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 1xeb_1_G DATA FIRST_RESID 3 DATA SEQUENCE LDWTCKHHAD LTLKELYALL QLRTEVFVVE QKCPYQEVDG LDLVGDTHHL DATA SEQUENCE XAWRDGQLLA YLRLLDPVRH EGQVVIGRVV SSSAARGQGL GHQLXERALQ DATA SEQUENCE AAERLWLDTP VYLSAQAHLQ AYYGRYGFVA VTEVYLEDDI PHIGXRR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.878 176.870 0.014 0.000 1.165 3 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 4 D N 2.133 122.507 120.400 -0.043 0.000 2.453 4 D HA 0.310 4.950 4.640 0.000 0.000 0.238 4 D C -0.987 175.346 176.300 0.054 0.000 1.088 4 D CA -0.187 53.861 54.000 0.079 0.000 0.854 4 D CB 1.364 42.230 40.800 0.110 0.000 1.076 4 D HN 0.170 nan 8.370 nan 0.000 0.533 5 W N 1.127 122.524 121.300 0.161 0.000 2.253 5 W HA 0.453 5.113 4.660 0.000 0.000 0.348 5 W C 0.951 177.576 176.519 0.176 0.000 1.229 5 W CA -0.239 57.207 57.345 0.169 0.000 1.335 5 W CB 1.205 30.737 29.460 0.120 0.000 1.165 5 W HN 0.049 nan 8.180 nan 0.000 0.631 6 T N 0.467 115.291 114.554 0.449 0.000 3.289 6 T HA 0.248 4.598 4.350 0.000 0.000 0.370 6 T C -2.032 172.866 174.700 0.330 0.000 1.546 6 T CA -0.829 61.467 62.100 0.326 0.000 1.144 6 T CB 0.247 69.278 68.868 0.273 0.000 1.379 6 T HN 0.651 nan 8.240 nan 0.000 0.478 7 C N 6.658 126.122 119.300 0.273 0.000 2.437 7 C HA 0.696 5.156 4.460 0.000 0.000 0.307 7 C C -0.325 174.836 174.990 0.285 0.000 1.093 7 C CA -0.535 58.656 59.018 0.287 0.000 1.463 7 C CB -1.245 26.636 27.740 0.235 0.000 1.926 7 C HN 0.885 nan 8.230 nan 0.000 0.420 8 K N 3.555 124.116 120.400 0.268 0.000 2.118 8 K HA 0.360 4.680 4.320 0.000 0.000 0.254 8 K C -0.018 176.597 176.600 0.025 0.000 0.961 8 K CA -0.561 55.831 56.287 0.174 0.000 0.876 8 K CB 0.950 33.545 32.500 0.160 0.000 1.077 8 K HN 0.751 nan 8.250 nan 0.000 0.440 9 H N 2.230 121.132 119.070 -0.280 0.000 2.707 9 H HA -0.030 4.526 4.556 0.000 0.000 0.359 9 H C 0.968 176.205 175.328 -0.153 0.000 1.113 9 H CA 0.472 56.191 56.048 -0.549 0.000 1.422 9 H CB 0.878 30.386 29.762 -0.423 0.000 1.443 9 H HN 0.815 nan 8.280 nan 0.000 0.591 10 H N 2.655 121.617 119.070 -0.179 0.000 2.518 10 H HA -0.036 4.520 4.556 0.000 0.000 0.292 10 H C 1.483 176.912 175.328 0.169 0.000 1.068 10 H CA 1.330 57.437 56.048 0.099 0.000 1.275 10 H CB -0.086 29.746 29.762 0.118 0.000 1.375 10 H HN 0.515 nan 8.280 nan 0.000 0.563 11 A N 0.626 123.394 122.820 -0.087 0.000 2.119 11 A HA -0.071 4.249 4.320 0.000 0.000 0.216 11 A C 1.349 178.946 177.584 0.022 0.000 1.152 11 A CA 1.118 53.142 52.037 -0.022 0.000 0.708 11 A CB 0.058 18.995 19.000 -0.104 0.000 0.805 11 A HN 0.481 nan 8.150 nan 0.000 0.460 12 D N -0.464 119.964 120.400 0.047 0.000 2.360 12 D HA 0.177 4.817 4.640 0.000 0.000 0.210 12 D C 0.411 176.732 176.300 0.036 0.000 1.047 12 D CA -0.042 53.975 54.000 0.028 0.000 0.854 12 D CB 0.018 40.834 40.800 0.028 0.000 0.936 12 D HN 0.358 nan 8.370 nan 0.000 0.514 13 L N 1.503 122.754 121.223 0.047 0.000 2.506 13 L HA 0.046 4.386 4.340 0.000 0.000 0.281 13 L C 1.269 178.149 176.870 0.016 0.000 1.228 13 L CA 0.289 55.146 54.840 0.027 0.000 0.850 13 L CB 0.340 42.391 42.059 -0.014 0.000 1.110 13 L HN 0.006 nan 8.230 nan 0.000 0.496 14 T N -0.847 113.712 114.554 0.008 0.000 2.944 14 T HA 0.391 4.741 4.350 0.000 0.000 0.284 14 T C 1.233 175.939 174.700 0.010 0.000 1.010 14 T CA -0.945 61.152 62.100 -0.005 0.000 1.025 14 T CB 1.192 70.039 68.868 -0.035 0.000 1.079 14 T HN 0.457 nan 8.240 nan 0.000 0.516 15 L N 0.320 121.547 121.223 0.006 0.000 2.042 15 L HA -0.117 4.223 4.340 0.000 0.000 0.210 15 L C 2.745 179.649 176.870 0.056 0.000 1.076 15 L CA 1.305 56.158 54.840 0.022 0.000 0.749 15 L CB -0.496 41.559 42.059 -0.007 0.000 0.893 15 L HN 0.637 nan 8.230 nan 0.000 0.432 16 K N 0.249 120.667 120.400 0.030 0.000 2.097 16 K HA -0.153 4.167 4.320 0.000 0.000 0.206 16 K C 1.921 178.633 176.600 0.187 0.000 1.049 16 K CA 1.268 57.603 56.287 0.079 0.000 0.933 16 K CB -0.253 32.244 32.500 -0.005 0.000 0.717 16 K HN 0.450 nan 8.250 nan 0.000 0.442 17 E N 0.863 121.145 120.200 0.135 0.000 2.028 17 E HA -0.114 4.236 4.350 0.000 0.000 0.191 17 E C 2.148 178.827 176.600 0.131 0.000 0.988 17 E CA 0.651 57.193 56.400 0.236 0.000 0.799 17 E CB -0.139 29.651 29.700 0.150 0.000 0.755 17 E HN 0.115 nan 8.360 nan 0.000 0.447 18 L N 0.185 121.439 121.223 0.051 0.000 1.989 18 L HA -0.252 4.088 4.340 0.000 0.000 0.211 18 L C 2.483 179.366 176.870 0.022 0.000 1.071 18 L CA 1.560 56.388 54.840 -0.020 0.000 0.749 18 L CB -0.302 41.756 42.059 -0.003 0.000 0.890 18 L HN 0.245 nan 8.230 nan 0.000 0.431 19 Y N 0.099 120.389 120.300 -0.018 0.000 2.097 19 Y HA -0.366 4.184 4.550 0.000 0.000 0.282 19 Y C 2.495 178.387 175.900 -0.014 0.000 1.152 19 Y CA 1.983 60.076 58.100 -0.011 0.000 1.136 19 Y CB -0.372 38.094 38.460 0.009 0.000 0.975 19 Y HN 0.287 nan 8.280 nan 0.000 0.498 20 A N 0.478 123.413 122.820 0.192 0.000 1.873 20 A HA -0.283 4.037 4.320 0.000 0.000 0.218 20 A C 2.111 179.614 177.584 -0.134 0.000 1.193 20 A CA 2.437 54.527 52.037 0.089 0.000 0.629 20 A CB -1.511 17.671 19.000 0.303 0.000 0.826 20 A HN 0.673 nan 8.150 nan 0.000 0.447 21 L N -1.507 119.598 121.223 -0.197 0.000 2.131 21 L HA -0.042 4.298 4.340 0.000 0.000 0.210 21 L C 2.101 178.772 176.870 -0.331 0.000 1.092 21 L CA 1.671 56.256 54.840 -0.426 0.000 0.759 21 L CB -0.927 40.699 42.059 -0.721 0.000 0.903 21 L HN 0.302 nan 8.230 nan 0.000 0.435 22 L N -0.647 120.424 121.223 -0.252 0.000 2.109 22 L HA -0.101 4.239 4.340 0.000 0.000 0.207 22 L C 2.948 179.696 176.870 -0.205 0.000 1.086 22 L CA 1.370 56.089 54.840 -0.201 0.000 0.760 22 L CB -0.690 41.242 42.059 -0.212 0.000 0.910 22 L HN 0.535 nan 8.230 nan 0.000 0.437 23 Q N 0.603 120.230 119.800 -0.288 0.000 2.050 23 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 23 Q C 2.299 178.219 176.000 -0.133 0.000 0.980 23 Q CA 1.818 57.471 55.803 -0.250 0.000 0.840 23 Q CB -0.168 28.406 28.738 -0.272 0.000 0.898 23 Q HN 0.402 nan 8.270 nan 0.000 0.424 24 L N 1.053 122.200 121.223 -0.128 0.000 2.005 24 L HA -0.126 4.214 4.340 0.000 0.000 0.207 24 L C 2.548 179.403 176.870 -0.026 0.000 1.072 24 L CA 1.744 56.530 54.840 -0.090 0.000 0.744 24 L CB -0.432 41.558 42.059 -0.114 0.000 0.895 24 L HN 0.094 nan 8.230 nan 0.000 0.433 25 R N -1.324 119.201 120.500 0.043 0.000 2.159 25 R HA -0.145 4.195 4.340 0.000 0.000 0.237 25 R C 1.967 178.427 176.300 0.266 0.000 1.131 25 R CA 1.866 58.124 56.100 0.264 0.000 0.982 25 R CB -0.409 30.072 30.300 0.303 0.000 0.868 25 R HN 0.468 nan 8.270 nan 0.000 0.453 26 T N 0.381 114.990 114.554 0.091 0.000 2.851 26 T HA -0.125 4.226 4.350 0.000 0.000 0.262 26 T C 1.563 176.300 174.700 0.061 0.000 1.043 26 T CA 1.402 63.547 62.100 0.075 0.000 1.140 26 T CB -0.057 68.800 68.868 -0.018 0.000 0.872 26 T HN 0.535 nan 8.240 nan 0.000 0.446 27 E N 1.239 121.441 120.200 0.003 0.000 2.153 27 E HA -0.088 4.262 4.350 0.000 0.000 0.194 27 E C 1.877 178.458 176.600 -0.031 0.000 0.988 27 E CA 0.998 57.389 56.400 -0.015 0.000 0.811 27 E CB -0.392 29.285 29.700 -0.038 0.000 0.746 27 E HN 0.303 nan 8.360 nan 0.000 0.466 28 V N 0.201 120.067 119.914 -0.080 0.000 2.326 28 V HA -0.090 4.031 4.120 0.000 0.000 0.237 28 V C 2.115 178.128 176.094 -0.135 0.000 1.044 28 V CA 1.420 63.604 62.300 -0.194 0.000 1.035 28 V CB -0.785 30.776 31.823 -0.437 0.000 0.675 28 V HN 0.207 nan 8.190 nan 0.000 0.470 29 F N 0.133 120.138 119.950 0.091 0.000 2.102 29 F HA -0.147 4.380 4.527 0.000 0.000 0.298 29 F C 2.313 178.209 175.800 0.161 0.000 1.105 29 F CA 1.608 59.685 58.000 0.128 0.000 1.239 29 F CB -0.521 38.613 39.000 0.223 0.000 0.991 29 F HN -0.062 nan 8.300 nan 0.000 0.474 30 V N -1.108 119.024 119.914 0.362 0.000 2.426 30 V HA -0.130 3.990 4.120 0.000 0.000 0.242 30 V C 1.929 178.109 176.094 0.143 0.000 1.036 30 V CA 1.045 63.506 62.300 0.269 0.000 1.044 30 V CB -0.182 31.761 31.823 0.199 0.000 0.688 30 V HN 0.105 nan 8.190 nan 0.000 0.462 31 V N 1.176 121.143 119.914 0.089 0.000 2.326 31 V HA -0.124 3.996 4.120 0.000 0.000 0.237 31 V C 2.424 178.536 176.094 0.031 0.000 1.044 31 V CA 1.762 64.091 62.300 0.048 0.000 1.035 31 V CB -0.880 30.957 31.823 0.023 0.000 0.675 31 V HN 0.754 nan 8.190 nan 0.000 0.470 32 E N 0.376 120.581 120.200 0.008 0.000 2.338 32 E HA -0.249 4.101 4.350 0.000 0.000 0.197 32 E C 1.818 178.420 176.600 0.003 0.000 1.007 32 E CA 1.235 57.631 56.400 -0.006 0.000 0.849 32 E CB -0.212 29.469 29.700 -0.031 0.000 0.774 32 E HN 0.646 nan 8.360 nan 0.000 0.506 33 Q N 0.647 120.461 119.800 0.024 0.000 2.319 33 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 33 Q C -0.399 175.632 176.000 0.052 0.000 0.896 33 Q CA -0.142 55.685 55.803 0.040 0.000 0.942 33 Q CB 0.226 29.008 28.738 0.073 0.000 1.083 33 Q HN 0.074 nan 8.270 nan 0.000 0.510 34 K N 0.276 120.709 120.400 0.054 0.000 3.653 34 K HA -0.201 4.119 4.320 0.000 0.000 0.275 34 K C -1.796 174.845 176.600 0.069 0.000 0.962 34 K CA 0.299 56.619 56.287 0.054 0.000 0.773 34 K CB -1.371 31.150 32.500 0.035 0.000 1.463 34 K HN 0.334 nan 8.250 nan 0.000 0.450 35 C N 3.298 122.662 119.300 0.107 0.000 2.660 35 C HA 0.442 4.902 4.460 0.000 0.000 0.336 35 C C -2.358 172.760 174.990 0.214 0.000 1.058 35 C CA -1.775 57.318 59.018 0.125 0.000 1.368 35 C CB 0.950 28.731 27.740 0.069 0.000 1.884 35 C HN 0.491 nan 8.230 nan 0.000 0.454 36 P HA 0.121 nan 4.420 nan 0.000 0.226 36 P C -0.914 176.501 177.300 0.191 0.000 1.783 36 P CA 0.356 63.544 63.100 0.147 0.000 0.980 36 P CB -0.580 31.172 31.700 0.087 0.000 1.967 37 Y N -0.775 119.540 120.300 0.025 0.000 2.602 37 Y HA 0.631 5.181 4.550 0.000 0.000 0.330 37 Y C 0.267 176.171 175.900 0.006 0.000 1.114 37 Y CA -2.395 55.712 58.100 0.013 0.000 1.182 37 Y CB 0.474 38.939 38.460 0.009 0.000 1.305 37 Y HN -0.179 nan 8.280 nan 0.000 0.502 38 Q N 2.159 121.782 119.800 -0.295 0.000 2.381 38 Q HA 0.118 4.458 4.340 0.000 0.000 0.243 38 Q C 0.645 176.191 176.000 -0.757 0.000 1.154 38 Q CA 0.411 55.981 55.803 -0.388 0.000 0.899 38 Q CB 0.567 29.208 28.738 -0.161 0.000 1.396 38 Q HN 0.841 nan 8.270 nan 0.000 0.485 39 E N 2.796 122.508 120.200 -0.815 0.000 2.150 39 E HA -0.046 4.304 4.350 0.000 0.000 0.193 39 E C -0.226 176.194 176.600 -0.300 0.000 0.985 39 E CA 0.726 56.714 56.400 -0.686 0.000 0.814 39 E CB 0.258 29.738 29.700 -0.368 0.000 0.752 39 E HN 0.435 nan 8.360 nan 0.000 0.466 40 V N 3.665 123.448 119.914 -0.218 0.000 2.153 40 V HA 0.039 4.159 4.120 0.000 0.000 0.250 40 V C 0.293 176.327 176.094 -0.099 0.000 1.334 40 V CA 0.431 62.660 62.300 -0.118 0.000 1.249 40 V CB -0.027 31.741 31.823 -0.092 0.000 1.371 40 V HN 0.301 nan 8.190 nan 0.000 0.498 41 D N 2.115 122.464 120.400 -0.086 0.000 2.378 41 D HA 0.030 4.670 4.640 0.000 0.000 0.227 41 D C 1.619 177.902 176.300 -0.028 0.000 1.012 41 D CA 0.847 54.814 54.000 -0.054 0.000 0.905 41 D CB 0.100 40.880 40.800 -0.033 0.000 0.895 41 D HN 0.663 nan 8.370 nan 0.000 0.532 42 G N 0.125 108.910 108.800 -0.024 0.000 2.159 42 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 42 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 42 G C 0.757 175.649 174.900 -0.014 0.000 0.977 42 G CA 0.424 45.514 45.100 -0.018 0.000 0.652 42 G HN 0.451 nan 8.290 nan 0.000 0.531 43 L N 0.068 121.289 121.223 -0.003 0.000 2.640 43 L HA 0.239 4.579 4.340 0.000 0.000 0.230 43 L C 1.693 178.562 176.870 -0.002 0.000 1.123 43 L CA 0.142 54.982 54.840 -0.000 0.000 0.900 43 L CB 0.057 42.122 42.059 0.010 0.000 1.146 43 L HN 0.066 nan 8.230 nan 0.000 0.484 44 D N 0.712 121.132 120.400 0.033 0.000 2.194 44 D HA 0.027 4.667 4.640 0.000 0.000 0.204 44 D C 1.212 177.540 176.300 0.047 0.000 0.964 44 D CA 1.100 55.184 54.000 0.140 0.000 0.846 44 D CB 0.478 41.391 40.800 0.188 0.000 0.962 44 D HN 0.303 nan 8.370 nan 0.000 0.490 45 L N 1.430 122.577 121.223 -0.126 0.000 3.100 45 L HA 0.259 4.599 4.340 0.000 0.000 0.259 45 L C -0.304 176.230 176.870 -0.560 0.000 1.316 45 L CA -0.502 54.148 54.840 -0.318 0.000 0.992 45 L CB 0.834 42.888 42.059 -0.010 0.000 1.390 45 L HN -0.225 nan 8.230 nan 0.000 0.550 46 V N -4.256 115.211 119.914 -0.745 0.000 3.078 46 V HA 0.954 5.074 4.120 0.000 0.000 0.311 46 V C 0.858 176.862 176.094 -0.150 0.000 1.138 46 V CA -0.097 62.006 62.300 -0.327 0.000 1.007 46 V CB 1.176 32.933 31.823 -0.110 0.000 1.045 46 V HN 0.411 nan 8.190 nan 0.000 0.432 47 G N 1.725 110.597 108.800 0.121 0.000 2.685 47 G HA2 -0.278 3.683 3.960 0.000 0.000 0.329 47 G HA3 -0.278 3.683 3.960 0.000 0.000 0.329 47 G C 0.125 175.283 174.900 0.430 0.000 1.271 47 G CA 1.081 46.322 45.100 0.234 0.000 1.003 47 G HN 1.121 nan 8.290 nan 0.000 0.549 48 D N 1.008 121.619 120.400 0.352 0.000 2.804 48 D HA 0.332 4.972 4.640 0.000 0.000 0.308 48 D C 0.983 177.542 176.300 0.432 0.000 1.371 48 D CA 0.693 54.944 54.000 0.419 0.000 0.823 48 D CB 0.264 41.435 40.800 0.618 0.000 1.126 48 D HN 0.696 nan 8.370 nan 0.000 0.467 49 T N -0.847 113.857 114.554 0.250 0.000 2.930 49 T HA 0.138 4.488 4.350 0.000 0.000 0.306 49 T C -0.034 174.755 174.700 0.149 0.000 1.045 49 T CA 0.291 62.505 62.100 0.191 0.000 1.134 49 T CB 1.033 69.894 68.868 -0.011 0.000 0.961 49 T HN 0.019 nan 8.240 nan 0.000 0.545 50 H N 1.052 120.131 119.070 0.016 0.000 2.670 50 H HA 0.510 5.067 4.556 0.000 0.000 0.361 50 H C -0.274 174.941 175.328 -0.188 0.000 1.169 50 H CA -0.670 55.392 56.048 0.024 0.000 1.198 50 H CB 1.218 31.062 29.762 0.138 0.000 1.700 50 H HN 0.693 nan 8.280 nan 0.000 0.542 51 H N 2.094 121.350 119.070 0.311 0.000 2.800 51 H HA 0.192 4.748 4.556 0.000 0.000 0.322 51 H C -0.649 174.897 175.328 0.363 0.000 0.979 51 H CA -0.600 55.687 56.048 0.398 0.000 1.277 51 H CB 2.109 32.138 29.762 0.446 0.000 1.484 51 H HN 0.306 nan 8.280 nan 0.000 0.512 55 W N 1.204 122.334 121.300 -0.284 0.000 2.417 55 W HA 0.754 5.414 4.660 0.000 0.000 0.317 55 W C 0.723 177.156 176.519 -0.144 0.000 1.121 55 W CA -0.298 56.952 57.345 -0.158 0.000 1.208 55 W CB 1.547 30.956 29.460 -0.085 0.000 1.253 55 W HN 0.652 nan 8.180 nan 0.000 0.533 56 R N 3.104 123.671 120.500 0.113 0.000 2.494 56 R HA 0.174 4.514 4.340 0.000 0.000 0.284 56 R C -1.166 175.189 176.300 0.091 0.000 1.525 56 R CA -0.326 55.808 56.100 0.057 0.000 1.460 56 R CB -0.509 29.784 30.300 -0.011 0.000 1.134 56 R HN 0.478 nan 8.270 nan 0.000 0.592 57 D N 3.034 123.497 120.400 0.106 0.000 3.278 57 D HA -0.166 4.474 4.640 0.000 0.000 0.233 57 D C 0.666 177.032 176.300 0.109 0.000 1.149 57 D CA 1.897 55.947 54.000 0.083 0.000 0.957 57 D CB -0.901 39.929 40.800 0.051 0.000 0.913 57 D HN 0.929 nan 8.370 nan 0.000 0.409 58 G N 0.946 109.838 108.800 0.154 0.000 2.168 58 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 58 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 58 G C 0.136 175.205 174.900 0.283 0.000 0.977 58 G CA 0.755 45.963 45.100 0.181 0.000 0.659 58 G HN 0.589 nan 8.290 nan 0.000 0.533 59 Q N -0.578 119.403 119.800 0.302 0.000 2.289 59 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 59 Q C -0.684 175.246 176.000 -0.116 0.000 1.038 59 Q CA -0.999 54.884 55.803 0.133 0.000 0.812 59 Q CB 2.439 31.199 28.738 0.036 0.000 1.300 59 Q HN 0.177 nan 8.270 nan 0.000 0.427 60 L N 4.722 125.609 121.223 -0.560 0.000 2.361 60 L HA 0.185 4.525 4.340 0.000 0.000 0.278 60 L C -0.141 176.429 176.870 -0.499 0.000 1.113 60 L CA 0.647 54.862 54.840 -1.042 0.000 0.849 60 L CB 0.326 41.646 42.059 -1.231 0.000 1.155 60 L HN 0.889 nan 8.230 nan 0.000 0.452 61 L N 5.068 126.032 121.223 -0.433 0.000 2.500 61 L HA 0.333 4.673 4.340 0.000 0.000 0.219 61 L C 0.644 177.394 176.870 -0.201 0.000 1.057 61 L CA 0.184 54.870 54.840 -0.257 0.000 0.854 61 L CB 0.247 42.182 42.059 -0.206 0.000 1.078 61 L HN 0.730 nan 8.230 nan 0.000 0.480 62 A N -0.700 121.973 122.820 -0.245 0.000 2.422 62 A HA 0.646 4.966 4.320 0.000 0.000 0.302 62 A C -1.980 175.617 177.584 0.021 0.000 1.041 62 A CA -0.250 51.734 52.037 -0.089 0.000 0.708 62 A CB 1.523 20.487 19.000 -0.061 0.000 1.257 62 A HN 0.115 nan 8.150 nan 0.000 0.414 63 Y N 2.085 122.379 120.300 -0.010 0.000 2.521 63 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 63 Y C -1.859 174.113 175.900 0.120 0.000 1.121 63 Y CA -1.200 56.932 58.100 0.054 0.000 1.037 63 Y CB 1.733 40.203 38.460 0.016 0.000 1.330 63 Y HN 1.296 nan 8.280 nan 0.000 0.452 64 L N 3.397 124.023 121.223 -0.994 0.000 2.540 64 L HA 0.736 5.076 4.340 0.000 0.000 0.256 64 L C -1.844 174.493 176.870 -0.888 0.000 1.001 64 L CA -1.145 53.239 54.840 -0.761 0.000 0.843 64 L CB 2.258 44.168 42.059 -0.249 0.000 1.436 64 L HN 0.769 nan 8.230 nan 0.000 0.410 65 R N 1.348 121.564 120.500 -0.474 0.000 2.664 65 R HA 0.901 5.241 4.340 0.000 0.000 0.286 65 R C -1.747 174.481 176.300 -0.121 0.000 0.967 65 R CA -0.734 55.223 56.100 -0.238 0.000 0.933 65 R CB 1.470 31.727 30.300 -0.072 0.000 1.146 65 R HN 0.768 nan 8.270 nan 0.000 0.468 66 L N 4.206 125.404 121.223 -0.042 0.000 2.349 66 L HA 0.398 4.738 4.340 0.000 0.000 0.278 66 L C -1.191 175.689 176.870 0.016 0.000 0.996 66 L CA -0.623 54.248 54.840 0.052 0.000 0.825 66 L CB 1.649 43.892 42.059 0.306 0.000 1.243 66 L HN 0.416 nan 8.230 nan 0.000 0.412 67 L N 3.738 124.867 121.223 -0.157 0.000 2.289 67 L HA 0.373 4.713 4.340 0.000 0.000 0.285 67 L C 0.112 176.764 176.870 -0.364 0.000 1.049 67 L CA -0.581 54.145 54.840 -0.190 0.000 0.804 67 L CB 1.193 43.009 42.059 -0.404 0.000 1.195 67 L HN 0.649 nan 8.230 nan 0.000 0.428 68 D N 4.799 125.050 120.400 -0.249 0.000 2.414 68 D HA 0.037 4.677 4.640 0.000 0.000 0.242 68 D C -1.979 174.073 176.300 -0.413 0.000 1.129 68 D CA -1.182 52.464 54.000 -0.589 0.000 0.885 68 D CB 1.280 42.057 40.800 -0.040 0.000 1.198 68 D HN 0.346 nan 8.370 nan 0.000 0.437 69 P HA -0.230 nan 4.420 nan 0.000 0.216 69 P C 1.696 178.897 177.300 -0.164 0.000 1.157 69 P CA 1.118 64.020 63.100 -0.331 0.000 0.880 69 P CB -0.006 31.483 31.700 -0.352 0.000 0.791 70 V N -0.014 119.819 119.914 -0.134 0.000 2.469 70 V HA -0.159 3.961 4.120 0.000 0.000 0.251 70 V C 2.491 178.504 176.094 -0.135 0.000 1.064 70 V CA 1.853 64.100 62.300 -0.087 0.000 1.066 70 V CB -1.669 30.135 31.823 -0.032 0.000 0.667 70 V HN 0.053 nan 8.190 nan 0.000 0.461 71 R N -0.987 119.398 120.500 -0.191 0.000 2.320 71 R HA 0.154 4.494 4.340 0.000 0.000 0.211 71 R C 0.248 176.046 176.300 -0.837 0.000 0.931 71 R CA 0.194 56.051 56.100 -0.405 0.000 1.071 71 R CB 0.084 30.161 30.300 -0.372 0.000 1.025 71 R HN 0.629 nan 8.270 nan 0.000 0.495 72 H N -0.013 118.975 119.070 -0.137 0.000 2.823 72 H HA 0.084 4.640 4.556 0.000 0.000 0.222 72 H C -0.639 174.597 175.328 -0.154 0.000 1.414 72 H CA -0.446 55.512 56.048 -0.151 0.000 1.289 72 H CB 0.483 30.142 29.762 -0.173 0.000 1.970 72 H HN 0.058 nan 8.280 nan 0.000 0.517 73 E N 0.524 120.665 120.200 -0.099 0.000 2.328 73 E HA -0.220 4.130 4.350 0.000 0.000 0.233 73 E C 1.269 177.825 176.600 -0.074 0.000 1.219 73 E CA 1.094 57.441 56.400 -0.087 0.000 0.717 73 E CB -1.649 27.994 29.700 -0.095 0.000 1.210 73 E HN 0.978 nan 8.360 nan 0.000 0.381 74 G N -0.517 108.239 108.800 -0.072 0.000 2.147 74 G HA2 -0.368 3.592 3.960 0.000 0.000 0.244 74 G HA3 -0.368 3.592 3.960 0.000 0.000 0.244 74 G C -0.078 174.782 174.900 -0.066 0.000 1.005 74 G CA 0.426 45.489 45.100 -0.063 0.000 0.713 74 G HN 0.356 nan 8.290 nan 0.000 0.515 75 Q N -0.781 118.971 119.800 -0.080 0.000 2.304 75 Q HA 0.542 4.882 4.340 0.000 0.000 0.270 75 Q C -0.278 175.644 176.000 -0.129 0.000 1.035 75 Q CA -0.847 54.912 55.803 -0.073 0.000 0.781 75 Q CB 3.126 31.831 28.738 -0.055 0.000 1.261 75 Q HN 0.503 nan 8.270 nan 0.000 0.444 76 V N 3.613 123.427 119.914 -0.168 0.000 2.555 76 V HA 0.274 4.394 4.120 0.000 0.000 0.286 76 V C -0.629 175.378 176.094 -0.145 0.000 1.044 76 V CA 0.002 62.114 62.300 -0.314 0.000 1.026 76 V CB 1.036 32.680 31.823 -0.299 0.000 0.981 76 V HN 0.550 nan 8.190 nan 0.000 0.480 77 V N 8.688 128.477 119.914 -0.209 0.000 2.370 77 V HA 0.450 4.570 4.120 0.000 0.000 0.283 77 V C 0.268 176.288 176.094 -0.122 0.000 1.023 77 V CA -0.401 61.828 62.300 -0.118 0.000 0.857 77 V CB 1.444 33.113 31.823 -0.256 0.000 0.985 77 V HN 0.779 nan 8.190 nan 0.000 0.443 78 I N 4.086 124.606 120.570 -0.084 0.000 2.385 78 I HA 0.766 4.936 4.170 0.000 0.000 0.294 78 I C 0.732 176.751 176.117 -0.162 0.000 0.988 78 I CA 0.204 61.432 61.300 -0.121 0.000 1.265 78 I CB 1.750 39.666 38.000 -0.139 0.000 1.388 78 I HN 0.774 nan 8.210 nan 0.000 0.480 79 G N 3.945 112.656 108.800 -0.149 0.000 2.608 79 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 79 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 79 G C -0.852 173.989 174.900 -0.097 0.000 1.425 79 G CA -0.706 44.311 45.100 -0.138 0.000 0.787 79 G HN 0.425 nan 8.290 nan 0.000 0.484 80 R N -1.574 118.879 120.500 -0.078 0.000 3.416 80 R HA -0.144 4.196 4.340 0.000 0.000 0.263 80 R C 0.270 176.730 176.300 0.266 0.000 1.053 80 R CA 0.580 56.721 56.100 0.069 0.000 0.705 80 R CB -2.709 27.677 30.300 0.142 0.000 1.124 80 R HN 0.674 nan 8.270 nan 0.000 0.444 81 V N 0.771 120.820 119.914 0.225 0.000 2.397 81 V HA 0.253 4.373 4.120 0.000 0.000 0.262 81 V C 0.909 177.132 176.094 0.215 0.000 1.047 81 V CA -0.089 62.292 62.300 0.135 0.000 1.003 81 V CB 1.271 33.136 31.823 0.070 0.000 1.037 81 V HN 0.152 nan 8.190 nan 0.000 0.480 82 V N 4.940 124.945 119.914 0.151 0.000 3.007 82 V HA 0.921 5.041 4.120 0.000 0.000 0.311 82 V C -0.360 175.747 176.094 0.023 0.000 1.120 82 V CA -0.068 62.251 62.300 0.030 0.000 0.980 82 V CB 3.024 34.840 31.823 -0.011 0.000 1.033 82 V HN 0.968 nan 8.190 nan 0.000 0.429 83 S N 2.950 118.627 115.700 -0.039 0.000 2.548 83 S HA 0.541 5.011 4.470 0.000 0.000 0.276 83 S C -0.469 174.090 174.600 -0.068 0.000 1.129 83 S CA -0.384 57.797 58.200 -0.033 0.000 0.931 83 S CB 1.532 64.730 63.200 -0.004 0.000 1.068 83 S HN 1.197 nan 8.310 nan 0.000 0.480 84 S N 1.673 117.327 115.700 -0.077 0.000 2.593 84 S HA 0.074 4.544 4.470 0.000 0.000 0.300 84 S C 1.359 175.921 174.600 -0.063 0.000 1.267 84 S CA 0.230 58.381 58.200 -0.081 0.000 1.065 84 S CB 0.361 63.509 63.200 -0.088 0.000 0.807 84 S HN 0.881 nan 8.310 nan 0.000 0.499 85 S N 3.769 119.431 115.700 -0.064 0.000 2.423 85 S HA -0.044 4.426 4.470 0.000 0.000 0.231 85 S C 1.982 176.559 174.600 -0.038 0.000 1.014 85 S CA 1.143 59.312 58.200 -0.052 0.000 0.965 85 S CB -0.411 62.757 63.200 -0.053 0.000 0.785 85 S HN 0.849 nan 8.310 nan 0.000 0.495 86 A N 0.666 123.464 122.820 -0.037 0.000 1.968 86 A HA 0.364 4.684 4.320 0.000 0.000 0.217 86 A C 1.945 179.515 177.584 -0.022 0.000 1.169 86 A CA 1.330 53.350 52.037 -0.027 0.000 0.638 86 A CB -0.680 18.304 19.000 -0.026 0.000 0.812 86 A HN 0.630 nan 8.150 nan 0.000 0.446 87 A N -0.310 122.494 122.820 -0.027 0.000 2.411 87 A HA 0.295 4.615 4.320 0.000 0.000 0.251 87 A C 0.641 178.221 177.584 -0.006 0.000 1.317 87 A CA -0.529 51.497 52.037 -0.017 0.000 0.904 87 A CB -0.201 18.782 19.000 -0.028 0.000 0.993 87 A HN 0.273 nan 8.150 nan 0.000 0.504 88 R N -0.782 119.712 120.500 -0.011 0.000 2.643 88 R HA 0.312 4.652 4.340 0.000 0.000 0.270 88 R C 1.333 177.635 176.300 0.003 0.000 1.061 88 R CA 0.931 57.027 56.100 -0.007 0.000 1.107 88 R CB 0.006 30.295 30.300 -0.018 0.000 0.999 88 R HN 0.878 nan 8.270 nan 0.000 0.460 89 G N 1.434 110.240 108.800 0.011 0.000 2.199 89 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 89 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 89 G C 0.622 175.544 174.900 0.036 0.000 0.982 89 G CA 0.387 45.497 45.100 0.018 0.000 0.632 89 G HN 0.601 nan 8.290 nan 0.000 0.529 90 Q N 0.121 119.948 119.800 0.045 0.000 2.365 90 Q HA 0.398 4.738 4.340 0.000 0.000 0.203 90 Q C 1.633 177.693 176.000 0.100 0.000 0.929 90 Q CA 0.395 56.236 55.803 0.063 0.000 0.948 90 Q CB 0.205 28.977 28.738 0.057 0.000 1.043 90 Q HN 1.545 nan 8.270 nan 0.000 0.505 91 G N 1.265 110.132 108.800 0.112 0.000 2.333 91 G HA2 -0.265 3.696 3.960 0.000 0.000 0.296 91 G HA3 -0.265 3.696 3.960 0.000 0.000 0.296 91 G C 0.313 175.338 174.900 0.208 0.000 1.059 91 G CA 0.092 45.298 45.100 0.176 0.000 1.050 91 G HN 0.368 nan 8.290 nan 0.000 0.508 92 L N -0.248 121.081 121.223 0.176 0.000 2.145 92 L HA 0.175 4.515 4.340 0.000 0.000 0.201 92 L C 3.131 180.135 176.870 0.224 0.000 1.075 92 L CA 1.326 56.305 54.840 0.232 0.000 0.773 92 L CB -0.688 41.466 42.059 0.159 0.000 0.936 92 L HN 0.427 nan 8.230 nan 0.000 0.451 93 G N -0.450 108.422 108.800 0.120 0.000 2.574 93 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 93 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 93 G C 1.390 176.339 174.900 0.082 0.000 1.173 93 G CA 0.995 46.136 45.100 0.067 0.000 0.772 93 G HN 0.361 nan 8.290 nan 0.000 0.585 94 H N 0.388 119.597 119.070 0.231 0.000 2.353 94 H HA -0.050 4.506 4.556 0.000 0.000 0.300 94 H C 2.857 178.275 175.328 0.150 0.000 1.090 94 H CA 1.648 57.852 56.048 0.260 0.000 1.327 94 H CB -0.231 29.663 29.762 0.220 0.000 1.383 94 H HN 0.506 nan 8.280 nan 0.000 0.508 95 Q N 0.194 120.132 119.800 0.230 0.000 2.124 95 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 95 Q C 1.326 177.256 176.000 -0.117 0.000 0.977 95 Q CA 0.234 56.056 55.803 0.030 0.000 0.850 95 Q CB 0.212 29.037 28.738 0.147 0.000 0.901 95 Q HN 0.312 nan 8.270 nan 0.000 0.429 99 R N 0.842 121.251 120.500 -0.151 0.000 2.148 99 R HA 0.119 4.459 4.340 0.000 0.000 0.223 99 R C 2.014 178.265 176.300 -0.082 0.000 1.088 99 R CA 1.275 57.265 56.100 -0.183 0.000 0.985 99 R CB 0.014 30.075 30.300 -0.398 0.000 0.880 99 R HN 0.236 nan 8.270 nan 0.000 0.451 100 A N 0.820 123.604 122.820 -0.059 0.000 1.841 100 A HA -0.153 4.168 4.320 0.000 0.000 0.214 100 A C 1.863 179.449 177.584 0.004 0.000 1.195 100 A CA 0.995 53.023 52.037 -0.016 0.000 0.611 100 A CB -0.589 18.390 19.000 -0.035 0.000 0.835 100 A HN 0.230 nan 8.150 nan 0.000 0.443 101 L N 0.234 121.456 121.223 -0.001 0.000 2.187 101 L HA -0.219 4.121 4.340 0.000 0.000 0.213 101 L C 2.638 179.516 176.870 0.013 0.000 1.100 101 L CA 2.107 56.962 54.840 0.026 0.000 0.765 101 L CB -0.742 41.337 42.059 0.035 0.000 0.904 101 L HN 0.656 nan 8.230 nan 0.000 0.437 102 Q N -0.504 119.290 119.800 -0.010 0.000 1.990 102 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 102 Q C 2.190 178.168 176.000 -0.037 0.000 0.980 102 Q CA 1.942 57.730 55.803 -0.024 0.000 0.832 102 Q CB -0.100 28.612 28.738 -0.043 0.000 0.897 102 Q HN 0.471 nan 8.270 nan 0.000 0.427 103 A N 0.854 123.647 122.820 -0.045 0.000 1.972 103 A HA -0.092 4.229 4.320 0.000 0.000 0.219 103 A C 2.266 179.761 177.584 -0.148 0.000 1.169 103 A CA 1.661 53.639 52.037 -0.098 0.000 0.635 103 A CB -0.814 18.141 19.000 -0.075 0.000 0.810 103 A HN 0.587 nan 8.150 nan 0.000 0.446 104 A N -0.230 122.580 122.820 -0.016 0.000 1.877 104 A HA -0.212 4.109 4.320 0.000 0.000 0.216 104 A C 2.044 179.666 177.584 0.063 0.000 1.186 104 A CA 1.786 53.897 52.037 0.123 0.000 0.620 104 A CB -0.587 18.526 19.000 0.189 0.000 0.822 104 A HN 0.653 nan 8.150 nan 0.000 0.443 105 E N 0.079 120.290 120.200 0.018 0.000 2.153 105 E HA -0.264 4.086 4.350 0.000 0.000 0.194 105 E C 2.230 178.805 176.600 -0.042 0.000 0.988 105 E CA 1.473 57.877 56.400 0.006 0.000 0.811 105 E CB -0.086 29.613 29.700 -0.002 0.000 0.746 105 E HN 0.786 nan 8.360 nan 0.000 0.466 106 R N -0.010 120.429 120.500 -0.101 0.000 2.057 106 R HA -0.018 4.322 4.340 0.000 0.000 0.224 106 R C 2.566 178.718 176.300 -0.247 0.000 1.136 106 R CA 0.870 56.887 56.100 -0.138 0.000 0.968 106 R CB -0.750 29.474 30.300 -0.128 0.000 0.863 106 R HN 0.117 nan 8.270 nan 0.000 0.433 107 L N -0.246 120.696 121.223 -0.469 0.000 2.046 107 L HA -0.063 4.277 4.340 0.000 0.000 0.208 107 L C 0.853 177.162 176.870 -0.935 0.000 1.077 107 L CA 0.912 55.192 54.840 -0.932 0.000 0.747 107 L CB -0.139 40.844 42.059 -1.794 0.000 0.896 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 W N 0.117 121.389 121.300 -0.048 0.000 1.590 108 W HA 0.296 4.957 4.660 0.000 0.000 0.299 108 W C -0.599 175.907 176.519 -0.022 0.000 0.872 108 W CA -1.631 55.698 57.345 -0.026 0.000 1.961 108 W CB 0.063 29.509 29.460 -0.024 0.000 2.140 108 W HN -0.174 nan 8.180 nan 0.000 0.433 109 L N 3.881 125.162 121.223 0.097 0.000 2.615 109 L HA -0.085 4.255 4.340 0.000 0.000 0.284 109 L C 0.893 177.807 176.870 0.074 0.000 1.237 109 L CA 1.205 56.082 54.840 0.061 0.000 0.905 109 L CB 0.223 42.297 42.059 0.024 0.000 1.149 109 L HN 0.323 nan 8.230 nan 0.000 0.499 110 D N 2.639 123.070 120.400 0.052 0.000 2.699 110 D HA -0.173 4.467 4.640 0.000 0.000 0.239 110 D C -0.540 175.787 176.300 0.044 0.000 1.136 110 D CA 1.284 55.306 54.000 0.037 0.000 0.668 110 D CB -1.141 39.675 40.800 0.027 0.000 1.060 110 D HN 0.742 nan 8.370 nan 0.000 0.429 111 T N 1.032 115.623 114.554 0.062 0.000 2.848 111 T HA 0.492 4.842 4.350 0.000 0.000 0.285 111 T C -2.230 172.484 174.700 0.023 0.000 0.995 111 T CA -1.218 60.911 62.100 0.049 0.000 0.970 111 T CB 2.774 71.692 68.868 0.084 0.000 0.976 111 T HN -0.099 nan 8.240 nan 0.000 0.441 112 P HA 0.224 nan 4.420 nan 0.000 0.268 112 P C -0.738 176.558 177.300 -0.007 0.000 1.205 112 P CA -0.272 62.815 63.100 -0.022 0.000 0.771 112 P CB 0.661 32.352 31.700 -0.015 0.000 0.858 113 V N 4.429 124.324 119.914 -0.031 0.000 2.532 113 V HA 0.301 4.421 4.120 0.000 0.000 0.295 113 V C -0.207 175.983 176.094 0.159 0.000 1.041 113 V CA -0.378 61.947 62.300 0.042 0.000 0.926 113 V CB 0.998 32.849 31.823 0.046 0.000 0.992 113 V HN 0.564 nan 8.190 nan 0.000 0.457 114 Y N 6.061 126.397 120.300 0.061 0.000 2.536 114 Y HA 0.832 5.382 4.550 0.000 0.000 0.347 114 Y C -1.045 174.856 175.900 0.002 0.000 1.000 114 Y CA -1.179 56.964 58.100 0.072 0.000 1.051 114 Y CB 1.882 40.334 38.460 -0.014 0.000 1.259 114 Y HN 0.574 nan 8.280 nan 0.000 0.468 115 L N 1.561 122.209 121.223 -0.959 0.000 2.612 115 L HA 0.522 4.862 4.340 0.000 0.000 0.256 115 L C -1.160 175.148 176.870 -0.936 0.000 0.949 115 L CA -1.016 53.364 54.840 -0.767 0.000 0.867 115 L CB 1.519 43.155 42.059 -0.705 0.000 1.417 115 L HN 0.475 nan 8.230 nan 0.000 0.414 116 S N 1.139 116.549 115.700 -0.484 0.000 3.170 116 S HA 0.829 5.299 4.470 0.000 0.000 0.257 116 S C 0.194 174.685 174.600 -0.182 0.000 1.284 116 S CA 0.118 58.179 58.200 -0.231 0.000 0.973 116 S CB -0.661 62.533 63.200 -0.011 0.000 1.330 116 S HN 1.170 nan 8.310 nan 0.000 0.493 117 A N 3.886 126.528 122.820 -0.297 0.000 2.322 117 A HA 0.445 4.765 4.320 0.000 0.000 0.269 117 A C 0.284 177.775 177.584 -0.156 0.000 1.094 117 A CA -0.543 51.353 52.037 -0.234 0.000 0.807 117 A CB 0.279 19.065 19.000 -0.358 0.000 1.047 117 A HN 0.823 nan 8.150 nan 0.000 0.487 118 Q N 1.075 120.738 119.800 -0.229 0.000 2.271 118 Q HA 0.293 4.633 4.340 0.000 0.000 0.273 118 Q C 1.459 177.185 176.000 -0.458 0.000 1.051 118 Q CA 0.214 55.711 55.803 -0.510 0.000 0.901 118 Q CB 0.835 29.235 28.738 -0.563 0.000 1.174 118 Q HN 0.909 nan 8.270 nan 0.000 0.385 119 A N 3.471 126.076 122.820 -0.360 0.000 1.942 119 A HA -0.345 3.975 4.320 0.000 0.000 0.227 119 A C 1.643 179.151 177.584 -0.125 0.000 1.445 119 A CA 2.712 54.632 52.037 -0.196 0.000 0.704 119 A CB -1.274 17.647 19.000 -0.132 0.000 0.841 119 A HN 1.037 nan 8.150 nan 0.000 0.495 120 H N -1.561 117.480 119.070 -0.049 0.000 2.561 120 H HA 0.306 4.862 4.556 0.000 0.000 0.278 120 H C 1.072 176.411 175.328 0.018 0.000 1.014 120 H CA 1.149 57.185 56.048 -0.019 0.000 1.211 120 H CB -0.475 29.266 29.762 -0.035 0.000 1.365 120 H HN 0.418 nan 8.280 nan 0.000 0.594 121 L N 0.579 121.718 121.223 -0.139 0.000 2.741 121 L HA 0.133 4.474 4.340 0.000 0.000 0.237 121 L C 1.564 178.518 176.870 0.139 0.000 1.178 121 L CA -0.025 54.851 54.840 0.060 0.000 0.973 121 L CB 0.013 42.105 42.059 0.055 0.000 1.255 121 L HN 0.332 nan 8.230 nan 0.000 0.498 122 Q N 0.583 120.440 119.800 0.095 0.000 2.030 122 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 122 Q C 2.490 178.578 176.000 0.147 0.000 0.986 122 Q CA 1.979 57.852 55.803 0.116 0.000 0.843 122 Q CB -0.176 28.607 28.738 0.073 0.000 0.904 122 Q HN 0.636 nan 8.270 nan 0.000 0.420 123 A N 0.681 123.574 122.820 0.122 0.000 1.908 123 A HA -0.249 4.071 4.320 0.000 0.000 0.218 123 A C 1.855 179.538 177.584 0.165 0.000 1.181 123 A CA 1.435 53.542 52.037 0.116 0.000 0.627 123 A CB -1.161 17.887 19.000 0.081 0.000 0.818 123 A HN 0.583 nan 8.150 nan 0.000 0.445 124 Y N -1.087 119.196 120.300 -0.028 0.000 1.979 124 Y HA -0.385 4.165 4.550 0.000 0.000 0.262 124 Y C 2.398 178.267 175.900 -0.052 0.000 1.142 124 Y CA 2.229 60.258 58.100 -0.120 0.000 1.096 124 Y CB -0.433 37.839 38.460 -0.314 0.000 0.958 124 Y HN 0.388 nan 8.280 nan 0.000 0.484 125 Y N 0.385 120.726 120.300 0.067 0.000 2.333 125 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 125 Y C 2.592 178.645 175.900 0.255 0.000 1.144 125 Y CA 0.969 59.091 58.100 0.036 0.000 1.228 125 Y CB -1.123 37.139 38.460 -0.329 0.000 0.985 125 Y HN 0.273 nan 8.280 nan 0.000 0.542 126 G N 0.022 109.003 108.800 0.301 0.000 2.450 126 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 126 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 126 G C 1.769 176.778 174.900 0.182 0.000 1.130 126 G CA 0.537 45.776 45.100 0.231 0.000 0.760 126 G HN 0.173 nan 8.290 nan 0.000 0.557 127 R N -0.623 119.959 120.500 0.137 0.000 2.307 127 R HA 0.081 4.421 4.340 0.000 0.000 0.199 127 R C 1.251 177.520 176.300 -0.050 0.000 1.000 127 R CA 0.207 56.315 56.100 0.013 0.000 1.023 127 R CB -0.479 29.790 30.300 -0.051 0.000 0.908 127 R HN 0.515 nan 8.270 nan 0.000 0.473 128 Y N -0.574 119.850 120.300 0.206 0.000 2.462 128 Y HA 0.233 4.783 4.550 0.000 0.000 0.261 128 Y C 1.496 177.487 175.900 0.153 0.000 1.146 128 Y CA 0.553 58.792 58.100 0.232 0.000 1.283 128 Y CB 0.664 39.361 38.460 0.393 0.000 1.090 128 Y HN 0.289 nan 8.280 nan 0.000 0.526 129 G N -0.951 107.997 108.800 0.246 0.000 2.154 129 G HA2 -0.239 3.722 3.960 0.000 0.000 0.186 129 G HA3 -0.239 3.722 3.960 0.000 0.000 0.186 129 G C -0.121 174.757 174.900 -0.036 0.000 1.000 129 G CA -0.655 44.479 45.100 0.057 0.000 0.664 129 G HN 0.118 nan 8.290 nan 0.000 0.513 130 F N 0.319 120.332 119.950 0.104 0.000 2.384 130 F HA 0.645 5.172 4.527 0.000 0.000 0.338 130 F C 0.693 176.522 175.800 0.047 0.000 1.103 130 F CA -0.532 57.500 58.000 0.053 0.000 1.157 130 F CB 1.895 40.917 39.000 0.037 0.000 1.167 130 F HN -0.009 nan 8.300 nan 0.000 0.529 131 V N 2.471 122.502 119.914 0.195 0.000 2.709 131 V HA 0.639 4.759 4.120 0.000 0.000 0.308 131 V C -0.168 176.000 176.094 0.123 0.000 1.062 131 V CA -1.391 60.987 62.300 0.130 0.000 0.901 131 V CB 1.614 33.484 31.823 0.077 0.000 1.003 131 V HN 0.929 nan 8.190 nan 0.000 0.425 132 A N 2.937 125.817 122.820 0.100 0.000 2.483 132 A HA 0.496 4.816 4.320 0.000 0.000 0.238 132 A C 0.739 178.384 177.584 0.101 0.000 1.070 132 A CA 0.613 52.704 52.037 0.090 0.000 0.770 132 A CB 0.546 19.591 19.000 0.075 0.000 1.008 132 A HN 1.803 nan 8.150 nan 0.000 0.497 133 V N -0.688 119.303 119.914 0.129 0.000 3.382 133 V HA 0.300 4.420 4.120 0.000 0.000 0.296 133 V C 0.471 176.641 176.094 0.127 0.000 1.529 133 V CA 0.850 63.228 62.300 0.130 0.000 1.048 133 V CB -0.972 30.950 31.823 0.166 0.000 0.878 133 V HN 1.177 nan 8.190 nan 0.000 0.442 134 T N -2.862 111.783 114.554 0.153 0.000 2.716 134 T HA 0.717 5.067 4.350 0.000 0.000 0.286 134 T C -0.402 174.390 174.700 0.153 0.000 1.052 134 T CA -0.329 61.862 62.100 0.152 0.000 1.024 134 T CB 2.650 71.644 68.868 0.211 0.000 1.349 134 T HN 0.161 nan 8.240 nan 0.000 0.525 135 E N -0.308 119.989 120.200 0.161 0.000 2.869 135 E HA 0.512 4.862 4.350 0.000 0.000 0.258 135 E C -0.696 176.030 176.600 0.211 0.000 1.354 135 E CA -0.792 55.695 56.400 0.144 0.000 1.065 135 E CB 0.763 30.533 29.700 0.116 0.000 1.215 135 E HN 0.605 nan 8.360 nan 0.000 0.659 136 V N 2.126 122.123 119.914 0.138 0.000 2.567 136 V HA 0.506 4.626 4.120 0.000 0.000 0.289 136 V C -1.156 175.029 176.094 0.152 0.000 1.049 136 V CA -0.028 62.312 62.300 0.068 0.000 0.969 136 V CB 0.104 31.931 31.823 0.006 0.000 0.995 136 V HN 0.617 nan 8.190 nan 0.000 0.471 137 Y N 4.852 125.187 120.300 0.058 0.000 2.689 137 Y HA 0.726 5.277 4.550 0.000 0.000 0.333 137 Y C -1.514 174.438 175.900 0.086 0.000 1.190 137 Y CA -1.744 56.390 58.100 0.056 0.000 1.063 137 Y CB 1.144 39.629 38.460 0.041 0.000 1.294 137 Y HN 0.348 nan 8.280 nan 0.000 0.466 138 L N 2.174 123.551 121.223 0.257 0.000 2.264 138 L HA 0.369 4.709 4.340 0.000 0.000 0.289 138 L C -0.229 176.759 176.870 0.198 0.000 1.044 138 L CA -0.184 54.759 54.840 0.173 0.000 0.807 138 L CB 0.937 43.062 42.059 0.110 0.000 1.192 138 L HN 0.895 nan 8.230 nan 0.000 0.425 139 E N 4.020 124.292 120.200 0.120 0.000 2.490 139 E HA 0.133 4.483 4.350 0.000 0.000 0.232 139 E C -1.020 175.532 176.600 -0.079 0.000 1.091 139 E CA -0.155 56.200 56.400 -0.074 0.000 1.050 139 E CB 0.067 29.411 29.700 -0.593 0.000 1.342 139 E HN 0.498 nan 8.360 nan 0.000 0.454 140 D N 3.389 123.774 120.400 -0.025 0.000 3.639 140 D HA -0.135 4.505 4.640 0.000 0.000 0.253 140 D C -1.047 175.253 176.300 -0.001 0.000 1.049 140 D CA 0.419 54.398 54.000 -0.035 0.000 1.059 140 D CB -0.605 40.105 40.800 -0.149 0.000 0.953 140 D HN 0.670 nan 8.370 nan 0.000 0.420 141 D N 0.723 121.140 120.400 0.027 0.000 2.810 141 D HA -0.180 4.461 4.640 0.000 0.000 0.224 141 D C -0.124 176.195 176.300 0.032 0.000 1.222 141 D CA 0.912 54.931 54.000 0.032 0.000 0.698 141 D CB -0.269 40.546 40.800 0.025 0.000 0.961 141 D HN 0.501 nan 8.370 nan 0.000 0.403 142 I N 0.403 121.005 120.570 0.054 0.000 2.750 142 I HA 0.160 4.330 4.170 0.000 0.000 0.284 142 I C -2.663 173.471 176.117 0.029 0.000 1.498 142 I CA -1.811 59.509 61.300 0.033 0.000 1.078 142 I CB 2.243 40.273 38.000 0.051 0.000 1.423 142 I HN -0.223 nan 8.210 nan 0.000 0.423 143 P HA 0.190 nan 4.420 nan 0.000 0.261 143 P C -1.090 175.976 177.300 -0.389 0.000 1.203 143 P CA 0.633 63.640 63.100 -0.154 0.000 0.767 143 P CB 0.062 31.699 31.700 -0.105 0.000 0.785 144 H N 2.030 120.828 119.070 -0.454 0.000 2.855 144 H HA 0.737 5.293 4.556 0.000 0.000 0.363 144 H C -0.358 174.514 175.328 -0.760 0.000 1.185 144 H CA -0.840 54.838 56.048 -0.617 0.000 1.174 144 H CB 2.219 31.522 29.762 -0.765 0.000 1.857 144 H HN 0.325 nan 8.280 nan 0.000 0.565 145 I N 0.616 120.970 120.570 -0.360 0.000 2.644 145 I HA 0.508 4.678 4.170 0.000 0.000 0.291 145 I C -0.015 176.110 176.117 0.014 0.000 1.180 145 I CA -0.449 60.776 61.300 -0.125 0.000 1.040 145 I CB 1.506 39.469 38.000 -0.063 0.000 1.255 145 I HN 0.756 nan 8.210 nan 0.000 0.422 149 R N 0.000 120.243 120.500 -0.429 0.000 2.786 149 R HA 0.000 4.340 4.340 0.000 0.000 0.208 149 R CA 0.000 55.734 56.100 -0.610 0.000 0.921 149 R CB 0.000 29.453 30.300 -1.411 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535