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 1gqo_1_S DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.031 177.300 -0.448 0.000 1.155 1 P CA 0.000 62.922 63.100 -0.296 0.000 0.800 1 P CB 0.000 31.468 31.700 -0.387 0.000 0.726 2 H N 0.322 119.093 119.070 -0.497 0.000 2.587 2 H HA 0.601 5.157 4.556 -0.000 0.000 0.325 2 H C -0.872 174.274 175.328 -0.304 0.000 1.012 2 H CA -0.529 55.316 56.048 -0.337 0.000 1.213 2 H CB 0.744 30.467 29.762 -0.065 0.000 1.431 2 H HN 0.156 nan 8.280 nan 0.000 0.492 3 F N 4.206 124.299 119.950 0.239 0.000 2.492 3 F HA 0.279 4.806 4.527 -0.000 0.000 0.327 3 F C -0.372 175.252 175.800 -0.293 0.000 1.079 3 F CA -1.103 56.892 58.000 -0.008 0.000 0.967 3 F CB 1.703 40.695 39.000 -0.013 0.000 1.169 3 F HN 0.253 nan 8.300 nan 0.000 0.472 4 L N 4.465 125.474 121.223 -0.358 0.000 2.275 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 4 L C -0.943 175.775 176.870 -0.254 0.000 1.046 4 L CA -0.730 53.735 54.840 -0.626 0.000 0.805 4 L CB 0.879 42.419 42.059 -0.865 0.000 1.193 4 L HN 0.478 nan 8.230 nan 0.000 0.426 5 I N 6.945 127.370 120.570 -0.243 0.000 2.306 5 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 5 I C -0.110 176.024 176.117 0.029 0.000 1.036 5 I CA -0.253 60.991 61.300 -0.094 0.000 1.221 5 I CB 1.177 39.063 38.000 -0.189 0.000 1.385 5 I HN 0.492 nan 8.210 nan 0.000 0.472 6 L N 7.281 128.543 121.223 0.066 0.000 2.280 6 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 6 L C -0.443 176.482 176.870 0.091 0.000 1.023 6 L CA -0.299 54.603 54.840 0.103 0.000 0.819 6 L CB 0.855 42.964 42.059 0.082 0.000 1.212 6 L HN 0.531 nan 8.230 nan 0.000 0.420 7 N N 3.065 121.803 118.700 0.063 0.000 2.372 7 N HA 0.436 5.176 4.740 -0.000 0.000 0.291 7 N C 0.013 175.503 175.510 -0.033 0.000 1.024 7 N CA -0.233 52.836 53.050 0.032 0.000 0.873 7 N CB 2.477 40.990 38.487 0.043 0.000 1.206 7 N HN 0.697 nan 8.380 nan 0.000 0.486 8 G N 1.242 110.030 108.800 -0.021 0.000 2.641 8 G HA2 0.419 4.379 3.960 -0.000 0.000 0.239 8 G HA3 0.419 4.379 3.960 -0.000 0.000 0.239 8 G C -2.615 172.263 174.900 -0.037 0.000 1.402 8 G CA -1.048 44.030 45.100 -0.036 0.000 1.046 8 G HN 0.283 nan 8.290 nan 0.000 0.565 9 P HA 0.030 nan 4.420 nan 0.000 0.264 9 P C -0.128 177.163 177.300 -0.014 0.000 1.183 9 P CA 0.362 63.446 63.100 -0.028 0.000 0.763 9 P CB 0.544 32.231 31.700 -0.021 0.000 0.807 10 N N -0.060 118.621 118.700 -0.033 0.000 2.951 10 N HA -0.166 4.574 4.740 -0.000 0.000 0.218 10 N C 1.047 176.522 175.510 -0.058 0.000 0.858 10 N CA 1.239 54.263 53.050 -0.043 0.000 1.050 10 N CB -2.070 36.401 38.487 -0.028 0.000 1.012 10 N HN 0.211 nan 8.380 nan 0.000 0.611 11 V N 2.700 122.592 119.914 -0.035 0.000 2.469 11 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 11 V C 2.264 178.330 176.094 -0.048 0.000 1.064 11 V CA 2.236 64.522 62.300 -0.023 0.000 1.066 11 V CB -0.540 31.294 31.823 0.019 0.000 0.667 11 V HN 0.560 nan 8.190 nan 0.000 0.461 12 N N 1.005 119.668 118.700 -0.062 0.000 2.443 12 N HA -0.203 4.537 4.740 -0.000 0.000 0.184 12 N C 1.483 176.947 175.510 -0.076 0.000 1.037 12 N CA 0.984 53.992 53.050 -0.070 0.000 0.896 12 N CB -0.383 38.061 38.487 -0.071 0.000 0.959 12 N HN 0.399 nan 8.380 nan 0.000 0.442 13 R N -0.062 120.383 120.500 -0.092 0.000 2.334 13 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 13 R C 0.048 176.262 176.300 -0.144 0.000 0.917 13 R CA -0.708 55.327 56.100 -0.108 0.000 1.073 13 R CB -0.373 29.857 30.300 -0.117 0.000 1.056 13 R HN 0.158 nan 8.270 nan 0.000 0.506 14 L N 0.886 122.028 121.223 -0.136 0.000 2.543 14 L HA 0.023 4.363 4.340 -0.000 0.000 0.285 14 L C 1.534 178.353 176.870 -0.086 0.000 1.236 14 L CA 1.678 56.437 54.840 -0.136 0.000 0.871 14 L CB -0.096 41.933 42.059 -0.051 0.000 1.121 14 L HN 0.664 nan 8.230 nan 0.000 0.501 15 G N 1.936 110.695 108.800 -0.068 0.000 2.205 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 15 G C 0.756 175.638 174.900 -0.030 0.000 0.980 15 G CA 0.729 45.817 45.100 -0.021 0.000 0.632 15 G HN 0.968 nan 8.290 nan 0.000 0.533 16 S N -0.258 115.406 115.700 -0.060 0.000 2.743 16 S HA 0.564 5.034 4.470 -0.000 0.000 0.230 16 S C 0.718 175.293 174.600 -0.042 0.000 0.950 16 S CA 0.772 58.942 58.200 -0.050 0.000 0.976 16 S CB -0.012 63.150 63.200 -0.063 0.000 0.779 16 S HN 1.469 nan 8.310 nan 0.000 0.487 17 R N -1.701 118.783 120.500 -0.026 0.000 3.217 17 R HA 0.614 4.954 4.340 -0.000 0.000 0.261 17 R C -0.829 175.515 176.300 0.073 0.000 1.028 17 R CA -0.405 55.702 56.100 0.012 0.000 0.895 17 R CB -0.560 29.737 30.300 -0.006 0.000 1.487 17 R HN -0.006 nan 8.270 nan 0.000 0.419 18 E N 1.156 121.435 120.200 0.131 0.000 2.493 18 E HA 0.140 4.490 4.350 -0.000 0.000 0.255 18 E C -1.917 174.805 176.600 0.203 0.000 0.999 18 E CA -0.882 55.606 56.400 0.147 0.000 0.934 18 E CB -0.155 29.625 29.700 0.134 0.000 0.940 18 E HN 0.467 nan 8.360 nan 0.000 0.473 19 P HA 0.074 nan 4.420 nan 0.000 0.267 19 P C -0.040 177.298 177.300 0.062 0.000 1.289 19 P CA 0.306 63.472 63.100 0.111 0.000 0.866 19 P CB 0.535 32.276 31.700 0.069 0.000 1.309 20 E N -0.435 119.789 120.200 0.040 0.000 2.250 20 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 20 E C 1.702 178.274 176.600 -0.047 0.000 0.986 20 E CA 0.606 57.007 56.400 0.000 0.000 0.849 20 E CB -0.298 29.403 29.700 0.001 0.000 0.797 20 E HN 0.053 nan 8.360 nan 0.000 0.482 21 V N -0.671 119.196 119.914 -0.078 0.000 2.788 21 V HA 0.071 4.191 4.120 -0.000 0.000 0.241 21 V C 1.179 177.042 176.094 -0.384 0.000 1.083 21 V CA 0.878 63.014 62.300 -0.273 0.000 1.103 21 V CB -0.088 31.485 31.823 -0.416 0.000 0.800 21 V HN 0.173 nan 8.190 nan 0.000 0.476 22 F N 0.422 120.373 119.950 0.002 0.000 2.694 22 F HA 0.601 5.128 4.527 -0.000 0.000 0.292 22 F C 1.287 177.093 175.800 0.011 0.000 1.121 22 F CA 0.799 58.804 58.000 0.008 0.000 1.352 22 F CB 0.742 39.750 39.000 0.013 0.000 1.107 22 F HN 0.284 nan 8.300 nan 0.000 0.597 23 G N 0.504 109.403 108.800 0.165 0.000 2.650 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 23 G C 0.046 175.000 174.900 0.090 0.000 1.205 23 G CA -0.770 44.392 45.100 0.103 0.000 0.781 23 G HN 0.118 nan 8.290 nan 0.000 0.648 24 R N 0.048 120.582 120.500 0.055 0.000 2.148 24 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 24 R C 1.503 177.819 176.300 0.026 0.000 1.088 24 R CA 1.533 57.655 56.100 0.037 0.000 0.985 24 R CB -0.096 30.218 30.300 0.025 0.000 0.880 24 R HN 0.739 nan 8.270 nan 0.000 0.451 25 Q N 0.513 120.330 119.800 0.029 0.000 2.306 25 Q HA 0.133 4.473 4.340 -0.000 0.000 0.241 25 Q C 0.025 176.027 176.000 0.004 0.000 0.948 25 Q CA -0.042 55.768 55.803 0.012 0.000 0.886 25 Q CB 1.175 29.919 28.738 0.010 0.000 1.227 25 Q HN 0.070 nan 8.270 nan 0.000 0.457 26 T N -1.676 112.865 114.554 -0.021 0.000 2.824 26 T HA 0.176 4.526 4.350 -0.000 0.000 0.277 26 T C 0.904 175.572 174.700 -0.053 0.000 0.975 26 T CA -0.840 61.237 62.100 -0.038 0.000 0.966 26 T CB 0.639 69.477 68.868 -0.050 0.000 1.054 26 T HN 0.509 nan 8.240 nan 0.000 0.533 27 L N 0.701 121.882 121.223 -0.069 0.000 2.083 27 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 27 L C 2.547 179.323 176.870 -0.157 0.000 1.083 27 L CA 2.048 56.829 54.840 -0.099 0.000 0.752 27 L CB -1.629 40.375 42.059 -0.092 0.000 0.899 27 L HN 0.940 nan 8.230 nan 0.000 0.433 28 T N -0.175 114.295 114.554 -0.141 0.000 2.652 28 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 28 T C 1.493 176.101 174.700 -0.154 0.000 1.039 28 T CA 1.669 63.672 62.100 -0.162 0.000 1.153 28 T CB -0.391 68.405 68.868 -0.120 0.000 0.863 28 T HN 0.422 nan 8.240 nan 0.000 0.428 29 D N 0.875 121.213 120.400 -0.103 0.000 2.106 29 D HA -0.072 4.568 4.640 -0.000 0.000 0.191 29 D C 2.116 178.363 176.300 -0.087 0.000 0.997 29 D CA 0.939 54.893 54.000 -0.077 0.000 0.834 29 D CB -0.483 40.291 40.800 -0.044 0.000 0.956 29 D HN 0.338 nan 8.370 nan 0.000 0.448 30 I N 0.911 121.420 120.570 -0.101 0.000 2.163 30 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 30 I C 2.480 178.492 176.117 -0.174 0.000 1.085 30 I CA 1.218 62.451 61.300 -0.112 0.000 1.347 30 I CB -0.123 37.803 38.000 -0.124 0.000 1.044 30 I HN 0.018 nan 8.210 nan 0.000 0.408 31 E N -0.036 119.971 120.200 -0.321 0.000 2.153 31 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 31 E C 1.998 178.435 176.600 -0.272 0.000 0.988 31 E CA 1.626 57.661 56.400 -0.608 0.000 0.811 31 E CB 0.124 29.319 29.700 -0.843 0.000 0.746 31 E HN 0.442 nan 8.360 nan 0.000 0.466 32 T N 0.886 115.343 114.554 -0.161 0.000 2.737 32 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 32 T C 1.288 176.034 174.700 0.077 0.000 1.038 32 T CA 1.243 63.316 62.100 -0.045 0.000 1.144 32 T CB -0.226 68.605 68.868 -0.061 0.000 0.866 32 T HN 0.197 nan 8.240 nan 0.000 0.434 33 D N 1.076 121.506 120.400 0.050 0.000 2.144 33 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 33 D C 2.118 178.526 176.300 0.180 0.000 0.978 33 D CA 0.780 54.838 54.000 0.097 0.000 0.833 33 D CB -0.128 40.700 40.800 0.047 0.000 0.961 33 D HN 0.322 nan 8.370 nan 0.000 0.470 34 L N -0.240 121.100 121.223 0.194 0.000 2.141 34 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 34 L C 2.343 179.471 176.870 0.431 0.000 1.094 34 L CA 0.456 55.497 54.840 0.335 0.000 0.763 34 L CB -0.344 41.952 42.059 0.396 0.000 0.908 34 L HN -0.073 nan 8.230 nan 0.000 0.437 35 F N 0.745 120.850 119.950 0.259 0.000 2.161 35 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 35 F C 2.640 178.523 175.800 0.138 0.000 1.089 35 F CA 1.648 59.773 58.000 0.209 0.000 1.282 35 F CB -0.091 38.986 39.000 0.129 0.000 1.010 35 F HN 0.144 nan 8.300 nan 0.000 0.485 36 Q N -1.323 118.643 119.800 0.276 0.000 2.062 36 Q HA -0.160 4.180 4.340 -0.000 0.000 0.196 36 Q C 2.204 178.277 176.000 0.121 0.000 0.967 36 Q CA 1.408 57.311 55.803 0.166 0.000 0.832 36 Q CB -0.861 27.974 28.738 0.162 0.000 0.899 36 Q HN 0.466 nan 8.270 nan 0.000 0.442 37 F N 2.419 122.393 119.950 0.041 0.000 2.087 37 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 37 F C 2.227 178.022 175.800 -0.008 0.000 1.100 37 F CA 1.613 59.631 58.000 0.030 0.000 1.226 37 F CB -0.456 38.583 39.000 0.065 0.000 0.983 37 F HN 0.035 nan 8.300 nan 0.000 0.479 38 A N -0.043 122.731 122.820 -0.077 0.000 1.865 38 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 38 A C 2.217 179.616 177.584 -0.308 0.000 1.191 38 A CA 1.917 53.815 52.037 -0.231 0.000 0.623 38 A CB -1.122 17.752 19.000 -0.211 0.000 0.826 38 A HN 0.575 nan 8.150 nan 0.000 0.444 39 E N -0.615 119.426 120.200 -0.265 0.000 2.085 39 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 39 E C 2.137 178.524 176.600 -0.355 0.000 0.994 39 E CA 0.961 57.195 56.400 -0.278 0.000 0.801 39 E CB -0.232 29.374 29.700 -0.157 0.000 0.743 39 E HN 0.602 nan 8.360 nan 0.000 0.453 40 A N 0.197 122.855 122.820 -0.270 0.000 2.168 40 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 40 A C 1.790 179.215 177.584 -0.265 0.000 1.152 40 A CA 0.686 52.569 52.037 -0.256 0.000 0.716 40 A CB -0.080 18.846 19.000 -0.125 0.000 0.794 40 A HN 0.169 nan 8.150 nan 0.000 0.465 41 L N -1.958 119.079 121.223 -0.310 0.000 2.640 41 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 41 L C -0.258 176.617 176.870 0.008 0.000 1.123 41 L CA -0.366 54.377 54.840 -0.160 0.000 0.900 41 L CB -0.190 41.660 42.059 -0.347 0.000 1.146 41 L HN 0.566 nan 8.230 nan 0.000 0.484 42 H N 0.164 119.141 119.070 -0.155 0.000 2.794 42 H HA -0.129 4.427 4.556 -0.000 0.000 0.334 42 H C -0.574 174.659 175.328 -0.158 0.000 1.154 42 H CA 0.859 56.826 56.048 -0.136 0.000 1.129 42 H CB -1.621 28.080 29.762 -0.102 0.000 1.600 42 H HN 0.400 nan 8.280 nan 0.000 0.410 43 I N -2.399 118.073 120.570 -0.164 0.000 2.918 43 I HA 0.478 4.648 4.170 -0.000 0.000 0.301 43 I C -0.611 175.346 176.117 -0.266 0.000 1.312 43 I CA -1.382 59.802 61.300 -0.193 0.000 1.007 43 I CB 2.279 40.181 38.000 -0.164 0.000 1.281 43 I HN 0.063 nan 8.210 nan 0.000 0.440 44 Q N 3.915 123.523 119.800 -0.320 0.000 2.266 44 Q HA 0.812 5.152 4.340 -0.000 0.000 0.261 44 Q C -1.379 174.491 176.000 -0.217 0.000 0.985 44 Q CA -0.886 54.674 55.803 -0.405 0.000 0.873 44 Q CB 3.017 31.309 28.738 -0.742 0.000 1.306 44 Q HN 0.508 nan 8.270 nan 0.000 0.447 45 L N 0.951 122.077 121.223 -0.161 0.000 2.422 45 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 45 L C -0.763 176.095 176.870 -0.019 0.000 0.984 45 L CA -0.700 54.089 54.840 -0.086 0.000 0.819 45 L CB 2.629 44.516 42.059 -0.286 0.000 1.330 45 L HN 0.610 nan 8.230 nan 0.000 0.410 46 T N 1.699 116.210 114.554 -0.072 0.000 2.841 46 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 46 T C -0.846 173.697 174.700 -0.263 0.000 1.000 46 T CA -0.337 61.782 62.100 0.033 0.000 0.977 46 T CB 1.156 70.142 68.868 0.196 0.000 0.979 46 T HN 0.101 nan 8.240 nan 0.000 0.446 47 F N 2.449 122.500 119.950 0.168 0.000 2.450 47 F HA 0.770 5.297 4.527 -0.000 0.000 0.332 47 F C -0.372 175.558 175.800 0.217 0.000 1.093 47 F CA -1.147 56.932 58.000 0.132 0.000 1.003 47 F CB 1.386 40.438 39.000 0.087 0.000 1.151 47 F HN 0.471 nan 8.300 nan 0.000 0.474 48 F N 3.471 123.521 119.950 0.166 0.000 2.605 48 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 48 F C -1.531 174.317 175.800 0.081 0.000 1.159 48 F CA -0.433 57.627 58.000 0.100 0.000 0.999 48 F CB 1.433 40.465 39.000 0.054 0.000 1.258 48 F HN 0.408 nan 8.300 nan 0.000 0.464 49 Q N 4.373 123.749 119.800 -0.707 0.000 2.372 49 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 49 Q C -1.848 173.700 176.000 -0.754 0.000 1.078 49 Q CA -0.303 55.176 55.803 -0.540 0.000 0.806 49 Q CB 2.397 30.992 28.738 -0.239 0.000 1.332 49 Q HN 0.831 nan 8.270 nan 0.000 0.435 50 S N 2.684 118.111 115.700 -0.456 0.000 2.547 50 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 50 S C -0.504 174.057 174.600 -0.065 0.000 1.150 50 S CA -0.498 57.561 58.200 -0.234 0.000 0.850 50 S CB 0.951 64.043 63.200 -0.180 0.000 1.118 50 S HN 0.682 nan 8.310 nan 0.000 0.461 51 N N 1.353 120.068 118.700 0.024 0.000 2.353 51 N HA 0.083 4.823 4.740 -0.000 0.000 0.185 51 N C -0.347 175.100 175.510 -0.105 0.000 1.098 51 N CA 0.348 53.371 53.050 -0.045 0.000 0.872 51 N CB -0.069 38.364 38.487 -0.090 0.000 0.970 51 N HN 0.614 nan 8.380 nan 0.000 0.467 52 H N 0.962 120.022 119.070 -0.015 0.000 2.620 52 H HA 0.054 4.610 4.556 -0.000 0.000 0.313 52 H C 0.953 176.282 175.328 0.001 0.000 1.075 52 H CA -0.057 55.993 56.048 0.005 0.000 1.397 52 H CB 2.053 31.830 29.762 0.025 0.000 1.446 52 H HN 0.231 nan 8.280 nan 0.000 0.493 53 E N 3.257 123.493 120.200 0.060 0.000 2.058 53 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 53 E C 2.067 178.694 176.600 0.046 0.000 0.997 53 E CA 1.147 57.557 56.400 0.017 0.000 0.801 53 E CB -0.170 29.517 29.700 -0.021 0.000 0.746 53 E HN 0.919 nan 8.360 nan 0.000 0.450 54 G N 0.560 109.406 108.800 0.078 0.000 2.448 54 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 54 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 54 G C 1.149 176.078 174.900 0.049 0.000 1.127 54 G CA 0.992 46.123 45.100 0.051 0.000 0.766 54 G HN 0.256 nan 8.290 nan 0.000 0.552 55 D N 0.502 120.969 120.400 0.112 0.000 2.123 55 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 55 D C 2.725 179.133 176.300 0.180 0.000 0.976 55 D CA 0.374 54.471 54.000 0.162 0.000 0.831 55 D CB -0.212 40.745 40.800 0.262 0.000 0.974 55 D HN 0.291 nan 8.370 nan 0.000 0.469 56 L N 0.506 121.816 121.223 0.145 0.000 2.046 56 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 56 L C 2.546 179.417 176.870 0.001 0.000 1.077 56 L CA 0.813 55.717 54.840 0.106 0.000 0.747 56 L CB -0.486 41.606 42.059 0.056 0.000 0.896 56 L HN 0.023 nan 8.230 nan 0.000 0.432 57 I N 0.072 120.603 120.570 -0.065 0.000 2.179 57 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 57 I C 2.247 178.135 176.117 -0.382 0.000 1.088 57 I CA 1.236 62.403 61.300 -0.221 0.000 1.357 57 I CB -0.449 37.430 38.000 -0.202 0.000 1.051 57 I HN 0.272 nan 8.210 nan 0.000 0.409 58 D N 1.261 121.533 120.400 -0.214 0.000 2.104 58 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 58 D C 2.270 178.515 176.300 -0.091 0.000 0.994 58 D CA 1.753 55.664 54.000 -0.148 0.000 0.830 58 D CB -0.240 40.523 40.800 -0.060 0.000 0.959 58 D HN 0.358 nan 8.370 nan 0.000 0.452 59 A N 0.613 123.390 122.820 -0.070 0.000 1.933 59 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 59 A C 2.409 180.000 177.584 0.012 0.000 1.175 59 A CA 0.939 52.943 52.037 -0.055 0.000 0.628 59 A CB -0.704 18.270 19.000 -0.043 0.000 0.814 59 A HN 0.193 nan 8.150 nan 0.000 0.444 60 I N -1.192 119.379 120.570 0.002 0.000 2.202 60 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 60 I C 2.376 178.580 176.117 0.145 0.000 1.091 60 I CA 1.594 62.929 61.300 0.059 0.000 1.368 60 I CB -0.549 37.478 38.000 0.045 0.000 1.058 60 I HN 0.473 nan 8.210 nan 0.000 0.410 61 H N 0.015 119.105 119.070 0.033 0.000 2.387 61 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 61 H C 1.769 177.109 175.328 0.019 0.000 1.099 61 H CA 1.174 57.236 56.048 0.025 0.000 1.315 61 H CB 0.088 29.860 29.762 0.017 0.000 1.380 61 H HN 0.412 nan 8.280 nan 0.000 0.513 62 E N 0.140 120.419 120.200 0.132 0.000 2.442 62 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 62 E C 2.199 178.833 176.600 0.058 0.000 1.030 62 E CA 0.335 56.772 56.400 0.063 0.000 0.869 62 E CB 0.296 30.006 29.700 0.018 0.000 0.857 62 E HN 0.413 nan 8.360 nan 0.000 0.505 63 A N 1.256 124.151 122.820 0.125 0.000 1.933 63 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 63 A C 2.024 179.683 177.584 0.126 0.000 1.175 63 A CA 1.647 53.825 52.037 0.235 0.000 0.628 63 A CB -0.370 18.784 19.000 0.258 0.000 0.814 63 A HN 0.202 nan 8.150 nan 0.000 0.444 64 E N 0.406 120.656 120.200 0.083 0.000 2.147 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 64 E C 1.531 178.131 176.600 -0.000 0.000 1.005 64 E CA 1.873 58.302 56.400 0.049 0.000 0.810 64 E CB -0.189 29.536 29.700 0.041 0.000 0.736 64 E HN 0.729 nan 8.360 nan 0.000 0.460 65 E N -1.088 119.089 120.200 -0.040 0.000 2.465 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 65 E C 1.213 177.718 176.600 -0.158 0.000 1.053 65 E CA 0.073 56.428 56.400 -0.076 0.000 0.869 65 E CB 0.366 30.025 29.700 -0.068 0.000 0.977 65 E HN 0.318 nan 8.360 nan 0.000 0.483 66 Q N -1.011 118.633 119.800 -0.260 0.000 2.181 66 Q HA 0.088 4.428 4.340 -0.000 0.000 0.244 66 Q C -0.479 175.120 176.000 -0.669 0.000 0.745 66 Q CA -0.017 55.466 55.803 -0.533 0.000 0.934 66 Q CB 0.700 28.963 28.738 -0.793 0.000 1.220 66 Q HN 0.105 nan 8.270 nan 0.000 0.478 67 Y N -0.328 119.911 120.300 -0.102 0.000 2.621 67 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 67 Y C 0.866 176.771 175.900 0.008 0.000 1.074 67 Y CA -0.510 57.531 58.100 -0.099 0.000 1.149 67 Y CB 1.967 40.374 38.460 -0.088 0.000 1.302 67 Y HN 0.029 nan 8.280 nan 0.000 0.501 68 S N -1.233 114.621 115.700 0.257 0.000 2.578 68 S HA 0.622 5.092 4.470 -0.000 0.000 0.231 68 S C 0.194 175.016 174.600 0.369 0.000 0.994 68 S CA 0.077 58.424 58.200 0.245 0.000 0.956 68 S CB 0.337 63.645 63.200 0.178 0.000 0.870 68 S HN 1.019 nan 8.310 nan 0.000 0.494 69 G N 0.716 109.783 108.800 0.445 0.000 2.556 69 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 69 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 69 G C -1.823 173.167 174.900 0.150 0.000 1.516 69 G CA -0.882 44.368 45.100 0.251 0.000 0.824 69 G HN 0.239 nan 8.290 nan 0.000 0.535 70 I N 0.487 121.073 120.570 0.028 0.000 2.545 70 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 70 I C -0.464 175.632 176.117 -0.036 0.000 1.040 70 I CA -1.264 60.027 61.300 -0.015 0.000 1.068 70 I CB 2.465 40.464 38.000 -0.001 0.000 1.251 70 I HN 0.200 nan 8.210 nan 0.000 0.424 71 V N 6.402 126.299 119.914 -0.029 0.000 2.347 71 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 71 V C -0.483 175.628 176.094 0.028 0.000 1.021 71 V CA -0.542 61.760 62.300 0.002 0.000 0.847 71 V CB 1.572 33.434 31.823 0.066 0.000 0.990 71 V HN 0.396 nan 8.190 nan 0.000 0.444 72 L N 5.222 126.437 121.223 -0.013 0.000 2.349 72 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 72 L C -0.478 176.330 176.870 -0.105 0.000 0.996 72 L CA -0.120 54.707 54.840 -0.022 0.000 0.825 72 L CB 1.743 43.785 42.059 -0.029 0.000 1.243 72 L HN 0.588 nan 8.230 nan 0.000 0.412 73 N N 6.705 125.353 118.700 -0.086 0.000 2.707 73 N HA 0.464 5.204 4.740 -0.000 0.000 0.235 73 N C -2.225 173.221 175.510 -0.106 0.000 1.028 73 N CA -2.172 50.758 53.050 -0.200 0.000 0.906 73 N CB 1.518 39.918 38.487 -0.145 0.000 1.131 73 N HN 0.439 nan 8.380 nan 0.000 0.509 74 P HA 0.170 nan 4.420 nan 0.000 0.249 74 P C 0.724 178.008 177.300 -0.026 0.000 1.229 74 P CA 0.434 63.497 63.100 -0.061 0.000 0.788 74 P CB 0.160 31.814 31.700 -0.076 0.000 1.072 75 G N 1.071 109.886 108.800 0.025 0.000 2.601 75 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 75 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 75 G C 1.014 175.977 174.900 0.106 0.000 1.294 75 G CA 0.090 45.250 45.100 0.099 0.000 0.912 75 G HN 0.302 nan 8.290 nan 0.000 0.574 76 A N -0.664 122.246 122.820 0.151 0.000 2.216 76 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 76 A C 2.491 180.136 177.584 0.103 0.000 1.160 76 A CA 1.814 54.008 52.037 0.262 0.000 0.725 76 A CB -0.350 18.918 19.000 0.446 0.000 0.784 76 A HN 0.916 nan 8.150 nan 0.000 0.472 77 L N -0.864 120.274 121.223 -0.141 0.000 2.362 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 77 L C 2.757 179.375 176.870 -0.420 0.000 1.134 77 L CA 1.040 55.583 54.840 -0.495 0.000 0.807 77 L CB -0.412 41.425 42.059 -0.369 0.000 0.927 77 L HN 0.517 nan 8.230 nan 0.000 0.447 78 S N -0.347 115.139 115.700 -0.358 0.000 2.380 78 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 78 S C 1.910 176.272 174.600 -0.397 0.000 1.043 78 S CA 1.408 59.369 58.200 -0.399 0.000 1.038 78 S CB -0.268 62.595 63.200 -0.561 0.000 0.872 78 S HN 0.527 nan 8.310 nan 0.000 0.456 79 H N -1.040 118.072 119.070 0.070 0.000 2.548 79 H HA 0.102 4.658 4.556 -0.000 0.000 0.268 79 H C 1.279 176.682 175.328 0.125 0.000 0.975 79 H CA 1.363 57.492 56.048 0.135 0.000 1.195 79 H CB -0.157 29.780 29.762 0.291 0.000 1.397 79 H HN 0.907 nan 8.280 nan 0.000 0.572 80 Y N -2.661 117.574 120.300 -0.108 0.000 2.617 80 Y HA 0.367 4.917 4.550 -0.000 0.000 0.280 80 Y C 0.633 176.349 175.900 -0.307 0.000 1.005 80 Y CA -0.404 57.567 58.100 -0.214 0.000 1.194 80 Y CB 0.121 38.537 38.460 -0.074 0.000 1.405 80 Y HN -0.115 nan 8.280 nan 0.000 0.580 81 S N 1.641 117.062 115.700 -0.465 0.000 3.065 81 S HA 0.176 4.646 4.470 -0.000 0.000 0.311 81 S C 0.284 174.763 174.600 -0.203 0.000 1.204 81 S CA -0.345 57.652 58.200 -0.339 0.000 1.040 81 S CB -0.775 62.215 63.200 -0.350 0.000 1.436 81 S HN 0.504 nan 8.310 nan 0.000 0.532 82 Y N 2.509 122.814 120.300 0.009 0.000 2.439 82 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 82 Y C 2.418 178.329 175.900 0.018 0.000 1.130 82 Y CA 0.678 58.792 58.100 0.025 0.000 1.254 82 Y CB -0.076 38.410 38.460 0.044 0.000 1.000 82 Y HN 0.788 nan 8.280 nan 0.000 0.554 83 A N 0.242 123.139 122.820 0.128 0.000 1.930 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 83 A C 2.107 179.723 177.584 0.054 0.000 1.175 83 A CA 1.380 53.469 52.037 0.088 0.000 0.627 83 A CB -0.779 18.257 19.000 0.060 0.000 0.815 83 A HN 0.499 nan 8.150 nan 0.000 0.443 84 I N -1.162 119.414 120.570 0.009 0.000 2.353 84 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 84 I C 2.685 178.819 176.117 0.028 0.000 1.119 84 I CA 1.173 62.469 61.300 -0.006 0.000 1.417 84 I CB -0.291 37.676 38.000 -0.054 0.000 1.078 84 I HN 0.368 nan 8.210 nan 0.000 0.421 85 R N 1.101 121.628 120.500 0.045 0.000 2.083 85 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 85 R C 1.669 178.025 176.300 0.092 0.000 1.137 85 R CA 2.204 58.350 56.100 0.077 0.000 0.951 85 R CB -0.243 30.143 30.300 0.143 0.000 0.851 85 R HN 0.268 nan 8.270 nan 0.000 0.434 86 D N 0.054 120.518 120.400 0.107 0.000 2.219 86 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 86 D C 1.654 178.023 176.300 0.115 0.000 0.970 86 D CA 1.221 55.281 54.000 0.100 0.000 0.851 86 D CB -0.105 40.755 40.800 0.100 0.000 0.943 86 D HN 0.383 nan 8.370 nan 0.000 0.488 87 A N 0.309 123.210 122.820 0.135 0.000 1.877 87 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 87 A C 2.454 180.130 177.584 0.153 0.000 1.186 87 A CA 1.175 53.332 52.037 0.201 0.000 0.620 87 A CB -0.749 18.319 19.000 0.115 0.000 0.822 87 A HN 0.144 nan 8.150 nan 0.000 0.443 88 V N -0.279 119.694 119.914 0.099 0.000 2.407 88 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 88 V C 2.758 178.894 176.094 0.071 0.000 1.055 88 V CA 2.248 64.595 62.300 0.078 0.000 1.049 88 V CB -0.713 31.143 31.823 0.055 0.000 0.662 88 V HN 0.545 nan 8.190 nan 0.000 0.455 89 S N 0.608 116.348 115.700 0.067 0.000 2.399 89 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 89 S C 2.043 176.670 174.600 0.045 0.000 1.022 89 S CA 1.602 59.834 58.200 0.054 0.000 0.983 89 S CB -0.290 62.942 63.200 0.053 0.000 0.803 89 S HN 0.817 nan 8.310 nan 0.000 0.480 90 S N 1.031 116.761 115.700 0.050 0.000 2.603 90 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 90 S C 0.503 175.112 174.600 0.015 0.000 0.967 90 S CA -0.479 57.731 58.200 0.017 0.000 0.920 90 S CB -0.843 62.346 63.200 -0.018 0.000 0.773 90 S HN 0.592 nan 8.310 nan 0.000 0.529 91 I N -1.728 118.868 120.570 0.044 0.000 2.797 91 I HA 0.636 4.806 4.170 -0.000 0.000 0.307 91 I C 0.916 177.060 176.117 0.045 0.000 1.033 91 I CA -0.813 60.515 61.300 0.047 0.000 1.071 91 I CB 1.958 40.003 38.000 0.076 0.000 1.255 91 I HN 0.034 nan 8.210 nan 0.000 0.445 92 S N 3.650 119.375 115.700 0.043 0.000 2.503 92 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 92 S C 0.685 175.319 174.600 0.056 0.000 0.999 92 S CA -0.348 57.878 58.200 0.043 0.000 0.914 92 S CB -0.391 62.830 63.200 0.034 0.000 0.782 92 S HN 0.559 nan 8.310 nan 0.000 0.520 93 L N 3.058 124.323 121.223 0.069 0.000 2.439 93 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 93 L C -2.155 174.763 176.870 0.080 0.000 1.179 93 L CA -1.906 52.985 54.840 0.085 0.000 0.828 93 L CB -0.138 41.984 42.059 0.106 0.000 1.106 93 L HN 0.104 nan 8.230 nan 0.000 0.467 94 P HA 0.139 nan 4.420 nan 0.000 0.271 94 P C -0.875 176.468 177.300 0.072 0.000 1.220 94 P CA -0.107 63.047 63.100 0.090 0.000 0.768 94 P CB 1.189 32.956 31.700 0.112 0.000 0.848 95 V N 4.259 124.207 119.914 0.057 0.000 2.604 95 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 95 V C 0.111 176.205 176.094 0.001 0.000 1.043 95 V CA -0.742 61.574 62.300 0.026 0.000 0.888 95 V CB 2.365 34.203 31.823 0.025 0.000 0.995 95 V HN 0.263 nan 8.190 nan 0.000 0.429 96 V N 3.516 123.414 119.914 -0.026 0.000 2.409 96 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 96 V C -0.011 176.037 176.094 -0.077 0.000 1.020 96 V CA -0.664 61.595 62.300 -0.069 0.000 0.848 96 V CB 1.654 33.423 31.823 -0.090 0.000 0.990 96 V HN 0.954 nan 8.190 nan 0.000 0.430 97 E N 3.411 123.564 120.200 -0.078 0.000 2.289 97 E HA 0.562 4.912 4.350 -0.000 0.000 0.278 97 E C -1.370 175.143 176.600 -0.144 0.000 1.032 97 E CA -0.235 56.111 56.400 -0.091 0.000 0.854 97 E CB 1.531 31.220 29.700 -0.018 0.000 1.046 97 E HN 0.502 nan 8.360 nan 0.000 0.409 98 V N 5.283 125.021 119.914 -0.293 0.000 2.789 98 V HA 0.347 4.467 4.120 -0.000 0.000 0.311 98 V C -0.834 174.874 176.094 -0.643 0.000 1.073 98 V CA -0.772 61.305 62.300 -0.371 0.000 0.921 98 V CB 2.052 33.598 31.823 -0.461 0.000 1.009 98 V HN 0.721 nan 8.190 nan 0.000 0.426 99 H N 4.327 123.282 119.070 -0.191 0.000 2.679 99 H HA 0.403 4.959 4.556 -0.000 0.000 0.360 99 H C -0.082 175.157 175.328 -0.148 0.000 1.105 99 H CA -0.564 55.399 56.048 -0.142 0.000 1.196 99 H CB 2.657 32.353 29.762 -0.110 0.000 1.636 99 H HN 0.403 nan 8.280 nan 0.000 0.531 100 L N 1.531 122.747 121.223 -0.012 0.000 2.068 100 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 100 L C 1.336 178.184 176.870 -0.035 0.000 1.076 100 L CA 1.033 55.865 54.840 -0.014 0.000 0.753 100 L CB -0.210 41.901 42.059 0.086 0.000 0.910 100 L HN 0.509 nan 8.230 nan 0.000 0.439 101 S N -0.753 114.908 115.700 -0.065 0.000 2.645 101 S HA 0.168 4.638 4.470 -0.000 0.000 0.266 101 S C 0.241 174.734 174.600 -0.178 0.000 1.258 101 S CA -0.736 57.338 58.200 -0.211 0.000 0.990 101 S CB 0.623 63.547 63.200 -0.460 0.000 0.967 101 S HN 0.204 nan 8.310 nan 0.000 0.556 102 N N 0.932 119.515 118.700 -0.195 0.000 2.482 102 N HA 0.167 4.907 4.740 -0.000 0.000 0.242 102 N C 0.832 176.174 175.510 -0.279 0.000 1.100 102 N CA -0.384 52.551 53.050 -0.191 0.000 0.946 102 N CB -0.490 37.931 38.487 -0.109 0.000 1.227 102 N HN 0.700 nan 8.380 nan 0.000 0.508 103 L N 2.920 123.887 121.223 -0.426 0.000 2.127 103 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 103 L C 1.234 177.813 176.870 -0.486 0.000 1.089 103 L CA 1.318 55.867 54.840 -0.486 0.000 0.757 103 L CB -0.563 41.112 42.059 -0.640 0.000 0.899 103 L HN 0.578 nan 8.230 nan 0.000 0.434 104 Y N -0.165 119.949 120.300 -0.309 0.000 2.403 104 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 104 Y C 2.418 178.074 175.900 -0.407 0.000 1.143 104 Y CA 0.478 58.242 58.100 -0.561 0.000 1.257 104 Y CB -0.358 37.855 38.460 -0.411 0.000 0.984 104 Y HN 0.165 nan 8.280 nan 0.000 0.550 105 A N -0.291 122.463 122.820 -0.110 0.000 2.308 105 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 105 A C 1.153 178.719 177.584 -0.030 0.000 1.216 105 A CA -0.254 51.752 52.037 -0.052 0.000 0.864 105 A CB -0.018 18.941 19.000 -0.068 0.000 0.902 105 A HN 0.238 nan 8.150 nan 0.000 0.499 106 R N -0.007 120.473 120.500 -0.032 0.000 2.751 106 R HA 0.454 4.794 4.340 -0.000 0.000 0.217 106 R C -0.567 175.698 176.300 -0.058 0.000 1.436 106 R CA -0.934 55.126 56.100 -0.068 0.000 1.006 106 R CB -0.012 30.191 30.300 -0.162 0.000 2.065 106 R HN 0.198 nan 8.270 nan 0.000 0.525 107 E N 1.437 121.496 120.200 -0.235 0.000 2.459 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.264 107 E C 0.604 176.824 176.600 -0.633 0.000 1.055 107 E CA 0.305 56.498 56.400 -0.346 0.000 0.957 107 E CB 0.340 29.842 29.700 -0.329 0.000 0.952 107 E HN 0.540 nan 8.360 nan 0.000 0.448 108 E N 1.311 121.113 120.200 -0.665 0.000 2.118 108 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 108 E C 1.498 177.710 176.600 -0.646 0.000 0.992 108 E CA 1.201 57.039 56.400 -0.937 0.000 0.804 108 E CB -0.156 29.304 29.700 -0.400 0.000 0.741 108 E HN 0.678 nan 8.360 nan 0.000 0.458 109 F N 0.266 119.995 119.950 -0.368 0.000 2.365 109 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 109 F C 1.558 177.070 175.800 -0.481 0.000 1.090 109 F CA 0.551 58.374 58.000 -0.294 0.000 1.408 109 F CB -0.214 38.659 39.000 -0.212 0.000 1.060 109 F HN -0.146 nan 8.300 nan 0.000 0.534 110 R N -0.214 119.613 120.500 -1.121 0.000 2.334 110 R HA 0.131 4.471 4.340 -0.000 0.000 0.220 110 R C 0.710 176.805 176.300 -0.342 0.000 0.917 110 R CA 0.296 55.696 56.100 -1.168 0.000 1.073 110 R CB -0.763 28.971 30.300 -0.944 0.000 1.056 110 R HN 0.556 nan 8.270 nan 0.000 0.506 111 H N 0.480 119.379 119.070 -0.285 0.000 2.539 111 H HA 0.062 4.618 4.556 -0.000 0.000 0.267 111 H C 0.476 175.875 175.328 0.118 0.000 0.982 111 H CA -0.178 55.864 56.048 -0.009 0.000 1.146 111 H CB 0.515 30.309 29.762 0.054 0.000 1.382 111 H HN 0.125 nan 8.280 nan 0.000 0.577 112 Q N 1.097 121.027 119.800 0.217 0.000 2.359 112 Q HA 0.293 4.633 4.340 -0.000 0.000 0.274 112 Q C -1.418 174.743 176.000 0.268 0.000 1.074 112 Q CA -0.773 55.163 55.803 0.220 0.000 0.810 112 Q CB 2.598 31.441 28.738 0.175 0.000 1.342 112 Q HN 0.021 nan 8.270 nan 0.000 0.427 113 S N 1.572 117.371 115.700 0.165 0.000 2.451 113 S HA 0.365 4.835 4.470 -0.000 0.000 0.301 113 S C 0.799 175.436 174.600 0.062 0.000 1.116 113 S CA -0.182 58.069 58.200 0.085 0.000 1.093 113 S CB 0.951 64.183 63.200 0.054 0.000 1.017 113 S HN 0.627 nan 8.310 nan 0.000 0.482 114 V N 4.264 124.171 119.914 -0.012 0.000 3.406 114 V HA 0.238 4.358 4.120 -0.000 0.000 0.263 114 V C 1.372 177.484 176.094 0.030 0.000 1.172 114 V CA 0.838 63.131 62.300 -0.011 0.000 1.140 114 V CB -0.862 30.791 31.823 -0.284 0.000 0.784 114 V HN 0.857 nan 8.190 nan 0.000 0.467 115 I N 1.050 121.621 120.570 0.002 0.000 2.585 115 I HA 0.131 4.301 4.170 -0.000 0.000 0.254 115 I C 2.879 179.016 176.117 0.034 0.000 1.129 115 I CA 1.048 62.358 61.300 0.017 0.000 1.455 115 I CB -0.497 37.495 38.000 -0.013 0.000 1.111 115 I HN 0.283 nan 8.210 nan 0.000 0.433 116 A N 1.883 124.725 122.820 0.037 0.000 1.917 116 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 116 A C 0.076 177.682 177.584 0.037 0.000 1.182 116 A CA 1.916 53.975 52.037 0.036 0.000 0.633 116 A CB -2.030 16.999 19.000 0.049 0.000 0.819 116 A HN 0.267 nan 8.150 nan 0.000 0.448 117 P HA -0.142 nan 4.420 nan 0.000 0.217 117 P C 1.400 178.726 177.300 0.042 0.000 1.148 117 P CA 1.996 65.125 63.100 0.049 0.000 0.828 117 P CB -0.229 31.512 31.700 0.067 0.000 0.783 118 V N -5.505 114.437 119.914 0.046 0.000 3.621 118 V HA 0.511 4.631 4.120 -0.000 0.000 0.285 118 V C 0.861 176.976 176.094 0.036 0.000 1.346 118 V CA 0.166 62.492 62.300 0.043 0.000 1.104 118 V CB -0.901 30.953 31.823 0.053 0.000 0.913 118 V HN -0.035 nan 8.190 nan 0.000 0.432 119 A N 0.639 123.475 122.820 0.026 0.000 2.240 119 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 119 A C 1.341 178.929 177.584 0.006 0.000 1.121 119 A CA -0.379 51.667 52.037 0.016 0.000 0.851 119 A CB 0.538 19.539 19.000 0.002 0.000 1.167 119 A HN 0.147 nan 8.150 nan 0.000 0.503 120 K N -0.456 119.942 120.400 -0.004 0.000 2.097 120 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 120 K C 0.902 177.441 176.600 -0.103 0.000 1.050 120 K CA 1.335 57.609 56.287 -0.022 0.000 0.938 120 K CB -0.178 32.331 32.500 0.014 0.000 0.718 120 K HN 0.913 nan 8.250 nan 0.000 0.442 121 G N -0.324 108.401 108.800 -0.126 0.000 2.342 121 G HA2 0.267 4.227 3.960 -0.000 0.000 0.297 121 G HA3 0.267 4.227 3.960 -0.000 0.000 0.297 121 G C -1.927 172.906 174.900 -0.113 0.000 1.313 121 G CA -0.641 44.368 45.100 -0.152 0.000 0.830 121 G HN 0.023 nan 8.290 nan 0.000 0.506 122 Q N -0.832 118.913 119.800 -0.092 0.000 2.340 122 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 122 Q C -1.760 174.217 176.000 -0.039 0.000 1.048 122 Q CA -0.763 55.014 55.803 -0.043 0.000 0.832 122 Q CB 2.432 31.186 28.738 0.026 0.000 1.373 122 Q HN 0.555 nan 8.270 nan 0.000 0.409 123 I N 2.873 123.419 120.570 -0.040 0.000 2.466 123 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 123 I C -0.961 175.150 176.117 -0.010 0.000 1.026 123 I CA -0.939 60.339 61.300 -0.037 0.000 1.078 123 I CB 2.084 40.037 38.000 -0.079 0.000 1.249 123 I HN 0.314 nan 8.210 nan 0.000 0.429 124 V N 4.291 124.216 119.914 0.019 0.000 2.789 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 124 V C 0.705 176.790 176.094 -0.015 0.000 1.073 124 V CA 0.062 62.365 62.300 0.006 0.000 0.921 124 V CB 1.663 33.479 31.823 -0.012 0.000 1.009 124 V HN 1.028 nan 8.190 nan 0.000 0.426 125 G N 3.525 112.295 108.800 -0.050 0.000 2.176 125 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 125 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 125 G C 0.381 175.254 174.900 -0.045 0.000 0.979 125 G CA 0.377 45.444 45.100 -0.056 0.000 0.641 125 G HN 0.662 nan 8.290 nan 0.000 0.530 126 L N 1.107 122.305 121.223 -0.043 0.000 2.728 126 L HA 0.465 4.805 4.340 -0.000 0.000 0.235 126 L C 1.732 178.582 176.870 -0.034 0.000 1.197 126 L CA 0.174 54.992 54.840 -0.036 0.000 0.992 126 L CB -0.636 41.403 42.059 -0.033 0.000 1.263 126 L HN 0.924 nan 8.230 nan 0.000 0.484 127 G N 0.615 109.395 108.800 -0.034 0.000 2.692 127 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 127 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 127 G C 0.891 175.793 174.900 0.003 0.000 1.340 127 G CA -0.012 45.085 45.100 -0.005 0.000 0.896 127 G HN 0.289 nan 8.290 nan 0.000 0.570 128 A N -1.161 121.702 122.820 0.072 0.000 2.032 128 A HA -0.045 4.275 4.320 -0.000 0.000 0.221 128 A C 2.143 179.800 177.584 0.121 0.000 1.165 128 A CA 2.695 54.831 52.037 0.166 0.000 0.645 128 A CB -0.495 18.594 19.000 0.148 0.000 0.807 128 A HN 1.331 nan 8.150 nan 0.000 0.453 129 E N 0.104 120.320 120.200 0.027 0.000 2.209 129 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 129 E C 1.919 178.497 176.600 -0.037 0.000 0.993 129 E CA 1.330 57.717 56.400 -0.022 0.000 0.819 129 E CB -0.779 28.906 29.700 -0.025 0.000 0.745 129 E HN 0.464 nan 8.360 nan 0.000 0.477 130 G N -0.756 108.007 108.800 -0.062 0.000 2.442 130 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 130 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 130 G C 1.216 176.046 174.900 -0.117 0.000 1.141 130 G CA 1.121 46.149 45.100 -0.119 0.000 0.763 130 G HN 0.386 nan 8.290 nan 0.000 0.554 131 Y N 0.819 121.086 120.300 -0.055 0.000 2.181 131 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 131 Y C 2.957 178.813 175.900 -0.073 0.000 1.146 131 Y CA 1.600 59.673 58.100 -0.044 0.000 1.164 131 Y CB -0.004 38.452 38.460 -0.007 0.000 0.982 131 Y HN 0.119 nan 8.280 nan 0.000 0.515 132 K N 0.132 120.514 120.400 -0.030 0.000 2.025 132 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 132 K C 1.936 178.530 176.600 -0.011 0.000 1.049 132 K CA 1.435 57.546 56.287 -0.293 0.000 0.933 132 K CB -0.414 31.671 32.500 -0.692 0.000 0.714 132 K HN 0.284 nan 8.250 nan 0.000 0.438 133 L N 0.636 121.856 121.223 -0.006 0.000 2.079 133 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 133 L C 2.618 179.536 176.870 0.079 0.000 1.081 133 L CA 1.277 56.146 54.840 0.048 0.000 0.752 133 L CB -0.723 41.344 42.059 0.014 0.000 0.896 133 L HN 0.222 nan 8.230 nan 0.000 0.433 134 A N -0.334 122.513 122.820 0.045 0.000 1.898 134 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 134 A C 2.367 179.982 177.584 0.052 0.000 1.181 134 A CA 1.467 53.528 52.037 0.040 0.000 0.620 134 A CB -0.706 18.286 19.000 -0.013 0.000 0.819 134 A HN 0.173 nan 8.150 nan 0.000 0.442 135 V N 0.133 120.095 119.914 0.080 0.000 2.295 135 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 135 V C 2.656 178.811 176.094 0.103 0.000 1.049 135 V CA 2.307 64.651 62.300 0.074 0.000 1.024 135 V CB -0.810 31.207 31.823 0.323 0.000 0.648 135 V HN 0.538 nan 8.190 nan 0.000 0.447 136 R N -1.125 119.497 120.500 0.204 0.000 2.091 136 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 136 R C 2.332 178.685 176.300 0.087 0.000 1.136 136 R CA 2.225 58.426 56.100 0.168 0.000 0.959 136 R CB -0.657 29.760 30.300 0.195 0.000 0.856 136 R HN 0.653 nan 8.270 nan 0.000 0.437 137 Y N 1.363 121.666 120.300 0.006 0.000 2.128 137 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 137 Y C 1.938 177.809 175.900 -0.048 0.000 1.154 137 Y CA 1.405 59.493 58.100 -0.019 0.000 1.149 137 Y CB -0.296 38.144 38.460 -0.034 0.000 0.976 137 Y HN -0.077 nan 8.280 nan 0.000 0.505 138 L N 0.273 121.374 121.223 -0.203 0.000 2.042 138 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 138 L C 2.460 179.208 176.870 -0.203 0.000 1.076 138 L CA 1.609 56.236 54.840 -0.356 0.000 0.749 138 L CB -1.367 40.254 42.059 -0.729 0.000 0.893 138 L HN 0.396 nan 8.230 nan 0.000 0.432 139 L N -0.870 120.324 121.223 -0.049 0.000 2.017 139 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 139 L C 2.540 179.394 176.870 -0.026 0.000 1.073 139 L CA 1.652 56.552 54.840 0.099 0.000 0.745 139 L CB -0.855 41.266 42.059 0.103 0.000 0.894 139 L HN 0.456 nan 8.230 nan 0.000 0.432 140 S N -1.429 114.203 115.700 -0.113 0.000 2.493 140 S HA -0.108 4.362 4.470 -0.000 0.000 0.243 140 S C 1.081 175.576 174.600 -0.174 0.000 0.991 140 S CA 0.562 58.686 58.200 -0.127 0.000 0.957 140 S CB -0.161 62.966 63.200 -0.122 0.000 0.756 140 S HN 0.362 nan 8.310 nan 0.000 0.521 141 Q N 0.000 119.653 119.800 -0.244 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.681 55.803 -0.203 0.000 1.022 141 Q CB 0.000 28.537 28.738 -0.335 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481