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 2r01_1_A DATA FIRST_RESID 13 DATA SEQUENCE KLRELVARSR SIRRFDEHVA VNDATLRDLV ELVCYTPSAA NRQLLRFLPV DATA SEQUENCE TGADXSDKVF PCLKWAGYLE DWPGPEPGER PAAALVXLCR NEDLPGAACD DATA SEQUENCE SGIAAQTIXL GAAEKELGGC IVAAIDRERL XASLGIPDAW TVLLVIALGK DATA SEQUENCE PAETVVIDQI KPGDDIRYWR DKHGIHHVPK RQVDELLVTA EQLRE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.600 176.600 -0.000 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 L N 0.841 122.065 121.223 0.001 0.000 2.083 14 L HA 0.020 4.360 4.340 0.001 0.000 0.209 14 L C 2.814 179.687 176.870 0.006 0.000 1.083 14 L CA 2.707 57.549 54.840 0.003 0.000 0.752 14 L CB -0.633 41.429 42.059 0.005 0.000 0.899 14 L HN 0.849 nan 8.230 nan 0.000 0.433 15 R N -0.498 120.005 120.500 0.006 0.000 2.105 15 R HA -0.142 4.199 4.340 0.001 0.000 0.239 15 R C 2.306 178.609 176.300 0.006 0.000 1.135 15 R CA 1.719 57.824 56.100 0.008 0.000 0.967 15 R CB -1.025 29.279 30.300 0.007 0.000 0.861 15 R HN 0.729 nan 8.270 nan 0.000 0.442 16 E N 0.195 120.397 120.200 0.003 0.000 2.106 16 E HA -0.036 4.315 4.350 0.001 0.000 0.192 16 E C 2.073 178.675 176.600 0.002 0.000 0.984 16 E CA 1.140 57.541 56.400 0.001 0.000 0.806 16 E CB -0.620 29.079 29.700 -0.001 0.000 0.750 16 E HN 0.498 nan 8.360 nan 0.000 0.458 17 L N 0.502 121.728 121.223 0.003 0.000 2.027 17 L HA -0.077 4.263 4.340 0.001 0.000 0.206 17 L C 2.407 179.283 176.870 0.010 0.000 1.074 17 L CA 1.523 56.366 54.840 0.005 0.000 0.745 17 L CB -0.513 41.548 42.059 0.004 0.000 0.898 17 L HN 0.139 nan 8.230 nan 0.000 0.433 18 V N 0.081 120.002 119.914 0.012 0.000 2.407 18 V HA -0.255 3.865 4.120 0.001 0.000 0.248 18 V C 2.782 178.887 176.094 0.018 0.000 1.055 18 V CA 1.486 63.797 62.300 0.018 0.000 1.049 18 V CB -1.459 30.376 31.823 0.019 0.000 0.662 18 V HN 0.586 nan 8.190 nan 0.000 0.455 19 A N 1.425 124.252 122.820 0.012 0.000 1.933 19 A HA -0.213 4.107 4.320 0.001 0.000 0.218 19 A C 2.348 179.935 177.584 0.004 0.000 1.175 19 A CA 1.853 53.895 52.037 0.009 0.000 0.628 19 A CB -0.453 18.549 19.000 0.004 0.000 0.814 19 A HN 0.700 nan 8.150 nan 0.000 0.444 20 R N -0.878 119.624 120.500 0.003 0.000 2.297 20 R HA 0.151 4.491 4.340 0.001 0.000 0.197 20 R C 0.617 176.920 176.300 0.006 0.000 0.943 20 R CA 0.934 57.033 56.100 -0.001 0.000 1.038 20 R CB -0.360 29.938 30.300 -0.004 0.000 0.957 20 R HN 0.239 nan 8.270 nan 0.000 0.484 21 S N 1.725 117.435 115.700 0.016 0.000 3.483 21 S HA 0.204 4.674 4.470 0.001 0.000 0.274 21 S C -0.531 174.088 174.600 0.032 0.000 1.289 21 S CA -0.739 57.476 58.200 0.026 0.000 0.938 21 S CB 0.005 63.223 63.200 0.030 0.000 1.453 21 S HN 0.226 nan 8.310 nan 0.000 0.494 22 R N 1.895 122.410 120.500 0.025 0.000 2.668 22 R HA 0.401 4.741 4.340 0.001 0.000 0.279 22 R C -0.055 176.263 176.300 0.030 0.000 0.976 22 R CA -0.637 55.480 56.100 0.029 0.000 0.978 22 R CB 1.336 31.644 30.300 0.013 0.000 1.133 22 R HN 0.393 nan 8.270 nan 0.000 0.484 23 S N 2.211 117.935 115.700 0.039 0.000 2.516 23 S HA 0.219 4.689 4.470 0.001 0.000 0.282 23 S C 0.373 174.949 174.600 -0.039 0.000 1.286 23 S CA -0.179 58.044 58.200 0.039 0.000 1.066 23 S CB 0.157 63.385 63.200 0.046 0.000 0.884 23 S HN 0.249 nan 8.310 nan 0.000 0.491 24 I N 3.734 124.288 120.570 -0.027 0.000 2.404 24 I HA 0.400 4.570 4.170 0.001 0.000 0.293 24 I C 0.932 176.908 176.117 -0.233 0.000 0.992 24 I CA -0.308 60.853 61.300 -0.231 0.000 1.149 24 I CB 1.723 39.520 38.000 -0.338 0.000 1.315 24 I HN 0.711 nan 8.210 nan 0.000 0.446 25 R N 4.077 124.361 120.500 -0.361 0.000 2.531 25 R HA 0.317 4.657 4.340 0.001 0.000 0.316 25 R C -0.078 176.054 176.300 -0.281 0.000 0.955 25 R CA -0.227 55.765 56.100 -0.181 0.000 1.120 25 R CB 1.036 31.379 30.300 0.072 0.000 1.361 25 R HN 0.472 nan 8.270 nan 0.000 0.534 26 R N 0.531 120.696 120.500 -0.558 0.000 2.532 26 R HA 0.432 4.772 4.340 0.001 0.000 0.297 26 R C -1.392 174.561 176.300 -0.578 0.000 0.984 26 R CA -0.416 55.483 56.100 -0.335 0.000 0.884 26 R CB 1.545 31.740 30.300 -0.176 0.000 1.182 26 R HN -0.161 nan 8.270 nan 0.000 0.442 27 F N -0.164 119.761 119.950 -0.041 0.000 2.611 27 F HA 0.229 4.757 4.527 0.001 0.000 0.324 27 F C 0.328 176.115 175.800 -0.021 0.000 1.061 27 F CA -1.031 56.954 58.000 -0.025 0.000 0.954 27 F CB 1.257 40.246 39.000 -0.018 0.000 1.301 27 F HN 0.302 nan 8.300 nan 0.000 0.482 28 D N 1.490 122.008 120.400 0.196 0.000 2.453 28 D HA 0.027 4.668 4.640 0.001 0.000 0.223 28 D C 0.969 177.346 176.300 0.129 0.000 1.183 28 D CA 0.325 54.399 54.000 0.123 0.000 0.933 28 D CB 0.461 41.316 40.800 0.091 0.000 1.038 28 D HN 0.723 nan 8.370 nan 0.000 0.513 29 E N 2.393 122.655 120.200 0.105 0.000 2.160 29 E HA -0.272 4.079 4.350 0.001 0.000 0.195 29 E C 1.297 177.921 176.600 0.041 0.000 0.991 29 E CA 0.836 57.262 56.400 0.042 0.000 0.810 29 E CB 0.044 29.741 29.700 -0.004 0.000 0.742 29 E HN 0.568 nan 8.360 nan 0.000 0.466 30 H N -0.144 118.919 119.070 -0.012 0.000 2.546 30 H HA 0.015 4.572 4.556 0.001 0.000 0.277 30 H C -0.199 175.123 175.328 -0.009 0.000 1.004 30 H CA 0.476 56.514 56.048 -0.015 0.000 1.231 30 H CB 0.321 30.076 29.762 -0.012 0.000 1.382 30 H HN -0.041 nan 8.280 nan 0.000 0.580 31 V N 2.760 122.705 119.914 0.052 0.000 2.370 31 V HA 0.206 4.327 4.120 0.001 0.000 0.257 31 V C 0.684 176.757 176.094 -0.035 0.000 1.064 31 V CA -0.153 62.157 62.300 0.017 0.000 0.975 31 V CB 0.300 32.154 31.823 0.052 0.000 1.067 31 V HN 0.360 nan 8.190 nan 0.000 0.485 32 A N 5.435 128.211 122.820 -0.074 0.000 2.445 32 A HA 0.521 4.842 4.320 0.001 0.000 0.242 32 A C -0.055 177.502 177.584 -0.046 0.000 1.075 32 A CA -0.184 51.807 52.037 -0.076 0.000 0.777 32 A CB 0.460 19.406 19.000 -0.090 0.000 1.013 32 A HN 0.641 nan 8.150 nan 0.000 0.493 33 V N 3.818 123.703 119.914 -0.048 0.000 2.350 33 V HA 0.222 4.343 4.120 0.001 0.000 0.276 33 V C 0.197 176.271 176.094 -0.032 0.000 1.028 33 V CA -0.655 61.626 62.300 -0.033 0.000 0.860 33 V CB 0.671 32.472 31.823 -0.036 0.000 0.990 33 V HN 1.073 nan 8.190 nan 0.000 0.453 34 N N 2.960 121.645 118.700 -0.025 0.000 2.413 34 N HA 0.196 4.937 4.740 0.001 0.000 0.266 34 N C 0.487 175.985 175.510 -0.020 0.000 1.238 34 N CA -0.614 52.422 53.050 -0.024 0.000 0.972 34 N CB 0.565 39.040 38.487 -0.021 0.000 1.210 34 N HN 0.373 nan 8.380 nan 0.000 0.547 35 D N -0.628 119.761 120.400 -0.018 0.000 2.219 35 D HA -0.065 4.575 4.640 0.001 0.000 0.205 35 D C 1.657 177.949 176.300 -0.014 0.000 0.970 35 D CA 1.327 55.318 54.000 -0.016 0.000 0.851 35 D CB -0.529 40.263 40.800 -0.015 0.000 0.943 35 D HN 0.686 nan 8.370 nan 0.000 0.488 36 A N 0.340 123.153 122.820 -0.013 0.000 1.898 36 A HA -0.146 4.175 4.320 0.001 0.000 0.216 36 A C 2.364 179.940 177.584 -0.012 0.000 1.181 36 A CA 1.851 53.881 52.037 -0.011 0.000 0.620 36 A CB -0.826 18.168 19.000 -0.010 0.000 0.819 36 A HN 0.181 nan 8.150 nan 0.000 0.442 37 T N 0.617 115.164 114.554 -0.013 0.000 2.746 37 T HA -0.092 4.259 4.350 0.001 0.000 0.267 37 T C 1.815 176.505 174.700 -0.017 0.000 1.039 37 T CA 1.501 63.594 62.100 -0.013 0.000 1.142 37 T CB -0.407 68.455 68.868 -0.010 0.000 0.866 37 T HN 0.367 nan 8.240 nan 0.000 0.444 38 L N 0.481 121.694 121.223 -0.017 0.000 2.046 38 L HA -0.087 4.254 4.340 0.001 0.000 0.208 38 L C 2.850 179.701 176.870 -0.031 0.000 1.077 38 L CA 1.394 56.222 54.840 -0.021 0.000 0.747 38 L CB -0.510 41.541 42.059 -0.013 0.000 0.896 38 L HN 0.168 nan 8.230 nan 0.000 0.432 39 R N 0.287 120.772 120.500 -0.024 0.000 2.073 39 R HA -0.191 4.149 4.340 0.001 0.000 0.234 39 R C 1.900 178.181 176.300 -0.031 0.000 1.134 39 R CA 1.967 58.052 56.100 -0.026 0.000 0.952 39 R CB -0.167 30.125 30.300 -0.014 0.000 0.850 39 R HN 0.300 nan 8.270 nan 0.000 0.433 40 D N 0.576 120.962 120.400 -0.024 0.000 2.123 40 D HA -0.173 4.468 4.640 0.001 0.000 0.196 40 D C 1.980 178.259 176.300 -0.035 0.000 0.992 40 D CA 1.206 55.193 54.000 -0.021 0.000 0.833 40 D CB -0.152 40.637 40.800 -0.017 0.000 0.954 40 D HN 0.299 nan 8.370 nan 0.000 0.455 41 L N 0.168 121.362 121.223 -0.048 0.000 2.056 41 L HA -0.119 4.221 4.340 0.001 0.000 0.207 41 L C 2.526 179.314 176.870 -0.138 0.000 1.078 41 L CA 0.572 55.370 54.840 -0.069 0.000 0.749 41 L CB -0.350 41.676 42.059 -0.055 0.000 0.901 41 L HN -0.060 nan 8.230 nan 0.000 0.433 42 V N -0.089 119.715 119.914 -0.182 0.000 2.427 42 V HA -0.274 3.846 4.120 0.001 0.000 0.248 42 V C 2.424 178.387 176.094 -0.218 0.000 1.051 42 V CA 1.829 63.925 62.300 -0.339 0.000 1.048 42 V CB -0.471 31.172 31.823 -0.301 0.000 0.666 42 V HN 0.498 nan 8.190 nan 0.000 0.456 43 E N 0.188 120.334 120.200 -0.089 0.000 2.204 43 E HA -0.207 4.143 4.350 0.001 0.000 0.195 43 E C 2.152 178.800 176.600 0.081 0.000 0.990 43 E CA 0.977 57.377 56.400 -0.000 0.000 0.821 43 E CB -0.144 29.584 29.700 0.047 0.000 0.750 43 E HN 0.598 nan 8.360 nan 0.000 0.477 44 L N 0.139 121.384 121.223 0.037 0.000 2.079 44 L HA -0.209 4.131 4.340 0.001 0.000 0.210 44 L C 2.397 179.324 176.870 0.095 0.000 1.081 44 L CA 0.751 55.644 54.840 0.088 0.000 0.752 44 L CB -0.345 41.719 42.059 0.008 0.000 0.896 44 L HN 0.122 nan 8.230 nan 0.000 0.433 45 V N -1.184 118.709 119.914 -0.036 0.000 2.594 45 V HA -0.289 3.832 4.120 0.001 0.000 0.253 45 V C 2.476 178.564 176.094 -0.010 0.000 1.069 45 V CA 1.600 63.872 62.300 -0.046 0.000 1.082 45 V CB -0.716 30.989 31.823 -0.198 0.000 0.680 45 V HN 0.592 nan 8.190 nan 0.000 0.469 46 C N -0.793 118.479 119.300 -0.046 0.000 2.409 46 C HA -0.143 4.317 4.460 0.001 0.000 0.288 46 C C 2.033 176.822 174.990 -0.336 0.000 1.395 46 C CA 0.528 59.431 59.018 -0.191 0.000 1.792 46 C CB -1.480 26.076 27.740 -0.307 0.000 1.847 46 C HN 0.639 nan 8.230 nan 0.000 0.534 47 Y N 0.807 121.102 120.300 -0.008 0.000 2.607 47 Y HA 0.169 4.719 4.550 0.001 0.000 0.266 47 Y C 1.427 177.329 175.900 0.004 0.000 1.178 47 Y CA -0.087 58.012 58.100 -0.002 0.000 1.226 47 Y CB -0.288 38.167 38.460 -0.007 0.000 1.144 47 Y HN 0.287 nan 8.280 nan 0.000 0.528 48 T N -1.345 113.264 114.554 0.093 0.000 2.943 48 T HA 0.489 4.840 4.350 0.001 0.000 0.284 48 T C -2.577 172.154 174.700 0.052 0.000 1.015 48 T CA -2.354 59.792 62.100 0.075 0.000 1.042 48 T CB 1.819 70.728 68.868 0.069 0.000 1.055 48 T HN -0.153 nan 8.240 nan 0.000 0.500 49 P HA 0.350 nan 4.420 nan 0.000 0.272 49 P C -0.767 176.556 177.300 0.038 0.000 1.223 49 P CA -0.359 62.764 63.100 0.038 0.000 0.784 49 P CB 0.818 32.540 31.700 0.037 0.000 0.923 50 S N -0.275 115.443 115.700 0.030 0.000 2.536 50 S HA 0.649 5.119 4.470 0.001 0.000 0.271 50 S C -0.558 174.055 174.600 0.021 0.000 1.134 50 S CA -0.995 57.223 58.200 0.031 0.000 0.897 50 S CB 1.265 64.487 63.200 0.036 0.000 1.094 50 S HN 0.597 nan 8.310 nan 0.000 0.473 51 A N 1.910 124.741 122.820 0.019 0.000 2.548 51 A HA 0.561 4.881 4.320 0.001 0.000 0.247 51 A C 1.455 179.044 177.584 0.008 0.000 1.067 51 A CA 0.299 52.343 52.037 0.012 0.000 0.757 51 A CB -1.440 17.566 19.000 0.010 0.000 0.996 51 A HN 2.618 nan 8.150 nan 0.000 0.504 52 A N 2.808 125.632 122.820 0.007 0.000 2.816 52 A HA -0.241 4.079 4.320 0.001 0.000 0.270 52 A C 1.058 178.645 177.584 0.004 0.000 1.413 52 A CA 1.599 53.638 52.037 0.004 0.000 0.866 52 A CB -2.452 16.548 19.000 0.000 0.000 1.032 52 A HN 2.512 nan 8.150 nan 0.000 0.642 53 N N -2.230 116.474 118.700 0.007 0.000 2.696 53 N HA -0.256 4.484 4.740 0.001 0.000 0.249 53 N C 0.827 176.342 175.510 0.007 0.000 1.090 53 N CA 1.571 54.625 53.050 0.007 0.000 0.716 53 N CB -0.436 38.052 38.487 0.002 0.000 1.020 53 N HN 0.734 nan 8.380 nan 0.000 0.548 54 R N 0.300 120.805 120.500 0.009 0.000 2.115 54 R HA 0.019 4.359 4.340 0.001 0.000 0.226 54 R C 0.305 176.615 176.300 0.017 0.000 1.100 54 R CA 1.065 57.169 56.100 0.007 0.000 0.980 54 R CB -0.276 30.025 30.300 0.001 0.000 0.875 54 R HN 0.660 nan 8.270 nan 0.000 0.445 55 Q N 0.210 120.027 119.800 0.027 0.000 2.454 55 Q HA -0.160 4.180 4.340 0.001 0.000 0.341 55 Q C 0.137 176.172 176.000 0.058 0.000 1.437 55 Q CA 0.153 55.985 55.803 0.047 0.000 0.935 55 Q CB -1.617 27.142 28.738 0.035 0.000 1.164 55 Q HN 0.305 nan 8.270 nan 0.000 0.373 56 L N -0.566 120.687 121.223 0.049 0.000 2.640 56 L HA 0.225 4.565 4.340 0.001 0.000 0.230 56 L C 0.542 177.447 176.870 0.057 0.000 1.123 56 L CA 0.019 54.883 54.840 0.039 0.000 0.900 56 L CB 0.196 42.254 42.059 -0.002 0.000 1.146 56 L HN 0.285 nan 8.230 nan 0.000 0.484 57 L N 0.762 122.021 121.223 0.061 0.000 2.350 57 L HA 0.423 4.763 4.340 0.001 0.000 0.275 57 L C 0.046 176.889 176.870 -0.046 0.000 1.099 57 L CA -0.412 54.408 54.840 -0.032 0.000 0.808 57 L CB 0.702 42.732 42.059 -0.048 0.000 1.149 57 L HN 0.070 nan 8.230 nan 0.000 0.442 58 R N 2.203 122.559 120.500 -0.239 0.000 2.854 58 R HA 0.626 4.967 4.340 0.001 0.000 0.271 58 R C -1.461 174.471 176.300 -0.613 0.000 0.994 58 R CA -0.814 55.173 56.100 -0.188 0.000 0.945 58 R CB 2.075 32.334 30.300 -0.068 0.000 1.194 58 R HN 0.291 nan 8.270 nan 0.000 0.476 59 F N 1.104 121.035 119.950 -0.031 0.000 2.536 59 F HA 0.436 4.963 4.527 0.001 0.000 0.322 59 F C -0.040 175.723 175.800 -0.062 0.000 1.144 59 F CA -0.633 57.347 58.000 -0.033 0.000 0.924 59 F CB 1.608 40.600 39.000 -0.013 0.000 1.181 59 F HN 0.120 nan 8.300 nan 0.000 0.438 60 L N 7.056 128.296 121.223 0.028 0.000 2.277 60 L HA 0.592 4.932 4.340 0.001 0.000 0.284 60 L C -2.493 174.387 176.870 0.017 0.000 1.028 60 L CA -1.975 52.853 54.840 -0.019 0.000 0.835 60 L CB 1.395 43.401 42.059 -0.088 0.000 1.215 60 L HN 0.257 nan 8.230 nan 0.000 0.425 61 P HA 0.238 nan 4.420 nan 0.000 0.284 61 P C -1.317 175.982 177.300 -0.001 0.000 1.253 61 P CA -0.275 62.836 63.100 0.019 0.000 0.800 61 P CB 2.076 33.785 31.700 0.015 0.000 0.961 62 V N 2.421 122.335 119.914 -0.001 0.000 2.623 62 V HA 0.569 4.690 4.120 0.001 0.000 0.304 62 V C 0.450 176.537 176.094 -0.012 0.000 1.054 62 V CA -0.380 61.915 62.300 -0.007 0.000 0.882 62 V CB 1.793 33.615 31.823 -0.002 0.000 1.002 62 V HN 0.847 nan 8.190 nan 0.000 0.424 63 T N 0.464 115.007 114.554 -0.019 0.000 2.804 63 T HA 0.910 5.260 4.350 0.001 0.000 0.290 63 T C 0.477 175.159 174.700 -0.030 0.000 1.099 63 T CA 0.137 62.219 62.100 -0.030 0.000 1.011 63 T CB 1.613 70.460 68.868 -0.035 0.000 1.291 63 T HN 2.057 nan 8.240 nan 0.000 0.523 64 G N 0.736 109.510 108.800 -0.043 0.000 2.564 64 G HA2 0.037 3.997 3.960 0.001 0.000 0.273 64 G HA3 0.037 3.997 3.960 0.001 0.000 0.273 64 G C 1.178 176.059 174.900 -0.032 0.000 1.242 64 G CA 0.931 46.005 45.100 -0.043 0.000 0.951 64 G HN 1.830 nan 8.290 nan 0.000 0.564 65 A N -0.695 122.111 122.820 -0.025 0.000 1.972 65 A HA 0.185 4.506 4.320 0.001 0.000 0.219 65 A C 1.355 178.938 177.584 -0.003 0.000 1.169 65 A CA 2.292 54.320 52.037 -0.015 0.000 0.635 65 A CB -0.537 18.456 19.000 -0.012 0.000 0.810 65 A HN 0.748 nan 8.150 nan 0.000 0.446 69 D N 1.632 122.068 120.400 0.060 0.000 2.216 69 D HA 0.197 4.837 4.640 0.001 0.000 0.208 69 D C 1.624 177.962 176.300 0.063 0.000 0.960 69 D CA 0.938 54.973 54.000 0.058 0.000 0.861 69 D CB 0.138 40.956 40.800 0.029 0.000 0.985 69 D HN 0.370 nan 8.370 nan 0.000 0.493 70 K N 0.016 120.448 120.400 0.054 0.000 2.172 70 K HA 0.121 4.441 4.320 0.001 0.000 0.203 70 K C 2.045 178.668 176.600 0.040 0.000 1.040 70 K CA 0.285 56.593 56.287 0.035 0.000 0.974 70 K CB 0.397 32.907 32.500 0.015 0.000 0.857 70 K HN -0.107 nan 8.250 nan 0.000 0.464 71 V N 1.071 121.020 119.914 0.057 0.000 2.426 71 V HA -0.134 3.986 4.120 0.001 0.000 0.242 71 V C 1.938 178.069 176.094 0.060 0.000 1.036 71 V CA 1.161 63.485 62.300 0.041 0.000 1.044 71 V CB -0.412 31.435 31.823 0.039 0.000 0.688 71 V HN 0.175 nan 8.190 nan 0.000 0.462 72 F N 2.741 122.706 119.950 0.026 0.000 2.091 72 F HA -0.135 4.392 4.527 0.001 0.000 0.299 72 F C -0.263 175.584 175.800 0.078 0.000 1.103 72 F CA 2.112 60.159 58.000 0.078 0.000 1.228 72 F CB -1.495 37.557 39.000 0.088 0.000 0.984 72 F HN 0.255 nan 8.300 nan 0.000 0.477 73 P HA -0.098 nan 4.420 nan 0.000 0.225 73 P C 1.322 178.526 177.300 -0.160 0.000 1.148 73 P CA 1.434 64.493 63.100 -0.069 0.000 0.779 73 P CB -0.545 31.186 31.700 0.053 0.000 0.780 74 C N -1.746 117.456 119.300 -0.163 0.000 2.618 74 C HA 0.185 4.646 4.460 0.001 0.000 0.264 74 C C 1.141 175.979 174.990 -0.253 0.000 1.334 74 C CA -0.311 58.609 59.018 -0.162 0.000 1.731 74 C CB -1.418 26.255 27.740 -0.113 0.000 1.852 74 C HN 0.120 nan 8.230 nan 0.000 0.566 75 L N 1.489 122.476 121.223 -0.394 0.000 2.334 75 L HA 0.313 4.654 4.340 0.001 0.000 0.277 75 L C -0.039 176.447 176.870 -0.640 0.000 1.075 75 L CA 0.078 54.570 54.840 -0.581 0.000 0.804 75 L CB 0.636 42.218 42.059 -0.796 0.000 1.174 75 L HN -0.099 nan 8.230 nan 0.000 0.438 76 K N 1.547 121.589 120.400 -0.596 0.000 2.244 76 K HA 0.498 4.818 4.320 0.001 0.000 0.260 76 K C -1.395 174.923 176.600 -0.470 0.000 0.951 76 K CA -0.701 55.350 56.287 -0.393 0.000 0.826 76 K CB 1.677 34.053 32.500 -0.207 0.000 1.108 76 K HN 0.452 nan 8.250 nan 0.000 0.433 77 W N -0.067 121.164 121.300 -0.115 0.000 2.632 77 W HA 0.555 5.216 4.660 0.001 0.000 0.328 77 W C 0.338 176.882 176.519 0.041 0.000 1.044 77 W CA -0.726 56.582 57.345 -0.062 0.000 1.225 77 W CB 1.529 30.892 29.460 -0.162 0.000 1.396 77 W HN 0.935 nan 8.180 nan 0.000 0.499 78 A N 1.820 124.855 122.820 0.359 0.000 2.303 78 A HA -0.121 4.199 4.320 0.001 0.000 0.286 78 A C 1.568 179.396 177.584 0.408 0.000 1.429 78 A CA 1.069 53.364 52.037 0.430 0.000 0.738 78 A CB -1.565 17.782 19.000 0.578 0.000 1.149 78 A HN 1.409 nan 8.150 nan 0.000 0.364 79 G N -0.549 108.380 108.800 0.216 0.000 2.475 79 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 79 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 79 G C 0.971 175.918 174.900 0.078 0.000 1.125 79 G CA 1.778 46.909 45.100 0.051 0.000 0.755 79 G HN 0.841 nan 8.290 nan 0.000 0.565 80 Y N 0.036 120.483 120.300 0.245 0.000 2.561 80 Y HA 0.262 4.812 4.550 0.001 0.000 0.291 80 Y C 1.351 177.367 175.900 0.194 0.000 1.141 80 Y CA -0.202 57.948 58.100 0.084 0.000 1.303 80 Y CB -0.055 38.254 38.460 -0.252 0.000 1.015 80 Y HN 0.026 nan 8.280 nan 0.000 0.547 81 L N 2.472 123.973 121.223 0.463 0.000 2.353 81 L HA 0.192 4.532 4.340 0.001 0.000 0.269 81 L C 1.191 178.260 176.870 0.332 0.000 1.085 81 L CA -0.371 54.716 54.840 0.411 0.000 0.938 81 L CB 0.482 42.848 42.059 0.511 0.000 1.312 81 L HN 0.113 nan 8.230 nan 0.000 0.429 82 E N 1.291 121.637 120.200 0.243 0.000 2.418 82 E HA -0.194 4.156 4.350 0.001 0.000 0.197 82 E C 0.674 177.379 176.600 0.175 0.000 1.026 82 E CA 0.822 57.332 56.400 0.184 0.000 0.862 82 E CB -0.031 29.752 29.700 0.138 0.000 0.799 82 E HN 0.703 nan 8.360 nan 0.000 0.518 83 D N -1.098 119.427 120.400 0.210 0.000 2.349 83 D HA -0.025 4.615 4.640 0.001 0.000 0.214 83 D C -0.490 175.985 176.300 0.291 0.000 1.063 83 D CA -0.391 53.730 54.000 0.202 0.000 0.847 83 D CB -0.549 40.353 40.800 0.170 0.000 0.933 83 D HN 0.150 nan 8.370 nan 0.000 0.513 84 W N 2.470 123.834 121.300 0.106 0.000 2.393 84 W HA 0.416 5.076 4.660 0.001 0.000 0.315 84 W C -2.186 174.402 176.519 0.115 0.000 1.009 84 W CA -2.353 55.051 57.345 0.098 0.000 1.313 84 W CB 1.957 31.478 29.460 0.101 0.000 1.269 84 W HN -0.275 nan 8.180 nan 0.000 0.420 85 P HA 0.226 nan 4.420 nan 0.000 0.241 85 P C 0.457 177.474 177.300 -0.471 0.000 1.191 85 P CA 1.159 64.116 63.100 -0.238 0.000 0.771 85 P CB 0.737 32.358 31.700 -0.131 0.000 0.929 86 G N 0.364 108.332 108.800 -1.387 0.000 2.343 86 G HA2 -0.000 3.960 3.960 0.001 0.000 0.465 86 G HA3 -0.000 3.960 3.960 0.001 0.000 0.465 86 G C -3.368 170.646 174.900 -1.476 0.000 1.282 86 G CA -0.929 43.119 45.100 -1.752 0.000 0.996 86 G HN -0.143 nan 8.290 nan 0.000 0.521 87 P HA 0.253 nan 4.420 nan 0.000 0.268 87 P C 0.248 177.461 177.300 -0.146 0.000 1.204 87 P CA 0.195 63.155 63.100 -0.232 0.000 0.768 87 P CB 0.716 32.306 31.700 -0.183 0.000 0.842 88 E N 4.660 124.845 120.200 -0.024 0.000 2.371 88 E HA 0.292 4.642 4.350 0.001 0.000 0.257 88 E C -2.354 174.193 176.600 -0.088 0.000 1.134 88 E CA -2.416 53.967 56.400 -0.029 0.000 0.919 88 E CB -0.711 29.012 29.700 0.039 0.000 1.025 88 E HN 0.265 nan 8.360 nan 0.000 0.438 89 P HA 0.024 nan 4.420 nan 0.000 0.264 89 P C 0.520 177.783 177.300 -0.061 0.000 1.193 89 P CA 1.424 64.460 63.100 -0.106 0.000 0.763 89 P CB 0.622 32.282 31.700 -0.068 0.000 0.810 90 G N 2.846 111.608 108.800 -0.064 0.000 2.232 90 G HA2 -0.251 3.710 3.960 0.001 0.000 0.226 90 G HA3 -0.251 3.710 3.960 0.001 0.000 0.226 90 G C 0.732 175.631 174.900 -0.001 0.000 0.996 90 G CA -0.129 44.959 45.100 -0.019 0.000 0.626 90 G HN 0.553 nan 8.290 nan 0.000 0.509 91 E N 0.107 120.297 120.200 -0.017 0.000 2.526 91 E HA 0.176 4.526 4.350 0.001 0.000 0.208 91 E C 1.164 177.804 176.600 0.066 0.000 0.997 91 E CA -0.456 55.964 56.400 0.034 0.000 0.961 91 E CB 0.537 30.261 29.700 0.040 0.000 1.030 91 E HN 0.471 nan 8.360 nan 0.000 0.483 92 R N 2.170 122.619 120.500 -0.084 0.000 2.615 92 R HA 0.175 4.516 4.340 0.001 0.000 0.270 92 R C -2.316 173.917 176.300 -0.112 0.000 1.081 92 R CA -1.658 54.331 56.100 -0.186 0.000 1.154 92 R CB -0.089 29.818 30.300 -0.656 0.000 1.063 92 R HN -0.066 nan 8.270 nan 0.000 0.519 93 P HA -0.038 nan 4.420 nan 0.000 0.268 93 P C -0.485 176.620 177.300 -0.325 0.000 1.205 93 P CA 0.265 62.925 63.100 -0.734 0.000 0.771 93 P CB 0.973 32.286 31.700 -0.644 0.000 0.858 94 A N 2.433 125.072 122.820 -0.301 0.000 2.072 94 A HA 0.401 4.721 4.320 0.001 0.000 0.216 94 A C 1.036 178.550 177.584 -0.117 0.000 1.156 94 A CA 1.379 53.320 52.037 -0.160 0.000 0.701 94 A CB -0.340 18.587 19.000 -0.122 0.000 0.816 94 A HN 0.732 nan 8.150 nan 0.000 0.458 95 A N -2.161 120.582 122.820 -0.128 0.000 2.583 95 A HA 0.839 5.160 4.320 0.001 0.000 0.289 95 A C -0.675 176.880 177.584 -0.048 0.000 1.151 95 A CA -0.048 51.948 52.037 -0.068 0.000 0.695 95 A CB 0.638 19.604 19.000 -0.056 0.000 1.290 95 A HN 1.670 nan 8.150 nan 0.000 0.419 96 A N -0.363 122.450 122.820 -0.012 0.000 2.612 96 A HA 0.706 5.026 4.320 0.001 0.000 0.293 96 A C -1.813 175.788 177.584 0.028 0.000 1.075 96 A CA -0.396 51.648 52.037 0.011 0.000 0.680 96 A CB 0.850 19.864 19.000 0.023 0.000 1.279 96 A HN 0.995 nan 8.150 nan 0.000 0.411 97 L N 1.967 123.224 121.223 0.056 0.000 2.298 97 L HA 0.530 4.871 4.340 0.001 0.000 0.284 97 L C -0.211 176.712 176.870 0.088 0.000 1.013 97 L CA -0.769 54.134 54.840 0.105 0.000 0.824 97 L CB 1.459 43.624 42.059 0.176 0.000 1.221 97 L HN 0.548 nan 8.230 nan 0.000 0.418 101 C N -1.150 118.275 119.300 0.208 0.000 3.241 101 C HA 0.780 5.240 4.460 0.001 0.000 0.312 101 C C -0.448 174.469 174.990 -0.120 0.000 1.350 101 C CA -1.181 57.906 59.018 0.115 0.000 1.415 101 C CB 2.107 29.836 27.740 -0.019 0.000 1.770 101 C HN 0.856 nan 8.230 nan 0.000 0.466 102 R N 1.938 122.074 120.500 -0.606 0.000 2.590 102 R HA 0.161 4.502 4.340 0.001 0.000 0.274 102 R C 0.950 177.022 176.300 -0.380 0.000 1.061 102 R CA -0.197 55.399 56.100 -0.839 0.000 1.081 102 R CB 0.531 30.282 30.300 -0.914 0.000 0.984 102 R HN 0.729 nan 8.270 nan 0.000 0.448 103 N N 2.632 121.149 118.700 -0.306 0.000 2.091 103 N HA -0.234 4.507 4.740 0.001 0.000 0.193 103 N C 1.392 176.816 175.510 -0.144 0.000 1.021 103 N CA 1.669 54.618 53.050 -0.168 0.000 0.862 103 N CB -0.116 38.292 38.487 -0.131 0.000 1.018 103 N HN 0.661 nan 8.380 nan 0.000 0.429 104 E N 0.578 120.678 120.200 -0.166 0.000 2.409 104 E HA -0.131 4.219 4.350 0.001 0.000 0.198 104 E C -0.029 176.505 176.600 -0.111 0.000 1.024 104 E CA 0.921 57.248 56.400 -0.123 0.000 0.861 104 E CB -0.117 29.511 29.700 -0.120 0.000 0.788 104 E HN 0.282 nan 8.360 nan 0.000 0.521 105 D N 0.469 120.789 120.400 -0.134 0.000 2.349 105 D HA 0.034 4.674 4.640 0.001 0.000 0.214 105 D C 1.732 177.987 176.300 -0.075 0.000 1.063 105 D CA -0.098 53.840 54.000 -0.102 0.000 0.847 105 D CB 0.154 40.882 40.800 -0.121 0.000 0.933 105 D HN 0.135 nan 8.370 nan 0.000 0.513 106 L N 1.686 122.864 121.223 -0.076 0.000 2.017 106 L HA -0.054 4.287 4.340 0.001 0.000 0.208 106 L C -0.862 175.985 176.870 -0.038 0.000 1.073 106 L CA 2.026 56.834 54.840 -0.053 0.000 0.745 106 L CB -1.309 40.718 42.059 -0.052 0.000 0.894 106 L HN -0.071 nan 8.230 nan 0.000 0.432 107 P HA -0.125 nan 4.420 nan 0.000 0.217 107 P C 0.955 178.243 177.300 -0.020 0.000 1.151 107 P CA 1.844 64.928 63.100 -0.027 0.000 0.849 107 P CB -0.251 31.432 31.700 -0.028 0.000 0.787 108 G N -1.707 107.080 108.800 -0.021 0.000 3.707 108 G HA2 0.315 4.276 3.960 0.001 0.000 0.286 108 G HA3 0.315 4.276 3.960 0.001 0.000 0.286 108 G C 1.026 175.920 174.900 -0.010 0.000 1.112 108 G CA 0.458 45.550 45.100 -0.013 0.000 0.861 108 G HN 0.287 nan 8.290 nan 0.000 0.534 109 A N 0.047 122.859 122.820 -0.013 0.000 2.169 109 A HA 0.617 4.937 4.320 0.001 0.000 0.210 109 A C 2.482 180.067 177.584 0.001 0.000 1.168 109 A CA 1.330 53.362 52.037 -0.008 0.000 0.813 109 A CB -0.071 18.918 19.000 -0.020 0.000 0.861 109 A HN 0.497 nan 8.150 nan 0.000 0.481 110 A N -0.110 122.711 122.820 0.001 0.000 1.851 110 A HA -0.086 4.235 4.320 0.001 0.000 0.216 110 A C 2.475 180.069 177.584 0.017 0.000 1.195 110 A CA 2.125 54.166 52.037 0.007 0.000 0.622 110 A CB -1.550 17.453 19.000 0.005 0.000 0.831 110 A HN 1.121 nan 8.150 nan 0.000 0.444 111 C N -0.506 118.805 119.300 0.017 0.000 2.432 111 C HA -0.120 4.341 4.460 0.001 0.000 0.277 111 C C 2.269 177.279 174.990 0.032 0.000 1.249 111 C CA 2.033 61.065 59.018 0.024 0.000 1.725 111 C CB -1.144 26.608 27.740 0.021 0.000 2.028 111 C HN 0.587 nan 8.230 nan 0.000 0.477 112 D N 1.164 121.583 120.400 0.032 0.000 2.149 112 D HA -0.123 4.517 4.640 0.001 0.000 0.198 112 D C 2.637 178.973 176.300 0.060 0.000 0.990 112 D CA 2.096 56.123 54.000 0.046 0.000 0.839 112 D CB -0.341 40.485 40.800 0.044 0.000 0.948 112 D HN 0.704 nan 8.370 nan 0.000 0.460 113 S N -0.246 115.482 115.700 0.047 0.000 2.370 113 S HA -0.109 4.361 4.470 0.001 0.000 0.226 113 S C 2.260 176.902 174.600 0.070 0.000 1.033 113 S CA 1.443 59.677 58.200 0.055 0.000 1.011 113 S CB -0.951 62.265 63.200 0.026 0.000 0.852 113 S HN 0.264 nan 8.310 nan 0.000 0.457 114 G N 1.591 110.424 108.800 0.055 0.000 2.408 114 G HA2 0.013 3.974 3.960 0.001 0.000 0.217 114 G HA3 0.013 3.974 3.960 0.001 0.000 0.217 114 G C 1.412 176.350 174.900 0.063 0.000 1.150 114 G CA 0.787 45.920 45.100 0.056 0.000 0.776 114 G HN 0.565 nan 8.290 nan 0.000 0.542 115 I N 1.424 122.032 120.570 0.063 0.000 2.127 115 I HA -0.222 3.948 4.170 0.001 0.000 0.241 115 I C 3.288 179.451 176.117 0.077 0.000 1.075 115 I CA 1.221 62.559 61.300 0.064 0.000 1.334 115 I CB -0.219 37.817 38.000 0.061 0.000 1.040 115 I HN 0.241 nan 8.210 nan 0.000 0.405 116 A N 0.561 123.445 122.820 0.107 0.000 1.873 116 A HA -0.116 4.204 4.320 0.001 0.000 0.215 116 A C 2.541 180.196 177.584 0.119 0.000 1.186 116 A CA 1.762 53.880 52.037 0.135 0.000 0.616 116 A CB -0.925 18.238 19.000 0.271 0.000 0.823 116 A HN 0.429 nan 8.150 nan 0.000 0.442 117 A N -0.744 122.151 122.820 0.126 0.000 1.883 117 A HA -0.222 4.098 4.320 0.001 0.000 0.217 117 A C 2.179 179.809 177.584 0.076 0.000 1.186 117 A CA 2.234 54.336 52.037 0.108 0.000 0.624 117 A CB -0.572 18.483 19.000 0.092 0.000 0.822 117 A HN 0.562 nan 8.150 nan 0.000 0.444 118 Q N -0.308 119.532 119.800 0.066 0.000 2.079 118 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 118 Q C 1.951 177.978 176.000 0.045 0.000 0.974 118 Q CA 2.558 58.394 55.803 0.054 0.000 0.840 118 Q CB -0.938 27.831 28.738 0.050 0.000 0.898 118 Q HN 0.562 nan 8.270 nan 0.000 0.430 119 T N 0.977 115.557 114.554 0.043 0.000 2.746 119 T HA -0.050 4.300 4.350 0.001 0.000 0.267 119 T C 0.962 175.672 174.700 0.016 0.000 1.039 119 T CA 1.050 63.167 62.100 0.029 0.000 1.142 119 T CB -0.242 68.644 68.868 0.031 0.000 0.866 119 T HN 0.217 nan 8.240 nan 0.000 0.444 123 G N 0.606 109.412 108.800 0.010 0.000 2.418 123 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 123 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 123 G C 1.573 176.479 174.900 0.009 0.000 1.158 123 G CA 1.225 46.326 45.100 0.001 0.000 0.771 123 G HN 0.397 nan 8.290 nan 0.000 0.545 124 A N 1.274 124.107 122.820 0.021 0.000 1.877 124 A HA 0.240 4.561 4.320 0.001 0.000 0.216 124 A C 2.841 180.447 177.584 0.035 0.000 1.186 124 A CA 2.333 54.391 52.037 0.034 0.000 0.620 124 A CB -0.881 18.154 19.000 0.057 0.000 0.822 124 A HN 0.817 nan 8.150 nan 0.000 0.443 125 A N -0.444 122.396 122.820 0.033 0.000 1.908 125 A HA -0.219 4.102 4.320 0.001 0.000 0.218 125 A C 2.025 179.618 177.584 0.016 0.000 1.181 125 A CA 1.891 53.944 52.037 0.026 0.000 0.627 125 A CB -0.587 18.427 19.000 0.023 0.000 0.818 125 A HN 0.681 nan 8.150 nan 0.000 0.445 126 E N -0.016 120.190 120.200 0.010 0.000 2.110 126 E HA -0.182 4.169 4.350 0.001 0.000 0.193 126 E C 1.355 177.957 176.600 0.003 0.000 0.988 126 E CA 1.245 57.647 56.400 0.003 0.000 0.804 126 E CB -0.081 29.617 29.700 -0.004 0.000 0.745 126 E HN 0.603 nan 8.360 nan 0.000 0.458 127 K N 0.230 120.634 120.400 0.008 0.000 2.505 127 K HA -0.013 4.308 4.320 0.001 0.000 0.192 127 K C -0.143 176.466 176.600 0.015 0.000 1.025 127 K CA 0.505 56.798 56.287 0.009 0.000 1.086 127 K CB 0.576 33.082 32.500 0.009 0.000 0.840 127 K HN -0.057 nan 8.250 nan 0.000 0.514 128 E N -0.242 119.968 120.200 0.017 0.000 2.637 128 E HA -0.185 4.165 4.350 0.001 0.000 0.265 128 E C -0.127 176.494 176.600 0.035 0.000 1.073 128 E CA 0.914 57.326 56.400 0.020 0.000 0.778 128 E CB -2.393 27.314 29.700 0.013 0.000 1.362 128 E HN 0.381 nan 8.360 nan 0.000 0.413 129 L N -1.542 119.710 121.223 0.047 0.000 2.347 129 L HA 0.903 5.243 4.340 0.001 0.000 0.268 129 L C 1.208 178.137 176.870 0.098 0.000 1.019 129 L CA -0.443 54.445 54.840 0.079 0.000 0.806 129 L CB 1.749 43.851 42.059 0.072 0.000 1.339 129 L HN 0.282 nan 8.230 nan 0.000 0.463 130 G N -1.585 107.319 108.800 0.172 0.000 2.725 130 G HA2 0.742 4.702 3.960 0.001 0.000 0.288 130 G HA3 0.742 4.702 3.960 0.001 0.000 0.288 130 G C -1.394 173.704 174.900 0.330 0.000 1.399 130 G CA -0.265 44.951 45.100 0.194 0.000 0.859 130 G HN 0.858 nan 8.290 nan 0.000 0.479 131 G N -2.282 106.697 108.800 0.298 0.000 2.600 131 G HA2 0.554 4.514 3.960 0.001 0.000 0.293 131 G HA3 0.554 4.514 3.960 0.001 0.000 0.293 131 G C -1.890 173.196 174.900 0.309 0.000 1.408 131 G CA -0.121 45.181 45.100 0.337 0.000 0.782 131 G HN 1.363 nan 8.290 nan 0.000 0.482 132 C N 0.400 119.887 119.300 0.312 0.000 2.701 132 C HA 0.650 5.110 4.460 0.001 0.000 0.336 132 C C -0.204 174.869 174.990 0.138 0.000 1.123 132 C CA -0.701 58.465 59.018 0.247 0.000 1.326 132 C CB -0.120 27.863 27.740 0.405 0.000 1.833 132 C HN 0.640 nan 8.230 nan 0.000 0.473 133 I N 5.555 126.176 120.570 0.085 0.000 2.471 133 I HA 0.327 4.497 4.170 0.001 0.000 0.286 133 I C -0.213 175.886 176.117 -0.029 0.000 1.079 133 I CA 0.278 61.599 61.300 0.035 0.000 1.398 133 I CB 0.915 38.941 38.000 0.044 0.000 1.403 133 I HN 0.330 nan 8.210 nan 0.000 0.530 134 V N 6.568 126.427 119.914 -0.093 0.000 2.407 134 V HA 0.385 4.506 4.120 0.001 0.000 0.291 134 V C 0.620 176.627 176.094 -0.145 0.000 1.018 134 V CA -0.308 61.876 62.300 -0.194 0.000 0.842 134 V CB 1.373 32.962 31.823 -0.390 0.000 0.996 134 V HN 0.927 nan 8.190 nan 0.000 0.426 135 A N 3.669 126.418 122.820 -0.119 0.000 2.288 135 A HA 0.633 4.954 4.320 0.001 0.000 0.216 135 A C 1.304 178.823 177.584 -0.109 0.000 1.199 135 A CA 0.654 52.637 52.037 -0.091 0.000 0.891 135 A CB 0.310 19.279 19.000 -0.052 0.000 0.923 135 A HN 1.016 nan 8.150 nan 0.000 0.500 136 A N 0.942 123.676 122.820 -0.144 0.000 2.666 136 A HA 0.627 4.947 4.320 0.001 0.000 0.312 136 A C -0.362 177.107 177.584 -0.191 0.000 1.471 136 A CA -0.007 51.943 52.037 -0.145 0.000 1.134 136 A CB -0.799 18.118 19.000 -0.139 0.000 1.129 136 A HN 0.355 nan 8.150 nan 0.000 0.539 137 I N 1.217 121.697 120.570 -0.150 0.000 2.582 137 I HA 0.211 4.381 4.170 0.001 0.000 0.292 137 I C -0.617 175.432 176.117 -0.113 0.000 1.066 137 I CA -0.819 60.387 61.300 -0.156 0.000 1.053 137 I CB 2.334 40.253 38.000 -0.134 0.000 1.241 137 I HN 0.420 nan 8.210 nan 0.000 0.421 138 D N 5.453 125.786 120.400 -0.113 0.000 2.498 138 D HA 0.108 4.749 4.640 0.001 0.000 0.229 138 D C 1.161 177.422 176.300 -0.066 0.000 1.188 138 D CA 0.238 54.190 54.000 -0.079 0.000 1.028 138 D CB 0.469 41.224 40.800 -0.075 0.000 1.087 138 D HN 0.409 nan 8.370 nan 0.000 0.510 139 R N 1.701 122.167 120.500 -0.056 0.000 2.115 139 R HA -0.116 4.224 4.340 0.001 0.000 0.230 139 R C 1.396 177.677 176.300 -0.031 0.000 1.111 139 R CA 1.018 57.091 56.100 -0.045 0.000 0.976 139 R CB 0.263 30.540 30.300 -0.038 0.000 0.870 139 R HN 0.311 nan 8.270 nan 0.000 0.445 140 E N 0.266 120.449 120.200 -0.028 0.000 2.047 140 E HA -0.152 4.199 4.350 0.001 0.000 0.191 140 E C 1.896 178.484 176.600 -0.020 0.000 0.987 140 E CA 1.019 57.408 56.400 -0.020 0.000 0.799 140 E CB -0.093 29.596 29.700 -0.018 0.000 0.752 140 E HN 0.172 nan 8.360 nan 0.000 0.449 141 R N 0.221 120.705 120.500 -0.026 0.000 2.081 141 R HA -0.077 4.263 4.340 0.001 0.000 0.235 141 R C 0.948 177.234 176.300 -0.024 0.000 1.131 141 R CA 0.322 56.408 56.100 -0.024 0.000 0.960 141 R CB -0.341 29.942 30.300 -0.029 0.000 0.856 141 R HN 0.118 nan 8.270 nan 0.000 0.436 145 S N 0.449 116.142 115.700 -0.011 0.000 2.383 145 S HA 0.018 4.489 4.470 0.001 0.000 0.227 145 S C 1.599 176.191 174.600 -0.013 0.000 1.026 145 S CA 1.612 59.807 58.200 -0.009 0.000 0.981 145 S CB -0.274 62.923 63.200 -0.006 0.000 0.818 145 S HN 0.464 nan 8.310 nan 0.000 0.472 146 L N 0.238 121.449 121.223 -0.019 0.000 2.477 146 L HA 0.223 4.564 4.340 0.001 0.000 0.220 146 L C 1.452 178.304 176.870 -0.031 0.000 1.106 146 L CA 0.375 55.198 54.840 -0.027 0.000 0.851 146 L CB -0.430 41.607 42.059 -0.037 0.000 0.994 146 L HN 0.483 nan 8.230 nan 0.000 0.462 147 G N 1.627 110.413 108.800 -0.023 0.000 2.212 147 G HA2 -0.268 3.693 3.960 0.001 0.000 0.255 147 G HA3 -0.268 3.693 3.960 0.001 0.000 0.255 147 G C 0.038 174.921 174.900 -0.027 0.000 1.062 147 G CA -0.266 44.822 45.100 -0.021 0.000 0.815 147 G HN 0.270 nan 8.290 nan 0.000 0.497 148 I N 2.034 122.590 120.570 -0.024 0.000 2.471 148 I HA 0.242 4.412 4.170 0.001 0.000 0.286 148 I C -0.702 175.434 176.117 0.032 0.000 1.079 148 I CA -1.791 59.496 61.300 -0.021 0.000 1.398 148 I CB 0.722 38.712 38.000 -0.016 0.000 1.403 148 I HN 0.066 nan 8.210 nan 0.000 0.530 149 P HA 0.140 nan 4.420 nan 0.000 0.274 149 P C -0.070 177.318 177.300 0.148 0.000 1.256 149 P CA -0.334 62.831 63.100 0.109 0.000 0.795 149 P CB 0.818 32.599 31.700 0.136 0.000 1.038 150 D N 0.438 120.895 120.400 0.095 0.000 2.182 150 D HA -0.130 4.510 4.640 0.001 0.000 0.201 150 D C 1.784 178.115 176.300 0.051 0.000 0.986 150 D CA 1.701 55.738 54.000 0.061 0.000 0.847 150 D CB -0.592 40.226 40.800 0.030 0.000 0.942 150 D HN 0.459 nan 8.370 nan 0.000 0.467 151 A N -0.620 122.239 122.820 0.066 0.000 2.168 151 A HA -0.012 4.308 4.320 0.001 0.000 0.215 151 A C 0.170 177.606 177.584 -0.247 0.000 1.152 151 A CA 0.324 52.306 52.037 -0.092 0.000 0.716 151 A CB -0.253 18.668 19.000 -0.131 0.000 0.794 151 A HN 0.148 nan 8.150 nan 0.000 0.465 152 W N -1.548 119.733 121.300 -0.033 0.000 2.666 152 W HA 0.554 5.214 4.660 0.001 0.000 0.334 152 W C -0.364 176.128 176.519 -0.045 0.000 1.051 152 W CA -0.314 57.006 57.345 -0.042 0.000 1.224 152 W CB 1.460 30.893 29.460 -0.045 0.000 1.405 152 W HN -0.195 nan 8.180 nan 0.000 0.513 153 T N 2.031 116.687 114.554 0.169 0.000 2.856 153 T HA 0.439 4.789 4.350 0.001 0.000 0.283 153 T C -0.753 173.993 174.700 0.076 0.000 1.008 153 T CA -0.655 61.491 62.100 0.077 0.000 0.997 153 T CB 1.375 70.249 68.868 0.010 0.000 0.992 153 T HN 0.071 nan 8.240 nan 0.000 0.454 154 V N 5.062 124.994 119.914 0.029 0.000 2.408 154 V HA 0.212 4.333 4.120 0.001 0.000 0.267 154 V C 1.075 177.156 176.094 -0.022 0.000 1.047 154 V CA -0.055 62.242 62.300 -0.005 0.000 0.937 154 V CB 0.601 32.410 31.823 -0.023 0.000 0.999 154 V HN 0.813 nan 8.190 nan 0.000 0.472 155 L N 5.006 126.209 121.223 -0.034 0.000 2.084 155 L HA 0.282 4.623 4.340 0.001 0.000 0.202 155 L C 0.263 177.109 176.870 -0.040 0.000 1.074 155 L CA 1.168 55.986 54.840 -0.036 0.000 0.757 155 L CB 0.059 42.094 42.059 -0.040 0.000 0.918 155 L HN 0.413 nan 8.230 nan 0.000 0.444 156 L N -1.619 119.577 121.223 -0.046 0.000 2.568 156 L HA 0.480 4.820 4.340 0.001 0.000 0.257 156 L C -1.387 175.457 176.870 -0.044 0.000 1.024 156 L CA -0.705 54.109 54.840 -0.042 0.000 0.854 156 L CB 2.787 44.838 42.059 -0.013 0.000 1.460 156 L HN -0.415 nan 8.230 nan 0.000 0.409 157 V N 2.196 122.076 119.914 -0.055 0.000 2.487 157 V HA 0.478 4.598 4.120 0.001 0.000 0.298 157 V C -0.324 175.760 176.094 -0.018 0.000 1.028 157 V CA -0.343 61.932 62.300 -0.042 0.000 0.860 157 V CB 2.040 33.815 31.823 -0.080 0.000 0.991 157 V HN 0.439 nan 8.190 nan 0.000 0.427 158 I N 4.408 124.998 120.570 0.033 0.000 2.306 158 I HA 0.562 4.732 4.170 0.001 0.000 0.288 158 I C 0.703 176.855 176.117 0.059 0.000 1.036 158 I CA -0.294 61.040 61.300 0.058 0.000 1.221 158 I CB 1.395 39.448 38.000 0.088 0.000 1.385 158 I HN 0.692 nan 8.210 nan 0.000 0.472 159 A N 8.112 130.982 122.820 0.084 0.000 2.388 159 A HA 0.793 5.113 4.320 0.001 0.000 0.257 159 A C -0.476 177.134 177.584 0.042 0.000 1.095 159 A CA -0.070 52.022 52.037 0.091 0.000 0.791 159 A CB 0.481 19.650 19.000 0.281 0.000 1.029 159 A HN 0.729 nan 8.150 nan 0.000 0.489 160 L N 1.292 122.437 121.223 -0.131 0.000 2.409 160 L HA 0.829 5.170 4.340 0.001 0.000 0.262 160 L C 0.349 177.009 176.870 -0.351 0.000 0.992 160 L CA -0.286 54.482 54.840 -0.120 0.000 0.817 160 L CB 2.715 44.755 42.059 -0.032 0.000 1.350 160 L HN 1.072 nan 8.230 nan 0.000 0.411 161 G N 0.786 109.508 108.800 -0.130 0.000 2.322 161 G HA2 0.166 4.126 3.960 0.001 0.000 0.295 161 G HA3 0.166 4.126 3.960 0.001 0.000 0.295 161 G C -2.175 172.901 174.900 0.295 0.000 1.369 161 G CA -0.849 44.227 45.100 -0.040 0.000 0.821 161 G HN 0.447 nan 8.290 nan 0.000 0.536 162 K N 1.012 121.557 120.400 0.241 0.000 2.349 162 K HA 0.425 4.745 4.320 0.001 0.000 0.288 162 K C -2.245 174.497 176.600 0.237 0.000 1.058 162 K CA -1.250 55.154 56.287 0.195 0.000 0.953 162 K CB 0.734 33.301 32.500 0.111 0.000 0.997 162 K HN 0.080 nan 8.250 nan 0.000 0.477 163 P HA -0.013 nan 4.420 nan 0.000 0.268 163 P C -1.027 176.234 177.300 -0.065 0.000 1.205 163 P CA 0.098 63.160 63.100 -0.063 0.000 0.771 163 P CB 1.127 32.779 31.700 -0.080 0.000 0.858 164 A N 2.260 124.992 122.820 -0.147 0.000 2.594 164 A HA 0.268 4.588 4.320 0.001 0.000 0.292 164 A C 0.060 177.564 177.584 -0.132 0.000 1.026 164 A CA -0.157 51.822 52.037 -0.096 0.000 0.983 164 A CB -0.206 18.767 19.000 -0.045 0.000 1.233 164 A HN 0.595 nan 8.150 nan 0.000 0.519 165 E N -0.868 119.229 120.200 -0.171 0.000 2.433 165 E HA 0.622 4.973 4.350 0.001 0.000 0.278 165 E C -0.677 175.842 176.600 -0.135 0.000 0.976 165 E CA -0.711 55.595 56.400 -0.158 0.000 0.793 165 E CB 1.190 30.764 29.700 -0.209 0.000 1.311 165 E HN 0.112 nan 8.360 nan 0.000 0.460 166 T N -1.083 113.404 114.554 -0.112 0.000 2.888 166 T HA 0.636 4.986 4.350 0.001 0.000 0.284 166 T C -0.378 174.258 174.700 -0.106 0.000 1.017 166 T CA -0.707 61.331 62.100 -0.102 0.000 1.022 166 T CB 1.365 70.177 68.868 -0.092 0.000 1.013 166 T HN 0.309 nan 8.240 nan 0.000 0.465 167 V N 2.787 122.640 119.914 -0.101 0.000 2.604 167 V HA 0.734 4.854 4.120 0.001 0.000 0.305 167 V C 0.095 176.100 176.094 -0.149 0.000 1.043 167 V CA -0.843 61.402 62.300 -0.092 0.000 0.888 167 V CB 1.566 33.377 31.823 -0.021 0.000 0.995 167 V HN 1.080 nan 8.190 nan 0.000 0.429 168 V N 2.502 122.262 119.914 -0.256 0.000 2.864 168 V HA 0.702 4.822 4.120 0.001 0.000 0.314 168 V C -0.549 175.423 176.094 -0.204 0.000 1.073 168 V CA -0.858 61.291 62.300 -0.253 0.000 0.956 168 V CB 2.079 33.681 31.823 -0.367 0.000 1.023 168 V HN 0.675 nan 8.190 nan 0.000 0.435 169 I N 2.360 122.866 120.570 -0.106 0.000 2.353 169 I HA 0.421 4.591 4.170 0.001 0.000 0.293 169 I C -0.661 175.451 176.117 -0.008 0.000 0.992 169 I CA -0.181 61.096 61.300 -0.040 0.000 1.268 169 I CB 1.352 39.349 38.000 -0.005 0.000 1.387 169 I HN 0.671 nan 8.210 nan 0.000 0.478 170 D N 7.136 127.567 120.400 0.051 0.000 2.329 170 D HA 0.204 4.844 4.640 0.001 0.000 0.232 170 D C -0.398 175.952 176.300 0.083 0.000 1.088 170 D CA -0.358 53.704 54.000 0.102 0.000 0.835 170 D CB 1.402 42.325 40.800 0.205 0.000 1.078 170 D HN 0.452 nan 8.370 nan 0.000 0.495 171 Q N 1.720 121.557 119.800 0.063 0.000 2.313 171 Q HA 0.362 4.702 4.340 0.001 0.000 0.266 171 Q C 0.342 176.375 176.000 0.055 0.000 0.989 171 Q CA 0.032 55.865 55.803 0.052 0.000 0.890 171 Q CB 1.334 30.095 28.738 0.038 0.000 1.200 171 Q HN 0.532 nan 8.270 nan 0.000 0.396 172 I N -2.356 118.244 120.570 0.050 0.000 2.957 172 I HA 0.762 4.932 4.170 0.001 0.000 0.310 172 I C -0.241 175.894 176.117 0.029 0.000 1.063 172 I CA -1.272 60.053 61.300 0.042 0.000 1.033 172 I CB 1.423 39.450 38.000 0.045 0.000 1.230 172 I HN 0.325 nan 8.210 nan 0.000 0.447 173 K N 2.653 123.065 120.400 0.021 0.000 2.098 173 K HA 0.646 4.966 4.320 0.001 0.000 0.257 173 K C -2.849 173.758 176.600 0.011 0.000 0.999 173 K CA -1.726 54.569 56.287 0.014 0.000 0.924 173 K CB -0.629 31.876 32.500 0.009 0.000 1.028 173 K HN 0.598 nan 8.250 nan 0.000 0.466 174 P HA 0.135 nan 4.420 nan 0.000 0.264 174 P C 0.932 178.233 177.300 0.001 0.000 1.183 174 P CA 1.906 65.011 63.100 0.007 0.000 0.763 174 P CB 0.727 32.431 31.700 0.007 0.000 0.807 175 G N 1.600 110.400 108.800 -0.001 0.000 2.195 175 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 175 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 175 G C 0.130 175.020 174.900 -0.017 0.000 0.984 175 G CA -0.190 44.904 45.100 -0.009 0.000 0.633 175 G HN 0.495 nan 8.290 nan 0.000 0.525 176 D N 0.865 121.258 120.400 -0.013 0.000 2.377 176 D HA 0.415 5.055 4.640 0.001 0.000 0.245 176 D C 0.199 176.480 176.300 -0.031 0.000 1.196 176 D CA -0.282 53.705 54.000 -0.021 0.000 0.962 176 D CB 0.526 41.322 40.800 -0.005 0.000 1.127 176 D HN 0.120 nan 8.370 nan 0.000 0.471 177 D N 0.404 120.772 120.400 -0.053 0.000 2.383 177 D HA 0.027 4.667 4.640 0.001 0.000 0.252 177 D C 0.922 177.189 176.300 -0.056 0.000 1.166 177 D CA -0.340 53.610 54.000 -0.084 0.000 0.879 177 D CB 0.590 41.312 40.800 -0.131 0.000 1.164 177 D HN 0.235 nan 8.370 nan 0.000 0.462 178 I N 1.035 121.560 120.570 -0.075 0.000 3.793 178 I HA 0.182 4.352 4.170 0.001 0.000 0.315 178 I C 0.685 176.743 176.117 -0.098 0.000 1.275 178 I CA -0.141 61.140 61.300 -0.032 0.000 1.214 178 I CB -0.289 37.718 38.000 0.011 0.000 1.018 178 I HN 0.054 nan 8.210 nan 0.000 0.439 179 R N 2.068 122.390 120.500 -0.296 0.000 2.442 179 R HA 0.252 4.593 4.340 0.001 0.000 0.291 179 R C -0.497 175.709 176.300 -0.158 0.000 1.069 179 R CA -0.550 55.185 56.100 -0.608 0.000 1.022 179 R CB 0.219 29.939 30.300 -0.967 0.000 0.976 179 R HN 0.344 nan 8.270 nan 0.000 0.443 180 Y N 1.943 122.357 120.300 0.190 0.000 2.385 180 Y HA 0.305 4.856 4.550 0.001 0.000 0.346 180 Y C 0.092 176.160 175.900 0.281 0.000 1.270 180 Y CA -1.161 57.038 58.100 0.165 0.000 1.472 180 Y CB 0.378 38.903 38.460 0.109 0.000 1.354 180 Y HN 0.576 nan 8.280 nan 0.000 0.611 181 W N 0.062 121.429 121.300 0.112 0.000 3.059 181 W HA 0.560 5.221 4.660 0.001 0.000 0.329 181 W C -1.959 174.583 176.519 0.038 0.000 1.246 181 W CA -1.360 56.032 57.345 0.079 0.000 1.190 181 W CB 1.575 31.011 29.460 -0.040 0.000 1.423 181 W HN 0.778 nan 8.180 nan 0.000 0.571 182 R N 2.468 123.086 120.500 0.196 0.000 2.445 182 R HA 0.286 4.627 4.340 0.001 0.000 0.308 182 R C -0.137 176.226 176.300 0.104 0.000 0.961 182 R CA -0.274 55.844 56.100 0.029 0.000 0.862 182 R CB 1.334 31.648 30.300 0.023 0.000 1.144 182 R HN 0.523 nan 8.270 nan 0.000 0.447 183 D N 2.770 123.153 120.400 -0.028 0.000 2.451 183 D HA 0.073 4.714 4.640 0.001 0.000 0.259 183 D C 0.311 176.628 176.300 0.028 0.000 1.201 183 D CA -0.460 53.595 54.000 0.092 0.000 1.028 183 D CB 0.785 41.618 40.800 0.056 0.000 1.095 183 D HN 0.210 nan 8.370 nan 0.000 0.539 184 K N -0.740 119.627 120.400 -0.056 0.000 2.439 184 K HA -0.087 4.234 4.320 0.001 0.000 0.197 184 K C 1.138 177.613 176.600 -0.208 0.000 1.041 184 K CA 0.741 56.935 56.287 -0.154 0.000 0.970 184 K CB -0.541 31.829 32.500 -0.217 0.000 0.773 184 K HN 0.557 nan 8.250 nan 0.000 0.479 185 H N -0.947 118.141 119.070 0.030 0.000 2.526 185 H HA 0.126 4.683 4.556 0.001 0.000 0.274 185 H C 1.094 176.411 175.328 -0.018 0.000 0.999 185 H CA 0.317 56.369 56.048 0.006 0.000 1.157 185 H CB 0.484 30.252 29.762 0.010 0.000 1.407 185 H HN 0.370 nan 8.280 nan 0.000 0.568 186 G N 1.011 109.838 108.800 0.045 0.000 2.159 186 G HA2 -0.293 3.667 3.960 0.001 0.000 0.256 186 G HA3 -0.293 3.667 3.960 0.001 0.000 0.256 186 G C 0.187 175.068 174.900 -0.033 0.000 0.977 186 G CA 0.054 45.144 45.100 -0.016 0.000 0.652 186 G HN 0.332 nan 8.290 nan 0.000 0.531 187 I N 0.995 121.564 120.570 -0.002 0.000 2.441 187 I HA 0.317 4.487 4.170 0.001 0.000 0.287 187 I C 0.787 176.855 176.117 -0.081 0.000 1.049 187 I CA -0.911 60.352 61.300 -0.063 0.000 1.381 187 I CB 0.845 38.790 38.000 -0.091 0.000 1.409 187 I HN 0.213 nan 8.210 nan 0.000 0.523 188 H N 6.040 124.975 119.070 -0.225 0.000 2.580 188 H HA 0.301 4.857 4.556 0.001 0.000 0.322 188 H C -0.821 174.307 175.328 -0.334 0.000 1.082 188 H CA 0.023 55.933 56.048 -0.231 0.000 1.383 188 H CB 0.457 30.093 29.762 -0.210 0.000 1.450 188 H HN 0.440 nan 8.280 nan 0.000 0.505 189 H N 4.341 122.831 119.070 -0.965 0.000 2.481 189 H HA 0.329 4.886 4.556 0.001 0.000 0.333 189 H C -0.834 174.144 175.328 -0.584 0.000 1.066 189 H CA -0.906 54.652 56.048 -0.817 0.000 1.209 189 H CB 1.587 30.528 29.762 -1.369 0.000 1.445 189 H HN 0.321 nan 8.280 nan 0.000 0.488 190 V N 6.040 125.860 119.914 -0.158 0.000 2.326 190 V HA 0.189 4.309 4.120 0.001 0.000 0.281 190 V C -2.298 173.848 176.094 0.088 0.000 1.015 190 V CA -1.880 60.438 62.300 0.031 0.000 0.823 190 V CB 1.240 33.109 31.823 0.077 0.000 1.009 190 V HN 0.603 nan 8.190 nan 0.000 0.436 191 P HA 0.314 nan 4.420 nan 0.000 0.276 191 P C -0.681 176.681 177.300 0.102 0.000 1.235 191 P CA -0.250 62.929 63.100 0.132 0.000 0.772 191 P CB 0.609 32.392 31.700 0.139 0.000 0.871 192 K N 3.605 124.054 120.400 0.081 0.000 2.426 192 K HA 0.356 4.676 4.320 0.001 0.000 0.254 192 K C 0.237 176.870 176.600 0.055 0.000 0.936 192 K CA -0.676 55.651 56.287 0.068 0.000 0.801 192 K CB 2.257 34.792 32.500 0.059 0.000 1.139 192 K HN 0.391 nan 8.250 nan 0.000 0.424 193 R N 1.523 122.053 120.500 0.050 0.000 2.679 193 R HA 0.052 4.392 4.340 0.001 0.000 0.268 193 R C 0.597 176.919 176.300 0.036 0.000 1.044 193 R CA -0.155 55.968 56.100 0.040 0.000 1.105 193 R CB 0.355 30.677 30.300 0.037 0.000 0.989 193 R HN 0.370 nan 8.270 nan 0.000 0.447 194 Q N 0.800 120.618 119.800 0.030 0.000 2.180 194 Q HA 0.083 4.423 4.340 0.001 0.000 0.241 194 Q C 1.064 177.078 176.000 0.024 0.000 0.970 194 Q CA -0.356 55.462 55.803 0.026 0.000 0.919 194 Q CB 1.308 30.060 28.738 0.024 0.000 1.222 194 Q HN 0.444 nan 8.270 nan 0.000 0.482 195 V N 1.041 120.968 119.914 0.021 0.000 2.490 195 V HA -0.224 3.896 4.120 0.001 0.000 0.250 195 V C 1.113 177.217 176.094 0.018 0.000 1.061 195 V CA 2.033 64.345 62.300 0.020 0.000 1.064 195 V CB -0.112 31.722 31.823 0.018 0.000 0.670 195 V HN 0.631 nan 8.190 nan 0.000 0.461 196 D N -0.567 119.843 120.400 0.016 0.000 2.218 196 D HA -0.189 4.452 4.640 0.001 0.000 0.204 196 D C 2.025 178.334 176.300 0.015 0.000 0.976 196 D CA 1.551 55.559 54.000 0.014 0.000 0.853 196 D CB 0.140 40.948 40.800 0.013 0.000 0.939 196 D HN 0.695 nan 8.370 nan 0.000 0.481 197 E N 0.236 120.446 120.200 0.017 0.000 2.122 197 E HA -0.034 4.316 4.350 0.001 0.000 0.190 197 E C 2.287 178.898 176.600 0.019 0.000 0.977 197 E CA 0.112 56.522 56.400 0.017 0.000 0.820 197 E CB 0.159 29.871 29.700 0.019 0.000 0.770 197 E HN 0.187 nan 8.360 nan 0.000 0.462 198 L N 0.822 122.057 121.223 0.021 0.000 2.156 198 L HA 0.011 4.352 4.340 0.001 0.000 0.208 198 L C 0.940 177.821 176.870 0.019 0.000 1.095 198 L CA 0.257 55.110 54.840 0.022 0.000 0.770 198 L CB -0.155 41.919 42.059 0.025 0.000 0.914 198 L HN 0.147 nan 8.230 nan 0.000 0.439 199 L N 1.248 122.481 121.223 0.017 0.000 2.367 199 L HA 0.202 4.542 4.340 0.001 0.000 0.275 199 L C -0.175 176.703 176.870 0.014 0.000 1.129 199 L CA -0.182 54.667 54.840 0.015 0.000 0.839 199 L CB 1.047 43.114 42.059 0.014 0.000 1.133 199 L HN -0.080 nan 8.230 nan 0.000 0.453 200 V N -0.201 119.720 119.914 0.013 0.000 3.102 200 V HA 0.853 4.973 4.120 0.001 0.000 0.312 200 V C -0.198 175.902 176.094 0.010 0.000 1.135 200 V CA -0.571 61.736 62.300 0.011 0.000 1.022 200 V CB 2.000 33.830 31.823 0.012 0.000 1.056 200 V HN 0.765 nan 8.190 nan 0.000 0.436 201 T N -1.030 113.530 114.554 0.009 0.000 2.942 201 T HA 0.780 5.131 4.350 0.001 0.000 0.289 201 T C 1.065 175.770 174.700 0.008 0.000 1.044 201 T CA -0.089 62.016 62.100 0.008 0.000 1.023 201 T CB 1.728 70.600 68.868 0.007 0.000 1.123 201 T HN 1.633 nan 8.240 nan 0.000 0.512 202 A N 0.365 123.189 122.820 0.007 0.000 1.933 202 A HA -0.046 4.274 4.320 0.001 0.000 0.218 202 A C 2.373 179.960 177.584 0.006 0.000 1.175 202 A CA 2.066 54.107 52.037 0.007 0.000 0.628 202 A CB -1.262 17.741 19.000 0.006 0.000 0.814 202 A HN 0.934 nan 8.150 nan 0.000 0.444 203 E N -0.197 120.006 120.200 0.006 0.000 2.077 203 E HA -0.242 4.108 4.350 0.001 0.000 0.193 203 E C 2.157 178.761 176.600 0.005 0.000 0.989 203 E CA 1.714 58.117 56.400 0.005 0.000 0.800 203 E CB -0.543 29.160 29.700 0.005 0.000 0.746 203 E HN 0.843 nan 8.360 nan 0.000 0.452 204 Q N -0.379 119.425 119.800 0.006 0.000 2.084 204 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 204 Q C 2.600 178.604 176.000 0.006 0.000 0.978 204 Q CA 1.857 57.664 55.803 0.006 0.000 0.844 204 Q CB -0.287 28.456 28.738 0.007 0.000 0.898 204 Q HN 0.435 nan 8.270 nan 0.000 0.426 205 L N 0.073 121.301 121.223 0.007 0.000 2.083 205 L HA -0.185 4.155 4.340 0.001 0.000 0.209 205 L C 2.383 179.256 176.870 0.006 0.000 1.083 205 L CA 1.208 56.053 54.840 0.007 0.000 0.752 205 L CB -0.356 41.708 42.059 0.008 0.000 0.899 205 L HN 0.174 nan 8.230 nan 0.000 0.433 206 R N -0.769 119.735 120.500 0.006 0.000 2.153 206 R HA -0.019 4.322 4.340 0.001 0.000 0.218 206 R C 0.701 177.003 176.300 0.004 0.000 1.072 206 R CA 0.416 56.519 56.100 0.005 0.000 0.990 206 R CB 0.106 30.409 30.300 0.004 0.000 0.889 206 R HN 0.244 nan 8.270 nan 0.000 0.452 207 E N 0.000 120.203 120.200 0.004 0.000 2.725 207 E HA 0.000 4.350 4.350 0.001 0.000 0.291 207 E CA 0.000 56.402 56.400 0.004 0.000 0.976 207 E CB 0.000 29.702 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440