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 3bfr_1_A DATA FIRST_RESID 9 DATA SEQUENCE KVTLPDLKWD FGALEPYISG QINELHYTKH HQTYVNGFNT AVDQFQELSD DATA SEQUENCE LLAKEPSPAN ARKMIAIQQN IKFHGGGFTN HCLFWENLAP ESQGGGEPPT DATA SEQUENCE GALAKAIDEQ FGSLDELIKL TNTKLAGVQG SGWAFIVKNL SNGGKLDVVQ DATA SEQUENCE TYNQDTVTGP LVPLVAIDAW EHAYYLQYQN KKADYFKAIW NVVNWKEASR DATA SEQUENCE RFDAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.540 176.600 -0.101 0.000 0.988 9 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 9 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 10 V N 3.980 123.793 119.914 -0.168 0.000 2.694 10 V HA 0.094 4.212 4.120 -0.004 0.000 0.306 10 V C 0.208 176.182 176.094 -0.201 0.000 1.054 10 V CA 0.914 63.055 62.300 -0.266 0.000 1.161 10 V CB 0.577 32.091 31.823 -0.515 0.000 0.916 10 V HN 0.737 nan 8.190 nan 0.000 0.490 11 T N 3.455 117.948 114.554 -0.102 0.000 2.901 11 T HA 0.609 4.957 4.350 -0.004 0.000 0.293 11 T C -0.685 174.050 174.700 0.059 0.000 1.084 11 T CA -1.005 61.074 62.100 -0.035 0.000 1.008 11 T CB 1.401 70.264 68.868 -0.009 0.000 1.170 11 T HN 0.264 nan 8.240 nan 0.000 0.509 12 L N 3.244 124.438 121.223 -0.049 0.000 2.525 12 L HA 0.324 4.661 4.340 -0.004 0.000 0.278 12 L C -1.787 175.112 176.870 0.048 0.000 1.218 12 L CA -1.233 53.523 54.840 -0.139 0.000 0.878 12 L CB -0.317 41.545 42.059 -0.329 0.000 1.127 12 L HN 0.567 nan 8.230 nan 0.000 0.492 13 P HA 0.053 nan 4.420 nan 0.000 0.271 13 P C -0.957 176.448 177.300 0.174 0.000 1.216 13 P CA -0.494 62.724 63.100 0.196 0.000 0.776 13 P CB 0.434 32.303 31.700 0.281 0.000 0.881 14 D N 1.529 121.980 120.400 0.084 0.000 2.493 14 D HA 0.007 4.645 4.640 -0.004 0.000 0.240 14 D C 0.448 176.687 176.300 -0.103 0.000 1.142 14 D CA 0.219 54.229 54.000 0.016 0.000 0.872 14 D CB 0.167 40.961 40.800 -0.012 0.000 1.173 14 D HN 0.198 nan 8.370 nan 0.000 0.467 15 L N 2.983 124.086 121.223 -0.200 0.000 2.499 15 L HA -0.029 4.308 4.340 -0.004 0.000 0.273 15 L C 1.394 178.012 176.870 -0.420 0.000 1.195 15 L CA 0.915 55.459 54.840 -0.494 0.000 0.882 15 L CB 0.429 42.168 42.059 -0.534 0.000 1.133 15 L HN 0.409 nan 8.230 nan 0.000 0.483 16 K N 4.524 124.561 120.400 -0.605 0.000 2.266 16 K HA 0.164 4.481 4.320 -0.004 0.000 0.209 16 K C -0.377 176.051 176.600 -0.287 0.000 1.065 16 K CA 0.116 56.149 56.287 -0.423 0.000 0.946 16 K CB 0.212 32.443 32.500 -0.448 0.000 1.069 16 K HN 0.677 nan 8.250 nan 0.000 0.472 17 W N 2.505 123.720 121.300 -0.141 0.000 2.655 17 W HA 0.341 4.999 4.660 -0.003 0.000 0.358 17 W C -0.552 175.834 176.519 -0.221 0.000 1.100 17 W CA -1.094 56.171 57.345 -0.133 0.000 1.195 17 W CB -0.160 29.256 29.460 -0.072 0.000 1.403 17 W HN 0.096 nan 8.180 nan 0.000 0.589 18 D N -0.181 120.284 120.400 0.110 0.000 2.357 18 D HA -0.029 4.608 4.640 -0.004 0.000 0.242 18 D C 0.741 177.129 176.300 0.147 0.000 1.153 18 D CA -0.207 53.741 54.000 -0.086 0.000 0.918 18 D CB 1.072 41.824 40.800 -0.081 0.000 1.181 18 D HN 0.121 nan 8.370 nan 0.000 0.435 19 F N 0.813 120.819 119.950 0.092 0.000 2.192 19 F HA 0.014 4.539 4.527 -0.004 0.000 0.301 19 F C 2.659 178.551 175.800 0.154 0.000 1.079 19 F CA 1.353 59.432 58.000 0.131 0.000 1.303 19 F CB -0.960 38.075 39.000 0.059 0.000 1.024 19 F HN 0.623 nan 8.300 nan 0.000 0.494 20 G N -1.297 107.661 108.800 0.264 0.000 3.141 20 G HA2 0.244 4.202 3.960 -0.004 0.000 0.218 20 G HA3 0.244 4.202 3.960 -0.004 0.000 0.218 20 G C 1.677 176.621 174.900 0.074 0.000 1.170 20 G CA 0.460 45.650 45.100 0.150 0.000 0.769 20 G HN 0.402 nan 8.290 nan 0.000 0.546 21 A N 0.435 123.295 122.820 0.067 0.000 2.067 21 A HA 0.198 4.515 4.320 -0.004 0.000 0.219 21 A C 1.982 179.467 177.584 -0.165 0.000 1.158 21 A CA 0.563 52.567 52.037 -0.054 0.000 0.661 21 A CB -0.135 18.831 19.000 -0.056 0.000 0.801 21 A HN 0.379 nan 8.150 nan 0.000 0.452 22 L N -0.371 120.750 121.223 -0.169 0.000 2.607 22 L HA 0.156 4.494 4.340 -0.004 0.000 0.228 22 L C 0.227 177.123 176.870 0.043 0.000 1.123 22 L CA -0.273 54.501 54.840 -0.110 0.000 0.890 22 L CB -0.253 41.702 42.059 -0.174 0.000 1.103 22 L HN 0.328 nan 8.230 nan 0.000 0.468 23 E N 2.186 122.380 120.200 -0.009 0.000 2.398 23 E HA 0.019 4.367 4.350 -0.004 0.000 0.263 23 E C -1.422 175.039 176.600 -0.232 0.000 1.046 23 E CA -1.209 55.146 56.400 -0.075 0.000 0.908 23 E CB 0.746 30.416 29.700 -0.049 0.000 0.963 23 E HN 0.000 nan 8.360 nan 0.000 0.431 24 P HA -0.005 nan 4.420 nan 0.000 0.257 24 P C -0.150 176.956 177.300 -0.323 0.000 1.325 24 P CA 0.543 63.410 63.100 -0.389 0.000 0.850 24 P CB 0.168 31.628 31.700 -0.400 0.000 1.324 25 Y N 0.413 120.764 120.300 0.085 0.000 2.301 25 Y HA 0.213 4.760 4.550 -0.004 0.000 0.295 25 Y C 1.547 177.613 175.900 0.276 0.000 1.119 25 Y CA 0.438 58.636 58.100 0.163 0.000 1.162 25 Y CB -0.164 38.347 38.460 0.085 0.000 1.046 25 Y HN -0.176 nan 8.280 nan 0.000 0.538 26 I N 0.163 120.934 120.570 0.335 0.000 2.498 26 I HA 0.244 4.412 4.170 -0.004 0.000 0.290 26 I C -0.253 175.985 176.117 0.201 0.000 1.032 26 I CA -1.081 60.420 61.300 0.335 0.000 1.073 26 I CB 1.841 40.072 38.000 0.386 0.000 1.251 26 I HN -0.088 nan 8.210 nan 0.000 0.426 27 S N 3.457 119.254 115.700 0.162 0.000 2.585 27 S HA 0.241 4.708 4.470 -0.004 0.000 0.273 27 S C 1.305 175.989 174.600 0.141 0.000 1.339 27 S CA -0.049 58.211 58.200 0.100 0.000 1.028 27 S CB 1.500 64.729 63.200 0.048 0.000 0.906 27 S HN 0.867 nan 8.310 nan 0.000 0.528 28 G N 0.552 109.428 108.800 0.128 0.000 2.422 28 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.218 28 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.218 28 G C 1.272 176.235 174.900 0.105 0.000 1.146 28 G CA 0.927 46.132 45.100 0.173 0.000 0.769 28 G HN 0.852 nan 8.290 nan 0.000 0.547 29 Q N -0.093 119.751 119.800 0.073 0.000 2.030 29 Q HA -0.126 4.212 4.340 -0.004 0.000 0.204 29 Q C 2.550 178.573 176.000 0.038 0.000 0.986 29 Q CA 1.454 57.280 55.803 0.040 0.000 0.843 29 Q CB -0.237 28.523 28.738 0.037 0.000 0.904 29 Q HN 0.555 nan 8.270 nan 0.000 0.420 30 I N 1.079 121.704 120.570 0.090 0.000 2.127 30 I HA -0.317 3.850 4.170 -0.004 0.000 0.241 30 I C 2.073 178.311 176.117 0.201 0.000 1.075 30 I CA 1.102 62.488 61.300 0.144 0.000 1.334 30 I CB -0.441 37.672 38.000 0.187 0.000 1.040 30 I HN 0.299 nan 8.210 nan 0.000 0.405 31 N N 0.558 119.376 118.700 0.197 0.000 2.166 31 N HA -0.235 4.502 4.740 -0.004 0.000 0.186 31 N C 1.733 177.052 175.510 -0.319 0.000 1.019 31 N CA 1.310 54.467 53.050 0.178 0.000 0.856 31 N CB -0.309 38.361 38.487 0.306 0.000 0.993 31 N HN 0.461 nan 8.380 nan 0.000 0.426 32 E N 0.788 120.567 120.200 -0.701 0.000 2.031 32 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 32 E C 2.022 178.392 176.600 -0.383 0.000 0.994 32 E CA 0.875 56.573 56.400 -1.171 0.000 0.800 32 E CB -0.096 29.192 29.700 -0.686 0.000 0.752 32 E HN 0.245 nan 8.360 nan 0.000 0.447 33 L N -0.241 120.917 121.223 -0.109 0.000 2.017 33 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 33 L C 2.696 179.706 176.870 0.233 0.000 1.073 33 L CA 1.670 56.532 54.840 0.038 0.000 0.745 33 L CB -0.585 41.523 42.059 0.083 0.000 0.894 33 L HN 0.350 nan 8.230 nan 0.000 0.432 34 H N -1.763 117.457 119.070 0.249 0.000 2.352 34 H HA -0.264 4.290 4.556 -0.004 0.000 0.299 34 H C 2.183 177.804 175.328 0.489 0.000 1.097 34 H CA 1.858 58.157 56.048 0.418 0.000 1.311 34 H CB 0.210 30.346 29.762 0.623 0.000 1.377 34 H HN 0.305 nan 8.280 nan 0.000 0.504 35 Y N 0.611 121.087 120.300 0.292 0.000 2.177 35 Y HA -0.150 4.397 4.550 -0.004 0.000 0.291 35 Y C 2.989 178.955 175.900 0.109 0.000 1.117 35 Y CA 1.777 59.975 58.100 0.163 0.000 1.114 35 Y CB -0.522 37.819 38.460 -0.199 0.000 1.017 35 Y HN 0.220 nan 8.280 nan 0.000 0.505 36 T N -1.812 112.791 114.554 0.082 0.000 2.951 36 T HA -0.034 4.314 4.350 -0.004 0.000 0.268 36 T C 1.498 176.143 174.700 -0.092 0.000 1.073 36 T CA 1.163 63.249 62.100 -0.024 0.000 1.134 36 T CB -0.026 68.885 68.868 0.072 0.000 0.884 36 T HN 0.164 nan 8.240 nan 0.000 0.479 37 K N 0.090 120.431 120.400 -0.099 0.000 2.266 37 K HA 0.221 4.539 4.320 -0.004 0.000 0.209 37 K C 2.410 178.829 176.600 -0.303 0.000 1.065 37 K CA 0.654 56.806 56.287 -0.224 0.000 0.946 37 K CB -0.644 31.664 32.500 -0.320 0.000 1.069 37 K HN 0.400 nan 8.250 nan 0.000 0.472 38 H N 0.535 119.505 119.070 -0.167 0.000 2.299 38 H HA -0.094 4.460 4.556 -0.004 0.000 0.302 38 H C 2.266 177.404 175.328 -0.317 0.000 1.078 38 H CA 1.605 57.453 56.048 -0.334 0.000 1.323 38 H CB -0.196 29.326 29.762 -0.399 0.000 1.381 38 H HN 0.251 nan 8.280 nan 0.000 0.498 39 H N 1.217 120.239 119.070 -0.080 0.000 2.353 39 H HA -0.118 4.436 4.556 -0.004 0.000 0.300 39 H C 2.346 177.659 175.328 -0.026 0.000 1.090 39 H CA 1.901 57.936 56.048 -0.023 0.000 1.327 39 H CB -0.035 29.802 29.762 0.124 0.000 1.383 39 H HN 0.233 nan 8.280 nan 0.000 0.508 40 Q N -0.148 119.619 119.800 -0.055 0.000 2.096 40 Q HA -0.106 4.231 4.340 -0.004 0.000 0.204 40 Q C 2.229 178.172 176.000 -0.094 0.000 0.982 40 Q CA 2.404 58.131 55.803 -0.127 0.000 0.850 40 Q CB -0.525 28.115 28.738 -0.162 0.000 0.901 40 Q HN 0.443 nan 8.270 nan 0.000 0.422 41 T N -0.130 114.325 114.554 -0.165 0.000 2.746 41 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 41 T C 1.151 175.800 174.700 -0.085 0.000 1.039 41 T CA 1.569 63.555 62.100 -0.190 0.000 1.142 41 T CB -0.427 68.259 68.868 -0.302 0.000 0.866 41 T HN 0.346 nan 8.240 nan 0.000 0.444 42 Y N 0.965 121.353 120.300 0.146 0.000 2.200 42 Y HA -0.031 4.516 4.550 -0.005 0.000 0.290 42 Y C 2.576 178.594 175.900 0.196 0.000 1.137 42 Y CA -0.336 57.914 58.100 0.250 0.000 1.163 42 Y CB -1.267 37.292 38.460 0.165 0.000 0.988 42 Y HN -0.006 nan 8.280 nan 0.000 0.518 43 V N 0.806 120.880 119.914 0.267 0.000 2.252 43 V HA -0.354 3.763 4.120 -0.004 0.000 0.249 43 V C 2.045 178.147 176.094 0.013 0.000 1.056 43 V CA 2.278 64.627 62.300 0.081 0.000 1.022 43 V CB -0.639 31.166 31.823 -0.030 0.000 0.641 43 V HN 0.449 nan 8.190 nan 0.000 0.445 44 N N 0.807 119.490 118.700 -0.028 0.000 2.120 44 N HA -0.119 4.618 4.740 -0.004 0.000 0.188 44 N C 1.880 177.319 175.510 -0.118 0.000 1.024 44 N CA 1.687 54.691 53.050 -0.076 0.000 0.852 44 N CB -0.911 37.525 38.487 -0.086 0.000 1.003 44 N HN 0.526 nan 8.380 nan 0.000 0.424 45 G N 0.002 108.671 108.800 -0.218 0.000 2.422 45 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.218 45 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.218 45 G C 1.353 176.146 174.900 -0.179 0.000 1.146 45 G CA 0.218 44.942 45.100 -0.627 0.000 0.769 45 G HN 0.243 nan 8.290 nan 0.000 0.547 46 F N 2.167 122.069 119.950 -0.081 0.000 2.163 46 F HA 0.022 4.549 4.527 -0.001 0.000 0.297 46 F C 2.366 178.131 175.800 -0.057 0.000 1.094 46 F CA 1.030 59.035 58.000 0.008 0.000 1.290 46 F CB -0.330 38.669 39.000 -0.002 0.000 1.017 46 F HN 0.039 nan 8.300 nan 0.000 0.483 47 N N -0.135 118.478 118.700 -0.145 0.000 2.069 47 N HA -0.159 4.579 4.740 -0.004 0.000 0.191 47 N C 1.847 177.258 175.510 -0.165 0.000 1.031 47 N CA 2.143 55.059 53.050 -0.224 0.000 0.852 47 N CB -0.977 37.418 38.487 -0.153 0.000 1.018 47 N HN 0.265 nan 8.380 nan 0.000 0.423 48 T N 1.138 115.627 114.554 -0.108 0.000 2.708 48 T HA -0.069 4.278 4.350 -0.004 0.000 0.266 48 T C 1.974 176.653 174.700 -0.036 0.000 1.037 48 T CA 1.478 63.537 62.100 -0.068 0.000 1.146 48 T CB -0.354 68.477 68.868 -0.063 0.000 0.865 48 T HN 0.356 nan 8.240 nan 0.000 0.435 49 A N 0.858 123.670 122.820 -0.014 0.000 1.898 49 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 49 A C 2.581 180.179 177.584 0.024 0.000 1.181 49 A CA 1.268 53.340 52.037 0.057 0.000 0.620 49 A CB -0.941 18.159 19.000 0.167 0.000 0.819 49 A HN 0.356 nan 8.150 nan 0.000 0.442 50 V N 0.579 120.417 119.914 -0.126 0.000 2.427 50 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 50 V C 2.148 178.241 176.094 -0.002 0.000 1.051 50 V CA 2.190 64.413 62.300 -0.129 0.000 1.048 50 V CB -0.815 30.770 31.823 -0.398 0.000 0.666 50 V HN 0.473 nan 8.190 nan 0.000 0.456 51 D N -0.110 120.261 120.400 -0.048 0.000 2.104 51 D HA -0.198 4.440 4.640 -0.004 0.000 0.194 51 D C 2.350 178.658 176.300 0.013 0.000 0.994 51 D CA 1.403 55.389 54.000 -0.022 0.000 0.830 51 D CB -0.248 40.526 40.800 -0.044 0.000 0.959 51 D HN 0.504 nan 8.370 nan 0.000 0.452 52 Q N -0.755 119.065 119.800 0.033 0.000 2.124 52 Q HA -0.139 4.198 4.340 -0.004 0.000 0.202 52 Q C 2.056 178.098 176.000 0.071 0.000 0.977 52 Q CA 0.796 56.627 55.803 0.045 0.000 0.850 52 Q CB -0.209 28.565 28.738 0.060 0.000 0.901 52 Q HN 0.303 nan 8.270 nan 0.000 0.429 53 F N 1.367 121.307 119.950 -0.017 0.000 2.186 53 F HA -0.231 4.293 4.527 -0.004 0.000 0.299 53 F C 2.361 178.152 175.800 -0.015 0.000 1.090 53 F CA 1.563 59.558 58.000 -0.008 0.000 1.307 53 F CB -0.017 38.980 39.000 -0.005 0.000 1.019 53 F HN -0.008 nan 8.300 nan 0.000 0.489 54 Q N 0.936 120.721 119.800 -0.026 0.000 2.084 54 Q HA -0.198 4.139 4.340 -0.004 0.000 0.202 54 Q C 2.025 177.925 176.000 -0.167 0.000 0.978 54 Q CA 2.199 57.933 55.803 -0.116 0.000 0.844 54 Q CB -0.363 28.371 28.738 -0.006 0.000 0.898 54 Q HN 0.599 nan 8.270 nan 0.000 0.426 55 E N -0.447 119.686 120.200 -0.110 0.000 2.072 55 E HA -0.148 4.199 4.350 -0.004 0.000 0.191 55 E C 1.972 178.495 176.600 -0.128 0.000 0.985 55 E CA 1.199 57.543 56.400 -0.094 0.000 0.801 55 E CB -0.109 29.559 29.700 -0.053 0.000 0.750 55 E HN 0.376 nan 8.360 nan 0.000 0.452 56 L N 0.523 121.644 121.223 -0.170 0.000 2.156 56 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 56 L C 2.671 179.382 176.870 -0.265 0.000 1.095 56 L CA 0.528 55.260 54.840 -0.179 0.000 0.770 56 L CB -0.326 41.649 42.059 -0.139 0.000 0.914 56 L HN 0.106 nan 8.230 nan 0.000 0.439 57 S N 0.076 115.504 115.700 -0.453 0.000 2.359 57 S HA -0.218 4.249 4.470 -0.004 0.000 0.224 57 S C 1.623 176.093 174.600 -0.217 0.000 1.035 57 S CA 1.838 59.777 58.200 -0.435 0.000 1.018 57 S CB -0.185 62.668 63.200 -0.578 0.000 0.876 57 S HN 0.418 nan 8.310 nan 0.000 0.448 58 D N 0.838 121.135 120.400 -0.171 0.000 2.144 58 D HA -0.039 4.598 4.640 -0.004 0.000 0.200 58 D C 1.870 178.120 176.300 -0.083 0.000 0.978 58 D CA 0.652 54.590 54.000 -0.103 0.000 0.833 58 D CB -0.504 40.247 40.800 -0.082 0.000 0.961 58 D HN 0.358 nan 8.370 nan 0.000 0.470 59 L N 0.629 121.798 121.223 -0.090 0.000 2.093 59 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 59 L C 1.991 178.826 176.870 -0.059 0.000 1.085 59 L CA 1.124 55.925 54.840 -0.065 0.000 0.755 59 L CB -0.308 41.715 42.059 -0.061 0.000 0.904 59 L HN -0.010 nan 8.230 nan 0.000 0.435 60 L N -0.539 120.638 121.223 -0.076 0.000 2.141 60 L HA -0.077 4.261 4.340 -0.004 0.000 0.209 60 L C 2.650 179.493 176.870 -0.046 0.000 1.094 60 L CA 1.701 56.507 54.840 -0.058 0.000 0.763 60 L CB -1.757 40.260 42.059 -0.069 0.000 0.908 60 L HN 0.407 nan 8.230 nan 0.000 0.437 61 A N 0.174 122.962 122.820 -0.054 0.000 1.972 61 A HA -0.200 4.118 4.320 -0.004 0.000 0.219 61 A C 2.599 180.165 177.584 -0.030 0.000 1.169 61 A CA 2.187 54.201 52.037 -0.039 0.000 0.635 61 A CB -0.469 18.505 19.000 -0.043 0.000 0.810 61 A HN 0.412 nan 8.150 nan 0.000 0.446 62 K N 0.351 120.732 120.400 -0.032 0.000 2.098 62 K HA 0.055 4.372 4.320 -0.004 0.000 0.203 62 K C 0.660 177.248 176.600 -0.020 0.000 1.051 62 K CA 1.252 57.525 56.287 -0.025 0.000 0.957 62 K CB -0.451 32.033 32.500 -0.026 0.000 0.738 62 K HN 0.854 nan 8.250 nan 0.000 0.447 63 E N 0.590 120.777 120.200 -0.022 0.000 2.460 63 E HA 0.232 4.580 4.350 -0.004 0.000 0.249 63 E C -2.865 173.725 176.600 -0.017 0.000 0.962 63 E CA -2.152 54.238 56.400 -0.017 0.000 0.787 63 E CB 2.080 31.772 29.700 -0.014 0.000 1.341 63 E HN 0.055 nan 8.360 nan 0.000 0.407 64 P HA -0.029 nan 4.420 nan 0.000 0.228 64 P C -0.323 176.974 177.300 -0.004 0.000 1.748 64 P CA 0.044 63.138 63.100 -0.010 0.000 0.909 64 P CB -0.281 31.415 31.700 -0.007 0.000 1.882 65 S N 0.113 115.810 115.700 -0.005 0.000 2.610 65 S HA 0.421 4.889 4.470 -0.004 0.000 0.273 65 S C -1.615 172.987 174.600 0.003 0.000 1.274 65 S CA -1.378 56.822 58.200 -0.001 0.000 1.023 65 S CB 0.792 63.991 63.200 -0.003 0.000 0.962 65 S HN -0.084 nan 8.310 nan 0.000 0.523 66 P HA -0.022 nan 4.420 nan 0.000 0.218 66 P C 1.455 178.761 177.300 0.010 0.000 1.148 66 P CA 1.590 64.696 63.100 0.009 0.000 0.822 66 P CB -0.188 31.517 31.700 0.009 0.000 0.784 67 A N -0.198 122.626 122.820 0.007 0.000 1.898 67 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 67 A C 2.144 179.732 177.584 0.007 0.000 1.181 67 A CA 1.724 53.765 52.037 0.007 0.000 0.620 67 A CB -1.329 17.673 19.000 0.004 0.000 0.819 67 A HN 0.113 nan 8.150 nan 0.000 0.442 68 N N 0.360 119.061 118.700 0.002 0.000 2.244 68 N HA -0.033 4.705 4.740 -0.004 0.000 0.183 68 N C 1.796 177.308 175.510 0.004 0.000 1.016 68 N CA 1.330 54.378 53.050 -0.003 0.000 0.866 68 N CB -0.489 37.989 38.487 -0.015 0.000 0.980 68 N HN 0.461 nan 8.380 nan 0.000 0.430 69 A N 1.316 124.143 122.820 0.011 0.000 1.930 69 A HA -0.115 4.202 4.320 -0.004 0.000 0.217 69 A C 2.511 180.116 177.584 0.035 0.000 1.175 69 A CA 2.168 54.219 52.037 0.025 0.000 0.627 69 A CB -0.832 18.183 19.000 0.024 0.000 0.815 69 A HN 0.380 nan 8.150 nan 0.000 0.443 70 R N 1.071 121.588 120.500 0.028 0.000 2.105 70 R HA -0.177 4.160 4.340 -0.004 0.000 0.239 70 R C 2.092 178.416 176.300 0.040 0.000 1.135 70 R CA 2.126 58.245 56.100 0.032 0.000 0.967 70 R CB -1.346 28.968 30.300 0.024 0.000 0.861 70 R HN 0.879 nan 8.270 nan 0.000 0.442 71 K N -0.438 119.983 120.400 0.035 0.000 2.217 71 K HA 0.055 4.373 4.320 -0.004 0.000 0.202 71 K C 2.181 178.819 176.600 0.064 0.000 1.051 71 K CA 1.138 57.450 56.287 0.041 0.000 0.952 71 K CB -0.067 32.449 32.500 0.027 0.000 0.736 71 K HN 0.184 nan 8.250 nan 0.000 0.453 72 M N 1.531 121.172 119.600 0.069 0.000 2.117 72 M HA -0.047 4.430 4.480 -0.004 0.000 0.262 72 M C 2.182 178.566 176.300 0.141 0.000 1.065 72 M CA 1.417 56.792 55.300 0.125 0.000 1.114 72 M CB -0.480 32.193 32.600 0.121 0.000 1.361 72 M HN 0.170 nan 8.290 nan 0.000 0.408 73 I N -0.124 120.505 120.570 0.099 0.000 2.226 73 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 73 I C 2.511 178.678 176.117 0.085 0.000 1.100 73 I CA 1.216 62.568 61.300 0.086 0.000 1.374 73 I CB -0.634 37.403 38.000 0.062 0.000 1.057 73 I HN 0.218 nan 8.210 nan 0.000 0.413 74 A N 1.029 123.895 122.820 0.078 0.000 1.940 74 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 74 A C 2.202 179.845 177.584 0.098 0.000 1.176 74 A CA 1.567 53.649 52.037 0.076 0.000 0.631 74 A CB -0.612 18.426 19.000 0.063 0.000 0.814 74 A HN 0.367 nan 8.150 nan 0.000 0.446 75 I N 0.390 121.032 120.570 0.120 0.000 2.761 75 I HA -0.159 4.008 4.170 -0.004 0.000 0.261 75 I C 2.609 178.819 176.117 0.156 0.000 1.198 75 I CA 1.286 62.675 61.300 0.147 0.000 1.482 75 I CB -1.176 36.925 38.000 0.169 0.000 1.100 75 I HN 0.609 nan 8.210 nan 0.000 0.445 76 Q N 1.837 121.718 119.800 0.135 0.000 2.112 76 Q HA -0.303 4.034 4.340 -0.004 0.000 0.206 76 Q C 2.000 178.074 176.000 0.123 0.000 0.987 76 Q CA 2.252 58.118 55.803 0.106 0.000 0.858 76 Q CB -0.337 28.452 28.738 0.084 0.000 0.905 76 Q HN 0.457 nan 8.270 nan 0.000 0.420 77 Q N 0.905 120.780 119.800 0.125 0.000 2.084 77 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 77 Q C 1.636 177.761 176.000 0.207 0.000 0.978 77 Q CA 2.200 58.084 55.803 0.134 0.000 0.844 77 Q CB -0.291 28.503 28.738 0.093 0.000 0.898 77 Q HN 0.482 nan 8.270 nan 0.000 0.426 78 N N -0.230 118.617 118.700 0.245 0.000 2.244 78 N HA -0.064 4.674 4.740 -0.004 0.000 0.183 78 N C 1.697 177.476 175.510 0.448 0.000 1.016 78 N CA 1.297 54.587 53.050 0.400 0.000 0.866 78 N CB -0.176 38.547 38.487 0.394 0.000 0.980 78 N HN 0.371 nan 8.380 nan 0.000 0.430 79 I N 1.120 121.883 120.570 0.321 0.000 2.179 79 I HA -0.237 3.931 4.170 -0.004 0.000 0.242 79 I C 2.457 178.746 176.117 0.287 0.000 1.088 79 I CA 1.067 62.578 61.300 0.351 0.000 1.357 79 I CB -0.188 37.933 38.000 0.201 0.000 1.051 79 I HN 0.106 nan 8.210 nan 0.000 0.409 80 K N 0.891 121.408 120.400 0.195 0.000 2.009 80 K HA -0.250 4.068 4.320 -0.004 0.000 0.210 80 K C 2.323 178.999 176.600 0.126 0.000 1.049 80 K CA 1.910 58.273 56.287 0.127 0.000 0.929 80 K CB -0.264 32.308 32.500 0.120 0.000 0.714 80 K HN 0.143 nan 8.250 nan 0.000 0.440 81 F N 1.660 121.630 119.950 0.034 0.000 2.084 81 F HA -0.196 4.329 4.527 -0.004 0.000 0.296 81 F C 2.352 178.094 175.800 -0.097 0.000 1.111 81 F CA 1.697 59.673 58.000 -0.039 0.000 1.224 81 F CB -0.375 38.582 39.000 -0.071 0.000 0.991 81 F HN 0.183 nan 8.300 nan 0.000 0.471 82 H N -0.596 118.536 119.070 0.104 0.000 2.395 82 H HA 0.056 4.610 4.556 -0.004 0.000 0.299 82 H C 2.477 177.719 175.328 -0.143 0.000 1.070 82 H CA 1.112 57.197 56.048 0.062 0.000 1.356 82 H CB -1.005 28.960 29.762 0.338 0.000 1.401 82 H HN 0.447 nan 8.280 nan 0.000 0.524 83 G N 0.442 109.124 108.800 -0.196 0.000 2.421 83 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.216 83 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.216 83 G C 2.034 176.646 174.900 -0.479 0.000 1.171 83 G CA 0.887 45.447 45.100 -0.900 0.000 0.775 83 G HN 0.484 nan 8.290 nan 0.000 0.543 84 G N 0.804 109.401 108.800 -0.337 0.000 2.418 84 G HA2 0.039 3.997 3.960 -0.004 0.000 0.217 84 G HA3 0.039 3.997 3.960 -0.004 0.000 0.217 84 G C 1.799 176.409 174.900 -0.482 0.000 1.158 84 G CA 1.398 46.283 45.100 -0.357 0.000 0.771 84 G HN 0.609 nan 8.290 nan 0.000 0.545 85 G N 0.404 108.806 108.800 -0.663 0.000 2.418 85 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.217 85 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.217 85 G C 1.615 176.359 174.900 -0.259 0.000 1.158 85 G CA 1.024 45.539 45.100 -0.974 0.000 0.771 85 G HN 0.371 nan 8.290 nan 0.000 0.545 86 F N 1.650 121.490 119.950 -0.183 0.000 2.075 86 F HA -0.062 4.463 4.527 -0.003 0.000 0.297 86 F C 2.829 178.638 175.800 0.015 0.000 1.113 86 F CA 2.257 60.310 58.000 0.088 0.000 1.218 86 F CB -0.826 38.151 39.000 -0.039 0.000 0.984 86 F HN 0.137 nan 8.300 nan 0.000 0.472 87 T N 0.135 114.428 114.554 -0.434 0.000 2.737 87 T HA -0.170 4.178 4.350 -0.004 0.000 0.265 87 T C 1.912 176.310 174.700 -0.505 0.000 1.038 87 T CA 1.908 63.689 62.100 -0.532 0.000 1.144 87 T CB -0.469 68.183 68.868 -0.358 0.000 0.866 87 T HN 0.290 nan 8.240 nan 0.000 0.434 88 N N 0.562 118.903 118.700 -0.597 0.000 2.104 88 N HA -0.086 4.651 4.740 -0.004 0.000 0.190 88 N C 1.690 176.683 175.510 -0.861 0.000 1.024 88 N CA 1.555 54.049 53.050 -0.928 0.000 0.853 88 N CB -0.651 36.868 38.487 -1.614 0.000 1.008 88 N HN 0.624 nan 8.380 nan 0.000 0.424 89 H N -0.727 117.945 119.070 -0.664 0.000 2.428 89 H HA 0.130 4.683 4.556 -0.004 0.000 0.296 89 H C 2.151 177.073 175.328 -0.676 0.000 1.062 89 H CA 0.892 56.474 56.048 -0.776 0.000 1.350 89 H CB -0.250 28.798 29.762 -1.189 0.000 1.403 89 H HN 0.188 nan 8.280 nan 0.000 0.533 90 C N 0.268 119.422 119.300 -0.244 0.000 2.413 90 C HA -0.145 4.313 4.460 -0.004 0.000 0.277 90 C C 2.721 177.666 174.990 -0.075 0.000 1.228 90 C CA 0.922 59.922 59.018 -0.031 0.000 1.731 90 C CB -1.048 26.554 27.740 -0.230 0.000 2.042 90 C HN 0.505 nan 8.230 nan 0.000 0.468 91 L N -0.436 120.683 121.223 -0.173 0.000 2.042 91 L HA -0.186 4.151 4.340 -0.004 0.000 0.210 91 L C 2.457 179.302 176.870 -0.042 0.000 1.076 91 L CA 1.637 56.417 54.840 -0.100 0.000 0.749 91 L CB -0.772 41.215 42.059 -0.121 0.000 0.893 91 L HN 0.274 nan 8.230 nan 0.000 0.432 92 F N 0.090 119.845 119.950 -0.324 0.000 2.046 92 F HA -0.254 4.271 4.527 -0.004 0.000 0.297 92 F C 2.149 177.868 175.800 -0.136 0.000 1.123 92 F CA 1.465 59.276 58.000 -0.315 0.000 1.199 92 F CB -0.763 37.915 39.000 -0.536 0.000 0.972 92 F HN 0.014 nan 8.300 nan 0.000 0.474 93 W N 0.400 121.743 121.300 0.072 0.000 2.363 93 W HA -0.153 4.504 4.660 -0.005 0.000 0.296 93 W C 2.319 178.878 176.519 0.066 0.000 1.212 93 W CA 0.594 57.965 57.345 0.043 0.000 1.260 93 W CB -0.531 28.945 29.460 0.027 0.000 1.131 93 W HN -0.071 nan 8.180 nan 0.000 0.530 94 E N 0.642 120.977 120.200 0.224 0.000 2.204 94 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 94 E C 1.035 177.686 176.600 0.086 0.000 0.989 94 E CA 1.157 57.645 56.400 0.146 0.000 0.824 94 E CB -0.658 29.099 29.700 0.095 0.000 0.756 94 E HN 0.547 nan 8.360 nan 0.000 0.477 95 N N -0.017 118.688 118.700 0.009 0.000 2.327 95 N HA 0.089 4.827 4.740 -0.004 0.000 0.231 95 N C -0.247 175.175 175.510 -0.148 0.000 1.130 95 N CA 0.047 53.049 53.050 -0.079 0.000 0.845 95 N CB 0.029 38.437 38.487 -0.131 0.000 1.073 95 N HN -0.065 nan 8.380 nan 0.000 0.496 96 L N -0.102 121.104 121.223 -0.029 0.000 2.381 96 L HA 0.899 5.237 4.340 -0.004 0.000 0.268 96 L C -0.834 176.062 176.870 0.043 0.000 0.997 96 L CA -1.163 53.636 54.840 -0.067 0.000 0.818 96 L CB 2.114 44.125 42.059 -0.081 0.000 1.310 96 L HN 0.186 nan 8.230 nan 0.000 0.416 97 A N 3.287 125.998 122.820 -0.182 0.000 2.566 97 A HA 0.824 5.142 4.320 -0.004 0.000 0.297 97 A C -2.902 174.476 177.584 -0.343 0.000 1.059 97 A CA -1.218 50.674 52.037 -0.242 0.000 0.691 97 A CB 1.885 20.869 19.000 -0.025 0.000 1.282 97 A HN 0.331 nan 8.150 nan 0.000 0.401 98 P HA 0.126 nan 4.420 nan 0.000 0.270 98 P C 0.283 177.528 177.300 -0.091 0.000 1.223 98 P CA 0.274 63.236 63.100 -0.230 0.000 0.785 98 P CB 0.674 32.258 31.700 -0.192 0.000 0.923 99 E N 0.547 120.730 120.200 -0.028 0.000 2.209 99 E HA -0.166 4.182 4.350 -0.004 0.000 0.196 99 E C 1.918 178.526 176.600 0.012 0.000 0.993 99 E CA 1.704 58.110 56.400 0.010 0.000 0.819 99 E CB -0.235 29.497 29.700 0.052 0.000 0.745 99 E HN 0.535 nan 8.360 nan 0.000 0.477 100 S N 0.323 116.025 115.700 0.004 0.000 2.423 100 S HA -0.156 4.312 4.470 -0.004 0.000 0.231 100 S C 1.664 176.274 174.600 0.018 0.000 1.014 100 S CA 0.765 58.973 58.200 0.012 0.000 0.965 100 S CB 0.043 63.249 63.200 0.010 0.000 0.785 100 S HN 0.215 nan 8.310 nan 0.000 0.495 101 Q N 0.300 120.107 119.800 0.012 0.000 2.204 101 Q HA 0.394 4.732 4.340 -0.004 0.000 0.209 101 Q C 0.926 176.947 176.000 0.036 0.000 0.861 101 Q CA 0.199 56.021 55.803 0.032 0.000 0.971 101 Q CB 0.703 29.471 28.738 0.050 0.000 1.095 101 Q HN 0.762 nan 8.270 nan 0.000 0.486 102 G N 0.174 108.992 108.800 0.030 0.000 2.179 102 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.220 102 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.220 102 G C 0.396 175.326 174.900 0.049 0.000 0.990 102 G CA -0.480 44.647 45.100 0.045 0.000 0.646 102 G HN 0.495 nan 8.290 nan 0.000 0.517 103 G N -0.590 108.217 108.800 0.013 0.000 2.305 103 G HA2 0.499 4.456 3.960 -0.004 0.000 0.243 103 G HA3 0.499 4.456 3.960 -0.004 0.000 0.243 103 G C 1.532 176.447 174.900 0.025 0.000 1.288 103 G CA 1.694 46.789 45.100 -0.009 0.000 0.901 103 G HN 1.894 nan 8.290 nan 0.000 0.516 104 G N 1.458 110.309 108.800 0.085 0.000 2.199 104 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.254 104 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.254 104 G C 0.328 175.328 174.900 0.167 0.000 0.982 104 G CA 0.498 45.678 45.100 0.133 0.000 0.632 104 G HN 0.784 nan 8.290 nan 0.000 0.529 105 E N 2.312 122.606 120.200 0.157 0.000 2.338 105 E HA 0.359 4.707 4.350 -0.004 0.000 0.272 105 E C -1.914 174.758 176.600 0.120 0.000 1.029 105 E CA -1.522 54.941 56.400 0.105 0.000 0.872 105 E CB 1.095 30.842 29.700 0.079 0.000 1.015 105 E HN 0.259 nan 8.360 nan 0.000 0.417 106 P HA 0.057 nan 4.420 nan 0.000 0.270 106 P C -2.468 174.730 177.300 -0.171 0.000 1.223 106 P CA -1.133 61.807 63.100 -0.267 0.000 0.785 106 P CB -0.181 31.370 31.700 -0.250 0.000 0.923 107 P HA 0.097 nan 4.420 nan 0.000 0.272 107 P C -0.164 177.087 177.300 -0.081 0.000 1.240 107 P CA 0.242 63.304 63.100 -0.064 0.000 0.791 107 P CB 0.321 31.953 31.700 -0.114 0.000 0.978 108 T N -3.947 110.596 114.554 -0.018 0.000 2.858 108 T HA 0.670 5.018 4.350 -0.004 0.000 0.285 108 T C 0.535 175.218 174.700 -0.029 0.000 1.052 108 T CA 0.012 62.096 62.100 -0.027 0.000 1.009 108 T CB 1.094 69.965 68.868 0.006 0.000 1.241 108 T HN 0.777 nan 8.240 nan 0.000 0.542 109 G N 0.684 109.471 108.800 -0.022 0.000 2.547 109 G HA2 0.039 3.997 3.960 -0.004 0.000 0.271 109 G HA3 0.039 3.997 3.960 -0.004 0.000 0.271 109 G C 1.137 176.013 174.900 -0.041 0.000 1.209 109 G CA 0.758 45.854 45.100 -0.006 0.000 0.959 109 G HN 1.751 nan 8.290 nan 0.000 0.563 110 A N -1.324 121.492 122.820 -0.007 0.000 1.969 110 A HA 0.238 4.556 4.320 -0.004 0.000 0.218 110 A C 2.576 179.938 177.584 -0.370 0.000 1.169 110 A CA 2.705 54.725 52.037 -0.028 0.000 0.635 110 A CB -0.335 18.802 19.000 0.227 0.000 0.810 110 A HN 1.730 nan 8.150 nan 0.000 0.445 111 L N -0.120 120.758 121.223 -0.575 0.000 2.017 111 L HA -0.063 4.274 4.340 -0.004 0.000 0.208 111 L C 2.639 179.264 176.870 -0.409 0.000 1.073 111 L CA 2.242 56.575 54.840 -0.846 0.000 0.745 111 L CB -0.855 40.922 42.059 -0.471 0.000 0.894 111 L HN 0.326 nan 8.230 nan 0.000 0.432 112 A N -0.549 122.122 122.820 -0.248 0.000 1.908 112 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 112 A C 2.324 179.811 177.584 -0.160 0.000 1.181 112 A CA 2.107 54.026 52.037 -0.195 0.000 0.627 112 A CB -0.526 18.384 19.000 -0.149 0.000 0.818 112 A HN 0.550 nan 8.150 nan 0.000 0.445 113 K N -0.387 119.928 120.400 -0.142 0.000 2.057 113 K HA 0.007 4.325 4.320 -0.004 0.000 0.206 113 K C 2.353 178.897 176.600 -0.092 0.000 1.050 113 K CA 1.031 57.261 56.287 -0.096 0.000 0.935 113 K CB -0.338 32.124 32.500 -0.062 0.000 0.715 113 K HN 0.423 nan 8.250 nan 0.000 0.439 114 A N 1.638 124.376 122.820 -0.136 0.000 1.908 114 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 114 A C 2.152 179.717 177.584 -0.030 0.000 1.181 114 A CA 1.399 53.383 52.037 -0.088 0.000 0.627 114 A CB -0.677 18.236 19.000 -0.144 0.000 0.818 114 A HN 0.182 nan 8.150 nan 0.000 0.445 115 I N -0.235 120.319 120.570 -0.028 0.000 2.163 115 I HA -0.259 3.909 4.170 -0.004 0.000 0.243 115 I C 1.935 178.107 176.117 0.093 0.000 1.085 115 I CA 1.673 63.043 61.300 0.117 0.000 1.347 115 I CB -0.435 37.529 38.000 -0.061 0.000 1.044 115 I HN 0.239 nan 8.210 nan 0.000 0.408 116 D N 0.284 120.671 120.400 -0.022 0.000 2.117 116 D HA -0.200 4.438 4.640 -0.004 0.000 0.198 116 D C 2.005 178.281 176.300 -0.038 0.000 0.982 116 D CA 1.210 55.190 54.000 -0.034 0.000 0.828 116 D CB -0.191 40.572 40.800 -0.061 0.000 0.967 116 D HN 0.373 nan 8.370 nan 0.000 0.464 117 E N 0.999 121.167 120.200 -0.054 0.000 2.077 117 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 117 E C 1.839 178.363 176.600 -0.126 0.000 0.989 117 E CA 1.520 57.876 56.400 -0.072 0.000 0.800 117 E CB -0.206 29.458 29.700 -0.060 0.000 0.746 117 E HN 0.286 nan 8.360 nan 0.000 0.452 118 Q N -1.552 118.127 119.800 -0.201 0.000 2.165 118 Q HA 0.051 4.389 4.340 -0.004 0.000 0.197 118 Q C 1.365 177.008 176.000 -0.596 0.000 0.952 118 Q CA 1.110 56.629 55.803 -0.474 0.000 0.848 118 Q CB 0.126 28.414 28.738 -0.749 0.000 0.931 118 Q HN 0.373 nan 8.270 nan 0.000 0.470 119 F N -1.729 118.189 119.950 -0.054 0.000 2.706 119 F HA 0.342 4.866 4.527 -0.004 0.000 0.308 119 F C 1.491 177.247 175.800 -0.073 0.000 1.095 119 F CA 0.486 58.449 58.000 -0.063 0.000 1.244 119 F CB 0.944 39.898 39.000 -0.078 0.000 1.063 119 F HN 0.156 nan 8.300 nan 0.000 0.582 120 G N 0.546 109.377 108.800 0.051 0.000 2.417 120 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.233 120 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.233 120 G C 0.363 175.255 174.900 -0.013 0.000 1.103 120 G CA 0.320 45.422 45.100 0.005 0.000 0.647 120 G HN 0.824 nan 8.290 nan 0.000 0.512 121 S N -1.574 114.121 115.700 -0.008 0.000 2.587 121 S HA 0.632 5.100 4.470 -0.004 0.000 0.269 121 S C 0.459 174.978 174.600 -0.135 0.000 1.154 121 S CA 0.305 58.459 58.200 -0.077 0.000 0.824 121 S CB 1.238 64.386 63.200 -0.087 0.000 1.118 121 S HN 1.351 nan 8.310 nan 0.000 0.462 122 L N 1.411 122.498 121.223 -0.226 0.000 2.012 122 L HA 0.014 4.351 4.340 -0.004 0.000 0.210 122 L C 1.825 178.490 176.870 -0.341 0.000 1.073 122 L CA 2.317 56.942 54.840 -0.359 0.000 0.748 122 L CB -1.042 40.742 42.059 -0.458 0.000 0.891 122 L HN 0.856 nan 8.230 nan 0.000 0.431 123 D N -0.538 119.708 120.400 -0.257 0.000 2.149 123 D HA -0.179 4.459 4.640 -0.004 0.000 0.198 123 D C 2.127 178.289 176.300 -0.231 0.000 0.990 123 D CA 1.077 54.935 54.000 -0.237 0.000 0.839 123 D CB -0.010 40.693 40.800 -0.161 0.000 0.948 123 D HN 0.431 nan 8.370 nan 0.000 0.460 124 E N 0.126 120.220 120.200 -0.176 0.000 2.072 124 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 124 E C 2.190 178.656 176.600 -0.224 0.000 0.985 124 E CA 0.174 56.496 56.400 -0.130 0.000 0.801 124 E CB -0.306 29.381 29.700 -0.021 0.000 0.750 124 E HN 0.233 nan 8.360 nan 0.000 0.452 125 L N 1.136 122.134 121.223 -0.375 0.000 2.046 125 L HA -0.106 4.231 4.340 -0.004 0.000 0.208 125 L C 2.156 178.704 176.870 -0.537 0.000 1.077 125 L CA 1.349 55.782 54.840 -0.678 0.000 0.747 125 L CB -0.485 41.077 42.059 -0.827 0.000 0.896 125 L HN 0.033 nan 8.230 nan 0.000 0.432 126 I N -0.586 119.641 120.570 -0.572 0.000 2.179 126 I HA -0.331 3.836 4.170 -0.004 0.000 0.242 126 I C 2.473 178.290 176.117 -0.501 0.000 1.088 126 I CA 1.424 62.228 61.300 -0.828 0.000 1.357 126 I CB -0.363 37.027 38.000 -1.016 0.000 1.051 126 I HN 0.253 nan 8.210 nan 0.000 0.409 127 K N 0.325 120.527 120.400 -0.330 0.000 2.032 127 K HA -0.243 4.075 4.320 -0.004 0.000 0.209 127 K C 2.088 178.602 176.600 -0.144 0.000 1.048 127 K CA 1.516 57.691 56.287 -0.187 0.000 0.927 127 K CB -0.357 32.064 32.500 -0.133 0.000 0.712 127 K HN 0.130 nan 8.250 nan 0.000 0.441 128 L N 1.196 122.322 121.223 -0.162 0.000 2.017 128 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 128 L C 1.986 178.793 176.870 -0.106 0.000 1.073 128 L CA 1.981 56.755 54.840 -0.110 0.000 0.745 128 L CB -0.834 41.161 42.059 -0.106 0.000 0.894 128 L HN 0.138 nan 8.230 nan 0.000 0.432 129 T N 0.002 114.472 114.554 -0.141 0.000 2.746 129 T HA -0.145 4.203 4.350 -0.004 0.000 0.267 129 T C 1.719 176.377 174.700 -0.070 0.000 1.039 129 T CA 1.547 63.614 62.100 -0.055 0.000 1.142 129 T CB -0.442 68.467 68.868 0.069 0.000 0.866 129 T HN 0.354 nan 8.240 nan 0.000 0.444 130 N N 0.810 119.477 118.700 -0.055 0.000 2.223 130 N HA -0.058 4.679 4.740 -0.004 0.000 0.185 130 N C 2.039 177.470 175.510 -0.132 0.000 1.016 130 N CA 1.183 54.189 53.050 -0.073 0.000 0.863 130 N CB -0.715 37.796 38.487 0.039 0.000 0.983 130 N HN 0.375 nan 8.380 nan 0.000 0.429 131 T N 1.550 116.050 114.554 -0.089 0.000 2.777 131 T HA -0.039 4.309 4.350 -0.004 0.000 0.266 131 T C 1.776 176.418 174.700 -0.097 0.000 1.040 131 T CA 0.923 62.983 62.100 -0.067 0.000 1.141 131 T CB 0.073 68.918 68.868 -0.038 0.000 0.868 131 T HN 0.198 nan 8.240 nan 0.000 0.444 132 K N 1.041 121.374 120.400 -0.112 0.000 2.097 132 K HA 0.064 4.381 4.320 -0.004 0.000 0.206 132 K C 2.302 178.768 176.600 -0.223 0.000 1.049 132 K CA 0.849 57.066 56.287 -0.116 0.000 0.933 132 K CB -0.633 31.821 32.500 -0.077 0.000 0.717 132 K HN 0.350 nan 8.250 nan 0.000 0.442 133 L N 0.588 121.570 121.223 -0.403 0.000 2.017 133 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 133 L C 2.566 179.070 176.870 -0.610 0.000 1.073 133 L CA 1.325 55.698 54.840 -0.779 0.000 0.745 133 L CB -0.580 40.517 42.059 -1.603 0.000 0.894 133 L HN 0.111 nan 8.230 nan 0.000 0.432 134 A N -0.078 122.528 122.820 -0.356 0.000 2.015 134 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 134 A C 2.222 179.811 177.584 0.008 0.000 1.163 134 A CA 1.467 53.528 52.037 0.040 0.000 0.646 134 A CB -0.982 18.080 19.000 0.102 0.000 0.806 134 A HN 0.460 nan 8.150 nan 0.000 0.448 135 G N -0.848 107.919 108.800 -0.054 0.000 2.920 135 G HA2 0.288 4.246 3.960 -0.004 0.000 0.208 135 G HA3 0.288 4.246 3.960 -0.004 0.000 0.208 135 G C 0.341 175.232 174.900 -0.015 0.000 1.159 135 G CA 0.280 45.372 45.100 -0.014 0.000 0.784 135 G HN 0.233 nan 8.290 nan 0.000 0.535 136 V N 1.366 121.219 119.914 -0.102 0.000 2.421 136 V HA 0.083 4.200 4.120 -0.004 0.000 0.271 136 V C 0.255 176.316 176.094 -0.056 0.000 1.031 136 V CA 0.199 62.367 62.300 -0.219 0.000 1.032 136 V CB 0.796 32.395 31.823 -0.373 0.000 1.009 136 V HN 0.360 nan 8.190 nan 0.000 0.477 137 Q N 4.316 124.202 119.800 0.142 0.000 3.091 137 Q HA 0.546 4.883 4.340 -0.004 0.000 0.301 137 Q C 0.744 176.878 176.000 0.223 0.000 1.337 137 Q CA 0.254 56.166 55.803 0.182 0.000 1.083 137 Q CB 0.893 29.737 28.738 0.177 0.000 1.477 137 Q HN 1.061 nan 8.270 nan 0.000 0.537 138 G N -0.247 108.598 108.800 0.076 0.000 2.291 138 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.249 138 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.249 138 G C -1.031 173.744 174.900 -0.208 0.000 1.340 138 G CA -0.988 44.108 45.100 -0.007 0.000 1.017 138 G HN 0.204 nan 8.290 nan 0.000 0.470 139 S N 0.096 115.561 115.700 -0.392 0.000 2.562 139 S HA 0.786 5.254 4.470 -0.004 0.000 0.275 139 S C 0.675 174.901 174.600 -0.624 0.000 1.281 139 S CA 0.771 58.447 58.200 -0.873 0.000 1.045 139 S CB 1.010 63.145 63.200 -1.775 0.000 0.962 139 S HN 2.030 nan 8.310 nan 0.000 0.503 140 G N 1.161 109.626 108.800 -0.558 0.000 2.356 140 G HA2 0.471 4.428 3.960 -0.004 0.000 0.281 140 G HA3 0.471 4.428 3.960 -0.004 0.000 0.281 140 G C -2.522 172.214 174.900 -0.273 0.000 1.246 140 G CA -0.824 44.169 45.100 -0.180 0.000 0.889 140 G HN 0.567 nan 8.290 nan 0.000 0.486 141 W N -0.371 120.810 121.300 -0.199 0.000 3.031 141 W HA 0.771 5.429 4.660 -0.003 0.000 0.337 141 W C 0.012 176.288 176.519 -0.404 0.000 1.187 141 W CA -0.207 56.913 57.345 -0.374 0.000 1.166 141 W CB 2.423 31.546 29.460 -0.562 0.000 1.437 141 W HN 0.913 nan 8.180 nan 0.000 0.551 142 A N 1.749 124.406 122.820 -0.273 0.000 2.350 142 A HA 0.917 5.234 4.320 -0.004 0.000 0.324 142 A C -1.865 175.502 177.584 -0.361 0.000 1.118 142 A CA -0.555 51.357 52.037 -0.208 0.000 0.783 142 A CB 0.563 19.461 19.000 -0.170 0.000 1.236 142 A HN 0.461 nan 8.150 nan 0.000 0.457 143 F N 1.560 121.543 119.950 0.055 0.000 2.518 143 F HA 0.468 4.993 4.527 -0.004 0.000 0.323 143 F C 0.086 175.920 175.800 0.058 0.000 1.129 143 F CA -0.418 57.608 58.000 0.043 0.000 0.920 143 F CB 1.795 40.797 39.000 0.003 0.000 1.160 143 F HN 0.367 nan 8.300 nan 0.000 0.440 144 I N 4.921 125.631 120.570 0.235 0.000 2.396 144 I HA 0.359 4.526 4.170 -0.004 0.000 0.289 144 I C -0.169 176.082 176.117 0.223 0.000 1.056 144 I CA -0.620 60.804 61.300 0.206 0.000 1.365 144 I CB 0.502 38.621 38.000 0.197 0.000 1.407 144 I HN 0.377 nan 8.210 nan 0.000 0.509 145 V N 3.224 123.262 119.914 0.207 0.000 2.960 145 V HA 0.574 4.691 4.120 -0.004 0.000 0.315 145 V C -0.529 175.680 176.094 0.191 0.000 1.087 145 V CA -1.060 61.338 62.300 0.163 0.000 0.982 145 V CB 1.944 33.825 31.823 0.096 0.000 1.039 145 V HN 0.739 nan 8.190 nan 0.000 0.437 146 K N 2.610 123.096 120.400 0.144 0.000 2.265 146 K HA 0.396 4.714 4.320 -0.004 0.000 0.267 146 K C -0.709 175.909 176.600 0.030 0.000 0.994 146 K CA -0.511 55.844 56.287 0.115 0.000 0.860 146 K CB 1.033 33.533 32.500 0.000 0.000 1.099 146 K HN 0.876 nan 8.250 nan 0.000 0.448 147 N N 5.495 124.220 118.700 0.041 0.000 2.437 147 N HA 0.109 4.847 4.740 -0.004 0.000 0.243 147 N C 0.629 176.128 175.510 -0.018 0.000 1.041 147 N CA -0.168 52.888 53.050 0.010 0.000 0.940 147 N CB 0.678 39.182 38.487 0.028 0.000 1.133 147 N HN 0.700 nan 8.380 nan 0.000 0.506 148 L N 1.893 123.092 121.223 -0.039 0.000 2.395 148 L HA -0.059 4.278 4.340 -0.004 0.000 0.218 148 L C 1.928 178.777 176.870 -0.034 0.000 1.130 148 L CA 0.646 55.455 54.840 -0.052 0.000 0.826 148 L CB -0.217 41.805 42.059 -0.062 0.000 0.941 148 L HN 0.556 nan 8.230 nan 0.000 0.451 149 S N -0.424 115.263 115.700 -0.022 0.000 2.501 149 S HA -0.035 4.432 4.470 -0.004 0.000 0.220 149 S C 1.305 175.899 174.600 -0.010 0.000 0.997 149 S CA 0.366 58.556 58.200 -0.016 0.000 0.919 149 S CB -0.188 63.004 63.200 -0.013 0.000 0.778 149 S HN 0.576 nan 8.310 nan 0.000 0.523 150 N N 0.578 119.274 118.700 -0.006 0.000 2.282 150 N HA 0.306 5.043 4.740 -0.004 0.000 0.240 150 N C 0.841 176.351 175.510 0.000 0.000 1.182 150 N CA 0.256 53.305 53.050 -0.001 0.000 0.874 150 N CB 0.137 38.626 38.487 0.004 0.000 1.126 150 N HN 0.546 nan 8.380 nan 0.000 0.516 151 G N -0.948 107.849 108.800 -0.005 0.000 2.138 151 G HA2 0.050 4.007 3.960 -0.004 0.000 0.193 151 G HA3 0.050 4.007 3.960 -0.004 0.000 0.193 151 G C 0.679 175.581 174.900 0.003 0.000 0.998 151 G CA 0.030 45.129 45.100 -0.002 0.000 0.668 151 G HN 1.291 nan 8.290 nan 0.000 0.516 152 G N -0.756 108.037 108.800 -0.011 0.000 2.182 152 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.248 152 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.248 152 G C 0.275 175.221 174.900 0.077 0.000 1.042 152 G CA 0.796 45.880 45.100 -0.027 0.000 0.775 152 G HN 0.865 nan 8.290 nan 0.000 0.501 153 K N -0.017 120.429 120.400 0.077 0.000 2.218 153 K HA 0.516 4.833 4.320 -0.004 0.000 0.276 153 K C 1.140 177.836 176.600 0.160 0.000 1.022 153 K CA -0.597 55.755 56.287 0.107 0.000 0.946 153 K CB 1.172 33.698 32.500 0.044 0.000 1.000 153 K HN 0.318 nan 8.250 nan 0.000 0.468 154 L N 1.660 123.010 121.223 0.212 0.000 2.417 154 L HA 0.194 4.531 4.340 -0.004 0.000 0.268 154 L C 0.433 177.481 176.870 0.295 0.000 1.158 154 L CA 0.105 55.130 54.840 0.308 0.000 0.819 154 L CB 0.414 42.749 42.059 0.461 0.000 1.112 154 L HN 0.597 nan 8.230 nan 0.000 0.458 155 D N 0.577 121.161 120.400 0.306 0.000 2.615 155 D HA 0.522 5.160 4.640 -0.004 0.000 0.267 155 D C -1.570 174.869 176.300 0.230 0.000 1.236 155 D CA -0.240 53.928 54.000 0.280 0.000 0.839 155 D CB 2.535 43.436 40.800 0.168 0.000 1.380 155 D HN 0.060 nan 8.370 nan 0.000 0.433 156 V N 1.321 121.345 119.914 0.183 0.000 2.487 156 V HA 0.630 4.748 4.120 -0.004 0.000 0.298 156 V C -0.070 176.099 176.094 0.125 0.000 1.028 156 V CA -0.795 61.584 62.300 0.131 0.000 0.860 156 V CB 1.362 33.221 31.823 0.061 0.000 0.991 156 V HN 0.481 nan 8.190 nan 0.000 0.427 157 V N 2.349 122.355 119.914 0.154 0.000 2.823 157 V HA 0.697 4.815 4.120 -0.004 0.000 0.312 157 V C -0.676 175.526 176.094 0.179 0.000 1.072 157 V CA -0.756 61.636 62.300 0.154 0.000 0.937 157 V CB 1.906 33.818 31.823 0.148 0.000 1.013 157 V HN 0.858 nan 8.190 nan 0.000 0.430 158 Q N 1.784 121.668 119.800 0.139 0.000 2.222 158 Q HA 0.702 5.039 4.340 -0.004 0.000 0.252 158 Q C -0.112 176.007 176.000 0.198 0.000 0.926 158 Q CA -0.429 55.440 55.803 0.110 0.000 0.899 158 Q CB 2.071 30.828 28.738 0.031 0.000 1.250 158 Q HN 1.058 nan 8.270 nan 0.000 0.441 159 T N -1.792 112.898 114.554 0.226 0.000 2.916 159 T HA 0.573 4.920 4.350 -0.004 0.000 0.292 159 T C -1.078 173.724 174.700 0.171 0.000 1.055 159 T CA -0.614 61.656 62.100 0.284 0.000 1.009 159 T CB 0.777 69.868 68.868 0.371 0.000 1.118 159 T HN 0.400 nan 8.240 nan 0.000 0.497 160 Y N 1.211 121.628 120.300 0.196 0.000 2.457 160 Y HA 0.458 5.006 4.550 -0.004 0.000 0.333 160 Y C 1.391 177.449 175.900 0.265 0.000 1.119 160 Y CA 0.322 58.517 58.100 0.159 0.000 1.143 160 Y CB 1.505 40.010 38.460 0.074 0.000 1.230 160 Y HN 1.117 nan 8.280 nan 0.000 0.469 161 N N -0.123 118.801 118.700 0.373 0.000 1.347 161 N HA -0.300 4.437 4.740 -0.004 0.000 0.148 161 N C -0.241 175.834 175.510 0.943 0.000 0.780 161 N CA 1.307 54.716 53.050 0.599 0.000 1.015 161 N CB -0.664 38.136 38.487 0.521 0.000 1.262 161 N HN 0.570 nan 8.380 nan 0.000 0.496 162 Q N 1.287 121.501 119.800 0.691 0.000 2.175 162 Q HA 0.255 4.593 4.340 -0.004 0.000 0.225 162 Q C -1.216 174.844 176.000 0.100 0.000 0.837 162 Q CA 0.137 56.097 55.803 0.261 0.000 1.032 162 Q CB 0.053 28.600 28.738 -0.318 0.000 1.137 162 Q HN 0.379 nan 8.270 nan 0.000 0.483 163 D N 1.084 121.614 120.400 0.217 0.000 2.423 163 D HA 0.117 4.755 4.640 -0.004 0.000 0.238 163 D C 0.205 176.504 176.300 -0.002 0.000 1.142 163 D CA 0.750 54.816 54.000 0.110 0.000 0.884 163 D CB 1.075 41.978 40.800 0.171 0.000 1.199 163 D HN -0.097 nan 8.370 nan 0.000 0.438 164 T N -0.802 113.673 114.554 -0.130 0.000 2.831 164 T HA 0.528 4.876 4.350 -0.004 0.000 0.287 164 T C -1.068 173.383 174.700 -0.415 0.000 1.070 164 T CA -0.809 61.076 62.100 -0.358 0.000 1.010 164 T CB 1.072 69.697 68.868 -0.407 0.000 1.264 164 T HN 0.138 nan 8.240 nan 0.000 0.532 165 V N 2.098 121.593 119.914 -0.698 0.000 2.432 165 V HA 0.793 4.911 4.120 -0.004 0.000 0.275 165 V C 0.225 176.126 176.094 -0.322 0.000 1.043 165 V CA -0.419 61.591 62.300 -0.483 0.000 0.925 165 V CB 0.064 31.541 31.823 -0.576 0.000 0.985 165 V HN 1.051 nan 8.190 nan 0.000 0.466 166 T N 1.520 115.954 114.554 -0.201 0.000 2.910 166 T HA 0.901 5.249 4.350 -0.004 0.000 0.287 166 T C 0.771 175.410 174.700 -0.103 0.000 1.050 166 T CA 0.153 62.168 62.100 -0.142 0.000 1.011 166 T CB 1.329 70.133 68.868 -0.108 0.000 1.195 166 T HN 2.181 nan 8.240 nan 0.000 0.540 167 G N 1.812 110.565 108.800 -0.079 0.000 2.565 167 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.295 167 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.295 167 G C -1.099 173.766 174.900 -0.059 0.000 1.165 167 G CA 0.249 45.315 45.100 -0.058 0.000 0.977 167 G HN 0.894 nan 8.290 nan 0.000 0.546 168 P HA 0.167 nan 4.420 nan 0.000 0.229 168 P C 0.861 178.131 177.300 -0.050 0.000 1.160 168 P CA 0.678 63.751 63.100 -0.045 0.000 0.777 168 P CB 0.019 31.700 31.700 -0.033 0.000 0.814 169 L N 1.041 122.227 121.223 -0.061 0.000 2.283 169 L HA 0.208 4.545 4.340 -0.004 0.000 0.287 169 L C 0.045 176.862 176.870 -0.089 0.000 1.073 169 L CA -0.693 54.108 54.840 -0.064 0.000 0.822 169 L CB 1.214 43.228 42.059 -0.076 0.000 1.186 169 L HN -0.295 nan 8.230 nan 0.000 0.436 170 V N 6.079 125.958 119.914 -0.059 0.000 2.406 170 V HA 0.244 4.362 4.120 -0.004 0.000 0.272 170 V C -1.854 174.225 176.094 -0.026 0.000 1.043 170 V CA -1.641 60.625 62.300 -0.057 0.000 0.915 170 V CB 1.181 32.974 31.823 -0.050 0.000 0.988 170 V HN 0.575 nan 8.190 nan 0.000 0.466 171 P HA 0.230 nan 4.420 nan 0.000 0.276 171 P C 0.222 177.568 177.300 0.076 0.000 1.243 171 P CA 0.046 63.150 63.100 0.005 0.000 0.768 171 P CB 1.282 32.939 31.700 -0.071 0.000 0.856 172 L N 2.670 123.975 121.223 0.136 0.000 2.433 172 L HA 0.241 4.579 4.340 -0.004 0.000 0.200 172 L C 0.577 177.492 176.870 0.076 0.000 1.059 172 L CA 0.396 55.321 54.840 0.141 0.000 0.835 172 L CB 0.068 42.263 42.059 0.226 0.000 1.076 172 L HN 0.070 nan 8.230 nan 0.000 0.481 173 V N 0.651 120.610 119.914 0.075 0.000 2.525 173 V HA 0.642 4.760 4.120 -0.004 0.000 0.299 173 V C -0.428 175.694 176.094 0.046 0.000 1.034 173 V CA -0.786 61.497 62.300 -0.029 0.000 0.863 173 V CB 1.577 33.295 31.823 -0.175 0.000 0.999 173 V HN 0.178 nan 8.190 nan 0.000 0.423 174 A N 6.588 129.428 122.820 0.033 0.000 2.292 174 A HA 0.890 5.207 4.320 -0.004 0.000 0.319 174 A C -0.683 176.944 177.584 0.073 0.000 1.206 174 A CA -0.434 51.578 52.037 -0.043 0.000 0.835 174 A CB 0.519 19.521 19.000 0.004 0.000 1.164 174 A HN 0.625 nan 8.150 nan 0.000 0.505 175 I N 2.560 123.081 120.570 -0.082 0.000 2.418 175 I HA 0.229 4.397 4.170 -0.004 0.000 0.287 175 I C -0.719 175.153 176.117 -0.409 0.000 1.008 175 I CA -0.567 60.664 61.300 -0.115 0.000 1.104 175 I CB 1.584 39.421 38.000 -0.272 0.000 1.264 175 I HN 0.610 nan 8.210 nan 0.000 0.438 176 D N 5.093 124.936 120.400 -0.928 0.000 2.343 176 D HA 0.382 5.019 4.640 -0.004 0.000 0.255 176 D C 0.569 176.526 176.300 -0.571 0.000 1.187 176 D CA 0.082 53.128 54.000 -1.590 0.000 0.875 176 D CB 1.651 41.306 40.800 -1.908 0.000 1.136 176 D HN 0.677 nan 8.370 nan 0.000 0.469 177 A N 4.211 126.712 122.820 -0.532 0.000 2.390 177 A HA 0.125 4.443 4.320 -0.004 0.000 0.232 177 A C 0.117 177.675 177.584 -0.042 0.000 1.233 177 A CA -0.587 51.438 52.037 -0.020 0.000 0.907 177 A CB -0.135 18.811 19.000 -0.090 0.000 0.967 177 A HN 0.539 nan 8.150 nan 0.000 0.512 178 W N 1.602 122.553 121.300 -0.582 0.000 2.231 178 W HA 0.178 4.836 4.660 -0.004 0.000 0.341 178 W C 1.089 177.186 176.519 -0.704 0.000 1.298 178 W CA 0.284 57.240 57.345 -0.647 0.000 1.266 178 W CB 0.403 29.234 29.460 -1.049 0.000 1.172 178 W HN 0.409 nan 8.180 nan 0.000 0.568 179 E N 0.786 120.711 120.200 -0.459 0.000 2.160 179 E HA -0.298 4.050 4.350 -0.004 0.000 0.195 179 E C 1.983 178.127 176.600 -0.760 0.000 0.991 179 E CA 1.678 57.599 56.400 -0.799 0.000 0.810 179 E CB -0.310 29.118 29.700 -0.453 0.000 0.742 179 E HN 0.667 nan 8.360 nan 0.000 0.466 180 H N -0.575 118.264 119.070 -0.384 0.000 2.518 180 H HA 0.097 4.651 4.556 -0.004 0.000 0.289 180 H C 1.752 176.752 175.328 -0.547 0.000 1.051 180 H CA 0.797 56.589 56.048 -0.426 0.000 1.280 180 H CB -0.014 29.398 29.762 -0.584 0.000 1.380 180 H HN 0.114 nan 8.280 nan 0.000 0.566 181 A N 0.845 123.308 122.820 -0.595 0.000 2.119 181 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 181 A C 1.414 178.770 177.584 -0.380 0.000 1.152 181 A CA 0.950 52.726 52.037 -0.436 0.000 0.708 181 A CB -0.539 18.252 19.000 -0.349 0.000 0.805 181 A HN 0.775 nan 8.150 nan 0.000 0.460 182 Y N -7.528 112.497 120.300 -0.458 0.000 2.532 182 Y HA 0.326 4.874 4.550 -0.004 0.000 0.282 182 Y C 1.515 177.369 175.900 -0.077 0.000 1.013 182 Y CA -0.512 57.339 58.100 -0.416 0.000 1.159 182 Y CB -0.282 37.577 38.460 -1.002 0.000 1.393 182 Y HN -0.001 nan 8.280 nan 0.000 0.580 183 Y N 1.856 121.921 120.300 -0.391 0.000 2.181 183 Y HA -0.156 4.392 4.550 -0.004 0.000 0.288 183 Y C 2.066 177.943 175.900 -0.039 0.000 1.146 183 Y CA 2.269 60.246 58.100 -0.204 0.000 1.164 183 Y CB -0.148 38.134 38.460 -0.295 0.000 0.982 183 Y HN 0.201 nan 8.280 nan 0.000 0.515 184 L N -0.267 121.009 121.223 0.087 0.000 2.127 184 L HA -0.275 4.063 4.340 -0.004 0.000 0.211 184 L C 2.467 179.315 176.870 -0.036 0.000 1.089 184 L CA 1.931 56.800 54.840 0.048 0.000 0.757 184 L CB -0.417 41.674 42.059 0.053 0.000 0.899 184 L HN 0.352 nan 8.230 nan 0.000 0.434 185 Q N -1.296 118.467 119.800 -0.061 0.000 2.304 185 Q HA -0.087 4.250 4.340 -0.004 0.000 0.204 185 Q C 1.709 177.493 176.000 -0.360 0.000 0.936 185 Q CA 0.810 56.475 55.803 -0.229 0.000 0.878 185 Q CB 0.214 28.768 28.738 -0.307 0.000 0.983 185 Q HN 0.462 nan 8.270 nan 0.000 0.516 186 Y N 0.026 120.277 120.300 -0.082 0.000 2.462 186 Y HA 0.159 4.706 4.550 -0.004 0.000 0.253 186 Y C 0.696 176.453 175.900 -0.238 0.000 1.095 186 Y CA -0.011 58.027 58.100 -0.105 0.000 1.283 186 Y CB 0.647 39.073 38.460 -0.057 0.000 1.138 186 Y HN 0.096 nan 8.280 nan 0.000 0.522 187 Q N 0.076 119.655 119.800 -0.370 0.000 1.548 187 Q HA -0.357 3.980 4.340 -0.004 0.000 0.362 187 Q C 1.371 176.926 176.000 -0.741 0.000 0.909 187 Q CA 1.784 56.929 55.803 -1.097 0.000 0.779 187 Q CB -1.374 27.020 28.738 -0.575 0.000 3.939 187 Q HN 0.516 nan 8.270 nan 0.000 0.634 188 N N 0.962 119.463 118.700 -0.332 0.000 2.453 188 N HA -0.126 4.612 4.740 -0.004 0.000 0.183 188 N C -0.235 175.274 175.510 -0.002 0.000 1.041 188 N CA 1.253 54.315 53.050 0.020 0.000 0.900 188 N CB -0.118 38.405 38.487 0.061 0.000 0.961 188 N HN 0.397 nan 8.380 nan 0.000 0.443 189 K N 2.010 122.378 120.400 -0.054 0.000 2.715 189 K HA 0.055 4.372 4.320 -0.004 0.000 0.248 189 K C 1.262 177.694 176.600 -0.280 0.000 1.276 189 K CA -0.172 56.064 56.287 -0.085 0.000 1.209 189 K CB 0.219 32.718 32.500 -0.001 0.000 1.509 189 K HN 0.416 nan 8.250 nan 0.000 0.261 190 K N -0.049 120.066 120.400 -0.476 0.000 2.147 190 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 190 K C 1.892 177.807 176.600 -1.143 0.000 1.049 190 K CA 1.290 56.885 56.287 -1.154 0.000 0.936 190 K CB -0.123 31.719 32.500 -1.097 0.000 0.722 190 K HN 0.222 nan 8.250 nan 0.000 0.446 191 A N 2.216 124.741 122.820 -0.492 0.000 1.933 191 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 191 A C 1.499 178.952 177.584 -0.218 0.000 1.175 191 A CA 1.925 53.846 52.037 -0.193 0.000 0.628 191 A CB -0.482 18.502 19.000 -0.028 0.000 0.814 191 A HN 0.372 nan 8.150 nan 0.000 0.444 192 D N -1.759 118.488 120.400 -0.256 0.000 2.144 192 D HA -0.133 4.504 4.640 -0.004 0.000 0.200 192 D C 1.648 177.686 176.300 -0.437 0.000 0.978 192 D CA 1.521 55.418 54.000 -0.172 0.000 0.833 192 D CB -0.452 40.375 40.800 0.046 0.000 0.961 192 D HN 0.647 nan 8.370 nan 0.000 0.470 193 Y N 0.885 120.514 120.300 -1.119 0.000 2.163 193 Y HA -0.213 4.335 4.550 -0.004 0.000 0.288 193 Y C 1.884 177.445 175.900 -0.564 0.000 1.136 193 Y CA 1.334 58.657 58.100 -1.295 0.000 1.147 193 Y CB -0.595 36.984 38.460 -1.467 0.000 0.987 193 Y HN -0.191 nan 8.280 nan 0.000 0.509 194 F N 1.101 120.686 119.950 -0.608 0.000 2.126 194 F HA -0.135 4.390 4.527 -0.004 0.000 0.299 194 F C 2.531 178.214 175.800 -0.195 0.000 1.096 194 F CA 1.700 59.407 58.000 -0.490 0.000 1.255 194 F CB -1.197 37.667 39.000 -0.227 0.000 0.997 194 F HN 0.074 nan 8.300 nan 0.000 0.479 195 K N 0.406 120.843 120.400 0.062 0.000 2.026 195 K HA -0.100 4.218 4.320 -0.004 0.000 0.208 195 K C 2.238 178.909 176.600 0.119 0.000 1.048 195 K CA 1.332 57.704 56.287 0.141 0.000 0.929 195 K CB -0.314 32.230 32.500 0.074 0.000 0.713 195 K HN 0.144 nan 8.250 nan 0.000 0.439 196 A N 1.056 123.870 122.820 -0.011 0.000 1.968 196 A HA -0.077 4.241 4.320 -0.004 0.000 0.217 196 A C 2.100 179.621 177.584 -0.106 0.000 1.169 196 A CA 1.119 53.191 52.037 0.058 0.000 0.638 196 A CB -0.530 18.624 19.000 0.257 0.000 0.812 196 A HN 0.496 nan 8.150 nan 0.000 0.446 197 I N -1.507 118.880 120.570 -0.305 0.000 2.454 197 I HA -0.252 3.916 4.170 -0.004 0.000 0.254 197 I C 1.861 177.683 176.117 -0.491 0.000 1.156 197 I CA 1.090 62.121 61.300 -0.448 0.000 1.433 197 I CB -0.096 37.481 38.000 -0.706 0.000 1.082 197 I HN 0.606 nan 8.210 nan 0.000 0.432 198 W N 0.872 122.061 121.300 -0.185 0.000 2.525 198 W HA -0.117 4.540 4.660 -0.004 0.000 0.259 198 W C 1.986 178.413 176.519 -0.153 0.000 1.253 198 W CA 0.780 58.056 57.345 -0.115 0.000 1.262 198 W CB -0.867 28.579 29.460 -0.023 0.000 1.122 198 W HN 0.178 nan 8.180 nan 0.000 0.607 199 N N -0.182 118.401 118.700 -0.195 0.000 2.453 199 N HA -0.107 4.630 4.740 -0.004 0.000 0.183 199 N C 1.208 176.508 175.510 -0.350 0.000 1.041 199 N CA 1.547 54.341 53.050 -0.426 0.000 0.900 199 N CB -0.114 37.655 38.487 -1.197 0.000 0.961 199 N HN 0.101 nan 8.380 nan 0.000 0.443 200 V N -3.535 116.201 119.914 -0.297 0.000 3.166 200 V HA 0.352 4.469 4.120 -0.004 0.000 0.332 200 V C 0.166 176.131 176.094 -0.216 0.000 1.434 200 V CA -0.538 61.634 62.300 -0.214 0.000 1.121 200 V CB -0.173 31.536 31.823 -0.191 0.000 1.062 200 V HN -0.216 nan 8.190 nan 0.000 0.489 201 V N 2.750 122.541 119.914 -0.205 0.000 2.555 201 V HA 0.265 4.383 4.120 -0.004 0.000 0.286 201 V C 0.622 176.574 176.094 -0.236 0.000 1.044 201 V CA 0.195 62.305 62.300 -0.317 0.000 1.026 201 V CB 1.114 32.672 31.823 -0.443 0.000 0.981 201 V HN 0.616 nan 8.190 nan 0.000 0.480 202 N N 4.194 122.757 118.700 -0.227 0.000 2.663 202 N HA 0.118 4.856 4.740 -0.004 0.000 0.250 202 N C 0.425 175.891 175.510 -0.073 0.000 1.129 202 N CA -0.124 52.878 53.050 -0.080 0.000 0.995 202 N CB 0.150 38.630 38.487 -0.012 0.000 1.324 202 N HN 0.701 nan 8.380 nan 0.000 0.512 203 W N 2.392 123.721 121.300 0.047 0.000 2.595 203 W HA 0.051 4.709 4.660 -0.004 0.000 0.257 203 W C 1.762 178.307 176.519 0.044 0.000 1.267 203 W CA 0.020 57.396 57.345 0.051 0.000 1.300 203 W CB 0.397 29.879 29.460 0.037 0.000 1.120 203 W HN 0.426 nan 8.180 nan 0.000 0.618 204 K N 0.152 120.690 120.400 0.231 0.000 2.057 204 K HA -0.201 4.117 4.320 -0.004 0.000 0.206 204 K C 1.733 178.414 176.600 0.135 0.000 1.050 204 K CA 1.579 57.961 56.287 0.158 0.000 0.935 204 K CB -0.285 32.286 32.500 0.117 0.000 0.715 204 K HN -0.028 nan 8.250 nan 0.000 0.439 205 E N 1.575 121.840 120.200 0.107 0.000 2.072 205 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 205 E C 1.828 178.489 176.600 0.101 0.000 0.985 205 E CA 1.469 57.921 56.400 0.086 0.000 0.801 205 E CB -0.191 29.544 29.700 0.057 0.000 0.750 205 E HN 0.267 nan 8.360 nan 0.000 0.452 206 A N -0.019 122.867 122.820 0.110 0.000 1.902 206 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 206 A C 2.441 180.167 177.584 0.237 0.000 1.181 206 A CA 1.940 54.072 52.037 0.159 0.000 0.623 206 A CB -0.770 18.332 19.000 0.169 0.000 0.818 206 A HN 0.310 nan 8.150 nan 0.000 0.443 207 S N -0.860 114.979 115.700 0.232 0.000 2.368 207 S HA -0.141 4.326 4.470 -0.004 0.000 0.225 207 S C 2.095 176.823 174.600 0.213 0.000 1.030 207 S CA 1.148 59.470 58.200 0.203 0.000 0.999 207 S CB -0.336 62.951 63.200 0.146 0.000 0.844 207 S HN 0.596 nan 8.310 nan 0.000 0.459 208 R N 1.187 121.785 120.500 0.163 0.000 2.081 208 R HA -0.004 4.333 4.340 -0.004 0.000 0.235 208 R C 2.394 178.774 176.300 0.133 0.000 1.131 208 R CA 1.136 57.315 56.100 0.132 0.000 0.960 208 R CB -0.111 30.249 30.300 0.100 0.000 0.856 208 R HN 0.340 nan 8.270 nan 0.000 0.436 209 R N -0.807 119.778 120.500 0.141 0.000 2.115 209 R HA -0.128 4.209 4.340 -0.004 0.000 0.230 209 R C 2.189 178.572 176.300 0.139 0.000 1.111 209 R CA 1.204 57.372 56.100 0.114 0.000 0.976 209 R CB -0.429 29.929 30.300 0.097 0.000 0.870 209 R HN 0.223 nan 8.270 nan 0.000 0.445 210 F N 2.429 122.421 119.950 0.069 0.000 2.126 210 F HA -0.224 4.301 4.527 -0.004 0.000 0.299 210 F C 1.600 177.431 175.800 0.052 0.000 1.096 210 F CA 1.735 59.777 58.000 0.069 0.000 1.255 210 F CB -0.012 39.043 39.000 0.092 0.000 0.997 210 F HN -0.081 nan 8.300 nan 0.000 0.479 211 D N 0.180 120.705 120.400 0.209 0.000 2.149 211 D HA -0.070 4.568 4.640 -0.004 0.000 0.201 211 D C 2.335 178.640 176.300 0.008 0.000 0.972 211 D CA 1.349 55.411 54.000 0.104 0.000 0.835 211 D CB -0.591 40.298 40.800 0.149 0.000 0.966 211 D HN 0.361 nan 8.370 nan 0.000 0.476 212 A N 0.431 123.263 122.820 0.020 0.000 1.930 212 A HA 0.309 4.627 4.320 -0.004 0.000 0.217 212 A C 1.484 179.046 177.584 -0.037 0.000 1.175 212 A CA 1.570 53.607 52.037 0.001 0.000 0.627 212 A CB -0.801 18.210 19.000 0.018 0.000 0.815 212 A HN 0.363 nan 8.150 nan 0.000 0.443 213 G N 0.000 108.759 108.800 -0.069 0.000 5.446 213 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 213 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 213 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925