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 1hwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT DATA SEQUENCE SLcFSESIPT PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEER IQTLMGRLED GSPRTGQIFK QTYSKFDXXX DATA SEQUENCE XXXDALLKNY GLLYcFRKDM DKVETFLRIV QcRSVEGScG F 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 P HA 0.657 nan 4.420 nan 0.000 0.290 2 P C -0.294 177.007 177.300 0.001 0.000 1.352 2 P CA 1.316 64.417 63.100 0.002 0.000 0.784 2 P CB 0.426 32.128 31.700 0.003 0.000 1.871 3 T N -1.908 112.648 114.554 0.003 0.000 2.982 3 T HA 0.434 4.784 4.350 0.001 0.000 0.321 3 T C -0.355 174.348 174.700 0.005 0.000 1.229 3 T CA -0.824 61.278 62.100 0.003 0.000 1.044 3 T CB 1.322 70.194 68.868 0.007 0.000 1.184 3 T HN 0.502 nan 8.240 nan 0.000 0.477 4 I N 3.220 123.790 120.570 0.000 0.000 2.519 4 I HA 0.362 4.533 4.170 0.001 0.000 0.287 4 I C -1.871 174.249 176.117 0.005 0.000 1.047 4 I CA -2.199 59.101 61.300 -0.000 0.000 1.381 4 I CB 1.036 39.031 38.000 -0.008 0.000 1.417 4 I HN 0.552 nan 8.210 nan 0.000 0.540 5 P HA 0.002 nan 4.420 nan 0.000 0.262 5 P C -0.118 177.195 177.300 0.022 0.000 1.182 5 P CA 0.002 63.118 63.100 0.027 0.000 0.761 5 P CB 0.440 32.156 31.700 0.027 0.000 0.795 6 L N 1.879 123.133 121.223 0.052 0.000 2.607 6 L HA 0.042 4.383 4.340 0.001 0.000 0.228 6 L C 2.031 178.959 176.870 0.096 0.000 1.123 6 L CA 0.580 55.428 54.840 0.014 0.000 0.890 6 L CB -1.156 40.906 42.059 0.005 0.000 1.103 6 L HN 0.302 nan 8.230 nan 0.000 0.468 7 S N -0.592 115.188 115.700 0.134 0.000 2.584 7 S HA -0.129 4.341 4.470 0.001 0.000 0.240 7 S C 1.935 176.594 174.600 0.098 0.000 0.975 7 S CA 0.715 59.008 58.200 0.155 0.000 0.949 7 S CB -0.310 62.950 63.200 0.099 0.000 0.761 7 S HN 0.587 nan 8.310 nan 0.000 0.536 8 R N -0.201 120.323 120.500 0.039 0.000 2.221 8 R HA 0.336 4.676 4.340 0.001 0.000 0.195 8 R C 1.459 177.748 176.300 -0.018 0.000 0.956 8 R CA 0.170 56.278 56.100 0.012 0.000 1.064 8 R CB -0.115 30.182 30.300 -0.005 0.000 1.049 8 R HN 0.376 nan 8.270 nan 0.000 0.534 9 L N -0.064 121.107 121.223 -0.087 0.000 2.109 9 L HA -0.017 4.324 4.340 0.001 0.000 0.207 9 L C 1.779 178.545 176.870 -0.174 0.000 1.086 9 L CA 1.364 56.100 54.840 -0.174 0.000 0.760 9 L CB -0.424 41.460 42.059 -0.293 0.000 0.910 9 L HN 0.077 nan 8.230 nan 0.000 0.437 10 F N 0.322 120.270 119.950 -0.003 0.000 2.128 10 F HA -0.139 4.388 4.527 0.001 0.000 0.295 10 F C 2.217 178.012 175.800 -0.008 0.000 1.100 10 F CA 1.100 59.098 58.000 -0.003 0.000 1.260 10 F CB -0.723 38.276 39.000 -0.003 0.000 1.009 10 F HN 0.101 nan 8.300 nan 0.000 0.476 11 D N -0.514 119.992 120.400 0.176 0.000 2.218 11 D HA -0.146 4.494 4.640 0.001 0.000 0.204 11 D C 1.864 178.196 176.300 0.053 0.000 0.976 11 D CA 0.928 54.980 54.000 0.088 0.000 0.853 11 D CB -0.350 40.481 40.800 0.053 0.000 0.939 11 D HN 0.258 nan 8.370 nan 0.000 0.481 12 N N -0.471 118.253 118.700 0.039 0.000 2.415 12 N HA 0.055 4.796 4.740 0.001 0.000 0.176 12 N C 1.463 176.985 175.510 0.020 0.000 1.042 12 N CA 0.514 53.573 53.050 0.015 0.000 0.902 12 N CB 0.455 38.937 38.487 -0.009 0.000 0.986 12 N HN 0.098 nan 8.380 nan 0.000 0.447 13 A N 1.273 124.117 122.820 0.040 0.000 1.861 13 A HA 0.051 4.371 4.320 0.001 0.000 0.212 13 A C 2.056 179.684 177.584 0.074 0.000 1.199 13 A CA 0.636 52.703 52.037 0.050 0.000 0.613 13 A CB -0.261 18.780 19.000 0.067 0.000 0.846 13 A HN 0.063 nan 8.150 nan 0.000 0.446 14 M N -0.476 119.187 119.600 0.106 0.000 2.435 14 M HA -0.098 4.383 4.480 0.001 0.000 0.262 14 M C 1.933 178.273 176.300 0.066 0.000 1.065 14 M CA 1.011 56.361 55.300 0.084 0.000 1.076 14 M CB -1.148 31.496 32.600 0.073 0.000 1.403 14 M HN 0.496 nan 8.290 nan 0.000 0.454 15 L N -0.228 121.024 121.223 0.049 0.000 2.130 15 L HA -0.005 4.335 4.340 0.001 0.000 0.200 15 L C 2.495 179.417 176.870 0.087 0.000 1.075 15 L CA 1.357 56.221 54.840 0.041 0.000 0.768 15 L CB -0.383 41.684 42.059 0.012 0.000 0.933 15 L HN 0.025 nan 8.230 nan 0.000 0.451 16 R N -0.163 120.369 120.500 0.053 0.000 2.094 16 R HA -0.182 4.159 4.340 0.001 0.000 0.239 16 R C 2.297 178.617 176.300 0.033 0.000 1.137 16 R CA 1.938 58.060 56.100 0.036 0.000 0.943 16 R CB -0.769 29.541 30.300 0.016 0.000 0.850 16 R HN 0.580 nan 8.270 nan 0.000 0.433 17 A N -0.364 122.478 122.820 0.037 0.000 1.877 17 A HA -0.250 4.070 4.320 0.001 0.000 0.216 17 A C 1.978 179.569 177.584 0.013 0.000 1.186 17 A CA 1.940 53.979 52.037 0.003 0.000 0.620 17 A CB -0.930 18.071 19.000 0.001 0.000 0.822 17 A HN 0.624 nan 8.150 nan 0.000 0.443 18 H N -0.642 118.416 119.070 -0.020 0.000 2.460 18 H HA -0.177 4.379 4.556 0.001 0.000 0.297 18 H C 2.140 177.457 175.328 -0.017 0.000 1.103 18 H CA 2.112 58.154 56.048 -0.009 0.000 1.292 18 H CB 0.005 29.754 29.762 -0.021 0.000 1.376 18 H HN 0.394 nan 8.280 nan 0.000 0.531 19 R N 0.504 121.012 120.500 0.013 0.000 2.052 19 R HA 0.010 4.351 4.340 0.001 0.000 0.226 19 R C 2.388 178.632 176.300 -0.094 0.000 1.145 19 R CA 1.624 57.704 56.100 -0.033 0.000 0.952 19 R CB -0.887 29.433 30.300 0.034 0.000 0.847 19 R HN 0.451 nan 8.270 nan 0.000 0.431 20 L N 0.261 121.436 121.223 -0.081 0.000 2.034 20 L HA -0.308 4.033 4.340 0.001 0.000 0.217 20 L C 2.618 179.355 176.870 -0.221 0.000 1.077 20 L CA 2.057 56.815 54.840 -0.137 0.000 0.769 20 L CB -0.794 41.178 42.059 -0.144 0.000 0.890 20 L HN 0.427 nan 8.230 nan 0.000 0.435 21 H N -0.060 118.806 119.070 -0.341 0.000 2.319 21 H HA -0.222 4.334 4.556 0.001 0.000 0.299 21 H C 2.169 177.326 175.328 -0.285 0.000 1.092 21 H CA 1.987 57.811 56.048 -0.374 0.000 1.302 21 H CB -0.206 29.340 29.762 -0.360 0.000 1.373 21 H HN 0.294 nan 8.280 nan 0.000 0.497 22 Q N -0.245 119.377 119.800 -0.296 0.000 2.291 22 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 22 Q C 1.823 177.788 176.000 -0.059 0.000 0.976 22 Q CA 0.934 56.574 55.803 -0.272 0.000 0.875 22 Q CB -0.138 28.405 28.738 -0.324 0.000 0.927 22 Q HN 0.396 nan 8.270 nan 0.000 0.450 23 L N 0.414 121.608 121.223 -0.048 0.000 2.071 23 L HA 0.083 4.424 4.340 0.001 0.000 0.201 23 L C 2.438 179.390 176.870 0.137 0.000 1.076 23 L CA 1.854 56.721 54.840 0.047 0.000 0.755 23 L CB -1.400 40.663 42.059 0.008 0.000 0.915 23 L HN 0.182 nan 8.230 nan 0.000 0.445 24 A N -0.684 122.141 122.820 0.008 0.000 1.884 24 A HA -0.341 3.980 4.320 0.001 0.000 0.219 24 A C 2.322 179.976 177.584 0.117 0.000 1.197 24 A CA 2.315 54.341 52.037 -0.019 0.000 0.637 24 A CB -1.313 17.324 19.000 -0.605 0.000 0.827 24 A HN 0.448 nan 8.150 nan 0.000 0.450 25 F N 1.261 121.153 119.950 -0.097 0.000 2.046 25 F HA -0.233 4.295 4.527 0.000 0.000 0.297 25 F C 1.924 177.758 175.800 0.057 0.000 1.123 25 F CA 2.404 60.358 58.000 -0.078 0.000 1.199 25 F CB -0.339 38.509 39.000 -0.253 0.000 0.972 25 F HN 0.274 nan 8.300 nan 0.000 0.474 26 D N -0.396 120.076 120.400 0.121 0.000 2.144 26 D HA -0.161 4.479 4.640 0.001 0.000 0.199 26 D C 2.430 178.763 176.300 0.055 0.000 0.984 26 D CA 2.180 56.192 54.000 0.020 0.000 0.834 26 D CB -0.908 39.959 40.800 0.110 0.000 0.955 26 D HN 0.482 nan 8.370 nan 0.000 0.465 27 T N -1.555 113.093 114.554 0.157 0.000 2.821 27 T HA -0.224 4.127 4.350 0.001 0.000 0.267 27 T C 2.075 176.870 174.700 0.158 0.000 1.046 27 T CA 0.878 63.087 62.100 0.181 0.000 1.139 27 T CB -0.774 68.244 68.868 0.250 0.000 0.871 27 T HN 0.160 nan 8.240 nan 0.000 0.454 28 Y N 2.119 122.420 120.300 0.003 0.000 2.070 28 Y HA -0.159 4.391 4.550 0.001 0.000 0.279 28 Y C 2.918 178.840 175.900 0.036 0.000 1.134 28 Y CA 2.070 60.168 58.100 -0.003 0.000 1.113 28 Y CB -0.863 37.550 38.460 -0.078 0.000 0.981 28 Y HN 0.188 nan 8.280 nan 0.000 0.487 29 Q N 0.763 120.565 119.800 0.004 0.000 2.118 29 Q HA -0.305 4.036 4.340 0.001 0.000 0.211 29 Q C 2.298 178.258 176.000 -0.067 0.000 0.998 29 Q CA 2.580 58.309 55.803 -0.123 0.000 0.872 29 Q CB -0.498 28.082 28.738 -0.264 0.000 0.925 29 Q HN 0.716 nan 8.270 nan 0.000 0.414 30 E N -1.408 118.793 120.200 0.002 0.000 2.017 30 E HA -0.191 4.160 4.350 0.001 0.000 0.193 30 E C 1.811 178.478 176.600 0.112 0.000 0.997 30 E CA 1.130 57.559 56.400 0.048 0.000 0.804 30 E CB -0.354 29.398 29.700 0.087 0.000 0.757 30 E HN 0.445 nan 8.360 nan 0.000 0.448 31 F N 2.169 122.119 119.950 -0.000 0.000 2.043 31 F HA -0.262 4.266 4.527 0.001 0.000 0.297 31 F C 2.370 178.188 175.800 0.029 0.000 1.121 31 F CA 2.394 60.429 58.000 0.058 0.000 1.199 31 F CB -0.508 38.461 39.000 -0.052 0.000 0.968 31 F HN 0.102 nan 8.300 nan 0.000 0.478 32 E N 0.405 120.734 120.200 0.214 0.000 2.086 32 E HA -0.314 4.036 4.350 0.001 0.000 0.200 32 E C 1.345 177.868 176.600 -0.129 0.000 1.012 32 E CA 1.820 58.182 56.400 -0.063 0.000 0.812 32 E CB -0.538 29.006 29.700 -0.259 0.000 0.743 32 E HN 0.752 nan 8.360 nan 0.000 0.453 33 E N -1.045 119.094 120.200 -0.101 0.000 2.296 33 E HA 0.175 4.525 4.350 0.001 0.000 0.196 33 E C 0.514 177.009 176.600 -0.175 0.000 1.143 33 E CA 0.300 56.626 56.400 -0.123 0.000 1.145 33 E CB 0.976 30.623 29.700 -0.089 0.000 1.215 33 E HN 0.279 nan 8.360 nan 0.000 0.447 34 A N 0.382 123.055 122.820 -0.244 0.000 1.895 34 A HA 0.176 4.496 4.320 0.001 0.000 0.198 34 A C 0.444 177.635 177.584 -0.656 0.000 1.709 34 A CA -0.133 51.600 52.037 -0.508 0.000 1.194 34 A CB 0.189 18.749 19.000 -0.733 0.000 1.260 34 A HN 0.263 nan 8.150 nan 0.000 0.441 35 Y N -0.263 119.767 120.300 -0.451 0.000 2.675 35 Y HA 0.544 5.094 4.550 0.001 0.000 0.248 35 Y C -0.145 175.521 175.900 -0.391 0.000 1.161 35 Y CA -1.284 56.552 58.100 -0.440 0.000 1.203 35 Y CB 0.799 38.886 38.460 -0.622 0.000 1.262 35 Y HN 0.032 nan 8.280 nan 0.000 0.544 36 I N 3.458 123.890 120.570 -0.230 0.000 2.595 36 I HA 0.320 4.490 4.170 0.001 0.000 0.276 36 I C -2.951 173.001 176.117 -0.275 0.000 1.109 36 I CA -2.064 59.038 61.300 -0.329 0.000 1.084 36 I CB 1.317 38.910 38.000 -0.678 0.000 1.206 36 I HN -0.130 nan 8.210 nan 0.000 0.486 37 P HA 0.318 nan 4.420 nan 0.000 0.276 37 P C 1.039 178.194 177.300 -0.241 0.000 1.261 37 P CA -0.202 62.784 63.100 -0.189 0.000 0.800 37 P CB 1.021 32.633 31.700 -0.147 0.000 1.066 38 K N 0.626 120.868 120.400 -0.263 0.000 2.144 38 K HA -0.264 4.056 4.320 0.001 0.000 0.209 38 K C 1.737 177.990 176.600 -0.579 0.000 1.047 38 K CA 2.608 58.598 56.287 -0.495 0.000 0.927 38 K CB -1.875 30.399 32.500 -0.377 0.000 0.716 38 K HN 0.727 nan 8.250 nan 0.000 0.454 39 E N 0.328 120.358 120.200 -0.284 0.000 2.055 39 E HA -0.294 4.056 4.350 0.001 0.000 0.209 39 E C 2.455 178.978 176.600 -0.128 0.000 1.036 39 E CA 1.759 58.066 56.400 -0.156 0.000 0.849 39 E CB -0.234 29.412 29.700 -0.091 0.000 0.767 39 E HN 0.753 nan 8.360 nan 0.000 0.461 40 Q N 0.468 120.189 119.800 -0.132 0.000 2.297 40 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 40 Q C 2.059 178.039 176.000 -0.033 0.000 0.962 40 Q CA 0.656 56.415 55.803 -0.073 0.000 0.879 40 Q CB -0.032 28.634 28.738 -0.118 0.000 0.947 40 Q HN 0.177 nan 8.270 nan 0.000 0.462 41 K N 0.291 120.604 120.400 -0.145 0.000 1.985 41 K HA -0.166 4.155 4.320 0.001 0.000 0.210 41 K C 1.815 178.547 176.600 0.221 0.000 1.047 41 K CA 1.347 57.630 56.287 -0.007 0.000 0.932 41 K CB -0.018 32.400 32.500 -0.136 0.000 0.716 41 K HN 0.108 nan 8.250 nan 0.000 0.439 42 Y N 1.180 121.563 120.300 0.137 0.000 2.207 42 Y HA -0.156 4.394 4.550 0.001 0.000 0.287 42 Y C 2.579 178.548 175.900 0.115 0.000 1.156 42 Y CA 0.894 59.066 58.100 0.119 0.000 1.182 42 Y CB -1.003 37.505 38.460 0.080 0.000 0.979 42 Y HN 0.087 nan 8.280 nan 0.000 0.521 43 S N 0.306 116.151 115.700 0.241 0.000 2.348 43 S HA -0.213 4.258 4.470 0.001 0.000 0.221 43 S C 1.886 176.596 174.600 0.184 0.000 1.033 43 S CA 1.416 59.720 58.200 0.173 0.000 1.010 43 S CB -1.016 62.262 63.200 0.130 0.000 0.891 43 S HN 0.498 nan 8.310 nan 0.000 0.442 44 F N 2.614 122.609 119.950 0.075 0.000 2.065 44 F HA -0.160 4.368 4.527 0.001 0.000 0.298 44 F C 1.886 177.710 175.800 0.039 0.000 1.112 44 F CA 1.468 59.509 58.000 0.068 0.000 1.212 44 F CB -0.520 38.549 39.000 0.115 0.000 0.975 44 F HN 0.077 nan 8.300 nan 0.000 0.476 45 L N 0.021 121.339 121.223 0.159 0.000 2.046 45 L HA -0.247 4.093 4.340 0.001 0.000 0.208 45 L C 2.513 179.351 176.870 -0.054 0.000 1.077 45 L CA 1.591 56.422 54.840 -0.014 0.000 0.747 45 L CB -0.942 41.234 42.059 0.196 0.000 0.896 45 L HN 0.275 nan 8.230 nan 0.000 0.432 46 Q N 0.097 119.915 119.800 0.029 0.000 2.364 46 Q HA -0.093 4.247 4.340 0.001 0.000 0.207 46 Q C 0.825 176.805 176.000 -0.034 0.000 0.970 46 Q CA 0.981 56.791 55.803 0.012 0.000 0.888 46 Q CB -0.335 28.433 28.738 0.050 0.000 0.951 46 Q HN 0.703 nan 8.270 nan 0.000 0.469 47 N N 1.535 120.185 118.700 -0.084 0.000 2.621 47 N HA 0.138 4.878 4.740 0.001 0.000 0.237 47 N C -2.259 173.146 175.510 -0.175 0.000 0.997 47 N CA -1.644 51.349 53.050 -0.095 0.000 0.918 47 N CB 0.338 38.791 38.487 -0.057 0.000 1.122 47 N HN -0.079 nan 8.380 nan 0.000 0.510 48 P HA -0.126 nan 4.420 nan 0.000 0.229 48 P C 1.129 178.366 177.300 -0.104 0.000 1.150 48 P CA 1.479 64.504 63.100 -0.125 0.000 0.765 48 P CB -0.104 31.560 31.700 -0.059 0.000 0.783 49 Q N -0.031 119.719 119.800 -0.084 0.000 2.329 49 Q HA 0.160 4.501 4.340 0.001 0.000 0.208 49 Q C 1.354 177.329 176.000 -0.040 0.000 0.934 49 Q CA 1.436 57.216 55.803 -0.038 0.000 0.951 49 Q CB -0.984 27.744 28.738 -0.017 0.000 1.017 49 Q HN 0.509 nan 8.270 nan 0.000 0.490 50 T N -6.410 108.053 114.554 -0.152 0.000 3.555 50 T HA -0.025 4.325 4.350 0.001 0.000 0.290 50 T C 1.980 176.281 174.700 -0.666 0.000 0.893 50 T CA 0.794 62.781 62.100 -0.188 0.000 1.029 50 T CB -0.907 67.905 68.868 -0.093 0.000 1.188 50 T HN 0.699 nan 8.240 nan 0.000 0.526 51 S N 1.224 116.311 115.700 -1.022 0.000 2.522 51 S HA 0.297 4.767 4.470 0.001 0.000 0.227 51 S C 0.611 175.033 174.600 -0.297 0.000 0.986 51 S CA -0.378 57.143 58.200 -1.132 0.000 0.929 51 S CB -0.511 62.195 63.200 -0.824 0.000 0.769 51 S HN 0.524 nan 8.310 nan 0.000 0.529 52 L N 2.329 123.464 121.223 -0.147 0.000 2.326 52 L HA 0.500 4.840 4.340 0.001 0.000 0.278 52 L C -0.665 176.260 176.870 0.092 0.000 1.092 52 L CA -0.572 54.272 54.840 0.005 0.000 0.810 52 L CB 0.857 42.918 42.059 0.004 0.000 1.153 52 L HN 0.409 nan 8.230 nan 0.000 0.439 53 c N 2.787 121.447 118.600 0.099 0.000 2.454 53 c HA 0.380 4.951 4.570 0.001 0.000 0.336 53 c C 1.394 175.484 174.090 0.000 0.000 1.189 53 c CA -1.048 55.323 56.329 0.070 0.000 1.877 53 c CB 0.710 43.210 42.510 -0.017 0.000 2.348 53 c HN 0.952 nan 8.230 nan 0.000 0.508 54 F N 1.459 121.464 119.950 0.092 0.000 2.161 54 F HA -0.113 4.414 4.527 0.001 0.000 0.300 54 F C 1.923 177.743 175.800 0.034 0.000 1.089 54 F CA 1.488 59.527 58.000 0.064 0.000 1.282 54 F CB -1.345 37.701 39.000 0.077 0.000 1.010 54 F HN 0.537 nan 8.300 nan 0.000 0.485 55 S N -0.271 114.949 115.700 -0.799 0.000 2.881 55 S HA 0.033 4.503 4.470 0.001 0.000 0.228 55 S C 0.787 175.318 174.600 -0.116 0.000 0.965 55 S CA 0.235 58.206 58.200 -0.382 0.000 0.998 55 S CB -0.983 61.919 63.200 -0.496 0.000 0.795 55 S HN 0.674 nan 8.310 nan 0.000 0.518 56 E N 0.913 121.079 120.200 -0.056 0.000 2.548 56 E HA 0.088 4.438 4.350 0.001 0.000 0.206 56 E C 1.003 177.615 176.600 0.020 0.000 1.005 56 E CA 0.273 56.671 56.400 -0.003 0.000 0.951 56 E CB 0.447 30.151 29.700 0.008 0.000 1.035 56 E HN 0.738 nan 8.360 nan 0.000 0.470 57 S N 0.715 116.435 115.700 0.032 0.000 2.486 57 S HA 0.060 4.531 4.470 0.001 0.000 0.220 57 S C 1.248 175.865 174.600 0.029 0.000 1.011 57 S CA -0.332 57.889 58.200 0.036 0.000 0.921 57 S CB -0.328 62.901 63.200 0.049 0.000 0.785 57 S HN 0.258 nan 8.310 nan 0.000 0.517 58 I N 1.758 122.350 120.570 0.036 0.000 2.256 58 I HA 0.358 4.528 4.170 0.001 0.000 0.294 58 I C -2.619 173.503 176.117 0.010 0.000 1.127 58 I CA -2.312 59.004 61.300 0.027 0.000 1.247 58 I CB -0.048 37.985 38.000 0.055 0.000 1.460 58 I HN -0.123 nan 8.210 nan 0.000 0.511 59 P HA -0.051 nan 4.420 nan 0.000 0.247 59 P C 0.327 177.600 177.300 -0.044 0.000 1.141 59 P CA 0.624 63.711 63.100 -0.021 0.000 0.858 59 P CB -0.027 31.653 31.700 -0.033 0.000 0.804 60 T N 2.284 116.835 114.554 -0.006 0.000 2.912 60 T HA 0.668 5.019 4.350 0.001 0.000 0.280 60 T C -2.373 172.340 174.700 0.022 0.000 0.989 60 T CA -1.979 60.124 62.100 0.005 0.000 0.995 60 T CB 0.666 69.634 68.868 0.166 0.000 1.077 60 T HN 0.078 nan 8.240 nan 0.000 0.531 61 P HA 0.419 nan 4.420 nan 0.000 0.279 61 P C -0.107 177.270 177.300 0.128 0.000 1.276 61 P CA -0.770 62.365 63.100 0.059 0.000 0.801 61 P CB 0.783 32.505 31.700 0.038 0.000 1.127 62 S N -1.785 113.963 115.700 0.079 0.000 3.031 62 S HA 0.318 4.788 4.470 0.001 0.000 0.253 62 S C -0.387 174.237 174.600 0.040 0.000 0.996 62 S CA -0.478 57.758 58.200 0.060 0.000 1.098 62 S CB -1.254 61.969 63.200 0.039 0.000 1.042 62 S HN 0.702 nan 8.310 nan 0.000 0.593 63 N N -0.497 118.231 118.700 0.047 0.000 3.340 63 N HA 0.316 5.056 4.740 0.001 0.000 0.234 63 N C 0.050 175.581 175.510 0.035 0.000 1.196 63 N CA -1.149 51.918 53.050 0.029 0.000 0.958 63 N CB 0.827 39.325 38.487 0.018 0.000 1.608 63 N HN -0.081 nan 8.380 nan 0.000 0.515 64 R N 0.876 121.389 120.500 0.022 0.000 2.222 64 R HA -0.365 3.975 4.340 0.001 0.000 0.235 64 R C 1.402 177.716 176.300 0.023 0.000 1.112 64 R CA 2.707 58.820 56.100 0.021 0.000 0.897 64 R CB -0.598 29.705 30.300 0.006 0.000 0.882 64 R HN 0.893 nan 8.270 nan 0.000 0.429 65 E N 0.140 120.348 120.200 0.013 0.000 2.068 65 E HA -0.279 4.071 4.350 0.001 0.000 0.207 65 E C 1.841 178.447 176.600 0.010 0.000 1.032 65 E CA 2.297 58.702 56.400 0.009 0.000 0.839 65 E CB -0.204 29.499 29.700 0.005 0.000 0.758 65 E HN 0.554 nan 8.360 nan 0.000 0.457 66 E N -0.754 119.454 120.200 0.013 0.000 2.118 66 E HA -0.154 4.196 4.350 0.001 0.000 0.195 66 E C 2.112 178.714 176.600 0.004 0.000 0.992 66 E CA 1.612 58.016 56.400 0.006 0.000 0.804 66 E CB -0.097 29.608 29.700 0.009 0.000 0.741 66 E HN 0.337 nan 8.360 nan 0.000 0.458 67 T N 1.280 115.853 114.554 0.031 0.000 2.904 67 T HA -0.077 4.274 4.350 0.001 0.000 0.267 67 T C 1.332 176.045 174.700 0.021 0.000 1.059 67 T CA 0.710 62.838 62.100 0.046 0.000 1.137 67 T CB 0.056 69.021 68.868 0.161 0.000 0.879 67 T HN 0.109 nan 8.240 nan 0.000 0.467 68 Q N 1.538 121.349 119.800 0.018 0.000 2.239 68 Q HA 0.074 4.415 4.340 0.001 0.000 0.219 68 Q C 0.599 176.596 176.000 -0.005 0.000 0.901 68 Q CA 0.230 56.036 55.803 0.006 0.000 0.949 68 Q CB -0.081 28.660 28.738 0.004 0.000 1.038 68 Q HN 0.760 nan 8.270 nan 0.000 0.458 69 Q N -1.031 118.762 119.800 -0.012 0.000 2.074 69 Q HA 0.293 4.633 4.340 0.001 0.000 0.265 69 Q C -0.463 175.522 176.000 -0.025 0.000 0.855 69 Q CA -0.403 55.392 55.803 -0.014 0.000 1.083 69 Q CB 0.677 29.409 28.738 -0.011 0.000 1.260 69 Q HN -0.150 nan 8.270 nan 0.000 0.427 70 K N 2.155 122.533 120.400 -0.037 0.000 2.307 70 K HA 0.313 4.634 4.320 0.001 0.000 0.263 70 K C -0.083 176.497 176.600 -0.034 0.000 0.973 70 K CA -0.266 55.985 56.287 -0.061 0.000 0.846 70 K CB 1.994 34.417 32.500 -0.127 0.000 1.100 70 K HN 0.404 nan 8.250 nan 0.000 0.438 71 S N 2.316 118.011 115.700 -0.008 0.000 2.560 71 S HA 0.039 4.509 4.470 0.001 0.000 0.284 71 S C 1.189 175.811 174.600 0.035 0.000 1.327 71 S CA -0.279 57.938 58.200 0.028 0.000 1.055 71 S CB 0.646 63.888 63.200 0.069 0.000 0.868 71 S HN 0.480 nan 8.310 nan 0.000 0.506 72 N N 1.511 120.239 118.700 0.046 0.000 2.049 72 N HA -0.145 4.595 4.740 0.001 0.000 0.198 72 N C 1.659 177.224 175.510 0.092 0.000 1.030 72 N CA 1.549 54.636 53.050 0.062 0.000 0.870 72 N CB -0.590 37.940 38.487 0.072 0.000 1.045 72 N HN 0.536 nan 8.380 nan 0.000 0.434 73 L N 1.731 123.037 121.223 0.139 0.000 1.978 73 L HA -0.202 4.139 4.340 0.001 0.000 0.218 73 L C 2.390 179.402 176.870 0.237 0.000 1.075 73 L CA 1.633 56.612 54.840 0.233 0.000 0.767 73 L CB -1.533 40.715 42.059 0.315 0.000 0.890 73 L HN 0.277 nan 8.230 nan 0.000 0.434 74 E N -0.180 120.131 120.200 0.185 0.000 2.055 74 E HA -0.264 4.087 4.350 0.001 0.000 0.209 74 E C 2.398 178.884 176.600 -0.189 0.000 1.036 74 E CA 1.748 58.056 56.400 -0.153 0.000 0.849 74 E CB -0.237 29.370 29.700 -0.155 0.000 0.767 74 E HN 0.355 nan 8.360 nan 0.000 0.461 75 L N 0.179 121.313 121.223 -0.148 0.000 2.051 75 L HA -0.258 4.082 4.340 0.001 0.000 0.214 75 L C 2.519 179.340 176.870 -0.081 0.000 1.076 75 L CA 1.127 55.847 54.840 -0.200 0.000 0.758 75 L CB -0.430 41.569 42.059 -0.100 0.000 0.890 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 L N -0.824 120.409 121.223 0.015 0.000 2.376 76 L HA -0.135 4.205 4.340 0.001 0.000 0.219 76 L C 2.621 179.522 176.870 0.052 0.000 1.133 76 L CA 0.253 55.133 54.840 0.067 0.000 0.816 76 L CB -0.306 41.818 42.059 0.108 0.000 0.933 76 L HN 0.223 nan 8.230 nan 0.000 0.449 77 R N 1.115 121.617 120.500 0.004 0.000 2.075 77 R HA -0.039 4.301 4.340 0.001 0.000 0.226 77 R C 2.031 178.304 176.300 -0.044 0.000 1.114 77 R CA 1.414 57.510 56.100 -0.007 0.000 0.972 77 R CB -0.461 29.749 30.300 -0.150 0.000 0.869 77 R HN 0.184 nan 8.270 nan 0.000 0.437 78 I N 0.515 121.015 120.570 -0.116 0.000 2.208 78 I HA -0.283 3.888 4.170 0.001 0.000 0.245 78 I C 1.832 177.976 176.117 0.044 0.000 1.097 78 I CA 1.787 63.038 61.300 -0.082 0.000 1.363 78 I CB -0.264 37.607 38.000 -0.214 0.000 1.051 78 I HN 0.154 nan 8.210 nan 0.000 0.413 79 S N 0.813 116.563 115.700 0.083 0.000 2.402 79 S HA -0.122 4.348 4.470 0.001 0.000 0.229 79 S C 1.862 176.523 174.600 0.103 0.000 1.021 79 S CA 0.802 59.087 58.200 0.141 0.000 0.974 79 S CB -0.414 62.882 63.200 0.160 0.000 0.800 79 S HN 0.319 nan 8.310 nan 0.000 0.484 80 L N 2.219 123.488 121.223 0.077 0.000 2.017 80 L HA 0.032 4.372 4.340 0.001 0.000 0.208 80 L C 1.977 178.889 176.870 0.071 0.000 1.073 80 L CA 1.595 56.473 54.840 0.063 0.000 0.745 80 L CB -0.846 41.247 42.059 0.056 0.000 0.894 80 L HN 0.258 nan 8.230 nan 0.000 0.432 81 L N -1.105 120.168 121.223 0.084 0.000 1.989 81 L HA -0.259 4.081 4.340 0.001 0.000 0.211 81 L C 2.611 179.588 176.870 0.177 0.000 1.071 81 L CA 1.578 56.492 54.840 0.122 0.000 0.749 81 L CB -0.702 41.430 42.059 0.121 0.000 0.890 81 L HN 0.311 nan 8.230 nan 0.000 0.431 82 L N -0.584 120.749 121.223 0.184 0.000 2.081 82 L HA -0.275 4.065 4.340 0.001 0.000 0.212 82 L C 2.590 179.661 176.870 0.336 0.000 1.080 82 L CA 1.034 56.029 54.840 0.258 0.000 0.754 82 L CB -0.511 41.676 42.059 0.213 0.000 0.893 82 L HN 0.284 nan 8.230 nan 0.000 0.433 83 I N -0.218 120.487 120.570 0.225 0.000 2.252 83 I HA -0.258 3.912 4.170 0.001 0.000 0.245 83 I C 2.599 178.833 176.117 0.195 0.000 1.102 83 I CA 1.570 62.995 61.300 0.208 0.000 1.385 83 I CB -0.964 37.103 38.000 0.111 0.000 1.064 83 I HN 0.438 nan 8.210 nan 0.000 0.414 84 Q N 0.009 119.867 119.800 0.096 0.000 2.119 84 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 84 Q C 2.386 178.420 176.000 0.057 0.000 0.972 84 Q CA 1.616 57.376 55.803 -0.071 0.000 0.847 84 Q CB -0.143 28.399 28.738 -0.327 0.000 0.903 84 Q HN 0.402 nan 8.270 nan 0.000 0.433 85 S N 0.590 116.468 115.700 0.298 0.000 2.359 85 S HA -0.167 4.303 4.470 0.001 0.000 0.224 85 S C 1.066 175.819 174.600 0.254 0.000 1.035 85 S CA 1.155 59.625 58.200 0.450 0.000 1.018 85 S CB -0.358 63.087 63.200 0.408 0.000 0.876 85 S HN 0.478 nan 8.310 nan 0.000 0.448 86 W N 1.763 123.259 121.300 0.327 0.000 3.204 86 W HA 0.304 4.965 4.660 0.001 0.000 0.249 86 W C 1.528 178.132 176.519 0.140 0.000 1.322 86 W CA -0.285 57.211 57.345 0.252 0.000 1.593 86 W CB -0.431 29.192 29.460 0.272 0.000 1.122 86 W HN 0.238 nan 8.180 nan 0.000 0.710 87 L N -0.127 121.260 121.223 0.273 0.000 2.027 87 L HA -0.198 4.142 4.340 0.001 0.000 0.206 87 L C 2.489 179.430 176.870 0.119 0.000 1.074 87 L CA 1.850 56.841 54.840 0.251 0.000 0.745 87 L CB -0.524 41.650 42.059 0.192 0.000 0.898 87 L HN 0.098 nan 8.230 nan 0.000 0.433 88 E N 0.042 120.248 120.200 0.010 0.000 2.024 88 E HA -0.137 4.213 4.350 0.001 0.000 0.190 88 E C -0.587 175.787 176.600 -0.376 0.000 0.974 88 E CA 0.509 56.811 56.400 -0.163 0.000 0.810 88 E CB -0.630 29.011 29.700 -0.099 0.000 0.775 88 E HN 0.119 nan 8.360 nan 0.000 0.453 89 P HA -0.271 nan 4.420 nan 0.000 0.222 89 P C 1.606 178.617 177.300 -0.483 0.000 1.157 89 P CA 2.621 65.397 63.100 -0.539 0.000 0.905 89 P CB -0.338 31.010 31.700 -0.587 0.000 0.792 90 V N -2.374 117.477 119.914 -0.105 0.000 2.527 90 V HA -0.358 3.763 4.120 0.001 0.000 0.255 90 V C 2.202 178.211 176.094 -0.141 0.000 1.081 90 V CA 1.859 64.149 62.300 -0.017 0.000 1.092 90 V CB -1.896 29.954 31.823 0.045 0.000 0.673 90 V HN 0.182 nan 8.190 nan 0.000 0.470 91 Q N -0.031 119.523 119.800 -0.411 0.000 2.082 91 Q HA -0.215 4.125 4.340 0.001 0.000 0.211 91 Q C 2.121 177.982 176.000 -0.231 0.000 1.002 91 Q CA 2.577 58.133 55.803 -0.412 0.000 0.868 91 Q CB -0.385 27.978 28.738 -0.624 0.000 0.931 91 Q HN 0.729 nan 8.270 nan 0.000 0.414 92 F N 0.666 120.645 119.950 0.049 0.000 1.997 92 F HA -0.210 4.317 4.527 0.001 0.000 0.296 92 F C 2.308 178.131 175.800 0.038 0.000 1.160 92 F CA 0.970 59.000 58.000 0.050 0.000 1.176 92 F CB -1.363 37.679 39.000 0.071 0.000 0.964 92 F HN 0.018 nan 8.300 nan 0.000 0.484 93 L N 0.020 121.342 121.223 0.164 0.000 2.256 93 L HA -0.381 3.959 4.340 0.001 0.000 0.218 93 L C 2.771 179.654 176.870 0.022 0.000 1.089 93 L CA 1.600 56.411 54.840 -0.047 0.000 0.777 93 L CB -1.774 40.125 42.059 -0.267 0.000 0.890 93 L HN 0.354 nan 8.230 nan 0.000 0.439 94 R N 1.182 121.802 120.500 0.201 0.000 2.293 94 R HA -0.394 3.946 4.340 0.001 0.000 0.245 94 R C 2.475 178.896 176.300 0.202 0.000 1.105 94 R CA 3.195 59.438 56.100 0.237 0.000 0.916 94 R CB -2.340 28.045 30.300 0.142 0.000 0.963 94 R HN 0.741 nan 8.270 nan 0.000 0.429 95 S N 0.091 115.867 115.700 0.127 0.000 2.348 95 S HA -0.154 4.317 4.470 0.001 0.000 0.221 95 S C 2.264 176.923 174.600 0.100 0.000 1.033 95 S CA 1.942 60.206 58.200 0.106 0.000 1.010 95 S CB -0.872 62.377 63.200 0.082 0.000 0.891 95 S HN 0.667 nan 8.310 nan 0.000 0.442 96 V N 1.620 121.554 119.914 0.033 0.000 2.250 96 V HA -0.253 3.868 4.120 0.001 0.000 0.253 96 V C 2.381 178.494 176.094 0.032 0.000 1.065 96 V CA 2.396 64.682 62.300 -0.022 0.000 1.039 96 V CB -1.432 30.275 31.823 -0.192 0.000 0.647 96 V HN 0.388 nan 8.190 nan 0.000 0.446 97 F N 0.935 120.940 119.950 0.092 0.000 2.046 97 F HA -0.035 4.492 4.527 0.001 0.000 0.297 97 F C 2.270 178.117 175.800 0.079 0.000 1.123 97 F CA 1.266 59.319 58.000 0.088 0.000 1.199 97 F CB -1.136 37.910 39.000 0.077 0.000 0.972 97 F HN 0.124 nan 8.300 nan 0.000 0.474 98 A N -0.857 122.132 122.820 0.281 0.000 2.324 98 A HA 0.103 4.424 4.320 0.001 0.000 0.240 98 A C 1.128 178.792 177.584 0.132 0.000 1.347 98 A CA 0.813 52.952 52.037 0.171 0.000 1.036 98 A CB -1.138 17.944 19.000 0.138 0.000 0.917 98 A HN 0.467 nan 8.150 nan 0.000 0.519 99 N N -2.019 116.764 118.700 0.139 0.000 2.011 99 N HA 0.055 4.795 4.740 0.001 0.000 0.228 99 N C 0.617 176.197 175.510 0.116 0.000 1.378 99 N CA 0.641 53.758 53.050 0.110 0.000 0.852 99 N CB 0.500 39.048 38.487 0.101 0.000 1.111 99 N HN 0.245 nan 8.380 nan 0.000 0.497 100 S N -0.411 115.374 115.700 0.141 0.000 2.546 100 S HA 0.357 4.828 4.470 0.001 0.000 0.265 100 S C 0.059 174.727 174.600 0.113 0.000 1.190 100 S CA -0.210 58.074 58.200 0.141 0.000 1.014 100 S CB 0.360 63.673 63.200 0.189 0.000 1.087 100 S HN 0.137 nan 8.310 nan 0.000 0.525 101 L N 1.791 123.076 121.223 0.103 0.000 3.393 101 L HA 0.534 4.874 4.340 0.001 0.000 0.319 101 L C -1.323 175.594 176.870 0.078 0.000 1.309 101 L CA -0.000 54.886 54.840 0.078 0.000 0.962 101 L CB 0.435 42.528 42.059 0.057 0.000 1.391 101 L HN 0.350 nan 8.230 nan 0.000 0.607 102 V N 0.606 120.580 119.914 0.100 0.000 2.370 102 V HA 0.375 4.495 4.120 0.001 0.000 0.283 102 V C 0.650 176.791 176.094 0.078 0.000 1.023 102 V CA -0.185 62.171 62.300 0.093 0.000 0.857 102 V CB 0.504 32.401 31.823 0.123 0.000 0.985 102 V HN 0.289 nan 8.190 nan 0.000 0.443 103 Y N 2.077 122.412 120.300 0.058 0.000 2.733 103 Y HA 0.472 5.022 4.550 0.001 0.000 0.359 103 Y C 1.390 177.312 175.900 0.037 0.000 1.242 103 Y CA 0.132 58.258 58.100 0.045 0.000 1.715 103 Y CB -0.135 38.346 38.460 0.036 0.000 1.365 103 Y HN 1.337 nan 8.280 nan 0.000 0.488 104 G N 0.438 109.258 108.800 0.034 0.000 2.425 104 G HA2 0.328 4.288 3.960 0.001 0.000 0.177 104 G HA3 0.328 4.288 3.960 0.001 0.000 0.177 104 G C 0.433 175.324 174.900 -0.015 0.000 0.999 104 G CA -0.218 44.887 45.100 0.009 0.000 0.723 104 G HN 2.126 nan 8.290 nan 0.000 0.491 105 A N 0.530 123.371 122.820 0.036 0.000 2.354 105 A HA 0.834 5.154 4.320 0.001 0.000 0.281 105 A C 0.467 178.085 177.584 0.057 0.000 1.174 105 A CA 0.779 52.852 52.037 0.059 0.000 0.828 105 A CB 0.560 19.722 19.000 0.271 0.000 1.099 105 A HN 1.893 nan 8.150 nan 0.000 0.516 106 S N 1.862 117.508 115.700 -0.091 0.000 2.604 106 S HA 0.235 4.705 4.470 0.001 0.000 0.296 106 S C 0.377 174.930 174.600 -0.080 0.000 1.097 106 S CA 0.027 58.233 58.200 0.011 0.000 0.883 106 S CB 0.606 63.815 63.200 0.015 0.000 1.081 106 S HN 0.823 nan 8.310 nan 0.000 0.448 107 D N 3.709 124.162 120.400 0.088 0.000 2.106 107 D HA -0.166 4.475 4.640 0.001 0.000 0.191 107 D C 1.744 178.065 176.300 0.036 0.000 0.997 107 D CA 2.211 56.263 54.000 0.088 0.000 0.834 107 D CB -1.039 39.828 40.800 0.113 0.000 0.956 107 D HN 0.508 nan 8.370 nan 0.000 0.448 108 S N 1.570 117.299 115.700 0.048 0.000 2.354 108 S HA -0.248 4.222 4.470 0.001 0.000 0.219 108 S C 1.803 176.441 174.600 0.064 0.000 1.035 108 S CA 1.184 59.432 58.200 0.080 0.000 1.037 108 S CB -0.945 62.292 63.200 0.062 0.000 0.956 108 S HN 0.357 nan 8.310 nan 0.000 0.428 109 N N 1.600 120.306 118.700 0.010 0.000 2.144 109 N HA -0.178 4.562 4.740 0.001 0.000 0.195 109 N C 1.627 177.114 175.510 -0.039 0.000 1.006 109 N CA 1.903 54.941 53.050 -0.020 0.000 0.880 109 N CB -0.462 38.000 38.487 -0.042 0.000 1.018 109 N HN 0.341 nan 8.380 nan 0.000 0.443 110 V N 0.152 120.021 119.914 -0.075 0.000 2.407 110 V HA -0.142 3.978 4.120 0.001 0.000 0.245 110 V C 2.085 178.215 176.094 0.060 0.000 1.041 110 V CA 1.311 63.572 62.300 -0.064 0.000 1.040 110 V CB -0.896 30.788 31.823 -0.231 0.000 0.671 110 V HN 0.302 nan 8.190 nan 0.000 0.455 111 Y N 1.801 122.077 120.300 -0.041 0.000 2.097 111 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 111 Y C 2.398 178.297 175.900 -0.002 0.000 1.152 111 Y CA 1.891 59.984 58.100 -0.010 0.000 1.136 111 Y CB -0.607 37.843 38.460 -0.016 0.000 0.975 111 Y HN 0.342 nan 8.280 nan 0.000 0.498 112 D N -0.031 120.318 120.400 -0.085 0.000 2.123 112 D HA -0.187 4.453 4.640 0.001 0.000 0.196 112 D C 2.215 178.426 176.300 -0.147 0.000 0.992 112 D CA 1.441 55.329 54.000 -0.187 0.000 0.833 112 D CB -0.387 40.374 40.800 -0.065 0.000 0.954 112 D HN 0.343 nan 8.370 nan 0.000 0.455 113 L N 0.401 121.581 121.223 -0.071 0.000 2.261 113 L HA -0.133 4.207 4.340 0.001 0.000 0.216 113 L C 2.322 179.167 176.870 -0.042 0.000 1.114 113 L CA 0.882 55.695 54.840 -0.046 0.000 0.777 113 L CB -0.164 41.882 42.059 -0.022 0.000 0.910 113 L HN 0.025 nan 8.230 nan 0.000 0.440 114 L N -1.989 119.201 121.223 -0.056 0.000 2.298 114 L HA -0.023 4.317 4.340 0.001 0.000 0.209 114 L C 2.384 179.188 176.870 -0.109 0.000 1.084 114 L CA 0.388 55.214 54.840 -0.024 0.000 0.816 114 L CB -0.359 41.744 42.059 0.073 0.000 0.967 114 L HN -0.002 nan 8.230 nan 0.000 0.460 115 K N 0.033 120.275 120.400 -0.264 0.000 2.155 115 K HA -0.155 4.166 4.320 0.001 0.000 0.203 115 K C 1.548 178.056 176.600 -0.153 0.000 1.052 115 K CA 1.085 57.207 56.287 -0.274 0.000 0.948 115 K CB -0.150 32.064 32.500 -0.478 0.000 0.728 115 K HN 0.213 nan 8.250 nan 0.000 0.448 116 D N 1.053 121.376 120.400 -0.128 0.000 2.081 116 D HA -0.179 4.461 4.640 0.001 0.000 0.194 116 D C 1.920 178.187 176.300 -0.055 0.000 0.986 116 D CA 0.995 54.947 54.000 -0.080 0.000 0.837 116 D CB -0.251 40.510 40.800 -0.066 0.000 0.985 116 D HN 0.024 nan 8.370 nan 0.000 0.448 117 L N 0.978 122.177 121.223 -0.040 0.000 2.129 117 L HA -0.126 4.214 4.340 0.001 0.000 0.212 117 L C 2.171 179.032 176.870 -0.015 0.000 1.087 117 L CA 1.977 56.806 54.840 -0.018 0.000 0.757 117 L CB -0.689 41.368 42.059 -0.002 0.000 0.896 117 L HN 0.209 nan 8.230 nan 0.000 0.434 118 E N -0.323 119.861 120.200 -0.027 0.000 2.017 118 E HA -0.276 4.075 4.350 0.001 0.000 0.193 118 E C 1.995 178.579 176.600 -0.027 0.000 0.997 118 E CA 1.739 58.126 56.400 -0.023 0.000 0.804 118 E CB -0.216 29.459 29.700 -0.042 0.000 0.757 118 E HN 0.675 nan 8.360 nan 0.000 0.448 119 E N 0.041 120.216 120.200 -0.042 0.000 2.085 119 E HA -0.214 4.137 4.350 0.001 0.000 0.194 119 E C 2.312 178.890 176.600 -0.038 0.000 0.994 119 E CA 0.832 57.209 56.400 -0.039 0.000 0.801 119 E CB -0.047 29.626 29.700 -0.045 0.000 0.743 119 E HN 0.199 nan 8.360 nan 0.000 0.453 120 R N 0.415 120.891 120.500 -0.039 0.000 2.096 120 R HA -0.176 4.165 4.340 0.001 0.000 0.240 120 R C 2.394 178.665 176.300 -0.049 0.000 1.139 120 R CA 1.214 57.285 56.100 -0.048 0.000 0.952 120 R CB -0.713 29.563 30.300 -0.039 0.000 0.854 120 R HN 0.308 nan 8.270 nan 0.000 0.436 121 I N 0.924 121.482 120.570 -0.020 0.000 2.179 121 I HA -0.287 3.884 4.170 0.001 0.000 0.242 121 I C 2.632 178.746 176.117 -0.004 0.000 1.088 121 I CA 1.315 62.615 61.300 -0.000 0.000 1.357 121 I CB -0.414 37.606 38.000 0.033 0.000 1.051 121 I HN 0.182 nan 8.210 nan 0.000 0.409 122 Q N 0.265 120.062 119.800 -0.004 0.000 2.112 122 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 122 Q C 2.226 178.215 176.000 -0.018 0.000 0.987 122 Q CA 2.552 58.354 55.803 -0.002 0.000 0.858 122 Q CB -0.204 28.530 28.738 -0.007 0.000 0.905 122 Q HN 0.498 nan 8.270 nan 0.000 0.420 123 T N 0.775 115.306 114.554 -0.038 0.000 2.708 123 T HA -0.137 4.213 4.350 0.001 0.000 0.266 123 T C 1.731 176.388 174.700 -0.072 0.000 1.037 123 T CA 1.104 63.171 62.100 -0.055 0.000 1.146 123 T CB -0.215 68.612 68.868 -0.068 0.000 0.865 123 T HN 0.183 nan 8.240 nan 0.000 0.435 124 L N 0.174 121.339 121.223 -0.097 0.000 2.141 124 L HA -0.009 4.332 4.340 0.001 0.000 0.209 124 L C 2.662 179.511 176.870 -0.036 0.000 1.094 124 L CA 1.012 55.776 54.840 -0.126 0.000 0.763 124 L CB -0.542 41.397 42.059 -0.200 0.000 0.908 124 L HN 0.282 nan 8.230 nan 0.000 0.437 125 M N -0.770 118.828 119.600 -0.004 0.000 2.117 125 M HA -0.141 4.339 4.480 0.001 0.000 0.262 125 M C 2.331 178.635 176.300 0.007 0.000 1.065 125 M CA 1.913 57.229 55.300 0.027 0.000 1.114 125 M CB -0.834 31.792 32.600 0.043 0.000 1.361 125 M HN 0.398 nan 8.290 nan 0.000 0.408 126 G N 0.332 109.126 108.800 -0.011 0.000 2.421 126 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 126 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 126 G C 1.697 176.586 174.900 -0.019 0.000 1.171 126 G CA 0.469 45.559 45.100 -0.017 0.000 0.775 126 G HN 0.289 nan 8.290 nan 0.000 0.543 127 R N -0.247 120.236 120.500 -0.029 0.000 2.052 127 R HA 0.161 4.501 4.340 0.001 0.000 0.224 127 R C 2.168 178.464 176.300 -0.005 0.000 1.165 127 R CA 0.162 56.245 56.100 -0.028 0.000 0.939 127 R CB -1.346 28.921 30.300 -0.055 0.000 0.834 127 R HN 0.263 nan 8.270 nan 0.000 0.435 128 L N 3.420 124.643 121.223 0.001 0.000 2.786 128 L HA -0.009 4.332 4.340 0.001 0.000 0.250 128 L C 0.479 177.389 176.870 0.066 0.000 1.151 128 L CA 0.658 55.535 54.840 0.062 0.000 0.910 128 L CB -0.944 41.193 42.059 0.130 0.000 1.082 128 L HN 0.290 nan 8.230 nan 0.000 0.433 129 E N 1.234 121.455 120.200 0.034 0.000 1.909 129 E HA -0.135 4.215 4.350 0.001 0.000 0.253 129 E C -0.687 175.930 176.600 0.027 0.000 1.268 129 E CA 0.036 56.452 56.400 0.027 0.000 0.999 129 E CB -0.188 29.513 29.700 0.002 0.000 1.072 129 E HN 0.174 nan 8.360 nan 0.000 0.428 130 D N 3.151 123.577 120.400 0.044 0.000 2.551 130 D HA 0.249 4.889 4.640 0.001 0.000 0.223 130 D C 1.124 177.439 176.300 0.024 0.000 1.144 130 D CA 0.601 54.623 54.000 0.036 0.000 1.025 130 D CB 0.012 40.840 40.800 0.047 0.000 1.085 130 D HN 0.814 nan 8.370 nan 0.000 0.506 131 G N 2.021 110.827 108.800 0.011 0.000 5.260 131 G HA2 -0.400 3.561 3.960 0.001 0.000 0.276 131 G HA3 -0.400 3.561 3.960 0.001 0.000 0.276 131 G C 0.923 175.821 174.900 -0.004 0.000 1.357 131 G CA 0.517 45.619 45.100 0.002 0.000 1.008 131 G HN 1.398 nan 8.290 nan 0.000 0.777 132 S N 3.206 118.914 115.700 0.013 0.000 4.607 132 S HA 0.094 4.564 4.470 0.001 0.000 0.553 132 S C -1.840 172.747 174.600 -0.023 0.000 0.985 132 S CA 0.712 58.928 58.200 0.027 0.000 1.016 132 S CB -0.128 63.120 63.200 0.079 0.000 1.258 132 S HN 0.584 nan 8.310 nan 0.000 0.434 133 P HA 0.070 nan 4.420 nan 0.000 0.256 133 P C 0.144 177.295 177.300 -0.249 0.000 1.189 133 P CA 0.105 63.155 63.100 -0.084 0.000 0.808 133 P CB 0.149 31.836 31.700 -0.021 0.000 0.793 134 R N 1.147 121.394 120.500 -0.423 0.000 2.514 134 R HA 0.024 4.364 4.340 0.001 0.000 0.216 134 R C 0.594 176.479 176.300 -0.693 0.000 1.295 134 R CA 0.395 55.964 56.100 -0.885 0.000 1.246 134 R CB -0.371 29.608 30.300 -0.535 0.000 1.057 134 R HN 0.350 nan 8.270 nan 0.000 0.490 135 T N -0.262 114.087 114.554 -0.342 0.000 2.934 135 T HA 0.579 4.930 4.350 0.001 0.000 0.328 135 T C -0.369 174.406 174.700 0.125 0.000 1.068 135 T CA -0.449 61.604 62.100 -0.079 0.000 1.018 135 T CB 1.117 69.952 68.868 -0.055 0.000 1.009 135 T HN 0.421 nan 8.240 nan 0.000 0.471 136 G N 1.741 110.713 108.800 0.288 0.000 2.550 136 G HA2 0.518 4.478 3.960 0.001 0.000 0.293 136 G HA3 0.518 4.478 3.960 0.001 0.000 0.293 136 G C 0.251 175.275 174.900 0.208 0.000 1.402 136 G CA 0.293 45.562 45.100 0.282 0.000 0.784 136 G HN 0.686 nan 8.290 nan 0.000 0.482 137 Q N -0.656 119.200 119.800 0.094 0.000 2.049 137 Q HA 0.080 4.421 4.340 0.001 0.000 0.198 137 Q C 2.553 178.563 176.000 0.016 0.000 0.971 137 Q CA 2.259 58.091 55.803 0.049 0.000 0.833 137 Q CB -0.588 28.160 28.738 0.017 0.000 0.896 137 Q HN 1.233 nan 8.270 nan 0.000 0.434 138 I N -0.565 119.955 120.570 -0.083 0.000 2.454 138 I HA -0.090 4.080 4.170 0.001 0.000 0.254 138 I C 1.814 177.843 176.117 -0.147 0.000 1.156 138 I CA 1.093 62.291 61.300 -0.170 0.000 1.433 138 I CB -0.371 37.430 38.000 -0.331 0.000 1.082 138 I HN 0.317 nan 8.210 nan 0.000 0.432 139 F N 1.435 121.390 119.950 0.007 0.000 2.325 139 F HA 0.068 4.595 4.527 0.001 0.000 0.299 139 F C 2.528 178.339 175.800 0.019 0.000 1.090 139 F CA 1.530 59.537 58.000 0.011 0.000 1.392 139 F CB -1.090 37.913 39.000 0.004 0.000 1.053 139 F HN 0.171 nan 8.300 nan 0.000 0.521 140 K N 0.314 120.825 120.400 0.185 0.000 2.404 140 K HA 0.112 4.433 4.320 0.001 0.000 0.194 140 K C 0.687 177.338 176.600 0.086 0.000 1.023 140 K CA 0.153 56.511 56.287 0.118 0.000 1.094 140 K CB -0.628 31.926 32.500 0.090 0.000 0.841 140 K HN 0.435 nan 8.250 nan 0.000 0.523 141 Q N 1.472 121.318 119.800 0.076 0.000 2.271 141 Q HA 0.298 4.639 4.340 0.001 0.000 0.258 141 Q C 0.233 176.292 176.000 0.097 0.000 0.936 141 Q CA -0.344 55.498 55.803 0.065 0.000 0.909 141 Q CB 1.316 30.077 28.738 0.038 0.000 1.253 141 Q HN 0.436 nan 8.270 nan 0.000 0.440 142 T N 0.801 115.419 114.554 0.107 0.000 2.729 142 T HA 0.149 4.499 4.350 0.001 0.000 0.298 142 T C 0.621 175.458 174.700 0.229 0.000 1.013 142 T CA -0.140 62.075 62.100 0.191 0.000 0.957 142 T CB 0.023 68.978 68.868 0.145 0.000 1.130 142 T HN 0.588 nan 8.240 nan 0.000 0.526 143 Y N -0.108 120.228 120.300 0.060 0.000 2.904 143 Y HA 0.669 5.219 4.550 0.001 0.000 0.496 143 Y C 0.295 176.248 175.900 0.088 0.000 1.469 143 Y CA -1.699 56.448 58.100 0.077 0.000 2.106 143 Y CB -0.697 37.817 38.460 0.091 0.000 1.782 143 Y HN 0.659 nan 8.280 nan 0.000 0.670 144 S N -1.334 114.401 115.700 0.058 0.000 2.549 144 S HA 0.750 5.220 4.470 0.001 0.000 0.280 144 S C -0.452 174.104 174.600 -0.074 0.000 1.109 144 S CA -0.545 57.676 58.200 0.036 0.000 0.905 144 S CB 1.640 65.020 63.200 0.300 0.000 1.081 144 S HN 0.887 nan 8.310 nan 0.000 0.477 145 K N 0.782 121.095 120.400 -0.145 0.000 2.258 145 K HA 0.883 5.203 4.320 0.001 0.000 0.236 145 K C -1.431 174.970 176.600 -0.333 0.000 1.008 145 K CA -0.713 55.424 56.287 -0.250 0.000 0.869 145 K CB 0.969 33.345 32.500 -0.207 0.000 1.171 145 K HN 0.536 nan 8.250 nan 0.000 0.447 146 F N 1.230 120.846 119.950 -0.557 0.000 2.551 146 F HA 0.483 5.010 4.527 0.001 0.000 0.316 146 F C -0.508 175.160 175.800 -0.219 0.000 1.089 146 F CA -1.303 56.386 58.000 -0.518 0.000 0.915 146 F CB 2.057 40.619 39.000 -0.730 0.000 1.186 146 F HN 0.680 nan 8.300 nan 0.000 0.456 155 A N -0.331 122.517 122.820 0.046 0.000 2.011 155 A HA 0.270 4.591 4.320 0.001 0.000 0.204 155 A C 2.221 179.857 177.584 0.086 0.000 1.520 155 A CA 0.947 53.016 52.037 0.052 0.000 0.819 155 A CB -0.923 18.098 19.000 0.036 0.000 1.087 155 A HN 0.356 nan 8.150 nan 0.000 0.526 156 L N -0.257 121.016 121.223 0.083 0.000 2.054 156 L HA -0.259 4.082 4.340 0.001 0.000 0.220 156 L C 2.240 179.244 176.870 0.225 0.000 1.081 156 L CA 2.331 57.250 54.840 0.132 0.000 0.780 156 L CB -0.513 41.577 42.059 0.052 0.000 0.893 156 L HN 0.405 nan 8.230 nan 0.000 0.438 157 L N -0.616 120.701 121.223 0.158 0.000 1.993 157 L HA -0.189 4.152 4.340 0.001 0.000 0.206 157 L C 2.604 179.590 176.870 0.193 0.000 1.074 157 L CA 1.924 56.879 54.840 0.191 0.000 0.746 157 L CB -0.934 41.240 42.059 0.192 0.000 0.896 157 L HN 0.282 nan 8.230 nan 0.000 0.435 158 K N -0.201 120.300 120.400 0.170 0.000 2.066 158 K HA -0.307 4.014 4.320 0.001 0.000 0.221 158 K C 1.916 178.589 176.600 0.121 0.000 1.056 158 K CA 2.380 58.772 56.287 0.175 0.000 0.950 158 K CB -0.445 32.135 32.500 0.133 0.000 0.726 158 K HN 0.405 nan 8.250 nan 0.000 0.456 159 N N 0.059 118.784 118.700 0.042 0.000 2.025 159 N HA -0.202 4.538 4.740 0.001 0.000 0.194 159 N C 1.723 177.038 175.510 -0.324 0.000 1.044 159 N CA 1.540 54.525 53.050 -0.108 0.000 0.851 159 N CB -0.916 37.502 38.487 -0.115 0.000 1.036 159 N HN 0.363 nan 8.380 nan 0.000 0.422 160 Y N 1.386 121.294 120.300 -0.653 0.000 2.483 160 Y HA -0.047 4.504 4.550 0.001 0.000 0.291 160 Y C 2.085 177.819 175.900 -0.277 0.000 1.143 160 Y CA 1.311 58.942 58.100 -0.781 0.000 1.289 160 Y CB -0.506 37.648 38.460 -0.510 0.000 0.983 160 Y HN 0.038 nan 8.280 nan 0.000 0.556 161 G N 0.031 108.773 108.800 -0.096 0.000 2.395 161 G HA2 -0.181 3.779 3.960 0.001 0.000 0.214 161 G HA3 -0.181 3.779 3.960 0.001 0.000 0.214 161 G C 1.393 176.397 174.900 0.174 0.000 1.177 161 G CA 0.834 46.005 45.100 0.120 0.000 0.794 161 G HN 0.331 nan 8.290 nan 0.000 0.532 162 L N 0.229 121.526 121.223 0.123 0.000 1.994 162 L HA 0.040 4.380 4.340 0.001 0.000 0.208 162 L C 2.827 179.823 176.870 0.211 0.000 1.071 162 L CA 1.046 56.032 54.840 0.243 0.000 0.745 162 L CB -1.094 41.059 42.059 0.157 0.000 0.892 162 L HN 0.085 nan 8.230 nan 0.000 0.431 163 L N -1.799 119.421 121.223 -0.005 0.000 2.129 163 L HA -0.288 4.053 4.340 0.001 0.000 0.212 163 L C 2.377 179.290 176.870 0.072 0.000 1.087 163 L CA 1.621 56.470 54.840 0.014 0.000 0.757 163 L CB -1.098 40.901 42.059 -0.100 0.000 0.896 163 L HN 0.314 nan 8.230 nan 0.000 0.434 164 Y N -0.679 119.539 120.300 -0.136 0.000 2.145 164 Y HA -0.292 4.258 4.550 0.001 0.000 0.286 164 Y C 2.562 178.358 175.900 -0.173 0.000 1.145 164 Y CA 1.810 59.753 58.100 -0.262 0.000 1.148 164 Y CB -0.463 37.864 38.460 -0.222 0.000 0.981 164 Y HN 0.226 nan 8.280 nan 0.000 0.507 165 c N -0.664 117.960 118.600 0.040 0.000 2.475 165 c HA -0.056 4.514 4.570 0.001 0.000 0.279 165 c C 2.462 176.541 174.090 -0.018 0.000 1.322 165 c CA 0.137 56.502 56.329 0.060 0.000 1.734 165 c CB -1.829 40.874 42.510 0.321 0.000 2.005 165 c HN 0.649 nan 8.230 nan 0.000 0.495 166 F N 2.652 122.326 119.950 -0.460 0.000 2.025 166 F HA -0.145 4.382 4.527 0.000 0.000 0.297 166 F C 2.716 178.152 175.800 -0.607 0.000 1.132 166 F CA 1.825 59.135 58.000 -1.150 0.000 1.191 166 F CB -0.815 37.568 39.000 -1.029 0.000 0.963 166 F HN 0.053 nan 8.300 nan 0.000 0.481 167 R N 1.260 121.518 120.500 -0.404 0.000 2.103 167 R HA -0.229 4.111 4.340 0.001 0.000 0.242 167 R C 2.389 178.443 176.300 -0.410 0.000 1.142 167 R CA 2.045 57.907 56.100 -0.397 0.000 0.960 167 R CB -0.780 29.294 30.300 -0.378 0.000 0.858 167 R HN 0.405 nan 8.270 nan 0.000 0.439 168 K N 0.088 120.214 120.400 -0.457 0.000 2.009 168 K HA -0.176 4.145 4.320 0.001 0.000 0.210 168 K C 1.515 177.915 176.600 -0.333 0.000 1.049 168 K CA 2.103 58.143 56.287 -0.411 0.000 0.929 168 K CB -0.177 32.054 32.500 -0.449 0.000 0.714 168 K HN 0.108 nan 8.250 nan 0.000 0.440 169 D N 0.399 120.633 120.400 -0.277 0.000 2.117 169 D HA -0.139 4.501 4.640 0.001 0.000 0.198 169 D C 1.950 178.052 176.300 -0.329 0.000 0.982 169 D CA 1.043 54.921 54.000 -0.203 0.000 0.828 169 D CB -0.083 40.712 40.800 -0.008 0.000 0.967 169 D HN 0.225 nan 8.370 nan 0.000 0.464 170 M N 0.505 119.802 119.600 -0.504 0.000 2.358 170 M HA -0.125 4.355 4.480 0.001 0.000 0.264 170 M C 1.502 177.344 176.300 -0.764 0.000 1.064 170 M CA 1.017 55.969 55.300 -0.580 0.000 1.093 170 M CB -0.729 31.450 32.600 -0.702 0.000 1.401 170 M HN -0.023 nan 8.290 nan 0.000 0.440 171 D N 0.365 120.236 120.400 -0.881 0.000 2.162 171 D HA -0.079 4.561 4.640 0.001 0.000 0.203 171 D C 1.884 177.821 176.300 -0.605 0.000 0.967 171 D CA 1.140 54.577 54.000 -0.939 0.000 0.840 171 D CB 0.271 40.690 40.800 -0.634 0.000 0.972 171 D HN 0.261 nan 8.370 nan 0.000 0.482 172 K N -0.157 119.931 120.400 -0.520 0.000 2.002 172 K HA -0.100 4.220 4.320 0.001 0.000 0.209 172 K C 2.166 178.388 176.600 -0.631 0.000 1.048 172 K CA 1.058 56.957 56.287 -0.648 0.000 0.930 172 K CB -0.319 31.997 32.500 -0.307 0.000 0.714 172 K HN 0.006 nan 8.250 nan 0.000 0.438 173 V N 1.831 121.579 119.914 -0.276 0.000 2.219 173 V HA -0.298 3.823 4.120 0.001 0.000 0.248 173 V C 2.361 178.368 176.094 -0.146 0.000 1.053 173 V CA 2.062 64.304 62.300 -0.098 0.000 1.009 173 V CB -0.412 31.366 31.823 -0.076 0.000 0.636 173 V HN 0.442 nan 8.190 nan 0.000 0.445 174 E N -0.816 119.245 120.200 -0.232 0.000 2.209 174 E HA -0.228 4.122 4.350 0.001 0.000 0.196 174 E C 2.047 178.544 176.600 -0.171 0.000 0.993 174 E CA 1.745 58.044 56.400 -0.168 0.000 0.819 174 E CB -0.011 29.576 29.700 -0.189 0.000 0.745 174 E HN 0.655 nan 8.360 nan 0.000 0.477 175 T N -0.123 114.245 114.554 -0.310 0.000 3.009 175 T HA -0.010 4.340 4.350 0.001 0.000 0.258 175 T C 1.146 175.736 174.700 -0.184 0.000 1.063 175 T CA 0.420 62.340 62.100 -0.299 0.000 1.139 175 T CB -0.142 68.465 68.868 -0.436 0.000 0.890 175 T HN 0.137 nan 8.240 nan 0.000 0.471 176 F N 1.489 121.403 119.950 -0.061 0.000 2.206 176 F HA 0.194 4.721 4.527 0.001 0.000 0.298 176 F C 2.055 177.838 175.800 -0.029 0.000 1.090 176 F CA -0.082 57.893 58.000 -0.042 0.000 1.323 176 F CB -1.077 37.901 39.000 -0.036 0.000 1.028 176 F HN 0.095 nan 8.300 nan 0.000 0.492 177 L N -0.445 120.862 121.223 0.140 0.000 1.970 177 L HA -0.249 4.091 4.340 0.001 0.000 0.212 177 L C 2.673 179.546 176.870 0.004 0.000 1.071 177 L CA 1.569 56.471 54.840 0.103 0.000 0.751 177 L CB -0.650 41.473 42.059 0.106 0.000 0.889 177 L HN 0.005 nan 8.230 nan 0.000 0.432 178 R N 0.564 121.048 120.500 -0.027 0.000 2.139 178 R HA -0.170 4.170 4.340 0.001 0.000 0.243 178 R C 1.980 178.225 176.300 -0.092 0.000 1.145 178 R CA 1.415 57.466 56.100 -0.082 0.000 0.976 178 R CB -0.393 29.870 30.300 -0.062 0.000 0.866 178 R HN 0.305 nan 8.270 nan 0.000 0.449 179 I N -0.432 120.120 120.570 -0.030 0.000 2.546 179 I HA -0.166 4.004 4.170 0.001 0.000 0.255 179 I C 1.802 177.887 176.117 -0.054 0.000 1.163 179 I CA 0.821 62.111 61.300 -0.017 0.000 1.457 179 I CB -0.471 37.566 38.000 0.061 0.000 1.092 179 I HN 0.051 nan 8.210 nan 0.000 0.434 180 V N 0.599 120.469 119.914 -0.073 0.000 2.379 180 V HA -0.228 3.892 4.120 0.001 0.000 0.243 180 V C 2.517 178.398 176.094 -0.356 0.000 1.035 180 V CA 1.499 63.730 62.300 -0.114 0.000 1.035 180 V CB -0.538 31.283 31.823 -0.004 0.000 0.673 180 V HN 0.394 nan 8.190 nan 0.000 0.457 181 Q N -0.109 119.349 119.800 -0.570 0.000 1.985 181 Q HA -0.280 4.061 4.340 0.001 0.000 0.207 181 Q C 2.370 178.104 176.000 -0.443 0.000 0.996 181 Q CA 3.271 58.559 55.803 -0.859 0.000 0.851 181 Q CB -0.620 27.765 28.738 -0.587 0.000 0.921 181 Q HN 0.644 nan 8.270 nan 0.000 0.418 182 c N 0.909 119.354 118.600 -0.260 0.000 2.385 182 c HA -0.200 4.370 4.570 0.001 0.000 0.275 182 c C 2.490 176.497 174.090 -0.137 0.000 1.207 182 c CA 1.585 57.816 56.329 -0.164 0.000 1.760 182 c CB -1.515 40.925 42.510 -0.117 0.000 2.051 182 c HN 0.676 nan 8.230 nan 0.000 0.467 183 R N 1.444 121.869 120.500 -0.126 0.000 2.319 183 R HA 0.072 4.413 4.340 0.001 0.000 0.204 183 R C 1.350 177.607 176.300 -0.072 0.000 0.954 183 R CA 1.222 57.272 56.100 -0.084 0.000 1.066 183 R CB -0.246 30.020 30.300 -0.058 0.000 0.991 183 R HN 0.646 nan 8.270 nan 0.000 0.486 184 S N -1.133 114.503 115.700 -0.107 0.000 2.670 184 S HA 0.169 4.639 4.470 0.001 0.000 0.241 184 S C 0.382 174.976 174.600 -0.009 0.000 1.077 184 S CA -0.349 57.828 58.200 -0.037 0.000 0.899 184 S CB 0.652 63.860 63.200 0.013 0.000 0.835 184 S HN 0.034 nan 8.310 nan 0.000 0.481 185 V N 5.108 124.979 119.914 -0.072 0.000 2.275 185 V HA 0.382 4.502 4.120 0.001 0.000 0.272 185 V C -0.546 175.522 176.094 -0.044 0.000 1.028 185 V CA -0.845 61.446 62.300 -0.015 0.000 0.810 185 V CB 0.947 32.776 31.823 0.010 0.000 1.043 185 V HN 0.504 nan 8.190 nan 0.000 0.453 186 E N 3.335 123.518 120.200 -0.027 0.000 2.384 186 E HA 0.272 4.623 4.350 0.001 0.000 0.266 186 E C 1.128 177.707 176.600 -0.035 0.000 1.012 186 E CA 0.454 56.829 56.400 -0.042 0.000 0.901 186 E CB 0.695 30.372 29.700 -0.037 0.000 0.967 186 E HN 0.919 nan 8.360 nan 0.000 0.435 187 G N 2.539 111.303 108.800 -0.060 0.000 2.179 187 G HA2 -0.385 3.575 3.960 0.001 0.000 0.260 187 G HA3 -0.385 3.575 3.960 0.001 0.000 0.260 187 G C 0.897 175.787 174.900 -0.015 0.000 0.977 187 G CA 0.761 45.838 45.100 -0.039 0.000 0.641 187 G HN 0.728 nan 8.290 nan 0.000 0.533 188 S N -1.555 114.124 115.700 -0.035 0.000 2.446 188 S HA 0.107 4.577 4.470 0.001 0.000 0.225 188 S C 1.652 176.230 174.600 -0.037 0.000 1.016 188 S CA 1.400 59.581 58.200 -0.030 0.000 0.943 188 S CB -0.045 63.126 63.200 -0.048 0.000 0.786 188 S HN 0.883 nan 8.310 nan 0.000 0.508 189 c N 2.652 121.220 118.600 -0.054 0.000 2.760 189 c HA 0.615 5.186 4.570 0.001 0.000 0.293 189 c C 1.529 175.594 174.090 -0.042 0.000 1.383 189 c CA -1.330 54.969 56.329 -0.050 0.000 1.771 189 c CB -1.472 40.997 42.510 -0.067 0.000 2.353 189 c HN 0.664 nan 8.230 nan 0.000 0.578 190 G N 0.953 109.737 108.800 -0.028 0.000 2.552 190 G HA2 0.125 4.086 3.960 0.001 0.000 0.228 190 G HA3 0.125 4.086 3.960 0.001 0.000 0.228 190 G C -0.016 174.917 174.900 0.055 0.000 1.150 190 G CA 0.504 45.599 45.100 -0.010 0.000 0.857 190 G HN 0.455 nan 8.290 nan 0.000 0.512 191 F N 0.000 119.940 119.950 -0.017 0.000 2.286 191 F HA 0.000 4.527 4.527 0.001 0.000 0.279 191 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 191 F CB 0.000 38.992 39.000 -0.012 0.000 1.145 191 F HN 0.000 nan 8.300 nan 0.000 0.574