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 2fsr_1_A DATA FIRST_RESID -9 DATA SEQUENCE GRENLYFXXX XXXSIPTLRT ERLTLRPLAX ADFPAYRDFX ASPRSTGVGG DATA SEQUENCE PYDLPSTWGV FCHDLANWHF FGHGALXIDL GETGECIGQI GINHGPLFPE DATA SEQUENCE KELGWLLYEG HEGRGYAAEA AVALRDWAFE TLNLPTLVSY VSPQNRKSAA DATA SEQUENCE VAERIGGTLD PLAPRSDPED LVYRYHQ 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 -9 G C 0.000 174.909 174.900 0.015 0.000 0.946 -9 G CA 0.000 45.107 45.100 0.012 0.000 0.502 -8 R N 1.141 121.649 120.500 0.015 0.000 2.549 -8 R HA 0.784 5.112 4.340 -0.019 0.000 0.267 -8 R C -0.422 175.892 176.300 0.023 0.000 1.045 -8 R CA -0.216 55.894 56.100 0.018 0.000 1.115 -8 R CB 0.678 30.985 30.300 0.012 0.000 1.121 -8 R HN 0.376 nan 8.270 nan 0.000 0.543 -7 E N 0.292 120.510 120.200 0.030 0.000 2.383 -7 E HA 0.194 4.533 4.350 -0.019 0.000 0.275 -7 E C -1.072 175.552 176.600 0.041 0.000 0.918 -7 E CA -0.897 55.527 56.400 0.040 0.000 0.764 -7 E CB 2.195 31.922 29.700 0.045 0.000 1.252 -7 E HN 0.315 nan 8.360 nan 0.000 0.449 -6 N N 2.452 121.180 118.700 0.047 0.000 2.462 -6 N HA 0.196 4.924 4.740 -0.019 0.000 0.242 -6 N C -0.394 175.139 175.510 0.039 0.000 1.010 -6 N CA 0.021 53.071 53.050 -0.001 0.000 0.939 -6 N CB 0.401 38.879 38.487 -0.015 0.000 1.127 -6 N HN 0.514 nan 8.380 nan 0.000 0.509 -5 L N 1.922 123.148 121.223 0.004 0.000 2.701 -5 L HA 0.318 4.647 4.340 -0.019 0.000 0.238 -5 L C -0.451 176.315 176.870 -0.173 0.000 1.106 -5 L CA -0.118 54.729 54.840 0.011 0.000 0.898 -5 L CB 0.050 42.078 42.059 -0.050 0.000 1.188 -5 L HN 0.422 nan 8.230 nan 0.000 0.508 -4 Y N -0.319 119.815 120.300 -0.276 0.000 2.341 -4 Y HA 0.584 5.120 4.550 -0.023 0.000 0.337 -4 Y C -0.256 175.274 175.900 -0.616 0.000 1.014 -4 Y CA -0.618 57.341 58.100 -0.234 0.000 1.111 -4 Y CB 1.334 39.700 38.460 -0.157 0.000 1.194 -4 Y HN -0.211 nan 8.280 nan 0.000 0.462 5 I N 2.254 122.610 120.570 -0.356 0.000 2.342 5 I HA 0.407 4.566 4.170 -0.019 0.000 0.291 5 I C -2.291 173.441 176.117 -0.642 0.000 1.010 5 I CA -2.044 58.802 61.300 -0.757 0.000 1.308 5 I CB 0.844 38.280 38.000 -0.939 0.000 1.400 5 I HN 0.451 nan 8.210 nan 0.000 0.488 6 P HA 0.148 nan 4.420 nan 0.000 0.272 6 P C -0.737 176.293 177.300 -0.451 0.000 1.230 6 P CA -0.235 62.569 63.100 -0.492 0.000 0.788 6 P CB 0.507 31.865 31.700 -0.571 0.000 0.949 7 T N 2.346 116.726 114.554 -0.290 0.000 2.864 7 T HA 0.429 4.768 4.350 -0.019 0.000 0.310 7 T C -0.113 174.476 174.700 -0.186 0.000 1.040 7 T CA -0.444 61.517 62.100 -0.232 0.000 0.977 7 T CB -0.058 68.707 68.868 -0.170 0.000 0.976 7 T HN 0.147 nan 8.240 nan 0.000 0.459 8 L N 3.679 124.781 121.223 -0.201 0.000 2.334 8 L HA 0.612 4.941 4.340 -0.019 0.000 0.277 8 L C 0.561 177.369 176.870 -0.103 0.000 1.075 8 L CA -0.826 53.925 54.840 -0.147 0.000 0.804 8 L CB 1.018 42.970 42.059 -0.178 0.000 1.174 8 L HN 0.356 nan 8.230 nan 0.000 0.438 9 R N 1.106 121.566 120.500 -0.066 0.000 2.451 9 R HA 0.384 4.713 4.340 -0.019 0.000 0.307 9 R C -0.197 176.080 176.300 -0.038 0.000 0.965 9 R CA -0.471 55.596 56.100 -0.056 0.000 0.865 9 R CB 2.044 32.315 30.300 -0.047 0.000 1.174 9 R HN 0.757 nan 8.270 nan 0.000 0.455 10 T N -1.735 112.793 114.554 -0.043 0.000 2.888 10 T HA 0.158 4.496 4.350 -0.019 0.000 0.283 10 T C 1.194 175.881 174.700 -0.022 0.000 1.013 10 T CA -0.607 61.475 62.100 -0.029 0.000 0.938 10 T CB 1.034 69.880 68.868 -0.035 0.000 1.298 10 T HN 0.486 nan 8.240 nan 0.000 0.580 11 E N -0.103 120.091 120.200 -0.010 0.000 2.118 11 E HA -0.068 4.271 4.350 -0.019 0.000 0.195 11 E C 2.089 178.690 176.600 0.001 0.000 0.992 11 E CA 1.441 57.841 56.400 -0.001 0.000 0.804 11 E CB 0.045 29.750 29.700 0.009 0.000 0.741 11 E HN 0.613 nan 8.360 nan 0.000 0.458 12 R N -1.448 119.052 120.500 -0.000 0.000 2.487 12 R HA 0.340 4.669 4.340 -0.019 0.000 0.272 12 R C -0.289 175.964 176.300 -0.078 0.000 0.928 12 R CA -0.113 55.984 56.100 -0.006 0.000 1.077 12 R CB 0.916 31.262 30.300 0.075 0.000 1.265 12 R HN 0.038 nan 8.270 nan 0.000 0.537 13 L N -0.074 121.096 121.223 -0.089 0.000 2.333 13 L HA 0.535 4.863 4.340 -0.019 0.000 0.263 13 L C -0.480 176.324 176.870 -0.110 0.000 1.014 13 L CA -0.913 53.844 54.840 -0.138 0.000 0.820 13 L CB 2.443 44.406 42.059 -0.161 0.000 1.352 13 L HN -0.217 nan 8.230 nan 0.000 0.421 14 T N 2.655 117.135 114.554 -0.122 0.000 2.792 14 T HA 0.589 4.927 4.350 -0.019 0.000 0.280 14 T C -0.460 174.168 174.700 -0.121 0.000 0.990 14 T CA -0.397 61.637 62.100 -0.109 0.000 0.960 14 T CB 0.994 69.805 68.868 -0.096 0.000 0.939 14 T HN 0.267 nan 8.240 nan 0.000 0.439 15 L N 5.110 126.258 121.223 -0.126 0.000 2.295 15 L HA 0.684 5.012 4.340 -0.019 0.000 0.281 15 L C 0.158 176.932 176.870 -0.160 0.000 1.018 15 L CA -0.969 53.790 54.840 -0.134 0.000 0.841 15 L CB 0.616 42.595 42.059 -0.133 0.000 1.218 15 L HN 0.606 nan 8.230 nan 0.000 0.424 16 R N 2.827 123.238 120.500 -0.148 0.000 2.888 16 R HA 0.810 5.139 4.340 -0.019 0.000 0.264 16 R C -3.010 173.178 176.300 -0.187 0.000 1.045 16 R CA -2.234 53.759 56.100 -0.177 0.000 0.962 16 R CB -0.143 30.074 30.300 -0.138 0.000 1.210 16 R HN 0.073 nan 8.270 nan 0.000 0.479 17 P HA 0.047 nan 4.420 nan 0.000 0.269 17 P C -0.647 176.557 177.300 -0.159 0.000 1.209 17 P CA -0.363 62.584 63.100 -0.254 0.000 0.776 17 P CB 0.334 31.857 31.700 -0.296 0.000 0.876 18 L N 1.705 122.824 121.223 -0.173 0.000 2.506 18 L HA 0.326 4.654 4.340 -0.019 0.000 0.281 18 L C 0.865 177.689 176.870 -0.076 0.000 1.228 18 L CA 1.257 56.000 54.840 -0.161 0.000 0.850 18 L CB -0.576 41.230 42.059 -0.422 0.000 1.110 18 L HN 0.500 nan 8.230 nan 0.000 0.496 22 D N -0.419 120.133 120.400 0.254 0.000 2.323 22 D HA 0.060 4.689 4.640 -0.019 0.000 0.209 22 D C 1.322 177.759 176.300 0.229 0.000 0.973 22 D CA 0.579 54.753 54.000 0.289 0.000 0.874 22 D CB -0.152 40.893 40.800 0.410 0.000 0.930 22 D HN 0.414 nan 8.370 nan 0.000 0.521 23 F N 1.943 121.857 119.950 -0.061 0.000 2.134 23 F HA -0.043 4.473 4.527 -0.018 0.000 0.299 23 F C -0.909 174.843 175.800 -0.081 0.000 1.097 23 F CA 0.652 58.439 58.000 -0.356 0.000 1.264 23 F CB -1.048 37.696 39.000 -0.427 0.000 1.001 23 F HN -0.029 nan 8.300 nan 0.000 0.479 24 P HA -0.188 nan 4.420 nan 0.000 0.215 24 P C 1.545 178.725 177.300 -0.201 0.000 1.157 24 P CA 2.488 65.496 63.100 -0.153 0.000 0.868 24 P CB -0.312 31.368 31.700 -0.034 0.000 0.788 25 A N -1.760 120.973 122.820 -0.146 0.000 1.930 25 A HA -0.209 4.099 4.320 -0.019 0.000 0.217 25 A C 2.270 179.647 177.584 -0.346 0.000 1.175 25 A CA 1.254 53.122 52.037 -0.281 0.000 0.627 25 A CB -1.847 16.972 19.000 -0.301 0.000 0.815 25 A HN 0.158 nan 8.150 nan 0.000 0.443 26 Y N 0.576 120.732 120.300 -0.240 0.000 2.181 26 Y HA -0.229 4.313 4.550 -0.013 0.000 0.288 26 Y C 2.490 178.307 175.900 -0.138 0.000 1.146 26 Y CA 2.363 60.441 58.100 -0.036 0.000 1.164 26 Y CB -0.181 38.304 38.460 0.042 0.000 0.982 26 Y HN 0.300 nan 8.280 nan 0.000 0.515 27 R N 0.974 121.229 120.500 -0.409 0.000 2.075 27 R HA -0.126 4.202 4.340 -0.019 0.000 0.232 27 R C 1.698 177.864 176.300 -0.222 0.000 1.126 27 R CA 2.112 57.954 56.100 -0.430 0.000 0.963 27 R CB -0.956 28.947 30.300 -0.661 0.000 0.858 27 R HN 0.327 nan 8.270 nan 0.000 0.435 28 D N 0.024 120.304 120.400 -0.199 0.000 2.116 28 D HA -0.188 4.441 4.640 -0.019 0.000 0.193 28 D C 0.795 177.044 176.300 -0.085 0.000 0.998 28 D CA 1.100 55.021 54.000 -0.132 0.000 0.836 28 D CB -0.455 40.261 40.800 -0.140 0.000 0.951 28 D HN 0.183 nan 8.370 nan 0.000 0.449 32 S N -0.170 115.417 115.700 -0.190 0.000 2.687 32 S HA 0.635 5.094 4.470 -0.019 0.000 0.283 32 S C -1.887 172.586 174.600 -0.212 0.000 1.170 32 S CA -0.899 57.193 58.200 -0.180 0.000 1.008 32 S CB 1.575 64.671 63.200 -0.172 0.000 1.026 32 S HN -0.063 nan 8.310 nan 0.000 0.541 33 P HA -0.023 nan 4.420 nan 0.000 0.221 33 P C 1.153 178.362 177.300 -0.152 0.000 1.145 33 P CA 0.904 63.926 63.100 -0.131 0.000 0.795 33 P CB 0.007 31.660 31.700 -0.078 0.000 0.775 34 R N -0.233 120.155 120.500 -0.185 0.000 2.293 34 R HA -0.034 4.294 4.340 -0.019 0.000 0.219 34 R C 1.830 177.924 176.300 -0.343 0.000 1.091 34 R CA 1.540 57.544 56.100 -0.160 0.000 1.004 34 R CB -0.584 29.684 30.300 -0.054 0.000 0.865 34 R HN 0.334 nan 8.270 nan 0.000 0.469 35 S N -0.749 114.612 115.700 -0.566 0.000 2.556 35 S HA -0.035 4.423 4.470 -0.019 0.000 0.216 35 S C 1.729 176.227 174.600 -0.170 0.000 0.970 35 S CA 0.487 58.361 58.200 -0.543 0.000 0.912 35 S CB 0.167 62.994 63.200 -0.621 0.000 0.790 35 S HN 0.283 nan 8.310 nan 0.000 0.504 36 T N -0.927 113.542 114.554 -0.142 0.000 2.849 36 T HA 0.017 4.356 4.350 -0.019 0.000 0.270 36 T C 1.809 176.494 174.700 -0.025 0.000 1.066 36 T CA 1.272 63.315 62.100 -0.095 0.000 1.130 36 T CB -0.964 67.856 68.868 -0.079 0.000 0.864 36 T HN 0.480 nan 8.240 nan 0.000 0.481 37 G N 1.222 110.038 108.800 0.026 0.000 2.813 37 G HA2 0.192 4.140 3.960 -0.019 0.000 0.209 37 G HA3 0.192 4.140 3.960 -0.019 0.000 0.209 37 G C 1.135 176.088 174.900 0.087 0.000 1.150 37 G CA 0.533 45.673 45.100 0.067 0.000 0.785 37 G HN 0.755 nan 8.290 nan 0.000 0.535 38 V N -3.502 116.488 119.914 0.127 0.000 3.006 38 V HA 0.663 4.772 4.120 -0.019 0.000 0.357 38 V C 1.215 177.442 176.094 0.222 0.000 1.377 38 V CA 0.014 62.420 62.300 0.177 0.000 1.198 38 V CB -0.357 31.627 31.823 0.268 0.000 1.216 38 V HN 0.751 nan 8.190 nan 0.000 0.520 39 G N -0.575 108.279 108.800 0.090 0.000 2.157 39 G HA2 -0.135 3.814 3.960 -0.019 0.000 0.248 39 G HA3 -0.135 3.814 3.960 -0.019 0.000 0.248 39 G C 0.609 175.307 174.900 -0.337 0.000 0.979 39 G CA 0.132 45.235 45.100 0.004 0.000 0.650 39 G HN 1.381 nan 8.290 nan 0.000 0.529 40 G N 0.092 108.667 108.800 -0.375 0.000 2.535 40 G HA2 0.717 4.665 3.960 -0.019 0.000 0.282 40 G HA3 0.717 4.665 3.960 -0.019 0.000 0.282 40 G C -1.707 172.938 174.900 -0.425 0.000 1.350 40 G CA -0.449 44.223 45.100 -0.713 0.000 1.039 40 G HN 0.287 nan 8.290 nan 0.000 0.509 41 P HA 0.245 nan 4.420 nan 0.000 0.274 41 P C -1.479 175.552 177.300 -0.449 0.000 1.246 41 P CA -0.108 62.793 63.100 -0.332 0.000 0.795 41 P CB 0.711 32.301 31.700 -0.184 0.000 1.006 42 Y N -0.690 119.585 120.300 -0.042 0.000 2.509 42 Y HA 0.287 4.827 4.550 -0.016 0.000 0.341 42 Y C 0.964 176.876 175.900 0.021 0.000 1.038 42 Y CA -0.395 57.709 58.100 0.008 0.000 1.089 42 Y CB 0.841 39.326 38.460 0.042 0.000 1.241 42 Y HN 0.351 nan 8.280 nan 0.000 0.468 43 D N 0.233 120.764 120.400 0.220 0.000 2.414 43 D HA 0.037 4.666 4.640 -0.019 0.000 0.251 43 D C 0.915 177.334 176.300 0.198 0.000 1.252 43 D CA -0.434 53.659 54.000 0.156 0.000 0.999 43 D CB 0.572 41.442 40.800 0.117 0.000 1.093 43 D HN 0.431 nan 8.370 nan 0.000 0.515 44 L N -0.013 121.310 121.223 0.167 0.000 2.027 44 L HA 0.059 4.387 4.340 -0.019 0.000 0.206 44 L C -1.078 175.963 176.870 0.284 0.000 1.074 44 L CA 1.601 56.571 54.840 0.217 0.000 0.745 44 L CB -1.644 40.509 42.059 0.156 0.000 0.898 44 L HN 0.351 nan 8.230 nan 0.000 0.433 45 P HA -0.171 nan 4.420 nan 0.000 0.215 45 P C 2.037 179.508 177.300 0.285 0.000 1.153 45 P CA 1.864 65.116 63.100 0.253 0.000 0.853 45 P CB -0.092 31.712 31.700 0.174 0.000 0.788 46 S N -1.509 114.335 115.700 0.239 0.000 2.356 46 S HA -0.153 4.306 4.470 -0.019 0.000 0.223 46 S C 1.931 176.647 174.600 0.194 0.000 1.032 46 S CA 2.146 60.465 58.200 0.199 0.000 1.005 46 S CB -1.384 61.962 63.200 0.244 0.000 0.867 46 S HN 0.128 nan 8.310 nan 0.000 0.449 47 T N 1.235 115.958 114.554 0.282 0.000 2.720 47 T HA -0.136 4.202 4.350 -0.019 0.000 0.268 47 T C 1.364 176.456 174.700 0.653 0.000 1.037 47 T CA 1.352 63.685 62.100 0.389 0.000 1.144 47 T CB -0.518 68.583 68.868 0.388 0.000 0.864 47 T HN 0.676 nan 8.240 nan 0.000 0.444 48 W N 1.721 123.269 121.300 0.413 0.000 2.358 48 W HA -0.126 4.523 4.660 -0.018 0.000 0.303 48 W C 2.352 179.010 176.519 0.231 0.000 1.208 48 W CA 1.043 58.540 57.345 0.253 0.000 1.274 48 W CB -0.604 28.894 29.460 0.063 0.000 1.138 48 W HN 0.357 nan 8.180 nan 0.000 0.515 49 G N 0.795 109.694 108.800 0.164 0.000 2.440 49 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.218 49 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.218 49 G C 1.407 176.339 174.900 0.053 0.000 1.154 49 G CA 1.701 46.819 45.100 0.030 0.000 0.767 49 G HN 0.203 nan 8.290 nan 0.000 0.552 50 V N 0.226 120.218 119.914 0.130 0.000 2.343 50 V HA -0.123 3.985 4.120 -0.019 0.000 0.247 50 V C 2.329 178.563 176.094 0.232 0.000 1.051 50 V CA 1.721 64.121 62.300 0.167 0.000 1.036 50 V CB -0.648 31.265 31.823 0.149 0.000 0.654 50 V HN 0.342 nan 8.190 nan 0.000 0.451 51 F N 0.482 120.460 119.950 0.047 0.000 2.134 51 F HA -0.227 4.293 4.527 -0.012 0.000 0.299 51 F C 2.423 178.049 175.800 -0.291 0.000 1.097 51 F CA 1.831 59.717 58.000 -0.190 0.000 1.264 51 F CB -0.509 38.431 39.000 -0.100 0.000 1.001 51 F HN 0.139 nan 8.300 nan 0.000 0.479 52 C N -0.706 118.395 119.300 -0.332 0.000 2.440 52 C HA -0.172 4.276 4.460 -0.019 0.000 0.278 52 C C 2.668 177.552 174.990 -0.177 0.000 1.295 52 C CA 1.415 60.180 59.018 -0.423 0.000 1.738 52 C CB -1.722 25.686 27.740 -0.554 0.000 1.987 52 C HN 0.705 nan 8.230 nan 0.000 0.492 53 H N 1.288 120.286 119.070 -0.119 0.000 2.352 53 H HA -0.144 4.404 4.556 -0.014 0.000 0.299 53 H C 1.678 176.982 175.328 -0.040 0.000 1.097 53 H CA 2.218 58.270 56.048 0.006 0.000 1.311 53 H CB -0.316 29.502 29.762 0.094 0.000 1.377 53 H HN 0.345 nan 8.280 nan 0.000 0.504 54 D N 0.711 121.098 120.400 -0.021 0.000 2.123 54 D HA -0.161 4.468 4.640 -0.019 0.000 0.196 54 D C 2.290 178.476 176.300 -0.190 0.000 0.992 54 D CA 1.019 54.944 54.000 -0.125 0.000 0.833 54 D CB -0.229 40.489 40.800 -0.138 0.000 0.954 54 D HN 0.372 nan 8.370 nan 0.000 0.455 55 L N 0.692 121.759 121.223 -0.259 0.000 2.068 55 L HA 0.050 4.379 4.340 -0.019 0.000 0.204 55 L C 2.073 178.877 176.870 -0.110 0.000 1.076 55 L CA 1.468 56.208 54.840 -0.168 0.000 0.753 55 L CB -0.962 40.902 42.059 -0.324 0.000 0.910 55 L HN -0.072 nan 8.230 nan 0.000 0.439 56 A N 0.034 122.716 122.820 -0.231 0.000 2.019 56 A HA -0.221 4.087 4.320 -0.019 0.000 0.219 56 A C 1.942 179.293 177.584 -0.388 0.000 1.164 56 A CA 1.518 53.331 52.037 -0.373 0.000 0.644 56 A CB -0.831 17.967 19.000 -0.337 0.000 0.805 56 A HN 0.654 nan 8.150 nan 0.000 0.449 57 N N -1.172 117.385 118.700 -0.238 0.000 2.205 57 N HA -0.240 4.488 4.740 -0.019 0.000 0.186 57 N C 1.526 176.876 175.510 -0.267 0.000 1.015 57 N CA 1.644 54.597 53.050 -0.162 0.000 0.862 57 N CB -0.223 38.108 38.487 -0.260 0.000 0.986 57 N HN 0.778 nan 8.380 nan 0.000 0.429 58 W N 0.596 121.789 121.300 -0.178 0.000 2.335 58 W HA -0.180 4.477 4.660 -0.006 0.000 0.311 58 W C 2.498 178.918 176.519 -0.165 0.000 1.213 58 W CA 1.217 58.477 57.345 -0.141 0.000 1.274 58 W CB -0.799 28.579 29.460 -0.136 0.000 1.148 58 W HN 0.286 nan 8.180 nan 0.000 0.498 59 H N -1.559 117.422 119.070 -0.148 0.000 2.353 59 H HA -0.182 4.342 4.556 -0.054 0.000 0.300 59 H C 1.835 176.995 175.328 -0.281 0.000 1.090 59 H CA 2.297 58.178 56.048 -0.279 0.000 1.327 59 H CB -0.409 29.041 29.762 -0.521 0.000 1.383 59 H HN -0.004 nan 8.280 nan 0.000 0.508 60 F N -1.512 118.252 119.950 -0.310 0.000 2.270 60 F HA 0.073 4.601 4.527 0.003 0.000 0.295 60 F C 1.148 176.421 175.800 -0.879 0.000 1.087 60 F CA 0.652 58.222 58.000 -0.717 0.000 1.365 60 F CB -0.149 38.167 39.000 -1.140 0.000 1.056 60 F HN 0.176 nan 8.300 nan 0.000 0.506 61 F N -1.720 118.178 119.950 -0.087 0.000 2.831 61 F HA 0.438 4.957 4.527 -0.013 0.000 0.334 61 F C 1.799 177.433 175.800 -0.276 0.000 1.071 61 F CA 0.128 57.972 58.000 -0.260 0.000 1.172 61 F CB -0.118 38.508 39.000 -0.623 0.000 1.054 61 F HN -0.041 nan 8.300 nan 0.000 0.572 62 G N 0.981 109.751 108.800 -0.050 0.000 2.143 62 G HA2 -0.250 3.698 3.960 -0.019 0.000 0.249 62 G HA3 -0.250 3.698 3.960 -0.019 0.000 0.249 62 G C -0.159 174.834 174.900 0.155 0.000 0.981 62 G CA 0.537 45.725 45.100 0.146 0.000 0.665 62 G HN 0.729 nan 8.290 nan 0.000 0.528 63 H N -2.555 116.351 119.070 -0.273 0.000 3.008 63 H HA 0.866 5.413 4.556 -0.015 0.000 0.354 63 H C 0.357 174.751 175.328 -1.558 0.000 1.252 63 H CA -0.380 55.058 56.048 -1.017 0.000 1.117 63 H CB 1.423 30.972 29.762 -0.355 0.000 1.857 63 H HN 1.337 nan 8.280 nan 0.000 0.547 64 G N -0.729 107.075 108.800 -1.660 0.000 2.356 64 G HA2 0.564 4.513 3.960 -0.019 0.000 0.281 64 G HA3 0.564 4.513 3.960 -0.019 0.000 0.281 64 G C -1.482 173.181 174.900 -0.394 0.000 1.246 64 G CA -0.418 44.012 45.100 -1.116 0.000 0.889 64 G HN 1.025 nan 8.290 nan 0.000 0.486 65 A N -0.776 122.037 122.820 -0.011 0.000 2.293 65 A HA 0.902 5.210 4.320 -0.019 0.000 0.302 65 A C -0.214 177.526 177.584 0.259 0.000 1.119 65 A CA -0.224 51.876 52.037 0.106 0.000 0.823 65 A CB 0.635 19.644 19.000 0.015 0.000 1.097 65 A HN 0.897 nan 8.150 nan 0.000 0.491 69 D N 5.877 126.177 120.400 -0.167 0.000 2.252 69 D HA 0.572 5.200 4.640 -0.019 0.000 0.245 69 D C -0.317 175.858 176.300 -0.208 0.000 1.009 69 D CA -0.339 53.564 54.000 -0.162 0.000 0.870 69 D CB 2.632 43.369 40.800 -0.105 0.000 1.251 69 D HN 0.320 nan 8.370 nan 0.000 0.460 70 L N 2.155 123.247 121.223 -0.219 0.000 2.361 70 L HA 0.317 4.645 4.340 -0.019 0.000 0.278 70 L C 1.668 178.460 176.870 -0.130 0.000 1.113 70 L CA 0.160 54.865 54.840 -0.225 0.000 0.849 70 L CB 0.075 42.013 42.059 -0.202 0.000 1.155 70 L HN 0.669 nan 8.230 nan 0.000 0.452 71 G N 3.627 112.357 108.800 -0.116 0.000 2.634 71 G HA2 -0.318 3.631 3.960 -0.019 0.000 0.309 71 G HA3 -0.318 3.631 3.960 -0.019 0.000 0.309 71 G C 0.586 175.449 174.900 -0.061 0.000 1.265 71 G CA 0.201 45.259 45.100 -0.070 0.000 0.998 71 G HN 0.664 nan 8.290 nan 0.000 0.551 72 E N 1.281 121.456 120.200 -0.042 0.000 2.444 72 E HA 0.125 4.463 4.350 -0.019 0.000 0.191 72 E C 2.333 178.915 176.600 -0.031 0.000 1.041 72 E CA 1.055 57.434 56.400 -0.036 0.000 0.883 72 E CB 0.063 29.747 29.700 -0.027 0.000 1.024 72 E HN 0.731 nan 8.360 nan 0.000 0.470 73 T N -2.853 111.681 114.554 -0.034 0.000 3.067 73 T HA 0.112 4.451 4.350 -0.019 0.000 0.261 73 T C 1.662 176.350 174.700 -0.021 0.000 1.110 73 T CA 0.862 62.949 62.100 -0.023 0.000 1.113 73 T CB 0.057 68.914 68.868 -0.019 0.000 0.917 73 T HN 0.210 nan 8.240 nan 0.000 0.499 74 G N 1.307 110.087 108.800 -0.033 0.000 2.168 74 G HA2 -0.300 3.648 3.960 -0.019 0.000 0.263 74 G HA3 -0.300 3.648 3.960 -0.019 0.000 0.263 74 G C -0.139 174.750 174.900 -0.019 0.000 0.977 74 G CA 0.360 45.445 45.100 -0.025 0.000 0.659 74 G HN 0.845 nan 8.290 nan 0.000 0.533 75 E N 0.329 120.511 120.200 -0.029 0.000 2.166 75 E HA 0.370 4.708 4.350 -0.019 0.000 0.279 75 E C 0.427 176.991 176.600 -0.059 0.000 1.095 75 E CA -0.517 55.871 56.400 -0.020 0.000 0.888 75 E CB 0.094 29.789 29.700 -0.010 0.000 1.041 75 E HN 0.316 nan 8.360 nan 0.000 0.414 76 C N 6.714 126.012 119.300 -0.004 0.000 2.394 76 C HA 0.348 4.796 4.460 -0.019 0.000 0.362 76 C C 1.264 176.253 174.990 -0.001 0.000 1.268 76 C CA -0.462 58.556 59.018 0.001 0.000 1.828 76 C CB -1.313 26.492 27.740 0.108 0.000 2.442 76 C HN 0.881 nan 8.230 nan 0.000 0.549 77 I N 4.024 124.458 120.570 -0.227 0.000 4.154 77 I HA 0.590 4.749 4.170 -0.019 0.000 0.334 77 I C 0.708 176.466 176.117 -0.598 0.000 1.371 77 I CA 0.431 61.468 61.300 -0.438 0.000 1.110 77 I CB -0.100 37.415 38.000 -0.809 0.000 1.085 77 I HN 0.772 nan 8.210 nan 0.000 0.398 78 G N 0.940 109.305 108.800 -0.725 0.000 2.404 78 G HA2 0.256 4.205 3.960 -0.019 0.000 0.253 78 G HA3 0.256 4.205 3.960 -0.019 0.000 0.253 78 G C -2.072 172.574 174.900 -0.424 0.000 1.253 78 G CA -0.391 44.160 45.100 -0.915 0.000 0.917 78 G HN 0.323 nan 8.290 nan 0.000 0.480 79 Q N -0.836 118.818 119.800 -0.244 0.000 2.391 79 Q HA 0.646 4.975 4.340 -0.019 0.000 0.279 79 Q C -2.202 173.809 176.000 0.018 0.000 1.028 79 Q CA -0.767 54.998 55.803 -0.064 0.000 0.836 79 Q CB 2.763 31.527 28.738 0.045 0.000 1.414 79 Q HN 0.864 nan 8.270 nan 0.000 0.397 80 I N 1.212 121.803 120.570 0.034 0.000 2.647 80 I HA 0.887 5.045 4.170 -0.019 0.000 0.295 80 I C -1.013 175.136 176.117 0.054 0.000 1.078 80 I CA -0.214 61.134 61.300 0.080 0.000 1.048 80 I CB 2.338 40.363 38.000 0.041 0.000 1.239 80 I HN 0.641 nan 8.210 nan 0.000 0.421 81 G N 6.528 115.356 108.800 0.047 0.000 2.673 81 G HA2 0.611 4.559 3.960 -0.019 0.000 0.292 81 G HA3 0.611 4.559 3.960 -0.019 0.000 0.292 81 G C -1.896 172.945 174.900 -0.098 0.000 1.450 81 G CA -0.586 44.500 45.100 -0.024 0.000 0.837 81 G HN 0.557 nan 8.290 nan 0.000 0.505 82 I N 1.522 121.974 120.570 -0.197 0.000 2.406 82 I HA 0.347 4.506 4.170 -0.019 0.000 0.290 82 I C -0.744 175.189 176.117 -0.308 0.000 0.999 82 I CA -0.974 60.129 61.300 -0.328 0.000 1.124 82 I CB 2.030 39.725 38.000 -0.508 0.000 1.289 82 I HN 0.251 nan 8.210 nan 0.000 0.441 83 N N 5.391 123.840 118.700 -0.419 0.000 2.361 83 N HA 0.499 5.227 4.740 -0.019 0.000 0.302 83 N C -0.929 174.307 175.510 -0.457 0.000 1.074 83 N CA -0.545 52.185 53.050 -0.532 0.000 0.850 83 N CB 2.421 40.160 38.487 -1.247 0.000 1.228 83 N HN 0.698 nan 8.380 nan 0.000 0.491 84 H N -0.346 118.484 119.070 -0.399 0.000 3.393 84 H HA 0.569 5.113 4.556 -0.021 0.000 0.302 84 H C 0.053 175.311 175.328 -0.117 0.000 1.650 84 H CA -0.226 55.573 56.048 -0.416 0.000 1.208 84 H CB 1.859 31.109 29.762 -0.853 0.000 1.770 84 H HN 0.704 nan 8.280 nan 0.000 0.662 85 G N -0.088 108.479 108.800 -0.387 0.000 2.660 85 G HA2 -0.180 3.768 3.960 -0.019 0.000 0.247 85 G HA3 -0.180 3.768 3.960 -0.019 0.000 0.247 85 G C -2.070 172.905 174.900 0.125 0.000 1.328 85 G CA -0.221 44.931 45.100 0.086 0.000 0.884 85 G HN 0.494 nan 8.290 nan 0.000 0.531 86 P HA 0.017 nan 4.420 nan 0.000 0.225 86 P C 1.635 178.975 177.300 0.066 0.000 1.148 86 P CA 1.113 64.256 63.100 0.072 0.000 0.779 86 P CB 0.014 31.741 31.700 0.046 0.000 0.780 87 L N -2.547 118.745 121.223 0.115 0.000 2.607 87 L HA 0.233 4.562 4.340 -0.019 0.000 0.228 87 L C 0.385 177.043 176.870 -0.353 0.000 1.123 87 L CA 0.059 54.830 54.840 -0.115 0.000 0.890 87 L CB -0.228 41.722 42.059 -0.182 0.000 1.103 87 L HN -0.187 nan 8.230 nan 0.000 0.468 88 F N -0.151 119.865 119.950 0.110 0.000 2.500 88 F HA 0.357 4.875 4.527 -0.016 0.000 0.349 88 F C -1.693 174.242 175.800 0.225 0.000 1.127 88 F CA -1.754 56.367 58.000 0.202 0.000 0.998 88 F CB 1.262 40.438 39.000 0.293 0.000 1.237 88 F HN -0.250 nan 8.300 nan 0.000 0.439 89 P HA -0.100 nan 4.420 nan 0.000 0.219 89 P C -0.442 177.023 177.300 0.275 0.000 1.146 89 P CA 1.459 64.691 63.100 0.220 0.000 0.808 89 P CB 0.414 32.185 31.700 0.118 0.000 0.779 90 E N -1.521 118.867 120.200 0.314 0.000 2.416 90 E HA 0.286 4.625 4.350 -0.019 0.000 0.273 90 E C -0.589 175.950 176.600 -0.101 0.000 0.935 90 E CA -1.085 55.358 56.400 0.072 0.000 0.784 90 E CB 1.694 31.428 29.700 0.055 0.000 1.301 90 E HN -0.132 nan 8.360 nan 0.000 0.454 91 K N 1.718 121.834 120.400 -0.473 0.000 2.472 91 K HA 0.021 4.330 4.320 -0.019 0.000 0.280 91 K C -0.166 176.231 176.600 -0.338 0.000 1.028 91 K CA 0.573 56.529 56.287 -0.551 0.000 1.045 91 K CB 0.458 32.574 32.500 -0.639 0.000 0.902 91 K HN 0.329 nan 8.250 nan 0.000 0.478 92 E N 3.691 123.691 120.200 -0.332 0.000 2.224 92 E HA 0.159 4.498 4.350 -0.019 0.000 0.265 92 E C -1.643 174.824 176.600 -0.222 0.000 0.878 92 E CA -0.986 55.266 56.400 -0.248 0.000 0.759 92 E CB 1.491 31.135 29.700 -0.092 0.000 1.164 92 E HN 0.279 nan 8.360 nan 0.000 0.414 93 L N 3.799 124.957 121.223 -0.108 0.000 2.265 93 L HA 0.642 4.970 4.340 -0.019 0.000 0.288 93 L C -0.210 176.661 176.870 0.001 0.000 1.058 93 L CA 0.175 54.998 54.840 -0.030 0.000 0.809 93 L CB 1.183 43.254 42.059 0.020 0.000 1.179 93 L HN 0.557 nan 8.230 nan 0.000 0.429 94 G N 3.496 112.292 108.800 -0.006 0.000 2.619 94 G HA2 0.692 4.641 3.960 -0.019 0.000 0.296 94 G HA3 0.692 4.641 3.960 -0.019 0.000 0.296 94 G C -2.211 172.719 174.900 0.050 0.000 1.334 94 G CA -0.522 44.473 45.100 -0.174 0.000 0.934 94 G HN 0.789 nan 8.290 nan 0.000 0.476 95 W N 0.099 121.423 121.300 0.040 0.000 3.137 95 W HA 0.768 5.415 4.660 -0.022 0.000 0.324 95 W C -1.607 174.919 176.519 0.012 0.000 1.253 95 W CA -1.548 55.798 57.345 0.002 0.000 1.183 95 W CB 1.129 30.574 29.460 -0.024 0.000 1.424 95 W HN 0.701 nan 8.180 nan 0.000 0.566 96 L N 0.253 121.569 121.223 0.155 0.000 2.506 96 L HA 0.841 5.170 4.340 -0.019 0.000 0.257 96 L C -1.771 175.002 176.870 -0.162 0.000 0.964 96 L CA -1.389 53.441 54.840 -0.016 0.000 0.836 96 L CB 1.794 43.712 42.059 -0.236 0.000 1.384 96 L HN 0.641 nan 8.230 nan 0.000 0.410 97 L N 2.173 123.316 121.223 -0.133 0.000 2.362 97 L HA 0.594 4.923 4.340 -0.019 0.000 0.271 97 L C -0.777 176.059 176.870 -0.056 0.000 1.002 97 L CA -0.814 53.944 54.840 -0.137 0.000 0.818 97 L CB 1.906 44.025 42.059 0.100 0.000 1.298 97 L HN 0.553 nan 8.230 nan 0.000 0.420 98 Y N 0.505 120.828 120.300 0.038 0.000 2.330 98 Y HA 0.077 4.615 4.550 -0.020 0.000 0.341 98 Y C 0.785 176.855 175.900 0.284 0.000 1.278 98 Y CA -0.888 57.309 58.100 0.163 0.000 1.453 98 Y CB 0.298 38.867 38.460 0.181 0.000 1.342 98 Y HN 0.496 nan 8.280 nan 0.000 0.590 99 E N 0.239 120.685 120.200 0.411 0.000 2.465 99 E HA 0.259 4.597 4.350 -0.019 0.000 0.260 99 E C 0.758 177.378 176.600 0.033 0.000 0.980 99 E CA 1.129 57.656 56.400 0.212 0.000 0.927 99 E CB -0.124 29.668 29.700 0.153 0.000 0.934 99 E HN 0.855 nan 8.360 nan 0.000 0.459 100 G N 4.358 113.127 108.800 -0.052 0.000 2.195 100 G HA2 -0.220 3.728 3.960 -0.019 0.000 0.224 100 G HA3 -0.220 3.728 3.960 -0.019 0.000 0.224 100 G C 0.476 175.174 174.900 -0.338 0.000 0.990 100 G CA 0.194 45.150 45.100 -0.240 0.000 0.639 100 G HN 0.732 nan 8.290 nan 0.000 0.514 101 H N 0.715 119.874 119.070 0.149 0.000 2.893 101 H HA 0.252 4.798 4.556 -0.018 0.000 0.270 101 H C 0.954 176.366 175.328 0.140 0.000 1.095 101 H CA 0.211 56.374 56.048 0.193 0.000 1.186 101 H CB 0.722 30.631 29.762 0.245 0.000 1.562 101 H HN 0.584 nan 8.280 nan 0.000 0.536 102 E N 0.166 120.457 120.200 0.152 0.000 2.391 102 E HA 0.263 4.601 4.350 -0.019 0.000 0.255 102 E C 0.899 177.492 176.600 -0.012 0.000 1.187 102 E CA 0.482 56.929 56.400 0.080 0.000 0.941 102 E CB 0.627 30.379 29.700 0.086 0.000 1.010 102 E HN 0.401 nan 8.360 nan 0.000 0.458 103 G N 0.866 109.639 108.800 -0.046 0.000 2.184 103 G HA2 -0.288 3.660 3.960 -0.019 0.000 0.264 103 G HA3 -0.288 3.660 3.960 -0.019 0.000 0.264 103 G C 0.813 175.618 174.900 -0.159 0.000 0.975 103 G CA 0.153 45.206 45.100 -0.078 0.000 0.642 103 G HN 0.364 nan 8.290 nan 0.000 0.536 104 R N -0.025 120.292 120.500 -0.305 0.000 2.397 104 R HA 0.365 4.694 4.340 -0.019 0.000 0.241 104 R C 1.851 177.859 176.300 -0.485 0.000 0.914 104 R CA 0.861 56.658 56.100 -0.505 0.000 1.071 104 R CB 0.092 29.782 30.300 -1.017 0.000 1.116 104 R HN 1.382 nan 8.270 nan 0.000 0.524 105 G N 1.086 109.700 108.800 -0.309 0.000 2.143 105 G HA2 -0.334 3.615 3.960 -0.019 0.000 0.248 105 G HA3 -0.334 3.615 3.960 -0.019 0.000 0.248 105 G C 0.453 175.289 174.900 -0.107 0.000 0.991 105 G CA 0.364 45.352 45.100 -0.187 0.000 0.689 105 G HN 0.253 nan 8.290 nan 0.000 0.522 106 Y N 0.052 120.310 120.300 -0.070 0.000 2.200 106 Y HA 0.175 4.714 4.550 -0.017 0.000 0.290 106 Y C 3.074 178.887 175.900 -0.144 0.000 1.137 106 Y CA 1.466 59.513 58.100 -0.088 0.000 1.163 106 Y CB -1.063 37.361 38.460 -0.060 0.000 0.988 106 Y HN 0.420 nan 8.280 nan 0.000 0.518 107 A N 0.147 122.956 122.820 -0.019 0.000 1.877 107 A HA -0.106 4.202 4.320 -0.019 0.000 0.216 107 A C 2.521 179.852 177.584 -0.423 0.000 1.186 107 A CA 2.025 53.920 52.037 -0.235 0.000 0.620 107 A CB -1.232 17.580 19.000 -0.313 0.000 0.822 107 A HN 0.372 nan 8.150 nan 0.000 0.443 108 A N -0.422 122.180 122.820 -0.363 0.000 1.902 108 A HA -0.194 4.115 4.320 -0.019 0.000 0.217 108 A C 2.041 179.483 177.584 -0.236 0.000 1.181 108 A CA 1.878 53.701 52.037 -0.357 0.000 0.623 108 A CB -0.545 18.306 19.000 -0.248 0.000 0.818 108 A HN 0.697 nan 8.150 nan 0.000 0.443 109 E N -0.169 119.950 120.200 -0.135 0.000 2.077 109 E HA -0.110 4.228 4.350 -0.019 0.000 0.193 109 E C 2.128 178.672 176.600 -0.095 0.000 0.989 109 E CA 1.045 57.399 56.400 -0.077 0.000 0.800 109 E CB -0.262 29.439 29.700 0.001 0.000 0.746 109 E HN 0.527 nan 8.360 nan 0.000 0.452 110 A N 1.148 123.904 122.820 -0.107 0.000 1.898 110 A HA -0.067 4.241 4.320 -0.019 0.000 0.216 110 A C 2.388 179.895 177.584 -0.128 0.000 1.181 110 A CA 1.731 53.705 52.037 -0.105 0.000 0.620 110 A CB -0.753 18.194 19.000 -0.089 0.000 0.819 110 A HN 0.418 nan 8.150 nan 0.000 0.442 111 A N -0.570 122.120 122.820 -0.216 0.000 1.902 111 A HA -0.000 4.308 4.320 -0.019 0.000 0.217 111 A C 2.228 179.677 177.584 -0.225 0.000 1.181 111 A CA 1.744 53.626 52.037 -0.258 0.000 0.623 111 A CB -0.972 17.708 19.000 -0.534 0.000 0.818 111 A HN 0.375 nan 8.150 nan 0.000 0.443 112 V N -0.110 119.684 119.914 -0.200 0.000 2.332 112 V HA -0.280 3.828 4.120 -0.019 0.000 0.248 112 V C 3.060 179.111 176.094 -0.073 0.000 1.055 112 V CA 2.049 64.270 62.300 -0.132 0.000 1.038 112 V CB -1.189 30.577 31.823 -0.095 0.000 0.651 112 V HN 0.632 nan 8.190 nan 0.000 0.450 113 A N -0.526 122.259 122.820 -0.059 0.000 1.877 113 A HA -0.185 4.123 4.320 -0.019 0.000 0.216 113 A C 2.140 179.738 177.584 0.025 0.000 1.186 113 A CA 2.105 54.136 52.037 -0.011 0.000 0.620 113 A CB -0.553 18.429 19.000 -0.030 0.000 0.822 113 A HN 0.439 nan 8.150 nan 0.000 0.443 114 L N -0.277 120.932 121.223 -0.024 0.000 2.109 114 L HA -0.018 4.310 4.340 -0.019 0.000 0.207 114 L C 2.456 179.328 176.870 0.003 0.000 1.086 114 L CA 2.012 56.860 54.840 0.013 0.000 0.760 114 L CB -0.613 41.423 42.059 -0.039 0.000 0.910 114 L HN 0.485 nan 8.230 nan 0.000 0.437 115 R N -0.364 120.052 120.500 -0.139 0.000 2.094 115 R HA -0.212 4.116 4.340 -0.019 0.000 0.239 115 R C 1.805 177.963 176.300 -0.238 0.000 1.137 115 R CA 2.253 58.163 56.100 -0.317 0.000 0.943 115 R CB -0.468 29.619 30.300 -0.356 0.000 0.850 115 R HN 0.370 nan 8.270 nan 0.000 0.433 116 D N -0.536 119.852 120.400 -0.020 0.000 2.117 116 D HA -0.190 4.439 4.640 -0.019 0.000 0.197 116 D C 1.407 177.780 176.300 0.122 0.000 0.987 116 D CA 1.193 55.253 54.000 0.100 0.000 0.829 116 D CB -0.560 40.300 40.800 0.101 0.000 0.961 116 D HN 0.407 nan 8.370 nan 0.000 0.460 117 W N 1.893 123.171 121.300 -0.037 0.000 2.338 117 W HA -0.207 4.436 4.660 -0.028 0.000 0.304 117 W C 2.339 178.849 176.519 -0.016 0.000 1.212 117 W CA 2.521 59.863 57.345 -0.005 0.000 1.264 117 W CB -0.240 29.226 29.460 0.011 0.000 1.142 117 W HN -0.031 nan 8.180 nan 0.000 0.512 118 A N -0.490 122.388 122.820 0.098 0.000 1.898 118 A HA -0.145 4.164 4.320 -0.019 0.000 0.216 118 A C 1.821 179.294 177.584 -0.184 0.000 1.181 118 A CA 1.605 53.557 52.037 -0.142 0.000 0.620 118 A CB -1.359 17.521 19.000 -0.200 0.000 0.819 118 A HN 0.335 nan 8.150 nan 0.000 0.442 119 F N 0.273 120.174 119.950 -0.081 0.000 2.186 119 F HA -0.043 4.474 4.527 -0.017 0.000 0.299 119 F C 2.420 178.152 175.800 -0.114 0.000 1.090 119 F CA 1.354 59.306 58.000 -0.080 0.000 1.307 119 F CB -0.619 38.359 39.000 -0.038 0.000 1.019 119 F HN 0.351 nan 8.300 nan 0.000 0.489 120 E N -1.086 119.136 120.200 0.036 0.000 2.060 120 E HA -0.075 4.263 4.350 -0.019 0.000 0.189 120 E C 2.058 178.552 176.600 -0.177 0.000 0.974 120 E CA 1.533 57.902 56.400 -0.052 0.000 0.808 120 E CB -0.206 29.470 29.700 -0.039 0.000 0.768 120 E HN 0.207 nan 8.360 nan 0.000 0.453 121 T N 0.907 115.220 114.554 -0.402 0.000 2.976 121 T HA 0.097 4.435 4.350 -0.019 0.000 0.257 121 T C 1.741 176.192 174.700 -0.416 0.000 1.051 121 T CA 0.491 62.275 62.100 -0.527 0.000 1.141 121 T CB 0.144 68.391 68.868 -1.033 0.000 0.881 121 T HN 0.016 nan 8.240 nan 0.000 0.461 122 L N 0.984 121.953 121.223 -0.423 0.000 2.567 122 L HA 0.270 4.598 4.340 -0.019 0.000 0.225 122 L C 0.685 177.505 176.870 -0.083 0.000 1.119 122 L CA -0.117 54.595 54.840 -0.214 0.000 0.871 122 L CB -0.480 41.479 42.059 -0.167 0.000 1.036 122 L HN 0.246 nan 8.230 nan 0.000 0.459 123 N N 1.561 120.225 118.700 -0.060 0.000 2.699 123 N HA -0.216 4.513 4.740 -0.019 0.000 0.256 123 N C -0.376 175.170 175.510 0.060 0.000 0.993 123 N CA 0.398 53.457 53.050 0.015 0.000 0.759 123 N CB -1.117 37.364 38.487 -0.009 0.000 0.906 123 N HN 0.250 nan 8.380 nan 0.000 0.541 124 L N 0.460 121.755 121.223 0.119 0.000 2.410 124 L HA 0.159 4.488 4.340 -0.019 0.000 0.273 124 L C -0.608 176.384 176.870 0.203 0.000 1.152 124 L CA -1.327 53.595 54.840 0.136 0.000 0.855 124 L CB 0.459 42.564 42.059 0.077 0.000 1.129 124 L HN 0.182 nan 8.230 nan 0.000 0.463 125 P HA -0.031 nan 4.420 nan 0.000 0.225 125 P C 0.475 177.815 177.300 0.066 0.000 1.156 125 P CA 0.793 63.930 63.100 0.061 0.000 0.787 125 P CB 0.502 32.225 31.700 0.038 0.000 0.802 126 T N -1.615 113.018 114.554 0.132 0.000 2.718 126 T HA 0.579 4.918 4.350 -0.019 0.000 0.306 126 T C -2.521 172.270 174.700 0.152 0.000 1.485 126 T CA -0.472 61.691 62.100 0.105 0.000 0.997 126 T CB 0.770 69.611 68.868 -0.045 0.000 1.504 126 T HN -0.116 nan 8.240 nan 0.000 0.497 127 L N 2.342 123.637 121.223 0.120 0.000 2.545 127 L HA 0.850 5.179 4.340 -0.019 0.000 0.258 127 L C -1.164 175.756 176.870 0.084 0.000 0.942 127 L CA -0.497 54.372 54.840 0.048 0.000 0.855 127 L CB 1.868 43.918 42.059 -0.015 0.000 1.374 127 L HN 0.724 nan 8.230 nan 0.000 0.411 128 V N -0.321 119.577 119.914 -0.027 0.000 3.126 128 V HA 0.949 5.058 4.120 -0.019 0.000 0.314 128 V C -0.603 175.437 176.094 -0.091 0.000 1.138 128 V CA -0.537 61.674 62.300 -0.147 0.000 1.034 128 V CB 2.064 33.711 31.823 -0.293 0.000 1.075 128 V HN 0.760 nan 8.190 nan 0.000 0.442 129 S N 0.666 116.290 115.700 -0.127 0.000 2.557 129 S HA 0.731 5.189 4.470 -0.019 0.000 0.291 129 S C -1.509 172.986 174.600 -0.176 0.000 1.116 129 S CA -0.294 57.842 58.200 -0.106 0.000 0.992 129 S CB 1.205 64.506 63.200 0.169 0.000 1.028 129 S HN 0.660 nan 8.310 nan 0.000 0.484 130 Y N 1.548 121.907 120.300 0.099 0.000 2.350 130 Y HA 0.532 5.070 4.550 -0.020 0.000 0.340 130 Y C 0.102 176.035 175.900 0.055 0.000 1.006 130 Y CA -0.867 57.278 58.100 0.074 0.000 1.166 130 Y CB 0.498 38.995 38.460 0.061 0.000 1.168 130 Y HN 0.269 nan 8.280 nan 0.000 0.502 131 V N 2.420 122.471 119.914 0.228 0.000 2.638 131 V HA 0.298 4.407 4.120 -0.019 0.000 0.306 131 V C -0.027 176.150 176.094 0.139 0.000 1.052 131 V CA -1.266 61.135 62.300 0.168 0.000 0.885 131 V CB 2.027 34.004 31.823 0.256 0.000 0.999 131 V HN 0.788 nan 8.190 nan 0.000 0.424 132 S N 6.041 121.801 115.700 0.099 0.000 2.558 132 S HA 0.149 4.608 4.470 -0.019 0.000 0.288 132 S C -0.974 173.674 174.600 0.081 0.000 1.318 132 S CA -0.478 57.764 58.200 0.071 0.000 1.056 132 S CB 0.906 64.136 63.200 0.051 0.000 0.853 132 S HN 0.701 nan 8.310 nan 0.000 0.505 133 P HA -0.052 nan 4.420 nan 0.000 0.230 133 P C 0.376 177.712 177.300 0.060 0.000 1.158 133 P CA 0.985 64.120 63.100 0.059 0.000 0.769 133 P CB 0.040 31.760 31.700 0.033 0.000 0.807 134 Q N -1.297 118.535 119.800 0.053 0.000 2.282 134 Q HA 0.079 4.408 4.340 -0.019 0.000 0.206 134 Q C 0.581 176.617 176.000 0.060 0.000 0.878 134 Q CA -0.164 55.667 55.803 0.048 0.000 0.944 134 Q CB -0.014 28.742 28.738 0.030 0.000 1.100 134 Q HN 0.073 nan 8.270 nan 0.000 0.509 135 N N 1.560 120.306 118.700 0.077 0.000 2.663 135 N HA 0.040 4.769 4.740 -0.019 0.000 0.250 135 N C 0.526 176.102 175.510 0.110 0.000 1.129 135 N CA 0.045 53.149 53.050 0.090 0.000 0.995 135 N CB 0.358 38.900 38.487 0.092 0.000 1.324 135 N HN 0.066 nan 8.380 nan 0.000 0.512 136 R N 2.431 122.989 120.500 0.096 0.000 2.075 136 R HA -0.030 4.299 4.340 -0.019 0.000 0.232 136 R C 1.369 177.734 176.300 0.108 0.000 1.126 136 R CA 0.987 57.145 56.100 0.098 0.000 0.963 136 R CB -0.070 30.276 30.300 0.076 0.000 0.858 136 R HN 0.527 nan 8.270 nan 0.000 0.435 137 K N 0.324 120.794 120.400 0.117 0.000 2.026 137 K HA -0.038 4.271 4.320 -0.019 0.000 0.208 137 K C 2.248 178.967 176.600 0.198 0.000 1.048 137 K CA 1.637 58.006 56.287 0.137 0.000 0.929 137 K CB -0.082 32.507 32.500 0.148 0.000 0.713 137 K HN 0.022 nan 8.250 nan 0.000 0.439 138 S N 0.901 116.739 115.700 0.229 0.000 2.383 138 S HA -0.087 4.371 4.470 -0.019 0.000 0.227 138 S C 2.147 176.891 174.600 0.240 0.000 1.026 138 S CA 1.036 59.434 58.200 0.330 0.000 0.981 138 S CB -0.168 63.123 63.200 0.151 0.000 0.818 138 S HN 0.418 nan 8.310 nan 0.000 0.472 139 A N 1.771 124.674 122.820 0.139 0.000 1.908 139 A HA 0.014 4.322 4.320 -0.019 0.000 0.218 139 A C 2.352 179.905 177.584 -0.052 0.000 1.181 139 A CA 1.821 53.879 52.037 0.035 0.000 0.627 139 A CB -1.112 18.018 19.000 0.217 0.000 0.818 139 A HN 0.518 nan 8.150 nan 0.000 0.445 140 A N -0.671 122.175 122.820 0.043 0.000 1.902 140 A HA 0.016 4.324 4.320 -0.019 0.000 0.217 140 A C 2.241 179.813 177.584 -0.020 0.000 1.181 140 A CA 1.779 53.827 52.037 0.019 0.000 0.623 140 A CB -0.918 18.105 19.000 0.038 0.000 0.818 140 A HN 0.398 nan 8.150 nan 0.000 0.443 141 V N -0.078 119.840 119.914 0.007 0.000 2.295 141 V HA -0.249 3.859 4.120 -0.019 0.000 0.246 141 V C 3.072 179.093 176.094 -0.121 0.000 1.049 141 V CA 1.930 64.164 62.300 -0.110 0.000 1.024 141 V CB -1.311 30.377 31.823 -0.225 0.000 0.648 141 V HN 0.613 nan 8.190 nan 0.000 0.447 142 A N -0.568 122.251 122.820 -0.001 0.000 1.908 142 A HA -0.272 4.037 4.320 -0.019 0.000 0.218 142 A C 2.206 179.744 177.584 -0.077 0.000 1.181 142 A CA 2.060 54.090 52.037 -0.011 0.000 0.627 142 A CB -0.476 18.250 19.000 -0.456 0.000 0.818 142 A HN 0.633 nan 8.150 nan 0.000 0.445 143 E N -1.002 119.092 120.200 -0.176 0.000 2.047 143 E HA -0.199 4.139 4.350 -0.019 0.000 0.191 143 E C 2.306 178.917 176.600 0.019 0.000 0.987 143 E CA 1.057 57.446 56.400 -0.018 0.000 0.799 143 E CB -0.194 29.515 29.700 0.015 0.000 0.752 143 E HN 0.605 nan 8.360 nan 0.000 0.449 144 R N 1.302 121.789 120.500 -0.022 0.000 2.139 144 R HA -0.153 4.175 4.340 -0.019 0.000 0.243 144 R C 2.238 178.524 176.300 -0.023 0.000 1.145 144 R CA 1.502 57.584 56.100 -0.031 0.000 0.976 144 R CB -0.291 29.966 30.300 -0.072 0.000 0.866 144 R HN 0.298 nan 8.270 nan 0.000 0.449 145 I N -3.984 116.575 120.570 -0.019 0.000 3.904 145 I HA 0.411 4.569 4.170 -0.019 0.000 0.333 145 I C 0.620 176.811 176.117 0.123 0.000 1.361 145 I CA 0.490 61.782 61.300 -0.013 0.000 1.116 145 I CB 0.839 38.746 38.000 -0.155 0.000 1.028 145 I HN 0.248 nan 8.210 nan 0.000 0.398 146 G N 0.962 109.862 108.800 0.167 0.000 2.159 146 G HA2 -0.196 3.752 3.960 -0.019 0.000 0.227 146 G HA3 -0.196 3.752 3.960 -0.019 0.000 0.227 146 G C 0.584 175.658 174.900 0.291 0.000 0.986 146 G CA -0.321 44.905 45.100 0.211 0.000 0.651 146 G HN 0.844 nan 8.290 nan 0.000 0.523 147 G N -0.174 108.827 108.800 0.336 0.000 2.491 147 G HA2 0.574 4.522 3.960 -0.019 0.000 0.242 147 G HA3 0.574 4.522 3.960 -0.019 0.000 0.242 147 G C 0.030 175.080 174.900 0.250 0.000 1.266 147 G CA 0.970 46.148 45.100 0.130 0.000 0.844 147 G HN 0.836 nan 8.290 nan 0.000 0.571 148 T N 1.647 116.311 114.554 0.184 0.000 2.886 148 T HA 0.408 4.747 4.350 -0.019 0.000 0.292 148 T C 0.258 174.942 174.700 -0.026 0.000 1.012 148 T CA -0.598 61.587 62.100 0.142 0.000 0.982 148 T CB 1.637 70.560 68.868 0.092 0.000 1.018 148 T HN 0.377 nan 8.240 nan 0.000 0.451 149 L N 2.572 123.679 121.223 -0.193 0.000 2.490 149 L HA 0.234 4.563 4.340 -0.019 0.000 0.274 149 L C 0.229 177.001 176.870 -0.163 0.000 1.201 149 L CA 0.107 54.731 54.840 -0.360 0.000 0.869 149 L CB 0.220 42.059 42.059 -0.365 0.000 1.123 149 L HN 0.690 nan 8.230 nan 0.000 0.484 150 D N 4.586 124.897 120.400 -0.149 0.000 2.408 150 D HA 0.283 4.911 4.640 -0.019 0.000 0.261 150 D C -1.855 174.414 176.300 -0.052 0.000 1.190 150 D CA -1.897 52.062 54.000 -0.067 0.000 0.910 150 D CB 1.459 42.236 40.800 -0.037 0.000 1.097 150 D HN 0.111 nan 8.370 nan 0.000 0.522 151 P HA 0.014 nan 4.420 nan 0.000 0.228 151 P C 1.221 178.512 177.300 -0.015 0.000 1.151 151 P CA 0.628 63.708 63.100 -0.034 0.000 0.770 151 P CB 0.330 32.011 31.700 -0.032 0.000 0.786 152 L N -2.129 119.090 121.223 -0.006 0.000 2.529 152 L HA 0.206 4.535 4.340 -0.019 0.000 0.223 152 L C 1.137 178.016 176.870 0.015 0.000 1.113 152 L CA -0.426 54.416 54.840 0.004 0.000 0.861 152 L CB -0.486 41.577 42.059 0.006 0.000 1.012 152 L HN -0.130 nan 8.230 nan 0.000 0.461 153 A N 1.722 124.556 122.820 0.022 0.000 2.462 153 A HA 0.332 4.640 4.320 -0.019 0.000 0.243 153 A C -2.048 175.571 177.584 0.059 0.000 1.076 153 A CA -0.914 51.153 52.037 0.049 0.000 0.773 153 A CB -0.479 18.560 19.000 0.066 0.000 1.010 153 A HN -0.040 nan 8.150 nan 0.000 0.493 154 P HA 0.375 nan 4.420 nan 0.000 0.272 154 P C -0.810 176.510 177.300 0.033 0.000 1.230 154 P CA -0.076 63.048 63.100 0.041 0.000 0.788 154 P CB 0.595 32.322 31.700 0.045 0.000 0.949 155 R N -1.003 119.450 120.500 -0.077 0.000 2.664 155 R HA 0.322 4.650 4.340 -0.019 0.000 0.260 155 R C 0.403 176.553 176.300 -0.249 0.000 1.062 155 R CA -0.684 55.261 56.100 -0.258 0.000 0.902 155 R CB 0.103 30.299 30.300 -0.174 0.000 1.258 155 R HN 0.357 nan 8.270 nan 0.000 0.465 156 S N -0.126 115.355 115.700 -0.365 0.000 2.371 156 S HA -0.115 4.343 4.470 -0.019 0.000 0.224 156 S C 0.570 175.061 174.600 -0.182 0.000 1.029 156 S CA 1.106 59.154 58.200 -0.252 0.000 0.978 156 S CB -0.210 62.810 63.200 -0.300 0.000 0.833 156 S HN 0.703 nan 8.310 nan 0.000 0.466 157 D N 2.542 122.827 120.400 -0.192 0.000 2.359 157 D HA 0.367 4.995 4.640 -0.019 0.000 0.230 157 D C -2.158 174.089 176.300 -0.090 0.000 1.118 157 D CA -2.634 51.295 54.000 -0.118 0.000 0.844 157 D CB 1.631 42.370 40.800 -0.101 0.000 1.059 157 D HN -0.073 nan 8.370 nan 0.000 0.493 158 P HA -0.101 nan 4.420 nan 0.000 0.221 158 P C 0.655 177.935 177.300 -0.034 0.000 1.145 158 P CA 1.022 64.094 63.100 -0.047 0.000 0.795 158 P CB 0.387 32.064 31.700 -0.038 0.000 0.775 159 E N -1.137 119.044 120.200 -0.031 0.000 2.299 159 E HA -0.032 4.306 4.350 -0.019 0.000 0.193 159 E C 0.270 176.865 176.600 -0.007 0.000 0.998 159 E CA 0.052 56.442 56.400 -0.017 0.000 0.851 159 E CB -0.185 29.506 29.700 -0.015 0.000 0.795 159 E HN 0.298 nan 8.360 nan 0.000 0.492 160 D N 0.521 120.915 120.400 -0.010 0.000 2.400 160 D HA 0.070 4.698 4.640 -0.019 0.000 0.238 160 D C -0.038 176.280 176.300 0.030 0.000 1.157 160 D CA 0.371 54.384 54.000 0.022 0.000 0.889 160 D CB 0.711 41.525 40.800 0.023 0.000 1.199 160 D HN -0.036 nan 8.370 nan 0.000 0.436 161 L N 0.774 122.027 121.223 0.051 0.000 2.379 161 L HA 0.478 4.807 4.340 -0.019 0.000 0.269 161 L C -0.214 176.688 176.870 0.053 0.000 1.084 161 L CA -0.961 53.880 54.840 0.001 0.000 0.802 161 L CB 1.262 43.295 42.059 -0.044 0.000 1.175 161 L HN -0.010 nan 8.230 nan 0.000 0.448 162 V N 1.642 121.531 119.914 -0.041 0.000 2.407 162 V HA 0.312 4.421 4.120 -0.019 0.000 0.291 162 V C -0.851 175.128 176.094 -0.193 0.000 1.018 162 V CA -0.617 61.682 62.300 -0.001 0.000 0.842 162 V CB 1.240 33.111 31.823 0.080 0.000 0.996 162 V HN 0.384 nan 8.190 nan 0.000 0.426 163 Y N 3.784 124.019 120.300 -0.110 0.000 2.308 163 Y HA 0.584 5.123 4.550 -0.019 0.000 0.329 163 Y C 0.593 176.227 175.900 -0.443 0.000 1.111 163 Y CA -0.110 57.850 58.100 -0.234 0.000 1.179 163 Y CB 1.140 39.471 38.460 -0.216 0.000 1.201 163 Y HN 0.515 nan 8.280 nan 0.000 0.483 164 R N 2.785 123.109 120.500 -0.293 0.000 2.562 164 R HA 0.489 4.817 4.340 -0.019 0.000 0.298 164 R C -1.928 174.110 176.300 -0.436 0.000 0.961 164 R CA -0.701 55.181 56.100 -0.363 0.000 0.881 164 R CB 0.932 31.133 30.300 -0.164 0.000 1.159 164 R HN 0.644 nan 8.270 nan 0.000 0.450 165 Y N 2.200 122.511 120.300 0.018 0.000 2.409 165 Y HA 0.450 4.988 4.550 -0.018 0.000 0.339 165 Y C 0.206 176.082 175.900 -0.041 0.000 1.033 165 Y CA -0.680 57.488 58.100 0.114 0.000 1.094 165 Y CB 1.639 40.236 38.460 0.228 0.000 1.210 165 Y HN 0.385 nan 8.280 nan 0.000 0.456 166 H N 1.988 121.195 119.070 0.229 0.000 2.690 166 H HA 0.595 5.140 4.556 -0.018 0.000 0.368 166 H C -0.893 174.267 175.328 -0.279 0.000 1.150 166 H CA -0.768 55.224 56.048 -0.095 0.000 1.174 166 H CB 2.647 32.367 29.762 -0.070 0.000 1.684 166 H HN 0.729 nan 8.280 nan 0.000 0.538 167 Q N 0.000 119.420 119.800 -0.633 0.000 2.315 167 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 167 Q CA 0.000 55.498 55.803 -0.508 0.000 1.022 167 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481