 0.000 4.287 2 A HA -0.177 4.143 4.320 -0.000 0.000 0.258 2 A C 0.861 178.456 177.584 0.018 0.000 0.811 2 A CA 1.414 53.459 52.037 0.013 0.000 1.245 2 A CB -2.559 16.455 19.000 0.023 0.000 1.055 2 A HN 1.843 nan 8.150 nan 0.000 0.763 3 V N 1.077 121.003 119.914 0.020 0.000 2.540 3 V HA 0.113 4.233 4.120 -0.000 0.000 0.297 3 V C 1.340 177.426 176.094 -0.013 0.000 1.024 3 V CA 1.572 63.892 62.300 0.033 0.000 1.105 3 V CB 0.981 32.827 31.823 0.038 0.000 0.938 3 V HN 0.607 nan 8.190 nan 0.000 0.482 4 E N 2.943 123.129 120.200 -0.025 0.000 2.306 4 E HA 0.157 4.507 4.350 -0.000 0.000 0.201 4 E C -0.714 175.678 176.600 -0.348 0.000 0.874 4 E CA 0.278 56.531 56.400 -0.245 0.000 0.972 4 E CB 0.624 30.076 29.700 -0.414 0.000 0.957 4 E HN 0.725 nan 8.360 nan 0.000 0.492 5 Y N 0.141 120.448 120.300 0.012 0.000 2.509 5 Y HA 0.459 5.008 4.550 -0.000 0.000 0.341 5 Y C -0.515 175.406 175.900 0.036 0.000 1.038 5 Y CA -1.287 56.821 58.100 0.014 0.000 1.089 5 Y CB 1.298 39.759 38.460 0.002 0.000 1.241 5 Y HN -0.098 nan 8.280 nan 0.000 0.468 6 L N 2.677 124.021 121.223 0.202 0.000 2.305 6 L HA 0.721 5.060 4.340 -0.000 0.000 0.284 6 L C -1.354 175.588 176.870 0.120 0.000 1.013 6 L CA -0.720 54.209 54.840 0.149 0.000 0.819 6 L CB 1.223 43.360 42.059 0.130 0.000 1.227 6 L HN 0.461 nan 8.230 nan 0.000 0.417 7 V N 5.018 124.970 119.914 0.064 0.000 2.398 7 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 7 V C -0.186 175.838 176.094 -0.117 0.000 1.026 7 V CA -0.718 61.544 62.300 -0.064 0.000 0.868 7 V CB 1.350 33.082 31.823 -0.152 0.000 0.982 7 V HN 0.893 nan 8.190 nan 0.000 0.443 8 D N 4.667 124.910 120.400 -0.261 0.000 2.478 8 D HA 0.417 5.057 4.640 -0.000 0.000 0.274 8 D C 1.222 177.324 176.300 -0.330 0.000 1.234 8 D CA 0.043 53.702 54.000 -0.569 0.000 1.069 8 D CB 1.162 41.254 40.800 -1.179 0.000 1.113 8 D HN 0.416 nan 8.370 nan 0.000 0.571 9 A N -0.075 122.566 122.820 -0.299 0.000 1.877 9 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 9 A C 2.183 179.706 177.584 -0.102 0.000 1.186 9 A CA 2.745 54.703 52.037 -0.132 0.000 0.620 9 A CB -1.371 17.582 19.000 -0.079 0.000 0.822 9 A HN 0.677 nan 8.150 nan 0.000 0.443 10 S N 0.169 115.782 115.700 -0.145 0.000 2.382 10 S HA 0.003 4.472 4.470 -0.000 0.000 0.228 10 S C 2.026 176.606 174.600 -0.032 0.000 1.027 10 S CA 1.486 59.632 58.200 -0.089 0.000 0.991 10 S CB -0.592 62.547 63.200 -0.101 0.000 0.823 10 S HN 0.894 nan 8.310 nan 0.000 0.469 11 A N 1.946 124.712 122.820 -0.089 0.000 1.898 11 A HA 0.252 4.571 4.320 -0.000 0.000 0.214 11 A C 2.237 179.776 177.584 -0.075 0.000 1.183 11 A CA 1.007 52.995 52.037 -0.082 0.000 0.622 11 A CB -0.798 18.123 19.000 -0.131 0.000 0.824 11 A HN 0.475 nan 8.150 nan 0.000 0.444 12 L N -1.322 119.833 121.223 -0.113 0.000 2.043 12 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 12 L C 2.271 179.164 176.870 0.040 0.000 1.075 12 L CA 2.200 56.959 54.840 -0.135 0.000 0.752 12 L CB -1.181 40.765 42.059 -0.188 0.000 0.891 12 L HN 0.520 nan 8.230 nan 0.000 0.432 13 Y N 0.187 120.452 120.300 -0.058 0.000 2.133 13 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 13 Y C 2.643 178.551 175.900 0.014 0.000 1.134 13 Y CA 1.871 59.970 58.100 -0.002 0.000 1.133 13 Y CB -0.587 37.869 38.460 -0.007 0.000 0.987 13 Y HN 0.267 nan 8.280 nan 0.000 0.502 14 A N -0.389 122.514 122.820 0.137 0.000 1.933 14 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 14 A C 2.276 179.880 177.584 0.033 0.000 1.175 14 A CA 1.609 53.680 52.037 0.058 0.000 0.628 14 A CB -1.064 17.971 19.000 0.059 0.000 0.814 14 A HN 0.501 nan 8.150 nan 0.000 0.444 15 L N -0.906 120.354 121.223 0.062 0.000 2.141 15 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 15 L C 2.904 180.066 176.870 0.487 0.000 1.094 15 L CA 0.828 55.766 54.840 0.163 0.000 0.763 15 L CB -0.463 41.460 42.059 -0.227 0.000 0.908 15 L HN 0.434 nan 8.230 nan 0.000 0.437 16 A N -0.089 122.916 122.820 0.308 0.000 2.225 16 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 16 A C 2.169 179.916 177.584 0.273 0.000 1.164 16 A CA 1.407 53.653 52.037 0.348 0.000 0.710 16 A CB -0.445 18.609 19.000 0.089 0.000 0.780 16 A HN 0.402 nan 8.150 nan 0.000 0.473 17 A N -1.977 120.896 122.820 0.089 0.000 2.308 17 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 17 A C 0.849 178.336 177.584 -0.161 0.000 1.216 17 A CA 0.190 52.161 52.037 -0.111 0.000 0.864 17 A CB -0.068 18.748 19.000 -0.306 0.000 0.902 17 A HN 0.493 nan 8.150 nan 0.000 0.499 18 H N -2.577 116.690 119.070 0.328 0.000 2.767 18 H HA 0.118 4.674 4.556 -0.000 0.000 0.235 18 H C 0.516 175.919 175.328 0.126 0.000 1.256 18 H CA -0.887 55.315 56.048 0.257 0.000 0.957 18 H CB -0.676 29.266 29.762 0.300 0.000 2.117 18 H HN 0.441 nan 8.280 nan 0.000 0.602 19 Y N 2.705 122.997 120.300 -0.013 0.000 1.997 19 Y HA -0.370 4.180 4.550 -0.000 0.000 0.265 19 Y C 1.697 177.131 175.900 -0.778 0.000 1.193 19 Y CA 2.433 60.177 58.100 -0.593 0.000 1.106 19 Y CB 0.052 38.351 38.460 -0.269 0.000 0.940 19 Y HN 0.194 nan 8.280 nan 0.000 0.494 20 D N -0.163 120.079 120.400 -0.263 0.000 2.190 20 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 20 D C 1.929 178.071 176.300 -0.264 0.000 0.992 20 D CA 1.699 55.541 54.000 -0.263 0.000 0.854 20 D CB -0.322 40.436 40.800 -0.069 0.000 0.936 20 D HN 0.461 nan 8.370 nan 0.000 0.462 21 K N -0.098 120.207 120.400 -0.158 0.000 2.439 21 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 21 K C 1.562 178.219 176.600 0.094 0.000 1.041 21 K CA 0.573 56.853 56.287 -0.011 0.000 0.970 21 K CB 0.141 32.684 32.500 0.073 0.000 0.773 21 K HN 0.459 nan 8.250 nan 0.000 0.479 22 W N -1.161 120.115 121.300 -0.040 0.000 2.355 22 W HA 0.155 4.815 4.660 -0.000 0.000 0.303 22 W C 0.508 176.920 176.519 -0.179 0.000 0.939 22 W CA -0.295 57.042 57.345 -0.014 0.000 1.377 22 W CB -0.354 29.097 29.460 -0.016 0.000 1.048 22 W HN -0.172 nan 8.180 nan 0.000 0.542 23 I N 3.403 123.514 120.570 -0.766 0.000 2.248 23 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 23 I C 2.487 178.402 176.117 -0.337 0.000 1.107 23 I CA 2.282 63.147 61.300 -0.725 0.000 1.373 23 I CB -1.350 36.081 38.000 -0.948 0.000 1.055 23 I HN -0.002 nan 8.210 nan 0.000 0.418 24 K N 0.191 120.382 120.400 -0.349 0.000 2.442 24 K HA -0.127 4.193 4.320 -0.000 0.000 0.198 24 K C 1.083 177.425 176.600 -0.429 0.000 1.044 24 K CA 1.471 57.525 56.287 -0.387 0.000 0.948 24 K CB -0.410 31.812 32.500 -0.464 0.000 0.762 24 K HN 0.490 nan 8.250 nan 0.000 0.472 25 H N 0.638 119.700 119.070 -0.014 0.000 2.674 25 H HA 0.153 4.709 4.556 -0.000 0.000 0.274 25 H C 1.314 176.655 175.328 0.023 0.000 1.121 25 H CA 0.187 56.252 56.048 0.027 0.000 1.132 25 H CB 0.465 30.263 29.762 0.059 0.000 1.606 25 H HN 0.372 nan 8.280 nan 0.000 0.558 26 R N 1.300 121.837 120.500 0.061 0.000 2.133 26 R HA -0.162 4.178 4.340 -0.000 0.000 0.247 26 R C 1.448 177.730 176.300 -0.029 0.000 1.151 26 R CA 1.700 57.776 56.100 -0.040 0.000 0.971 26 R CB -0.339 29.901 30.300 -0.100 0.000 0.866 26 R HN 0.192 nan 8.270 nan 0.000 0.447 27 E N 0.659 120.868 120.200 0.015 0.000 2.265 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 27 E C 1.400 178.041 176.600 0.069 0.000 0.996 27 E CA 1.016 57.436 56.400 0.034 0.000 0.832 27 E CB 0.112 29.831 29.700 0.031 0.000 0.756 27 E HN 0.468 nan 8.360 nan 0.000 0.491 28 K N -0.282 120.185 120.400 0.111 0.000 2.361 28 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 28 K C 0.019 176.748 176.600 0.215 0.000 1.039 28 K CA 0.053 56.441 56.287 0.168 0.000 1.001 28 K CB 0.453 33.099 32.500 0.244 0.000 0.795 28 K HN -0.059 nan 8.250 nan 0.000 0.495 29 L N 0.496 121.804 121.223 0.142 0.000 2.343 29 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 29 L C -0.012 177.015 176.870 0.262 0.000 1.056 29 L CA -0.628 54.329 54.840 0.196 0.000 0.804 29 L CB 1.003 43.108 42.059 0.077 0.000 1.203 29 L HN -0.068 nan 8.230 nan 0.000 0.440 30 A N 3.378 126.379 122.820 0.302 0.000 2.566 30 A HA 0.945 5.265 4.320 -0.000 0.000 0.292 30 A C -0.727 176.953 177.584 0.159 0.000 1.112 30 A CA -0.454 51.722 52.037 0.231 0.000 0.707 30 A CB 2.215 21.291 19.000 0.126 0.000 1.302 30 A HN 0.706 nan 8.150 nan 0.000 0.409 31 I N -2.123 118.489 120.570 0.070 0.000 3.343 31 I HA 0.785 4.955 4.170 -0.000 0.000 0.315 31 I C -1.430 174.659 176.117 -0.047 0.000 1.153 31 I CA -1.249 60.045 61.300 -0.010 0.000 0.952 31 I CB 1.786 39.706 38.000 -0.134 0.000 1.287 31 I HN 0.530 nan 8.210 nan 0.000 0.472 32 L N 1.247 122.438 121.223 -0.053 0.000 2.330 32 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 32 L C 1.171 177.977 176.870 -0.106 0.000 1.013 32 L CA -0.948 53.815 54.840 -0.128 0.000 0.816 32 L CB 1.266 43.180 42.059 -0.241 0.000 1.287 32 L HN 0.622 nan 8.230 nan 0.000 0.435 33 H N 1.112 120.190 119.070 0.014 0.000 2.460 33 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 33 H C 1.916 177.330 175.328 0.144 0.000 1.103 33 H CA 1.490 57.584 56.048 0.076 0.000 1.292 33 H CB 0.408 30.237 29.762 0.112 0.000 1.376 33 H HN 0.518 nan 8.280 nan 0.000 0.531 34 L N 0.685 122.004 121.223 0.159 0.000 2.042 34 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 34 L C 2.144 179.094 176.870 0.134 0.000 1.076 34 L CA 1.543 56.447 54.840 0.107 0.000 0.749 34 L CB -0.444 41.549 42.059 -0.110 0.000 0.893 34 L HN 0.260 nan 8.230 nan 0.000 0.432 35 T N 0.457 115.077 114.554 0.110 0.000 2.699 35 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 35 T C 1.818 176.522 174.700 0.007 0.000 1.036 35 T CA 1.963 64.115 62.100 0.087 0.000 1.147 35 T CB -0.452 68.434 68.868 0.031 0.000 0.862 35 T HN 0.343 nan 8.240 nan 0.000 0.446 36 I N -0.299 120.241 120.570 -0.051 0.000 2.208 36 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 36 I C 2.240 178.229 176.117 -0.214 0.000 1.097 36 I CA 1.679 62.876 61.300 -0.171 0.000 1.363 36 I CB -0.519 37.296 38.000 -0.307 0.000 1.051 36 I HN 0.248 nan 8.210 nan 0.000 0.413 37 Y N 0.853 121.157 120.300 0.005 0.000 2.220 37 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 37 Y C 2.634 178.527 175.900 -0.011 0.000 1.129 37 Y CA 1.169 59.261 58.100 -0.013 0.000 1.161 37 Y CB -0.374 38.058 38.460 -0.047 0.000 0.997 37 Y HN 0.109 nan 8.280 nan 0.000 0.522 38 E N 0.075 120.345 120.200 0.117 0.000 2.051 38 E HA -0.221 4.128 4.350 -0.000 0.000 0.192 38 E C 2.414 179.048 176.600 0.056 0.000 0.991 38 E CA 0.973 57.412 56.400 0.065 0.000 0.799 38 E CB -0.258 29.467 29.700 0.041 0.000 0.748 38 E HN 0.455 nan 8.360 nan 0.000 0.449 39 A N 0.966 123.822 122.820 0.060 0.000 1.877 39 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 39 A C 2.400 180.083 177.584 0.165 0.000 1.186 39 A CA 1.835 53.944 52.037 0.121 0.000 0.620 39 A CB -1.244 17.822 19.000 0.111 0.000 0.822 39 A HN 0.388 nan 8.150 nan 0.000 0.443 40 G N -0.148 108.715 108.800 0.106 0.000 2.459 40 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.217 40 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.217 40 G C 1.571 176.583 174.900 0.187 0.000 1.183 40 G CA 1.072 46.246 45.100 0.125 0.000 0.776 40 G HN 0.590 nan 8.290 nan 0.000 0.552 41 N N 1.210 120.007 118.700 0.162 0.000 2.289 41 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 41 N C 2.461 178.139 175.510 0.280 0.000 1.016 41 N CA 1.171 54.354 53.050 0.221 0.000 0.872 41 N CB -0.130 38.445 38.487 0.146 0.000 0.973 41 N HN 0.273 nan 8.380 nan 0.000 0.433 42 A N 1.658 124.568 122.820 0.149 0.000 1.873 42 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 42 A C 2.207 179.876 177.584 0.143 0.000 1.186 42 A CA 0.631 52.685 52.037 0.029 0.000 0.616 42 A CB -0.725 18.112 19.000 -0.271 0.000 0.823 42 A HN 0.358 nan 8.150 nan 0.000 0.442 43 L N -1.509 119.883 121.223 0.283 0.000 2.141 43 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 43 L C 2.180 179.203 176.870 0.256 0.000 1.094 43 L CA 2.202 57.239 54.840 0.327 0.000 0.763 43 L CB -0.830 41.425 42.059 0.326 0.000 0.908 43 L HN 0.748 nan 8.230 nan 0.000 0.437 44 W N 1.604 122.956 121.300 0.086 0.000 2.358 44 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 44 W C 2.474 179.006 176.519 0.022 0.000 1.208 44 W CA 1.884 59.248 57.345 0.031 0.000 1.274 44 W CB -0.133 29.331 29.460 0.007 0.000 1.138 44 W HN -0.010 nan 8.180 nan 0.000 0.515 45 K N 0.084 120.412 120.400 -0.121 0.000 2.057 45 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 45 K C 1.891 178.337 176.600 -0.257 0.000 1.049 45 K CA 2.017 58.098 56.287 -0.343 0.000 0.931 45 K CB -0.341 32.108 32.500 -0.086 0.000 0.714 45 K HN 0.274 nan 8.250 nan 0.000 0.440 46 E N 0.367 120.516 120.200 -0.085 0.000 2.150 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 46 E C 2.033 178.597 176.600 -0.060 0.000 0.985 46 E CA 0.928 57.310 56.400 -0.030 0.000 0.814 46 E CB -0.080 29.665 29.700 0.075 0.000 0.752 46 E HN 0.323 nan 8.360 nan 0.000 0.466 47 A N 1.727 124.495 122.820 -0.086 0.000 1.930 47 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 47 A C 2.150 179.604 177.584 -0.215 0.000 1.175 47 A CA 0.881 52.875 52.037 -0.072 0.000 0.627 47 A CB -0.238 18.722 19.000 -0.067 0.000 0.815 47 A HN -0.013 nan 8.150 nan 0.000 0.443 48 R N -0.160 120.071 120.500 -0.448 0.000 2.081 48 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 48 R C 1.460 177.609 176.300 -0.252 0.000 1.131 48 R CA 1.149 56.965 56.100 -0.474 0.000 0.960 48 R CB -0.747 29.071 30.300 -0.803 0.000 0.856 48 R HN 0.573 nan 8.270 nan 0.000 0.436 49 L N 0.834 121.937 121.223 -0.199 0.000 2.713 49 L HA 0.137 4.477 4.340 -0.000 0.000 0.245 49 L C 0.639 177.471 176.870 -0.063 0.000 1.169 49 L CA 0.173 54.946 54.840 -0.111 0.000 0.962 49 L CB -0.736 41.271 42.059 -0.088 0.000 1.161 49 L HN 0.281 nan 8.230 nan 0.000 0.427 50 G N 2.227 110.992 108.800 -0.059 0.000 2.880 50 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 50 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 50 G C -0.160 174.749 174.900 0.016 0.000 1.505 50 G CA -0.084 45.011 45.100 -0.009 0.000 1.057 50 G HN 0.752 nan 8.290 nan 0.000 0.599 51 R N -1.481 119.048 120.500 0.047 0.000 3.895 51 R HA 0.187 4.527 4.340 -0.000 0.000 0.296 51 R C -0.296 176.050 176.300 0.078 0.000 0.746 51 R CA -0.376 55.754 56.100 0.049 0.000 1.079 51 R CB -1.381 28.943 30.300 0.040 0.000 1.477 51 R HN 2.000 nan 8.270 nan 0.000 0.484 52 V N 1.376 121.325 119.914 0.058 0.000 2.484 52 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 52 V C 0.360 176.445 176.094 -0.015 0.000 0.976 52 V CA 1.243 63.566 62.300 0.039 0.000 1.141 52 V CB 0.188 32.018 31.823 0.011 0.000 0.975 52 V HN 1.102 nan 8.190 nan 0.000 0.466 53 D N 3.783 124.156 120.400 -0.044 0.000 4.276 53 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 53 D C 0.676 176.929 176.300 -0.079 0.000 0.458 53 D CA 0.373 54.310 54.000 -0.104 0.000 0.660 53 D CB -1.605 39.169 40.800 -0.043 0.000 1.643 53 D HN 0.655 nan 8.370 nan 0.000 0.106 54 W N 2.063 123.377 121.300 0.023 0.000 2.304 54 W HA -0.100 4.560 4.660 -0.000 0.000 0.315 54 W C 1.563 178.111 176.519 0.050 0.000 1.233 54 W CA 1.985 59.356 57.345 0.044 0.000 1.261 54 W CB -1.409 28.082 29.460 0.052 0.000 1.150 54 W HN 0.139 nan 8.180 nan 0.000 0.494 55 A N 1.954 124.224 122.820 -0.916 0.000 1.877 55 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 55 A C 2.399 179.810 177.584 -0.288 0.000 1.186 55 A CA 3.177 54.696 52.037 -0.863 0.000 0.620 55 A CB -1.308 16.908 19.000 -1.307 0.000 0.822 55 A HN 0.432 nan 8.150 nan 0.000 0.443 56 A N -0.190 122.472 122.820 -0.264 0.000 1.855 56 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 56 A C 2.563 180.128 177.584 -0.031 0.000 1.191 56 A CA 2.250 54.210 52.037 -0.129 0.000 0.613 56 A CB -1.243 17.678 19.000 -0.131 0.000 0.829 56 A HN 1.160 nan 8.150 nan 0.000 0.442 57 A N 0.418 123.237 122.820 -0.001 0.000 1.917 57 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 57 A C 2.546 180.203 177.584 0.122 0.000 1.182 57 A CA 2.856 54.937 52.037 0.072 0.000 0.633 57 A CB -1.120 17.938 19.000 0.097 0.000 0.819 57 A HN 1.108 nan 8.150 nan 0.000 0.448 58 S N -0.721 115.066 115.700 0.145 0.000 2.383 58 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 58 S C 2.044 176.703 174.600 0.099 0.000 1.026 58 S CA 1.171 59.469 58.200 0.163 0.000 0.981 58 S CB -0.440 62.919 63.200 0.266 0.000 0.818 58 S HN 0.590 nan 8.310 nan 0.000 0.472 59 R N 0.233 120.773 120.500 0.066 0.000 2.083 59 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 59 R C 2.507 178.833 176.300 0.042 0.000 1.137 59 R CA 1.904 58.026 56.100 0.037 0.000 0.951 59 R CB -0.576 29.726 30.300 0.004 0.000 0.851 59 R HN 0.697 nan 8.270 nan 0.000 0.434 60 H N 0.296 119.338 119.070 -0.045 0.000 2.321 60 H HA -0.089 4.466 4.556 -0.000 0.000 0.300 60 H C 1.928 177.227 175.328 -0.048 0.000 1.087 60 H CA 1.812 57.813 56.048 -0.079 0.000 1.319 60 H CB -0.279 29.425 29.762 -0.097 0.000 1.379 60 H HN 0.146 nan 8.280 nan 0.000 0.501 61 L N 0.228 121.397 121.223 -0.091 0.000 2.046 61 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 61 L C 2.529 179.357 176.870 -0.070 0.000 1.077 61 L CA 1.853 56.625 54.840 -0.112 0.000 0.747 61 L CB -0.418 41.651 42.059 0.016 0.000 0.896 61 L HN 0.363 nan 8.230 nan 0.000 0.432 62 K N 0.073 120.459 120.400 -0.024 0.000 2.032 62 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 62 K C 2.288 178.885 176.600 -0.005 0.000 1.048 62 K CA 1.597 57.886 56.287 0.002 0.000 0.927 62 K CB -0.078 32.433 32.500 0.018 0.000 0.712 62 K HN 0.136 nan 8.250 nan 0.000 0.441 63 K N 0.962 121.326 120.400 -0.061 0.000 1.991 63 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 63 K C 0.846 177.446 176.600 0.000 0.000 1.049 63 K CA 1.261 57.508 56.287 -0.067 0.000 0.932 63 K CB -0.388 32.012 32.500 -0.168 0.000 0.717 63 K HN 0.040 nan 8.250 nan 0.000 0.441 67 S N 1.322 117.185 115.700 0.271 0.000 2.423 67 S HA 0.335 4.805 4.470 -0.000 0.000 0.231 67 S C 0.032 174.618 174.600 -0.024 0.000 1.014 67 S CA 0.750 59.016 58.200 0.110 0.000 0.965 67 S CB -0.346 62.913 63.200 0.098 0.000 0.785 67 S HN 0.579 nan 8.310 nan 0.000 0.495 68 F N 1.775 121.794 119.950 0.115 0.000 2.379 68 F HA 0.530 5.057 4.527 -0.000 0.000 0.332 68 F C 0.273 176.094 175.800 0.034 0.000 1.096 68 F CA -1.582 56.457 58.000 0.066 0.000 1.105 68 F CB 0.523 39.541 39.000 0.030 0.000 1.189 68 F HN -0.233 nan 8.300 nan 0.000 0.515 69 K N 1.053 121.573 120.400 0.200 0.000 2.202 69 K HA 0.521 4.840 4.320 -0.000 0.000 0.264 69 K C -1.407 175.244 176.600 0.085 0.000 1.010 69 K CA -0.203 56.150 56.287 0.109 0.000 0.940 69 K CB 0.902 33.451 32.500 0.082 0.000 0.983 69 K HN 0.443 nan 8.250 nan 0.000 0.475 70 V N 6.010 125.929 119.914 0.008 0.000 2.350 70 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 70 V C 0.073 176.105 176.094 -0.103 0.000 1.014 70 V CA -0.864 61.372 62.300 -0.107 0.000 0.831 70 V CB 0.844 32.504 31.823 -0.272 0.000 1.000 70 V HN 0.695 nan 8.190 nan 0.000 0.433 71 L N 2.714 123.893 121.223 -0.074 0.000 2.468 71 L HA 0.311 4.651 4.340 -0.000 0.000 0.253 71 L C 0.782 177.652 176.870 0.000 0.000 1.237 71 L CA -0.133 54.692 54.840 -0.024 0.000 0.823 71 L CB 0.444 42.497 42.059 -0.010 0.000 1.124 71 L HN 0.600 nan 8.230 nan 0.000 0.504 72 E N 0.154 120.386 120.200 0.054 0.000 2.331 72 E HA 0.044 4.393 4.350 -0.000 0.000 0.272 72 E C -0.925 175.739 176.600 0.107 0.000 1.036 72 E CA -0.703 55.762 56.400 0.107 0.000 0.864 72 E CB 0.749 30.498 29.700 0.082 0.000 1.035 72 E HN 0.333 nan 8.360 nan 0.000 0.408 73 D N 4.229 124.716 120.400 0.145 0.000 2.472 73 D HA 0.043 4.683 4.640 -0.000 0.000 0.237 73 D C -2.089 174.259 176.300 0.081 0.000 1.141 73 D CA -0.654 53.410 54.000 0.106 0.000 0.875 73 D CB 0.286 41.140 40.800 0.091 0.000 1.192 73 D HN 0.222 nan 8.370 nan 0.000 0.450 74 P HA 0.312 nan 4.420 nan 0.000 0.278 74 P C -2.619 174.703 177.300 0.038 0.000 1.258 74 P CA -1.470 61.688 63.100 0.097 0.000 0.811 74 P CB -0.152 31.614 31.700 0.111 0.000 1.063 75 P HA 0.148 nan 4.420 nan 0.000 0.276 75 P C 0.907 178.176 177.300 -0.052 0.000 1.264 75 P CA -0.159 62.926 63.100 -0.025 0.000 0.769 75 P CB 0.276 31.953 31.700 -0.038 0.000 0.840 76 L N 2.554 123.807 121.223 0.051 0.000 2.137 76 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 76 L C 1.702 178.632 176.870 0.100 0.000 1.085 76 L CA 1.901 56.848 54.840 0.178 0.000 0.760 76 L CB -0.315 41.809 42.059 0.108 0.000 0.893 76 L HN 0.290 nan 8.230 nan 0.000 0.434 77 D N -0.031 120.368 120.400 -0.002 0.000 2.120 77 D HA -0.247 4.392 4.640 -0.000 0.000 0.191 77 D C 2.038 178.285 176.300 -0.088 0.000 0.994 77 D CA 1.914 55.895 54.000 -0.032 0.000 0.838 77 D CB -0.079 40.698 40.800 -0.040 0.000 0.976 77 D HN 0.412 nan 8.370 nan 0.000 0.447 78 E N 0.158 120.222 120.200 -0.226 0.000 2.058 78 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 78 E C 1.419 177.725 176.600 -0.491 0.000 0.997 78 E CA 0.292 56.433 56.400 -0.433 0.000 0.801 78 E CB -0.516 28.657 29.700 -0.879 0.000 0.746 78 E HN 0.178 nan 8.360 nan 0.000 0.450 82 V N 1.895 121.811 119.914 0.004 0.000 2.343 82 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 82 V C 2.511 178.619 176.094 0.023 0.000 1.051 82 V CA 2.280 64.597 62.300 0.028 0.000 1.036 82 V CB -0.553 31.302 31.823 0.052 0.000 0.654 82 V HN 0.503 nan 8.190 nan 0.000 0.451 83 A N 0.038 122.867 122.820 0.016 0.000 1.883 83 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 83 A C 2.400 180.007 177.584 0.039 0.000 1.186 83 A CA 2.377 54.436 52.037 0.036 0.000 0.624 83 A CB -0.732 18.321 19.000 0.089 0.000 0.822 83 A HN 0.339 nan 8.150 nan 0.000 0.444 84 V N -0.133 119.805 119.914 0.040 0.000 2.244 84 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 84 V C 2.360 178.468 176.094 0.023 0.000 1.042 84 V CA 2.188 64.505 62.300 0.029 0.000 1.006 84 V CB -1.003 30.835 31.823 0.026 0.000 0.641 84 V HN 0.631 nan 8.190 nan 0.000 0.446 85 E N -0.109 120.105 120.200 0.024 0.000 2.209 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 85 E C 2.081 178.695 176.600 0.022 0.000 0.993 85 E CA 1.006 57.419 56.400 0.022 0.000 0.819 85 E CB -0.070 29.645 29.700 0.025 0.000 0.745 85 E HN 0.533 nan 8.360 nan 0.000 0.477 86 R N -0.977 119.538 120.500 0.025 0.000 2.437 86 R HA 0.157 4.497 4.340 -0.000 0.000 0.257 86 R C 0.741 177.054 176.300 0.022 0.000 0.927 86 R CA 0.424 56.539 56.100 0.024 0.000 1.078 86 R CB 1.123 31.440 30.300 0.029 0.000 1.161 86 R HN 0.136 nan 8.270 nan 0.000 0.529 87 G N 1.994 110.807 108.800 0.021 0.000 2.221 87 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.265 87 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.265 87 G C -0.055 174.857 174.900 0.020 0.000 1.041 87 G CA 0.177 45.288 45.100 0.018 0.000 0.807 87 G HN 0.146 nan 8.290 nan 0.000 0.502 88 L N -0.012 121.227 121.223 0.026 0.000 2.331 88 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 88 L C 1.547 178.437 176.870 0.033 0.000 1.015 88 L CA -0.601 54.257 54.840 0.030 0.000 0.807 88 L CB 1.358 43.438 42.059 0.036 0.000 1.293 88 L HN 0.354 nan 8.230 nan 0.000 0.451 89 T N -2.931 111.644 114.554 0.034 0.000 2.729 89 T HA 0.075 4.424 4.350 -0.000 0.000 0.298 89 T C 0.736 175.476 174.700 0.067 0.000 1.013 89 T CA -0.038 62.078 62.100 0.026 0.000 0.957 89 T CB 0.429 69.287 68.868 -0.016 0.000 1.130 89 T HN 0.422 nan 8.240 nan 0.000 0.526 90 F N -0.032 119.873 119.950 -0.075 0.000 2.206 90 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 90 F C 1.998 177.896 175.800 0.163 0.000 1.090 90 F CA 0.840 58.841 58.000 0.002 0.000 1.323 90 F CB -0.504 38.472 39.000 -0.040 0.000 1.028 90 F HN 0.521 nan 8.300 nan 0.000 0.492 91 Y N 0.788 121.149 120.300 0.101 0.000 2.089 91 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 91 Y C 2.538 178.504 175.900 0.110 0.000 1.139 91 Y CA 1.188 59.336 58.100 0.080 0.000 1.123 91 Y CB -1.504 37.059 38.460 0.170 0.000 0.980 91 Y HN 0.046 nan 8.280 nan 0.000 0.493 92 D N -0.223 120.355 120.400 0.297 0.000 2.133 92 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 92 D C 2.287 178.688 176.300 0.169 0.000 0.997 92 D CA 1.534 55.677 54.000 0.239 0.000 0.840 92 D CB -0.518 40.356 40.800 0.124 0.000 0.947 92 D HN 0.290 nan 8.370 nan 0.000 0.452 93 A N 0.525 123.368 122.820 0.037 0.000 1.908 93 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 93 A C 2.458 179.994 177.584 -0.080 0.000 1.181 93 A CA 2.041 54.052 52.037 -0.043 0.000 0.627 93 A CB -0.661 18.252 19.000 -0.146 0.000 0.818 93 A HN 0.176 nan 8.150 nan 0.000 0.445 94 S N -1.145 114.424 115.700 -0.218 0.000 2.365 94 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 94 S C 1.814 176.321 174.600 -0.155 0.000 1.039 94 S CA 1.944 59.980 58.200 -0.274 0.000 1.033 94 S CB -0.644 62.309 63.200 -0.411 0.000 0.887 94 S HN 0.700 nan 8.310 nan 0.000 0.447 95 Y N 1.484 121.778 120.300 -0.010 0.000 2.145 95 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 95 Y C 2.707 178.613 175.900 0.009 0.000 1.145 95 Y CA 0.807 58.908 58.100 0.002 0.000 1.148 95 Y CB -0.750 37.709 38.460 -0.003 0.000 0.981 95 Y HN 0.271 nan 8.280 nan 0.000 0.507 96 A N -0.591 122.335 122.820 0.176 0.000 1.902 96 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 96 A C 2.028 179.658 177.584 0.077 0.000 1.181 96 A CA 1.781 53.881 52.037 0.105 0.000 0.623 96 A CB -1.285 17.768 19.000 0.089 0.000 0.818 96 A HN 0.583 nan 8.150 nan 0.000 0.443 97 Y N 0.588 120.872 120.300 -0.026 0.000 2.070 97 Y HA -0.181 4.369 4.550 -0.000 0.000 0.279 97 Y C 2.469 178.349 175.900 -0.033 0.000 1.134 97 Y CA 2.089 60.164 58.100 -0.041 0.000 1.113 97 Y CB -0.637 37.778 38.460 -0.076 0.000 0.981 97 Y HN 0.048 nan 8.280 nan 0.000 0.487 98 V N 0.827 120.721 119.914 -0.034 0.000 2.282 98 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 98 V C 2.671 178.689 176.094 -0.127 0.000 1.057 98 V CA 1.990 64.223 62.300 -0.111 0.000 1.032 98 V CB -1.788 30.017 31.823 -0.031 0.000 0.645 98 V HN 0.610 nan 8.190 nan 0.000 0.447 99 A N -0.326 122.466 122.820 -0.048 0.000 1.851 99 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 99 A C 2.187 179.720 177.584 -0.086 0.000 1.195 99 A CA 2.215 54.235 52.037 -0.028 0.000 0.622 99 A CB -0.575 18.443 19.000 0.031 0.000 0.831 99 A HN 0.646 nan 8.150 nan 0.000 0.444 100 E N -0.019 120.113 120.200 -0.113 0.000 2.017 100 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 100 E C 2.434 178.915 176.600 -0.198 0.000 0.997 100 E CA 1.602 57.923 56.400 -0.131 0.000 0.804 100 E CB -0.322 29.313 29.700 -0.109 0.000 0.757 100 E HN 0.776 nan 8.360 nan 0.000 0.448 101 S N 0.545 116.025 115.700 -0.368 0.000 2.419 101 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 101 S C 1.994 176.456 174.600 -0.229 0.000 1.019 101 S CA 1.432 59.392 58.200 -0.400 0.000 0.982 101 S CB -0.128 62.573 63.200 -0.831 0.000 0.789 101 S HN -0.021 nan 8.310 nan 0.000 0.490 102 S N 0.486 116.074 115.700 -0.186 0.000 2.575 102 S HA 0.451 4.921 4.470 -0.000 0.000 0.215 102 S C 1.054 175.602 174.600 -0.087 0.000 0.966 102 S CA 0.286 58.420 58.200 -0.109 0.000 0.911 102 S CB -0.106 63.046 63.200 -0.080 0.000 0.780 102 S HN 1.169 nan 8.310 nan 0.000 0.514 103 G N 1.815 110.558 108.800 -0.096 0.000 2.351 103 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.297 103 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.297 103 G C -0.415 174.433 174.900 -0.086 0.000 1.054 103 G CA 0.131 45.182 45.100 -0.081 0.000 1.123 103 G HN 0.431 nan 8.290 nan 0.000 0.512 104 L N -1.309 119.863 121.223 -0.084 0.000 2.341 104 L HA 0.691 5.031 4.340 -0.000 0.000 0.254 104 L C 0.281 177.103 176.870 -0.080 0.000 1.040 104 L CA -1.528 53.253 54.840 -0.098 0.000 0.837 104 L CB 2.180 44.202 42.059 -0.061 0.000 1.425 104 L HN -0.042 nan 8.230 nan 0.000 0.414 105 V N 2.434 122.281 119.914 -0.112 0.000 2.364 105 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 105 V C 0.085 176.241 176.094 0.103 0.000 1.036 105 V CA -0.360 61.931 62.300 -0.016 0.000 0.880 105 V CB 1.455 33.255 31.823 -0.039 0.000 0.991 105 V HN 0.428 nan 8.190 nan 0.000 0.460 106 L N 6.730 128.000 121.223 0.078 0.000 2.360 106 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 106 L C -0.514 176.401 176.870 0.076 0.000 1.121 106 L CA -0.092 54.799 54.840 0.084 0.000 0.845 106 L CB 1.397 43.494 42.059 0.063 0.000 1.143 106 L HN 0.420 nan 8.230 nan 0.000 0.452 107 V N 4.649 124.597 119.914 0.056 0.000 2.333 107 V HA 0.406 4.525 4.120 -0.000 0.000 0.274 107 V C 0.225 176.278 176.094 -0.068 0.000 1.028 107 V CA -0.283 62.013 62.300 -0.005 0.000 0.851 107 V CB 1.147 32.939 31.823 -0.052 0.000 1.000 107 V HN 0.862 nan 8.190 nan 0.000 0.456 108 T N 3.156 117.670 114.554 -0.066 0.000 2.883 108 T HA 0.409 4.758 4.350 -0.000 0.000 0.301 108 T C 0.086 174.746 174.700 -0.066 0.000 1.158 108 T CA -0.290 61.749 62.100 -0.101 0.000 1.007 108 T CB 2.319 71.118 68.868 -0.115 0.000 1.186 108 T HN 0.517 nan 8.240 nan 0.000 0.499 109 Q N 0.999 120.758 119.800 -0.069 0.000 2.384 109 Q HA 0.260 4.600 4.340 -0.000 0.000 0.207 109 Q C 0.151 176.131 176.000 -0.034 0.000 0.904 109 Q CA 0.157 55.937 55.803 -0.038 0.000 0.933 109 Q CB 0.373 29.095 28.738 -0.028 0.000 1.077 109 Q HN 0.643 nan 8.270 nan 0.000 0.522 110 D N -0.123 120.248 120.400 -0.048 0.000 2.358 110 D HA -0.009 4.631 4.640 -0.000 0.000 0.258 110 D C 0.479 176.767 176.300 -0.019 0.000 1.223 110 D CA -0.001 53.978 54.000 -0.034 0.000 0.886 110 D CB 0.821 41.595 40.800 -0.043 0.000 1.120 110 D HN -0.060 nan 8.370 nan 0.000 0.482 111 R N 2.863 123.356 120.500 -0.010 0.000 2.105 111 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 111 R C 1.679 177.978 176.300 -0.001 0.000 1.135 111 R CA 1.134 57.232 56.100 -0.004 0.000 0.967 111 R CB -0.276 30.023 30.300 -0.001 0.000 0.861 111 R HN 0.479 nan 8.270 nan 0.000 0.442 112 E N 0.186 120.386 120.200 0.000 0.000 2.031 112 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 112 E C 1.828 178.433 176.600 0.008 0.000 0.994 112 E CA 1.098 57.501 56.400 0.006 0.000 0.800 112 E CB -0.277 29.428 29.700 0.008 0.000 0.752 112 E HN 0.242 nan 8.360 nan 0.000 0.447 113 L N -0.064 121.161 121.223 0.004 0.000 2.083 113 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 113 L C 2.453 179.327 176.870 0.008 0.000 1.083 113 L CA 0.716 55.562 54.840 0.009 0.000 0.752 113 L CB -0.194 41.862 42.059 -0.005 0.000 0.899 113 L HN 0.264 nan 8.230 nan 0.000 0.433 114 L N -0.853 120.369 121.223 -0.000 0.000 2.046 114 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 114 L C 2.673 179.548 176.870 0.008 0.000 1.077 114 L CA 1.389 56.230 54.840 0.002 0.000 0.747 114 L CB -0.306 41.752 42.059 -0.001 0.000 0.896 114 L HN 0.269 nan 8.230 nan 0.000 0.432 115 A N -0.453 122.372 122.820 0.008 0.000 1.930 115 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 115 A C 1.972 179.563 177.584 0.012 0.000 1.175 115 A CA 1.344 53.387 52.037 0.009 0.000 0.627 115 A CB -0.199 18.805 19.000 0.008 0.000 0.815 115 A HN 0.370 nan 8.150 nan 0.000 0.443 116 K N -0.004 120.405 120.400 0.015 0.000 2.446 116 K HA 0.148 4.467 4.320 -0.000 0.000 0.203 116 K C -0.788 175.826 176.600 0.023 0.000 1.027 116 K CA 0.147 56.445 56.287 0.019 0.000 1.166 116 K CB 0.429 32.942 32.500 0.022 0.000 0.869 116 K HN 0.271 nan 8.250 nan 0.000 0.504 117 T N 0.936 115.502 114.554 0.020 0.000 2.841 117 T HA 0.222 4.572 4.350 -0.000 0.000 0.285 117 T C -0.581 174.127 174.700 0.013 0.000 0.991 117 T CA -0.800 61.313 62.100 0.021 0.000 0.966 117 T CB 1.639 70.524 68.868 0.029 0.000 0.962 117 T HN -0.084 nan 8.240 nan 0.000 0.438 118 K N 2.044 122.448 120.400 0.006 0.000 2.361 118 K HA 0.358 4.677 4.320 -0.000 0.000 0.283 118 K C 1.290 177.888 176.600 -0.003 0.000 1.078 118 K CA 1.044 57.331 56.287 -0.001 0.000 1.041 118 K CB -0.277 32.218 32.500 -0.009 0.000 0.932 118 K HN 0.968 nan 8.250 nan 0.000 0.462 119 G N 1.858 110.659 108.800 0.002 0.000 2.175 119 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 119 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 119 G C 0.256 175.167 174.900 0.020 0.000 0.982 119 G CA -0.151 44.952 45.100 0.004 0.000 0.641 119 G HN 0.811 nan 8.290 nan 0.000 0.527 120 A N 0.118 122.951 122.820 0.022 0.000 2.466 120 A HA 0.690 5.010 4.320 -0.000 0.000 0.238 120 A C 0.658 178.261 177.584 0.032 0.000 1.074 120 A CA 0.810 52.865 52.037 0.030 0.000 0.774 120 A CB 0.094 19.106 19.000 0.020 0.000 1.015 120 A HN 1.828 nan 8.150 nan 0.000 0.498 121 I N -1.583 119.009 120.570 0.038 0.000 3.095 121 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 121 I C -0.950 175.171 176.117 0.007 0.000 1.196 121 I CA -1.148 60.170 61.300 0.029 0.000 0.985 121 I CB 2.348 40.379 38.000 0.052 0.000 1.250 121 I HN 0.683 nan 8.210 nan 0.000 0.446 122 D N 2.744 123.142 120.400 -0.004 0.000 2.529 122 D HA 0.241 4.881 4.640 -0.000 0.000 0.273 122 D C 0.964 177.246 176.300 -0.029 0.000 1.197 122 D CA -0.647 53.344 54.000 -0.016 0.000 1.070 122 D CB 1.494 42.290 40.800 -0.006 0.000 1.134 122 D HN 0.340 nan 8.370 nan 0.000 0.590 123 V N 0.454 120.353 119.914 -0.026 0.000 2.407 123 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 123 V C 2.410 178.499 176.094 -0.009 0.000 1.055 123 V CA 2.580 64.863 62.300 -0.028 0.000 1.049 123 V CB -1.171 30.656 31.823 0.006 0.000 0.662 123 V HN 0.731 nan 8.190 nan 0.000 0.455 124 E N -0.026 120.180 120.200 0.010 0.000 2.047 124 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 124 E C 2.045 178.636 176.600 -0.016 0.000 0.987 124 E CA 1.854 58.259 56.400 0.008 0.000 0.799 124 E CB -0.857 28.852 29.700 0.015 0.000 0.752 124 E HN 0.476 nan 8.360 nan 0.000 0.449 125 T N 1.556 116.100 114.554 -0.016 0.000 2.665 125 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 125 T C 1.768 176.442 174.700 -0.044 0.000 1.035 125 T CA 1.478 63.568 62.100 -0.017 0.000 1.151 125 T CB -0.370 68.497 68.868 -0.001 0.000 0.862 125 T HN 0.146 nan 8.240 nan 0.000 0.438 126 L N 0.908 122.077 121.223 -0.091 0.000 2.046 126 L HA 0.026 4.365 4.340 -0.000 0.000 0.208 126 L C 2.139 178.903 176.870 -0.177 0.000 1.077 126 L CA 1.600 56.315 54.840 -0.208 0.000 0.747 126 L CB -0.679 41.188 42.059 -0.319 0.000 0.896 126 L HN 0.259 nan 8.230 nan 0.000 0.432 127 L N -0.884 120.281 121.223 -0.098 0.000 2.191 127 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 127 L C 2.484 179.323 176.870 -0.052 0.000 1.103 127 L CA 1.206 56.015 54.840 -0.052 0.000 0.769 127 L CB -0.715 41.336 42.059 -0.014 0.000 0.908 127 L HN 0.437 nan 8.230 nan 0.000 0.438 128 V N -3.198 116.688 119.914 -0.047 0.000 2.488 128 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 128 V C 2.463 178.535 176.094 -0.038 0.000 1.046 128 V CA 0.829 63.109 62.300 -0.033 0.000 1.053 128 V CB -0.611 31.200 31.823 -0.020 0.000 0.679 128 V HN 0.314 nan 8.190 nan 0.000 0.458 129 R N 0.319 120.792 120.500 -0.046 0.000 2.081 129 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 129 R C 2.408 178.658 176.300 -0.083 0.000 1.131 129 R CA 1.958 58.041 56.100 -0.028 0.000 0.960 129 R CB -0.554 29.763 30.300 0.028 0.000 0.856 129 R HN 0.478 nan 8.270 nan 0.000 0.436 130 L N 0.095 121.212 121.223 -0.177 0.000 2.056 130 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 130 L C 2.576 179.320 176.870 -0.210 0.000 1.078 130 L CA 1.048 55.657 54.840 -0.385 0.000 0.749 130 L CB -0.620 41.144 42.059 -0.491 0.000 0.901 130 L HN 0.224 nan 8.230 nan 0.000 0.433 131 A N -0.113 122.667 122.820 -0.066 0.000 2.186 131 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 131 A C 2.272 179.865 177.584 0.015 0.000 1.159 131 A CA 1.615 53.659 52.037 0.012 0.000 0.680 131 A CB -0.422 18.581 19.000 0.004 0.000 0.787 131 A HN 0.436 nan 8.150 nan 0.000 0.467 132 A N -1.504 121.311 122.820 -0.008 0.000 2.197 132 A HA 0.257 4.577 4.320 -0.000 0.000 0.210 132 A C 1.238 178.833 177.584 0.018 0.000 1.180 132 A CA -0.043 51.998 52.037 0.007 0.000 0.846 132 A CB 0.050 19.051 19.000 0.001 0.000 0.884 132 A HN 0.603 nan 8.150 nan 0.000 0.487 133 Q N 0.000 119.802 119.800 0.004 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 133 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481