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 2gdr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 K N 1.196 121.615 120.400 0.032 0.000 2.259 2 K HA 0.829 5.176 4.320 0.045 0.000 0.249 2 K C -1.688 174.869 176.600 -0.072 0.000 0.942 2 K CA -0.890 55.361 56.287 -0.060 0.000 0.816 2 K CB 2.712 35.092 32.500 -0.200 0.000 1.155 2 K HN 0.506 nan 8.250 nan 0.000 0.428 3 L N 2.999 124.159 121.223 -0.105 0.000 2.343 3 L HA 0.365 4.732 4.340 0.045 0.000 0.278 3 L C -1.669 175.188 176.870 -0.023 0.000 0.996 3 L CA -0.408 54.413 54.840 -0.032 0.000 0.831 3 L CB 0.667 42.673 42.059 -0.089 0.000 1.232 3 L HN 0.468 nan 8.230 nan 0.000 0.413 4 Y N 6.148 126.550 120.300 0.169 0.000 2.486 4 Y HA 0.394 4.971 4.550 0.045 0.000 0.348 4 Y C -0.077 175.918 175.900 0.159 0.000 1.000 4 Y CA 0.155 58.352 58.100 0.161 0.000 1.253 4 Y CB 0.068 38.657 38.460 0.215 0.000 1.140 4 Y HN 0.637 nan 8.280 nan 0.000 0.526 5 Y N -0.486 119.845 120.300 0.052 0.000 2.790 5 Y HA 0.861 5.438 4.550 0.046 0.000 0.323 5 Y C -0.814 175.087 175.900 0.002 0.000 1.230 5 Y CA -1.373 56.747 58.100 0.033 0.000 1.121 5 Y CB 1.776 40.245 38.460 0.015 0.000 1.328 5 Y HN 0.313 nan 8.280 nan 0.000 0.514 6 S N 1.131 116.688 115.700 -0.238 0.000 2.546 6 S HA 0.520 5.017 4.470 0.045 0.000 0.272 6 S C -3.164 171.469 174.600 0.054 0.000 1.140 6 S CA -1.541 56.474 58.200 -0.308 0.000 0.920 6 S CB 1.519 64.629 63.200 -0.151 0.000 1.083 6 S HN 0.484 nan 8.310 nan 0.000 0.476 7 P HA 0.224 nan 4.420 nan 0.000 0.263 7 P C 0.941 178.330 177.300 0.148 0.000 1.195 7 P CA 1.329 64.562 63.100 0.220 0.000 0.762 7 P CB 0.324 32.108 31.700 0.140 0.000 0.799 8 G N 2.286 111.205 108.800 0.199 0.000 2.328 8 G HA2 -0.316 3.671 3.960 0.045 0.000 0.256 8 G HA3 -0.316 3.671 3.960 0.045 0.000 0.256 8 G C 0.704 175.766 174.900 0.269 0.000 1.014 8 G CA 0.287 45.502 45.100 0.193 0.000 0.620 8 G HN 0.840 nan 8.290 nan 0.000 0.530 9 A N -0.182 122.755 122.820 0.195 0.000 2.339 9 A HA 0.384 4.731 4.320 0.045 0.000 0.272 9 A C 2.321 180.134 177.584 0.382 0.000 1.182 9 A CA 1.365 53.523 52.037 0.201 0.000 0.819 9 A CB -0.561 18.496 19.000 0.094 0.000 1.115 9 A HN 1.848 nan 8.150 nan 0.000 0.512 10 C N -1.076 118.473 119.300 0.414 0.000 2.466 10 C HA 0.066 4.553 4.460 0.045 0.000 0.283 10 C C 2.311 177.404 174.990 0.172 0.000 1.472 10 C CA 0.619 59.833 59.018 0.327 0.000 1.765 10 C CB -2.211 25.683 27.740 0.257 0.000 1.724 10 C HN 0.861 nan 8.230 nan 0.000 0.560 11 S N 0.966 116.787 115.700 0.201 0.000 2.515 11 S HA -0.065 4.432 4.470 0.045 0.000 0.231 11 S C 1.499 176.205 174.600 0.177 0.000 0.987 11 S CA 0.884 59.194 58.200 0.184 0.000 0.936 11 S CB -0.620 62.733 63.200 0.255 0.000 0.766 11 S HN 0.598 nan 8.310 nan 0.000 0.528 12 L N 2.130 123.469 121.223 0.193 0.000 2.275 12 L HA 0.086 4.453 4.340 0.045 0.000 0.215 12 L C 2.436 179.358 176.870 0.086 0.000 1.119 12 L CA 1.458 56.398 54.840 0.168 0.000 0.790 12 L CB -1.114 41.040 42.059 0.158 0.000 0.919 12 L HN 0.427 nan 8.230 nan 0.000 0.443 13 S N -0.154 115.575 115.700 0.047 0.000 2.338 13 S HA -0.027 4.470 4.470 0.045 0.000 0.218 13 S C -0.211 174.372 174.600 -0.029 0.000 1.032 13 S CA 1.468 59.665 58.200 -0.004 0.000 0.999 13 S CB -1.084 62.052 63.200 -0.107 0.000 0.905 13 S HN 0.339 nan 8.310 nan 0.000 0.439 14 P HA -0.075 nan 4.420 nan 0.000 0.218 14 P C 1.232 178.478 177.300 -0.091 0.000 1.149 14 P CA 1.255 64.319 63.100 -0.060 0.000 0.817 14 P CB -0.243 31.430 31.700 -0.045 0.000 0.785 15 H N -0.500 118.451 119.070 -0.199 0.000 2.352 15 H HA -0.086 4.497 4.556 0.045 0.000 0.299 15 H C 1.812 176.999 175.328 -0.235 0.000 1.097 15 H CA 1.085 56.950 56.048 -0.306 0.000 1.311 15 H CB -0.258 29.394 29.762 -0.184 0.000 1.377 15 H HN 0.036 nan 8.280 nan 0.000 0.504 16 I N 0.532 121.049 120.570 -0.088 0.000 2.353 16 I HA -0.173 4.024 4.170 0.045 0.000 0.248 16 I C 2.865 178.926 176.117 -0.093 0.000 1.119 16 I CA 0.743 61.964 61.300 -0.131 0.000 1.417 16 I CB -0.273 37.664 38.000 -0.105 0.000 1.078 16 I HN 0.355 nan 8.210 nan 0.000 0.421 17 A N 0.932 123.703 122.820 -0.080 0.000 1.933 17 A HA -0.157 4.190 4.320 0.045 0.000 0.218 17 A C 2.298 179.834 177.584 -0.079 0.000 1.175 17 A CA 1.341 53.335 52.037 -0.072 0.000 0.628 17 A CB -0.766 18.201 19.000 -0.056 0.000 0.814 17 A HN 0.348 nan 8.150 nan 0.000 0.444 18 L N -1.003 120.135 121.223 -0.141 0.000 1.994 18 L HA -0.220 4.147 4.340 0.045 0.000 0.208 18 L C 2.916 179.782 176.870 -0.007 0.000 1.071 18 L CA 1.756 56.490 54.840 -0.177 0.000 0.745 18 L CB -0.415 41.251 42.059 -0.656 0.000 0.892 18 L HN 0.354 nan 8.230 nan 0.000 0.431 19 R N -0.638 119.888 120.500 0.043 0.000 2.096 19 R HA -0.136 4.231 4.340 0.045 0.000 0.235 19 R C 2.189 178.508 176.300 0.032 0.000 1.127 19 R CA 0.911 57.088 56.100 0.128 0.000 0.968 19 R CB -0.230 30.140 30.300 0.117 0.000 0.861 19 R HN 0.326 nan 8.270 nan 0.000 0.440 20 E N 0.662 120.849 120.200 -0.022 0.000 2.106 20 E HA -0.116 4.262 4.350 0.045 0.000 0.192 20 E C 1.782 178.360 176.600 -0.036 0.000 0.984 20 E CA 1.269 57.640 56.400 -0.048 0.000 0.806 20 E CB -0.053 29.600 29.700 -0.078 0.000 0.750 20 E HN 0.329 nan 8.360 nan 0.000 0.458 21 A N -0.091 122.715 122.820 -0.024 0.000 2.206 21 A HA 0.215 4.562 4.320 0.045 0.000 0.211 21 A C 1.641 179.227 177.584 0.003 0.000 1.158 21 A CA 1.072 53.097 52.037 -0.020 0.000 0.761 21 A CB -0.246 18.740 19.000 -0.024 0.000 0.801 21 A HN 0.269 nan 8.150 nan 0.000 0.473 22 G N -1.045 107.771 108.800 0.027 0.000 2.176 22 G HA2 -0.210 3.777 3.960 0.045 0.000 0.252 22 G HA3 -0.210 3.777 3.960 0.045 0.000 0.252 22 G C -0.057 174.885 174.900 0.070 0.000 1.024 22 G CA 0.359 45.484 45.100 0.042 0.000 0.755 22 G HN 0.461 nan 8.290 nan 0.000 0.507 23 L N 0.662 121.953 121.223 0.113 0.000 2.275 23 L HA 0.379 4.746 4.340 0.045 0.000 0.288 23 L C 0.319 177.372 176.870 0.306 0.000 1.046 23 L CA -1.045 53.888 54.840 0.155 0.000 0.805 23 L CB 0.902 43.036 42.059 0.126 0.000 1.193 23 L HN 0.067 nan 8.230 nan 0.000 0.426 24 N N 3.548 122.363 118.700 0.192 0.000 2.529 24 N HA 0.542 5.309 4.740 0.045 0.000 0.278 24 N C -0.725 174.898 175.510 0.189 0.000 1.146 24 N CA 0.110 53.214 53.050 0.089 0.000 0.980 24 N CB 1.575 40.043 38.487 -0.031 0.000 1.124 24 N HN 0.369 nan 8.380 nan 0.000 0.458 25 F N -1.721 118.213 119.950 -0.027 0.000 2.779 25 F HA 0.473 5.028 4.527 0.046 0.000 0.316 25 F C -0.526 175.229 175.800 -0.075 0.000 1.164 25 F CA -1.268 56.705 58.000 -0.045 0.000 0.924 25 F CB 1.226 40.194 39.000 -0.053 0.000 1.348 25 F HN 0.253 nan 8.300 nan 0.000 0.467 26 E N 1.635 121.857 120.200 0.036 0.000 2.171 26 E HA 0.557 4.934 4.350 0.045 0.000 0.271 26 E C -1.789 174.818 176.600 0.013 0.000 0.916 26 E CA -0.729 55.636 56.400 -0.060 0.000 0.774 26 E CB 1.708 31.374 29.700 -0.056 0.000 1.128 26 E HN 0.788 nan 8.360 nan 0.000 0.403 27 L N 4.046 125.248 121.223 -0.035 0.000 2.292 27 L HA 0.362 4.729 4.340 0.045 0.000 0.284 27 L C -0.759 176.147 176.870 0.060 0.000 1.065 27 L CA -0.798 54.035 54.840 -0.012 0.000 0.806 27 L CB 1.514 43.472 42.059 -0.169 0.000 1.175 27 L HN 0.407 nan 8.230 nan 0.000 0.431 28 V N 3.600 123.554 119.914 0.066 0.000 2.357 28 V HA 0.214 4.361 4.120 0.045 0.000 0.281 28 V C 0.012 176.120 176.094 0.024 0.000 1.015 28 V CA -0.630 61.646 62.300 -0.040 0.000 0.827 28 V CB 1.213 32.789 31.823 -0.411 0.000 1.018 28 V HN 0.771 nan 8.190 nan 0.000 0.432 29 Q N 3.091 122.854 119.800 -0.063 0.000 2.392 29 Q HA 0.498 4.866 4.340 0.045 0.000 0.262 29 Q C -1.062 174.793 176.000 -0.242 0.000 1.003 29 Q CA -0.038 55.496 55.803 -0.449 0.000 0.888 29 Q CB 1.500 29.964 28.738 -0.458 0.000 1.260 29 Q HN 0.576 nan 8.270 nan 0.000 0.435 30 V N 3.329 123.047 119.914 -0.327 0.000 2.531 30 V HA 0.118 4.266 4.120 0.045 0.000 0.301 30 V C -0.865 175.072 176.094 -0.261 0.000 1.034 30 V CA -0.852 61.266 62.300 -0.303 0.000 0.865 30 V CB 1.727 33.177 31.823 -0.620 0.000 0.995 30 V HN 0.846 nan 8.190 nan 0.000 0.424 31 D N 3.857 124.155 120.400 -0.171 0.000 2.367 31 D HA 0.175 4.842 4.640 0.045 0.000 0.255 31 D C 1.150 177.384 176.300 -0.110 0.000 1.300 31 D CA 0.116 54.043 54.000 -0.121 0.000 0.959 31 D CB 0.600 41.357 40.800 -0.071 0.000 1.064 31 D HN 0.498 nan 8.370 nan 0.000 0.509 32 L N 2.420 123.573 121.223 -0.117 0.000 2.551 32 L HA -0.138 4.230 4.340 0.045 0.000 0.230 32 L C 2.024 178.873 176.870 -0.035 0.000 1.163 32 L CA 0.781 55.576 54.840 -0.075 0.000 0.826 32 L CB -0.344 41.677 42.059 -0.063 0.000 0.943 32 L HN 0.421 nan 8.230 nan 0.000 0.452 33 A N -0.063 122.733 122.820 -0.039 0.000 1.862 33 A HA -0.093 4.254 4.320 0.045 0.000 0.211 33 A C 2.457 180.034 177.584 -0.011 0.000 1.220 33 A CA 1.102 53.126 52.037 -0.022 0.000 0.616 33 A CB -0.494 18.491 19.000 -0.025 0.000 0.878 33 A HN 0.396 nan 8.150 nan 0.000 0.453 34 S N -1.667 114.024 115.700 -0.015 0.000 2.446 34 S HA 0.037 4.534 4.470 0.045 0.000 0.225 34 S C 0.507 175.114 174.600 0.011 0.000 1.016 34 S CA 0.901 59.099 58.200 -0.003 0.000 0.943 34 S CB -0.019 63.177 63.200 -0.006 0.000 0.786 34 S HN 0.349 nan 8.310 nan 0.000 0.508 35 K N 0.785 121.190 120.400 0.008 0.000 3.181 35 K HA -0.082 4.265 4.320 0.045 0.000 0.269 35 K C -1.119 175.532 176.600 0.085 0.000 1.097 35 K CA 0.806 57.126 56.287 0.055 0.000 0.783 35 K CB -2.128 30.422 32.500 0.084 0.000 1.267 35 K HN 0.636 nan 8.250 nan 0.000 0.484 36 K N 0.429 120.851 120.400 0.035 0.000 2.443 36 K HA 0.305 4.653 4.320 0.045 0.000 0.252 36 K C 0.714 177.336 176.600 0.036 0.000 0.933 36 K CA -0.506 55.814 56.287 0.054 0.000 0.792 36 K CB 1.852 34.369 32.500 0.029 0.000 1.185 36 K HN 0.259 nan 8.250 nan 0.000 0.425 37 T N -1.355 113.259 114.554 0.100 0.000 2.652 37 T HA 0.097 4.475 4.350 0.045 0.000 0.319 37 T C 1.254 175.985 174.700 0.053 0.000 1.029 37 T CA -0.096 62.073 62.100 0.115 0.000 0.990 37 T CB 0.573 69.599 68.868 0.263 0.000 1.098 37 T HN 0.586 nan 8.240 nan 0.000 0.520 38 A N 0.182 123.027 122.820 0.043 0.000 2.255 38 A HA 0.208 4.555 4.320 0.045 0.000 0.206 38 A C 2.099 179.701 177.584 0.029 0.000 1.193 38 A CA 0.685 52.732 52.037 0.016 0.000 0.794 38 A CB -1.054 17.950 19.000 0.007 0.000 0.794 38 A HN 1.015 nan 8.150 nan 0.000 0.481 39 S N -3.314 112.416 115.700 0.050 0.000 2.559 39 S HA 0.441 4.938 4.470 0.045 0.000 0.226 39 S C 1.338 175.963 174.600 0.041 0.000 1.000 39 S CA 0.928 59.155 58.200 0.045 0.000 0.948 39 S CB 0.104 63.340 63.200 0.060 0.000 0.870 39 S HN 1.698 nan 8.310 nan 0.000 0.497 40 G N 1.440 110.264 108.800 0.040 0.000 2.268 40 G HA2 -0.350 3.637 3.960 0.045 0.000 0.240 40 G HA3 -0.350 3.637 3.960 0.045 0.000 0.240 40 G C 0.025 174.950 174.900 0.042 0.000 1.010 40 G CA 0.214 45.333 45.100 0.033 0.000 0.618 40 G HN 0.805 nan 8.290 nan 0.000 0.516 41 Q N 1.140 120.975 119.800 0.059 0.000 2.354 41 Q HA 0.221 4.588 4.340 0.045 0.000 0.310 41 Q C -0.301 175.739 176.000 0.068 0.000 1.104 41 Q CA 0.605 56.446 55.803 0.062 0.000 0.968 41 Q CB 0.246 29.035 28.738 0.086 0.000 1.251 41 Q HN 0.291 nan 8.270 nan 0.000 0.411 42 D N 2.587 123.012 120.400 0.042 0.000 2.374 42 D HA -0.028 4.640 4.640 0.045 0.000 0.240 42 D C 0.208 176.531 176.300 0.039 0.000 1.229 42 D CA 0.025 54.048 54.000 0.038 0.000 0.895 42 D CB 0.117 40.920 40.800 0.005 0.000 1.046 42 D HN 0.603 nan 8.370 nan 0.000 0.498 43 Y N 4.055 124.317 120.300 -0.064 0.000 2.241 43 Y HA -0.183 4.394 4.550 0.045 0.000 0.286 43 Y C 1.530 177.348 175.900 -0.137 0.000 1.166 43 Y CA 1.531 59.562 58.100 -0.115 0.000 1.203 43 Y CB -0.079 38.326 38.460 -0.092 0.000 0.977 43 Y HN 0.546 nan 8.280 nan 0.000 0.529 44 L N -0.268 120.882 121.223 -0.123 0.000 2.450 44 L HA -0.171 4.196 4.340 0.045 0.000 0.224 44 L C 1.994 178.726 176.870 -0.231 0.000 1.149 44 L CA 1.156 55.876 54.840 -0.200 0.000 0.816 44 L CB -0.452 41.551 42.059 -0.093 0.000 0.932 44 L HN 0.295 nan 8.230 nan 0.000 0.449 45 E N -0.474 119.603 120.200 -0.205 0.000 2.170 45 E HA -0.098 4.280 4.350 0.045 0.000 0.191 45 E C 2.177 178.627 176.600 -0.251 0.000 0.981 45 E CA 0.688 56.984 56.400 -0.173 0.000 0.830 45 E CB 0.263 29.899 29.700 -0.107 0.000 0.775 45 E HN 0.306 nan 8.360 nan 0.000 0.470 46 V N 1.030 120.700 119.914 -0.406 0.000 2.300 46 V HA -0.057 4.090 4.120 0.045 0.000 0.241 46 V C 0.821 176.561 176.094 -0.591 0.000 1.034 46 V CA 0.869 62.853 62.300 -0.525 0.000 1.021 46 V CB -0.155 31.200 31.823 -0.780 0.000 0.662 46 V HN 0.148 nan 8.190 nan 0.000 0.458 47 N N -0.018 118.158 118.700 -0.872 0.000 2.531 47 N HA 0.317 5.084 4.740 0.045 0.000 0.268 47 N C -2.280 172.932 175.510 -0.497 0.000 1.023 47 N CA -2.117 50.545 53.050 -0.646 0.000 0.896 47 N CB 2.125 40.209 38.487 -0.673 0.000 1.233 47 N HN -0.086 nan 8.380 nan 0.000 0.512 48 P HA -0.093 nan 4.420 nan 0.000 0.218 48 P C 0.755 177.905 177.300 -0.252 0.000 1.146 48 P CA 1.110 64.067 63.100 -0.237 0.000 0.813 48 P CB 0.293 31.889 31.700 -0.173 0.000 0.778 49 A N -0.704 121.892 122.820 -0.373 0.000 2.067 49 A HA 0.191 4.538 4.320 0.045 0.000 0.219 49 A C 1.901 179.198 177.584 -0.479 0.000 1.158 49 A CA 1.388 53.108 52.037 -0.528 0.000 0.661 49 A CB -1.545 16.834 19.000 -1.035 0.000 0.801 49 A HN 0.271 nan 8.150 nan 0.000 0.452 50 G N -2.427 106.179 108.800 -0.324 0.000 2.148 50 G HA2 -0.292 3.695 3.960 0.045 0.000 0.254 50 G HA3 -0.292 3.695 3.960 0.045 0.000 0.254 50 G C 0.009 175.026 174.900 0.194 0.000 0.981 50 G CA 0.797 45.900 45.100 0.005 0.000 0.670 50 G HN 1.438 nan 8.290 nan 0.000 0.528 51 Y N -1.208 119.256 120.300 0.274 0.000 2.598 51 Y HA 0.815 5.392 4.550 0.044 0.000 0.340 51 Y C 0.201 176.265 175.900 0.273 0.000 1.038 51 Y CA -2.366 55.862 58.100 0.215 0.000 1.100 51 Y CB 0.878 39.419 38.460 0.134 0.000 1.281 51 Y HN 0.755 nan 8.280 nan 0.000 0.488 52 V N -0.535 119.641 119.914 0.436 0.000 2.834 52 V HA 0.807 4.955 4.120 0.045 0.000 0.313 52 V C -2.518 173.749 176.094 0.289 0.000 1.060 52 V CA -2.218 60.282 62.300 0.333 0.000 0.989 52 V CB 1.223 33.145 31.823 0.164 0.000 1.041 52 V HN 0.870 nan 8.190 nan 0.000 0.459 53 P HA 0.455 nan 4.420 nan 0.000 0.284 53 P C -1.158 176.324 177.300 0.304 0.000 1.292 53 P CA -0.497 62.758 63.100 0.259 0.000 0.800 53 P CB 1.688 33.490 31.700 0.170 0.000 1.188 54 C N 1.106 120.600 119.300 0.323 0.000 2.716 54 C HA 0.563 5.050 4.460 0.045 0.000 0.366 54 C C -1.151 174.029 174.990 0.315 0.000 1.073 54 C CA -0.572 58.619 59.018 0.288 0.000 1.260 54 C CB -0.272 27.622 27.740 0.258 0.000 1.755 54 C HN 0.571 nan 8.230 nan 0.000 0.475 55 L N 5.305 126.622 121.223 0.156 0.000 2.282 55 L HA 0.613 4.981 4.340 0.045 0.000 0.288 55 L C -0.152 176.761 176.870 0.071 0.000 1.033 55 L CA 0.498 55.392 54.840 0.090 0.000 0.807 55 L CB 1.356 43.402 42.059 -0.023 0.000 1.209 55 L HN 0.829 nan 8.230 nan 0.000 0.423 56 Q N 4.861 124.731 119.800 0.117 0.000 2.348 56 Q HA 0.459 4.826 4.340 0.045 0.000 0.265 56 Q C -1.042 174.975 176.000 0.030 0.000 0.998 56 Q CA -0.670 55.192 55.803 0.099 0.000 0.831 56 Q CB 1.120 30.000 28.738 0.236 0.000 1.251 56 Q HN 0.751 nan 8.270 nan 0.000 0.456 57 L N 2.441 123.646 121.223 -0.029 0.000 2.461 57 L HA 0.004 4.371 4.340 0.045 0.000 0.259 57 L C 1.125 178.015 176.870 0.034 0.000 1.248 57 L CA -0.103 54.729 54.840 -0.012 0.000 0.823 57 L CB 0.286 42.321 42.059 -0.040 0.000 1.111 57 L HN 0.759 nan 8.230 nan 0.000 0.516 58 D N 0.206 120.637 120.400 0.052 0.000 2.219 58 D HA -0.150 4.518 4.640 0.045 0.000 0.205 58 D C 1.286 177.609 176.300 0.039 0.000 0.970 58 D CA 1.268 55.298 54.000 0.049 0.000 0.851 58 D CB 0.004 40.836 40.800 0.054 0.000 0.943 58 D HN 0.574 nan 8.370 nan 0.000 0.488 59 D N 0.270 120.693 120.400 0.038 0.000 2.158 59 D HA -0.100 4.567 4.640 0.045 0.000 0.197 59 D C 1.845 178.160 176.300 0.024 0.000 0.995 59 D CA 1.889 55.907 54.000 0.030 0.000 0.846 59 D CB -0.301 40.516 40.800 0.027 0.000 0.941 59 D HN 0.402 nan 8.370 nan 0.000 0.456 60 G N -0.717 108.098 108.800 0.025 0.000 2.192 60 G HA2 -0.248 3.739 3.960 0.045 0.000 0.193 60 G HA3 -0.248 3.739 3.960 0.045 0.000 0.193 60 G C 0.245 175.155 174.900 0.017 0.000 0.999 60 G CA -0.276 44.841 45.100 0.029 0.000 0.659 60 G HN 0.299 nan 8.290 nan 0.000 0.503 61 R N 1.015 121.517 120.500 0.002 0.000 2.679 61 R HA 0.584 4.952 4.340 0.045 0.000 0.269 61 R C 0.660 176.943 176.300 -0.028 0.000 1.076 61 R CA 0.778 56.868 56.100 -0.018 0.000 1.160 61 R CB 0.599 30.882 30.300 -0.028 0.000 1.054 61 R HN 0.377 nan 8.270 nan 0.000 0.507 62 T N -1.039 113.491 114.554 -0.041 0.000 2.916 62 T HA 0.673 5.051 4.350 0.045 0.000 0.292 62 T C -1.077 173.585 174.700 -0.062 0.000 1.055 62 T CA -0.924 61.152 62.100 -0.039 0.000 1.009 62 T CB 1.476 70.318 68.868 -0.043 0.000 1.118 62 T HN 0.173 nan 8.240 nan 0.000 0.497 63 L N 1.881 123.074 121.223 -0.051 0.000 2.493 63 L HA 0.724 5.091 4.340 0.045 0.000 0.265 63 L C 0.025 176.904 176.870 0.014 0.000 0.954 63 L CA -0.038 54.776 54.840 -0.044 0.000 0.844 63 L CB 2.312 44.302 42.059 -0.114 0.000 1.302 63 L HN 1.241 nan 8.230 nan 0.000 0.405 64 T N -0.103 114.476 114.554 0.042 0.000 2.905 64 T HA 0.849 5.227 4.350 0.045 0.000 0.283 64 T C -1.163 173.605 174.700 0.113 0.000 1.031 64 T CA -0.732 61.432 62.100 0.108 0.000 1.002 64 T CB 1.819 70.774 68.868 0.146 0.000 1.200 64 T HN 0.520 nan 8.240 nan 0.000 0.560 65 E N -0.738 119.553 120.200 0.152 0.000 7.468 65 E HA -0.119 4.258 4.350 0.045 0.000 0.282 65 E C 0.910 177.538 176.600 0.047 0.000 0.816 65 E CA 0.626 57.086 56.400 0.100 0.000 1.479 65 E CB -1.413 28.347 29.700 0.100 0.000 0.915 65 E HN 1.106 nan 8.360 nan 0.000 0.264 66 G N 3.923 112.718 108.800 -0.008 0.000 2.553 66 G HA2 -0.228 3.759 3.960 0.045 0.000 0.218 66 G HA3 -0.228 3.759 3.960 0.045 0.000 0.218 66 G C -0.752 174.085 174.900 -0.105 0.000 1.195 66 G CA 1.348 46.366 45.100 -0.137 0.000 0.779 66 G HN 0.409 nan 8.290 nan 0.000 0.577 67 P HA -0.096 nan 4.420 nan 0.000 0.217 67 P C 2.044 179.383 177.300 0.065 0.000 1.148 67 P CA 2.098 65.237 63.100 0.064 0.000 0.834 67 P CB -0.099 31.692 31.700 0.150 0.000 0.783 68 A N -1.140 121.717 122.820 0.062 0.000 1.878 68 A HA -0.087 4.260 4.320 0.045 0.000 0.213 68 A C 2.159 179.794 177.584 0.085 0.000 1.192 68 A CA 0.983 53.065 52.037 0.075 0.000 0.619 68 A CB -1.385 17.656 19.000 0.068 0.000 0.837 68 A HN 0.055 nan 8.150 nan 0.000 0.446 69 I N 0.684 121.288 120.570 0.057 0.000 2.127 69 I HA -0.267 3.930 4.170 0.045 0.000 0.241 69 I C 2.526 178.696 176.117 0.088 0.000 1.075 69 I CA 1.872 63.208 61.300 0.061 0.000 1.334 69 I CB -0.435 37.579 38.000 0.024 0.000 1.040 69 I HN 0.341 nan 8.210 nan 0.000 0.405 70 V N -1.614 118.320 119.914 0.033 0.000 2.626 70 V HA -0.236 3.911 4.120 0.045 0.000 0.252 70 V C 2.095 178.216 176.094 0.045 0.000 1.067 70 V CA 1.407 63.721 62.300 0.023 0.000 1.081 70 V CB -0.917 30.897 31.823 -0.015 0.000 0.686 70 V HN 0.469 nan 8.190 nan 0.000 0.468 71 Q N -0.839 119.000 119.800 0.065 0.000 2.123 71 Q HA -0.106 4.261 4.340 0.045 0.000 0.199 71 Q C 2.119 178.153 176.000 0.057 0.000 0.966 71 Q CA 1.839 57.673 55.803 0.051 0.000 0.845 71 Q CB -0.301 28.469 28.738 0.054 0.000 0.907 71 Q HN 0.842 nan 8.270 nan 0.000 0.439 72 Y N 0.903 121.200 120.300 -0.004 0.000 2.145 72 Y HA -0.253 4.324 4.550 0.045 0.000 0.286 72 Y C 2.063 177.957 175.900 -0.010 0.000 1.145 72 Y CA 1.326 59.425 58.100 -0.002 0.000 1.148 72 Y CB -0.279 38.184 38.460 0.005 0.000 0.981 72 Y HN -0.181 nan 8.280 nan 0.000 0.507 73 V N 0.824 120.817 119.914 0.132 0.000 2.287 73 V HA -0.371 3.776 4.120 0.045 0.000 0.248 73 V C 2.730 178.778 176.094 -0.076 0.000 1.053 73 V CA 1.988 64.305 62.300 0.029 0.000 1.027 73 V CB -1.704 30.153 31.823 0.057 0.000 0.646 73 V HN 0.602 nan 8.190 nan 0.000 0.447 74 A N -0.068 122.720 122.820 -0.054 0.000 1.908 74 A HA -0.272 4.076 4.320 0.045 0.000 0.218 74 A C 1.912 179.437 177.584 -0.098 0.000 1.181 74 A CA 2.158 54.155 52.037 -0.066 0.000 0.627 74 A CB -0.697 18.276 19.000 -0.045 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.445 75 D N -0.554 119.768 120.400 -0.130 0.000 2.350 75 D HA -0.065 4.602 4.640 0.045 0.000 0.216 75 D C 1.923 178.112 176.300 -0.185 0.000 0.968 75 D CA 0.610 54.522 54.000 -0.146 0.000 0.894 75 D CB -0.094 40.617 40.800 -0.148 0.000 0.909 75 D HN 0.383 nan 8.370 nan 0.000 0.520 76 Q N -0.335 119.327 119.800 -0.230 0.000 2.187 76 Q HA 0.041 4.408 4.340 0.045 0.000 0.199 76 Q C 0.601 176.532 176.000 -0.114 0.000 0.957 76 Q CA 0.561 56.238 55.803 -0.210 0.000 0.857 76 Q CB 0.501 29.099 28.738 -0.233 0.000 0.929 76 Q HN 0.137 nan 8.270 nan 0.000 0.453 77 V N 3.080 122.939 119.914 -0.092 0.000 2.405 77 V HA 0.110 4.257 4.120 0.045 0.000 0.253 77 V C -1.734 174.324 176.094 -0.060 0.000 0.963 77 V CA -0.792 61.471 62.300 -0.062 0.000 1.003 77 V CB 1.208 33.004 31.823 -0.046 0.000 1.251 77 V HN 0.072 nan 8.190 nan 0.000 0.520 78 P HA -0.172 nan 4.420 nan 0.000 0.218 78 P C 1.721 178.993 177.300 -0.046 0.000 1.146 78 P CA 1.686 64.754 63.100 -0.055 0.000 0.813 78 P CB 0.311 31.980 31.700 -0.051 0.000 0.778 79 G N 0.618 109.393 108.800 -0.042 0.000 2.479 79 G HA2 -0.205 3.783 3.960 0.045 0.000 0.220 79 G HA3 -0.205 3.783 3.960 0.045 0.000 0.220 79 G C 1.545 176.420 174.900 -0.042 0.000 1.115 79 G CA 0.500 45.578 45.100 -0.036 0.000 0.757 79 G HN 0.247 nan 8.290 nan 0.000 0.560 80 K N 0.253 120.624 120.400 -0.048 0.000 2.426 80 K HA 0.071 4.418 4.320 0.045 0.000 0.193 80 K C 0.779 177.338 176.600 -0.068 0.000 1.028 80 K CA -0.007 56.246 56.287 -0.057 0.000 1.047 80 K CB 0.093 32.559 32.500 -0.057 0.000 0.821 80 K HN 0.512 nan 8.250 nan 0.000 0.513 81 Q N 0.734 120.497 119.800 -0.062 0.000 2.447 81 Q HA -0.178 4.189 4.340 0.045 0.000 0.348 81 Q C 0.238 176.189 176.000 -0.082 0.000 1.421 81 Q CA 0.158 55.922 55.803 -0.066 0.000 0.978 81 Q CB -2.000 26.700 28.738 -0.063 0.000 1.191 81 Q HN 0.279 nan 8.270 nan 0.000 0.371 82 L N -0.947 120.231 121.223 -0.076 0.000 2.592 82 L HA 0.394 4.761 4.340 0.045 0.000 0.227 82 L C 0.702 177.535 176.870 -0.060 0.000 1.127 82 L CA 0.466 55.259 54.840 -0.079 0.000 0.884 82 L CB 0.396 42.413 42.059 -0.069 0.000 1.065 82 L HN 0.478 nan 8.230 nan 0.000 0.457 83 A N -0.747 122.039 122.820 -0.056 0.000 2.577 83 A HA 0.635 4.982 4.320 0.045 0.000 0.297 83 A C -2.784 174.773 177.584 -0.046 0.000 1.060 83 A CA -0.935 51.076 52.037 -0.043 0.000 0.697 83 A CB 0.761 19.738 19.000 -0.038 0.000 1.281 83 A HN -0.196 nan 8.150 nan 0.000 0.402 84 P HA 0.414 nan 4.420 nan 0.000 0.269 84 P C 0.260 177.530 177.300 -0.051 0.000 1.215 84 P CA 0.236 63.317 63.100 -0.032 0.000 0.780 84 P CB 0.667 32.360 31.700 -0.012 0.000 0.898 85 A N 2.706 125.504 122.820 -0.038 0.000 2.561 85 A HA -0.014 4.334 4.320 0.045 0.000 0.234 85 A C 0.620 178.158 177.584 -0.076 0.000 1.055 85 A CA 0.141 52.151 52.037 -0.045 0.000 0.756 85 A CB -0.528 18.459 19.000 -0.022 0.000 0.986 85 A HN 0.528 nan 8.150 nan 0.000 0.505 86 N N 0.316 118.967 118.700 -0.082 0.000 2.441 86 N HA 0.289 5.056 4.740 0.045 0.000 0.251 86 N C 1.345 176.800 175.510 -0.093 0.000 1.242 86 N CA 1.641 54.621 53.050 -0.118 0.000 0.898 86 N CB 0.920 39.362 38.487 -0.075 0.000 1.100 86 N HN 1.272 nan 8.380 nan 0.000 0.443 87 G N 0.194 108.905 108.800 -0.148 0.000 2.199 87 G HA2 -0.288 3.699 3.960 0.045 0.000 0.254 87 G HA3 -0.288 3.699 3.960 0.045 0.000 0.254 87 G C 0.153 175.092 174.900 0.065 0.000 0.982 87 G CA 0.612 45.717 45.100 0.007 0.000 0.632 87 G HN 0.862 nan 8.290 nan 0.000 0.529 88 S N -0.443 115.242 115.700 -0.026 0.000 2.554 88 S HA 0.659 5.156 4.470 0.045 0.000 0.278 88 S C 0.962 175.649 174.600 0.144 0.000 1.242 88 S CA 0.257 58.510 58.200 0.088 0.000 1.051 88 S CB 1.813 65.045 63.200 0.054 0.000 0.986 88 S HN 0.928 nan 8.310 nan 0.000 0.502 89 F N 2.426 122.491 119.950 0.193 0.000 2.091 89 F HA -0.130 4.424 4.527 0.046 0.000 0.299 89 F C 2.245 178.202 175.800 0.262 0.000 1.103 89 F CA 2.038 60.226 58.000 0.314 0.000 1.228 89 F CB -0.212 38.907 39.000 0.197 0.000 0.984 89 F HN 0.672 nan 8.300 nan 0.000 0.477 90 E N 0.111 120.496 120.200 0.310 0.000 2.401 90 E HA -0.216 4.162 4.350 0.045 0.000 0.199 90 E C 2.098 178.728 176.600 0.051 0.000 1.023 90 E CA 0.554 57.091 56.400 0.228 0.000 0.859 90 E CB -0.320 29.512 29.700 0.218 0.000 0.780 90 E HN 0.295 nan 8.360 nan 0.000 0.523 91 R N 0.055 120.502 120.500 -0.088 0.000 2.093 91 R HA -0.074 4.293 4.340 0.045 0.000 0.224 91 R C 1.749 177.911 176.300 -0.231 0.000 1.101 91 R CA 1.216 57.194 56.100 -0.202 0.000 0.979 91 R CB -0.767 29.324 30.300 -0.349 0.000 0.877 91 R HN 0.221 nan 8.270 nan 0.000 0.441 92 Y N -1.031 119.207 120.300 -0.104 0.000 2.314 92 Y HA -0.116 4.461 4.550 0.045 0.000 0.293 92 Y C 2.420 178.242 175.900 -0.131 0.000 1.129 92 Y CA 1.718 59.724 58.100 -0.156 0.000 1.201 92 Y CB -0.424 37.858 38.460 -0.297 0.000 0.999 92 Y HN 0.349 nan 8.280 nan 0.000 0.541 93 H N -0.261 118.709 119.070 -0.167 0.000 2.389 93 H HA -0.167 4.416 4.556 0.045 0.000 0.299 93 H C 2.154 177.540 175.328 0.097 0.000 1.081 93 H CA 1.014 57.008 56.048 -0.089 0.000 1.345 93 H CB 0.019 29.773 29.762 -0.013 0.000 1.393 93 H HN 0.349 nan 8.280 nan 0.000 0.520 94 L N 0.920 122.238 121.223 0.159 0.000 2.027 94 L HA -0.177 4.190 4.340 0.045 0.000 0.206 94 L C 2.258 179.244 176.870 0.192 0.000 1.074 94 L CA 1.532 56.467 54.840 0.157 0.000 0.745 94 L CB -0.325 41.772 42.059 0.063 0.000 0.898 94 L HN 0.318 nan 8.230 nan 0.000 0.433 95 Q N -0.820 119.055 119.800 0.124 0.000 2.226 95 Q HA -0.267 4.100 4.340 0.045 0.000 0.204 95 Q C 2.178 178.259 176.000 0.134 0.000 0.975 95 Q CA 1.647 57.526 55.803 0.127 0.000 0.866 95 Q CB -0.294 28.503 28.738 0.098 0.000 0.915 95 Q HN 0.687 nan 8.270 nan 0.000 0.440 96 Q N 0.140 119.997 119.800 0.095 0.000 2.050 96 Q HA -0.198 4.169 4.340 0.045 0.000 0.202 96 Q C 1.465 177.458 176.000 -0.011 0.000 0.980 96 Q CA 1.433 57.227 55.803 -0.014 0.000 0.840 96 Q CB -0.111 28.554 28.738 -0.122 0.000 0.898 96 Q HN 0.502 nan 8.270 nan 0.000 0.424 97 W N 0.469 121.853 121.300 0.140 0.000 2.436 97 W HA -0.046 4.641 4.660 0.044 0.000 0.284 97 W C 2.028 178.660 176.519 0.190 0.000 1.225 97 W CA 0.311 57.739 57.345 0.138 0.000 1.271 97 W CB 0.052 29.541 29.460 0.049 0.000 1.114 97 W HN 0.178 nan 8.180 nan 0.000 0.559 98 L N -0.166 121.296 121.223 0.398 0.000 2.093 98 L HA -0.204 4.163 4.340 0.045 0.000 0.208 98 L C 2.108 179.174 176.870 0.327 0.000 1.085 98 L CA 1.343 56.410 54.840 0.379 0.000 0.755 98 L CB -0.771 41.470 42.059 0.304 0.000 0.904 98 L HN 0.008 nan 8.230 nan 0.000 0.435 99 N N -0.281 118.563 118.700 0.240 0.000 2.331 99 N HA -0.199 4.569 4.740 0.045 0.000 0.180 99 N C 1.666 177.262 175.510 0.144 0.000 1.019 99 N CA 0.728 53.882 53.050 0.173 0.000 0.881 99 N CB -0.047 38.510 38.487 0.118 0.000 0.972 99 N HN 0.215 nan 8.380 nan 0.000 0.435 100 F N 0.805 120.785 119.950 0.050 0.000 2.113 100 F HA 0.059 4.615 4.527 0.048 0.000 0.297 100 F C 1.769 177.592 175.800 0.038 0.000 1.103 100 F CA 1.234 59.245 58.000 0.018 0.000 1.248 100 F CB -0.224 38.761 39.000 -0.026 0.000 0.999 100 F HN 0.020 nan 8.300 nan 0.000 0.475 101 I N -0.688 119.940 120.570 0.097 0.000 2.315 101 I HA -0.275 3.922 4.170 0.045 0.000 0.248 101 I C 2.687 178.620 176.117 -0.307 0.000 1.117 101 I CA 1.369 62.544 61.300 -0.209 0.000 1.404 101 I CB -0.708 37.043 38.000 -0.415 0.000 1.071 101 I HN 0.240 nan 8.210 nan 0.000 0.419 102 S N 0.504 116.160 115.700 -0.074 0.000 2.345 102 S HA -0.164 4.334 4.470 0.045 0.000 0.220 102 S C 2.219 176.845 174.600 0.043 0.000 1.031 102 S CA 1.977 60.272 58.200 0.159 0.000 0.996 102 S CB -0.227 63.159 63.200 0.311 0.000 0.882 102 S HN 0.562 nan 8.310 nan 0.000 0.445 103 S N 0.038 115.718 115.700 -0.034 0.000 2.470 103 S HA 0.231 4.728 4.470 0.045 0.000 0.222 103 S C 1.379 175.888 174.600 -0.151 0.000 1.024 103 S CA 0.091 58.250 58.200 -0.068 0.000 0.931 103 S CB -0.228 62.948 63.200 -0.041 0.000 0.791 103 S HN 0.444 nan 8.310 nan 0.000 0.513 104 E N 0.607 120.599 120.200 -0.347 0.000 2.474 104 E HA 0.382 4.759 4.350 0.045 0.000 0.195 104 E C 1.237 177.580 176.600 -0.429 0.000 1.039 104 E CA 0.128 56.221 56.400 -0.512 0.000 0.881 104 E CB 0.391 29.442 29.700 -1.082 0.000 0.970 104 E HN 0.522 nan 8.360 nan 0.000 0.486 105 L N -1.764 119.308 121.223 -0.251 0.000 2.678 105 L HA 0.118 4.485 4.340 0.045 0.000 0.187 105 L C 2.314 179.366 176.870 0.303 0.000 1.073 105 L CA -0.045 54.789 54.840 -0.010 0.000 0.883 105 L CB -0.166 41.850 42.059 -0.072 0.000 1.501 105 L HN 0.099 nan 8.230 nan 0.000 0.488 106 H N 1.357 120.486 119.070 0.098 0.000 2.289 106 H HA -0.150 4.433 4.556 0.045 0.000 0.296 106 H C 1.340 176.853 175.328 0.308 0.000 1.091 106 H CA 1.407 57.635 56.048 0.299 0.000 1.274 106 H CB 0.533 30.433 29.762 0.229 0.000 1.364 106 H HN -0.013 nan 8.280 nan 0.000 0.490 107 K N 0.305 120.819 120.400 0.190 0.000 2.486 107 K HA 0.036 4.383 4.320 0.045 0.000 0.194 107 K C 2.018 178.675 176.600 0.095 0.000 1.033 107 K CA 0.293 56.621 56.287 0.068 0.000 1.004 107 K CB 0.196 32.685 32.500 -0.019 0.000 0.798 107 K HN 0.176 nan 8.250 nan 0.000 0.495 108 S N 0.153 115.919 115.700 0.111 0.000 2.425 108 S HA 0.090 4.587 4.470 0.045 0.000 0.225 108 S C 1.470 176.018 174.600 -0.086 0.000 1.024 108 S CA 0.332 58.528 58.200 -0.008 0.000 0.951 108 S CB -0.114 63.032 63.200 -0.090 0.000 0.796 108 S HN 0.208 nan 8.310 nan 0.000 0.498 109 F N 1.992 121.935 119.950 -0.012 0.000 2.259 109 F HA -0.025 4.532 4.527 0.050 0.000 0.298 109 F C 2.579 178.176 175.800 -0.338 0.000 1.088 109 F CA 0.651 58.548 58.000 -0.172 0.000 1.358 109 F CB -0.520 38.546 39.000 0.111 0.000 1.040 109 F HN 0.087 nan 8.300 nan 0.000 0.505 110 S N 0.812 116.571 115.700 0.098 0.000 2.380 110 S HA -0.229 4.269 4.470 0.045 0.000 0.229 110 S C -0.325 174.192 174.600 -0.138 0.000 1.050 110 S CA 2.077 60.303 58.200 0.043 0.000 1.100 110 S CB -1.603 61.620 63.200 0.039 0.000 0.984 110 S HN 0.227 nan 8.310 nan 0.000 0.434 111 P HA -0.043 nan 4.420 nan 0.000 0.215 111 P C 1.247 178.256 177.300 -0.484 0.000 1.153 111 P CA 0.896 63.664 63.100 -0.553 0.000 0.853 111 P CB -0.185 31.094 31.700 -0.702 0.000 0.788 112 L N -2.819 118.134 121.223 -0.449 0.000 2.450 112 L HA -0.099 4.269 4.340 0.045 0.000 0.224 112 L C 1.871 178.480 176.870 -0.436 0.000 1.149 112 L CA 1.184 55.749 54.840 -0.458 0.000 0.816 112 L CB -0.724 41.012 42.059 -0.538 0.000 0.932 112 L HN 0.013 nan 8.230 nan 0.000 0.449 113 F N -0.945 118.841 119.950 -0.273 0.000 2.746 113 F HA 0.076 4.631 4.527 0.047 0.000 0.297 113 F C 1.184 176.825 175.800 -0.264 0.000 1.113 113 F CA -0.688 57.119 58.000 -0.321 0.000 1.367 113 F CB 0.287 39.103 39.000 -0.307 0.000 1.111 113 F HN 0.113 nan 8.300 nan 0.000 0.590 114 N N 1.386 120.019 118.700 -0.112 0.000 2.430 114 N HA 0.184 4.951 4.740 0.045 0.000 0.292 114 N C -1.806 173.607 175.510 -0.161 0.000 1.051 114 N CA -2.104 50.858 53.050 -0.146 0.000 0.917 114 N CB 1.513 39.864 38.487 -0.227 0.000 1.164 114 N HN -0.239 nan 8.380 nan 0.000 0.484 115 P HA 0.096 nan 4.420 nan 0.000 0.234 115 P C -0.021 177.242 177.300 -0.062 0.000 1.175 115 P CA 0.373 63.430 63.100 -0.070 0.000 0.801 115 P CB 0.280 31.959 31.700 -0.034 0.000 0.891 116 A N 0.573 123.352 122.820 -0.068 0.000 2.503 116 A HA 0.304 4.651 4.320 0.045 0.000 0.263 116 A C 0.547 178.113 177.584 -0.029 0.000 1.360 116 A CA -0.078 51.942 52.037 -0.028 0.000 0.969 116 A CB -1.063 17.932 19.000 -0.008 0.000 1.000 116 A HN 0.291 nan 8.150 nan 0.000 0.530 117 S N 0.183 115.823 115.700 -0.100 0.000 2.561 117 S HA 0.541 5.038 4.470 0.045 0.000 0.303 117 S C 0.068 174.737 174.600 0.115 0.000 1.110 117 S CA -0.073 58.071 58.200 -0.095 0.000 1.034 117 S CB 1.149 63.836 63.200 -0.855 0.000 1.010 117 S HN 0.898 nan 8.310 nan 0.000 0.482 118 S N 1.486 117.395 115.700 0.349 0.000 2.553 118 S HA -0.070 4.427 4.470 0.045 0.000 0.293 118 S C 0.659 175.365 174.600 0.177 0.000 1.296 118 S CA 0.082 58.419 58.200 0.229 0.000 1.046 118 S CB 0.145 63.475 63.200 0.217 0.000 0.810 118 S HN 0.786 nan 8.310 nan 0.000 0.505 119 D N 0.623 121.083 120.400 0.099 0.000 2.219 119 D HA -0.127 4.541 4.640 0.045 0.000 0.205 119 D C 1.687 178.036 176.300 0.082 0.000 0.970 119 D CA 1.340 55.379 54.000 0.064 0.000 0.851 119 D CB -0.156 40.667 40.800 0.039 0.000 0.943 119 D HN 0.890 nan 8.370 nan 0.000 0.488 120 E N -1.179 119.082 120.200 0.102 0.000 2.371 120 E HA -0.109 4.268 4.350 0.045 0.000 0.194 120 E C 1.749 178.436 176.600 0.145 0.000 1.012 120 E CA 0.065 56.517 56.400 0.086 0.000 0.860 120 E CB -0.066 29.663 29.700 0.049 0.000 0.811 120 E HN 0.266 nan 8.360 nan 0.000 0.502 121 W N 2.189 123.470 121.300 -0.031 0.000 2.380 121 W HA -0.133 4.522 4.660 -0.008 0.000 0.317 121 W C 1.512 177.999 176.519 -0.053 0.000 1.196 121 W CA 1.479 58.801 57.345 -0.038 0.000 1.307 121 W CB -0.380 29.059 29.460 -0.035 0.000 1.157 121 W HN -0.045 nan 8.180 nan 0.000 0.483 122 K N -0.057 120.463 120.400 0.199 0.000 2.152 122 K HA -0.195 4.152 4.320 0.045 0.000 0.206 122 K C 1.613 178.227 176.600 0.023 0.000 1.048 122 K CA 1.553 57.848 56.287 0.014 0.000 0.933 122 K CB -0.387 32.070 32.500 -0.072 0.000 0.721 122 K HN 0.166 nan 8.250 nan 0.000 0.447 123 N N 1.336 120.067 118.700 0.051 0.000 2.084 123 N HA -0.150 4.617 4.740 0.045 0.000 0.190 123 N C 1.907 177.433 175.510 0.028 0.000 1.030 123 N CA 1.489 54.556 53.050 0.028 0.000 0.849 123 N CB -0.423 38.082 38.487 0.030 0.000 1.012 123 N HN 0.178 nan 8.380 nan 0.000 0.423 124 A N 1.086 123.937 122.820 0.051 0.000 1.858 124 A HA -0.087 4.260 4.320 0.045 0.000 0.216 124 A C 2.421 180.023 177.584 0.029 0.000 1.190 124 A CA 1.519 53.577 52.037 0.034 0.000 0.617 124 A CB -1.027 17.990 19.000 0.028 0.000 0.827 124 A HN 0.156 nan 8.150 nan 0.000 0.443 125 V N -0.157 119.791 119.914 0.057 0.000 2.759 125 V HA -0.158 3.989 4.120 0.045 0.000 0.256 125 V C 2.398 178.452 176.094 -0.067 0.000 1.080 125 V CA 1.993 64.300 62.300 0.012 0.000 1.101 125 V CB -0.754 31.098 31.823 0.048 0.000 0.698 125 V HN 0.577 nan 8.190 nan 0.000 0.477 126 R N -0.933 119.533 120.500 -0.057 0.000 2.148 126 R HA -0.055 4.312 4.340 0.045 0.000 0.223 126 R C 2.283 178.565 176.300 -0.030 0.000 1.088 126 R CA 1.319 57.371 56.100 -0.079 0.000 0.985 126 R CB -0.082 30.185 30.300 -0.055 0.000 0.880 126 R HN 0.619 nan 8.270 nan 0.000 0.451 127 Q N -0.678 119.118 119.800 -0.006 0.000 2.212 127 Q HA 0.012 4.379 4.340 0.045 0.000 0.199 127 Q C 1.999 178.009 176.000 0.017 0.000 0.950 127 Q CA 1.034 56.850 55.803 0.021 0.000 0.863 127 Q CB 0.328 29.079 28.738 0.022 0.000 0.944 127 Q HN 0.194 nan 8.270 nan 0.000 0.465 128 S N 1.402 117.096 115.700 -0.009 0.000 2.359 128 S HA -0.140 4.357 4.470 0.045 0.000 0.224 128 S C 1.981 176.559 174.600 -0.036 0.000 1.035 128 S CA 1.014 59.203 58.200 -0.018 0.000 1.018 128 S CB -0.303 62.877 63.200 -0.033 0.000 0.876 128 S HN 0.274 nan 8.310 nan 0.000 0.448 129 L N 1.371 122.544 121.223 -0.083 0.000 2.012 129 L HA -0.189 4.178 4.340 0.045 0.000 0.210 129 L C 2.162 178.989 176.870 -0.071 0.000 1.073 129 L CA 1.292 56.055 54.840 -0.128 0.000 0.748 129 L CB -0.772 41.136 42.059 -0.253 0.000 0.891 129 L HN 0.273 nan 8.230 nan 0.000 0.431 130 N N -0.887 117.844 118.700 0.052 0.000 2.205 130 N HA -0.151 4.616 4.740 0.045 0.000 0.186 130 N C 1.709 177.318 175.510 0.165 0.000 1.015 130 N CA 1.762 54.953 53.050 0.236 0.000 0.862 130 N CB -0.253 38.392 38.487 0.263 0.000 0.986 130 N HN 0.278 nan 8.380 nan 0.000 0.429 131 T N 0.491 115.094 114.554 0.082 0.000 2.732 131 T HA 0.033 4.411 4.350 0.045 0.000 0.261 131 T C 1.818 176.549 174.700 0.052 0.000 1.040 131 T CA 0.738 62.883 62.100 0.077 0.000 1.145 131 T CB 0.059 68.963 68.868 0.060 0.000 0.866 131 T HN 0.110 nan 8.240 nan 0.000 0.427 132 R N 1.187 121.711 120.500 0.039 0.000 2.066 132 R HA 0.154 4.521 4.340 0.045 0.000 0.232 132 R C 2.524 178.830 176.300 0.011 0.000 1.131 132 R CA 0.861 57.034 56.100 0.123 0.000 0.955 132 R CB -1.326 29.043 30.300 0.114 0.000 0.851 132 R HN 0.380 nan 8.270 nan 0.000 0.432 133 L N 0.137 121.228 121.223 -0.220 0.000 2.189 133 L HA -0.150 4.217 4.340 0.045 0.000 0.214 133 L C 2.381 178.774 176.870 -0.796 0.000 1.097 133 L CA 1.473 55.954 54.840 -0.599 0.000 0.764 133 L CB -0.755 40.642 42.059 -1.104 0.000 0.900 133 L HN 0.340 nan 8.230 nan 0.000 0.436 134 G N -1.260 107.271 108.800 -0.449 0.000 2.403 134 G HA2 -0.271 3.716 3.960 0.045 0.000 0.216 134 G HA3 -0.271 3.716 3.960 0.045 0.000 0.216 134 G C 1.486 176.350 174.900 -0.061 0.000 1.154 134 G CA 0.453 45.467 45.100 -0.144 0.000 0.784 134 G HN 0.390 nan 8.290 nan 0.000 0.538 135 Q N 0.091 119.872 119.800 -0.031 0.000 2.079 135 Q HA -0.064 4.304 4.340 0.045 0.000 0.200 135 Q C 2.644 178.631 176.000 -0.022 0.000 0.974 135 Q CA 1.383 57.189 55.803 0.004 0.000 0.840 135 Q CB -0.098 28.653 28.738 0.022 0.000 0.898 135 Q HN 0.321 nan 8.270 nan 0.000 0.430 136 V N 1.284 121.159 119.914 -0.066 0.000 2.295 136 V HA -0.263 3.885 4.120 0.045 0.000 0.246 136 V C 2.488 178.465 176.094 -0.194 0.000 1.049 136 V CA 1.775 63.990 62.300 -0.142 0.000 1.024 136 V CB -1.247 30.481 31.823 -0.159 0.000 0.648 136 V HN 0.509 nan 8.190 nan 0.000 0.447 137 A N 0.194 122.890 122.820 -0.207 0.000 1.892 137 A HA -0.280 4.067 4.320 0.045 0.000 0.218 137 A C 2.375 179.953 177.584 -0.010 0.000 1.188 137 A CA 2.193 54.167 52.037 -0.105 0.000 0.631 137 A CB -0.565 18.406 19.000 -0.048 0.000 0.822 137 A HN 0.531 nan 8.150 nan 0.000 0.447 138 R N -1.286 119.225 120.500 0.017 0.000 2.120 138 R HA -0.117 4.250 4.340 0.045 0.000 0.234 138 R C 2.463 178.794 176.300 0.051 0.000 1.123 138 R CA 1.188 57.327 56.100 0.065 0.000 0.975 138 R CB -0.248 30.093 30.300 0.069 0.000 0.866 138 R HN 0.520 nan 8.270 nan 0.000 0.446 139 Q N 0.872 120.670 119.800 -0.003 0.000 2.050 139 Q HA -0.080 4.287 4.340 0.045 0.000 0.202 139 Q C 1.691 177.661 176.000 -0.050 0.000 0.980 139 Q CA 1.451 57.242 55.803 -0.021 0.000 0.840 139 Q CB 0.009 28.667 28.738 -0.134 0.000 0.898 139 Q HN 0.354 nan 8.270 nan 0.000 0.424 140 L N 0.653 121.811 121.223 -0.109 0.000 2.672 140 L HA 0.068 4.436 4.340 0.045 0.000 0.236 140 L C 1.831 178.688 176.870 -0.021 0.000 1.186 140 L CA -0.049 54.737 54.840 -0.091 0.000 0.977 140 L CB -0.096 41.866 42.059 -0.161 0.000 1.203 140 L HN 0.189 nan 8.230 nan 0.000 0.448 141 E N 0.178 120.404 120.200 0.043 0.000 2.021 141 E HA -0.132 4.245 4.350 0.045 0.000 0.189 141 E C 0.926 177.485 176.600 -0.069 0.000 0.980 141 E CA 0.925 57.350 56.400 0.042 0.000 0.803 141 E CB 0.238 30.055 29.700 0.195 0.000 0.766 141 E HN 0.545 nan 8.360 nan 0.000 0.449 142 H N -1.088 117.983 119.070 0.001 0.000 2.505 142 H HA 0.503 5.086 4.556 0.045 0.000 0.289 142 H C -0.933 174.394 175.328 -0.001 0.000 1.052 142 H CA 0.373 56.423 56.048 0.004 0.000 1.156 142 H CB 1.179 30.950 29.762 0.014 0.000 1.507 142 H HN 0.068 nan 8.280 nan 0.000 0.548 143 A N 0.554 123.407 122.820 0.055 0.000 2.517 143 A HA 0.383 4.730 4.320 0.045 0.000 0.297 143 A C -1.938 175.613 177.584 -0.056 0.000 1.050 143 A CA -1.325 50.724 52.037 0.020 0.000 0.694 143 A CB 1.537 20.565 19.000 0.047 0.000 1.277 143 A HN -0.039 nan 8.150 nan 0.000 0.400 144 P HA -0.077 nan 4.420 nan 0.000 0.217 144 P C -0.042 176.920 177.300 -0.564 0.000 1.150 144 P CA 1.599 64.468 63.100 -0.386 0.000 0.832 144 P CB 0.000 31.413 31.700 -0.479 0.000 0.787 145 Y N -2.584 117.746 120.300 0.050 0.000 2.659 145 Y HA 0.246 4.823 4.550 0.045 0.000 0.333 145 Y C 1.829 177.670 175.900 -0.099 0.000 1.064 145 Y CA -1.318 56.819 58.100 0.062 0.000 1.141 145 Y CB 0.255 38.728 38.460 0.022 0.000 1.316 145 Y HN -0.394 nan 8.280 nan 0.000 0.509 146 L N 0.662 121.848 121.223 -0.063 0.000 2.079 146 L HA -0.146 4.221 4.340 0.045 0.000 0.210 146 L C 1.205 177.854 176.870 -0.367 0.000 1.081 146 L CA 1.972 56.508 54.840 -0.507 0.000 0.752 146 L CB -0.884 40.650 42.059 -0.876 0.000 0.896 146 L HN 0.658 nan 8.230 nan 0.000 0.433 147 L N -1.792 119.333 121.223 -0.164 0.000 2.872 147 L HA 0.354 4.722 4.340 0.045 0.000 0.245 147 L C 1.056 177.934 176.870 0.015 0.000 1.211 147 L CA 0.277 55.052 54.840 -0.109 0.000 1.013 147 L CB 0.105 42.096 42.059 -0.115 0.000 1.326 147 L HN 0.414 nan 8.230 nan 0.000 0.525 148 G N 0.256 109.093 108.800 0.061 0.000 2.541 148 G HA2 -0.223 3.764 3.960 0.045 0.000 0.208 148 G HA3 -0.223 3.764 3.960 0.045 0.000 0.208 148 G C -0.019 174.990 174.900 0.183 0.000 1.191 148 G CA 0.042 45.203 45.100 0.101 0.000 1.217 148 G HN 0.107 nan 8.290 nan 0.000 0.566 149 D N 0.830 121.327 120.400 0.161 0.000 2.301 149 D HA 0.108 4.775 4.640 0.045 0.000 0.206 149 D C 1.257 177.670 176.300 0.187 0.000 0.979 149 D CA 0.985 55.115 54.000 0.217 0.000 0.874 149 D CB 0.352 41.219 40.800 0.113 0.000 0.968 149 D HN 0.316 nan 8.370 nan 0.000 0.510 150 Q N 1.577 121.387 119.800 0.016 0.000 2.294 150 Q HA 0.259 4.626 4.340 0.045 0.000 0.257 150 Q C -0.760 174.991 176.000 -0.415 0.000 0.955 150 Q CA -0.323 55.374 55.803 -0.175 0.000 0.936 150 Q CB 1.036 29.714 28.738 -0.100 0.000 1.188 150 Q HN 0.112 nan 8.270 nan 0.000 0.420 151 L N 3.717 124.452 121.223 -0.813 0.000 2.410 151 L HA 0.356 4.723 4.340 0.045 0.000 0.273 151 L C -0.367 176.282 176.870 -0.370 0.000 1.144 151 L CA 0.315 54.608 54.840 -0.912 0.000 0.863 151 L CB 0.399 41.862 42.059 -0.992 0.000 1.140 151 L HN 0.911 nan 8.230 nan 0.000 0.463 152 S N 3.026 118.599 115.700 -0.211 0.000 2.798 152 S HA 0.407 4.905 4.470 0.045 0.000 0.312 152 S C 1.007 175.581 174.600 -0.044 0.000 1.122 152 S CA -0.245 57.894 58.200 -0.102 0.000 0.949 152 S CB 1.248 64.415 63.200 -0.056 0.000 1.235 152 S HN 0.665 nan 8.310 nan 0.000 0.552 153 V N -1.494 118.416 119.914 -0.007 0.000 2.913 153 V HA 0.146 4.294 4.120 0.045 0.000 0.260 153 V C 2.470 178.630 176.094 0.110 0.000 1.098 153 V CA 1.447 63.765 62.300 0.031 0.000 1.121 153 V CB -2.006 29.833 31.823 0.026 0.000 0.714 153 V HN 0.951 nan 8.190 nan 0.000 0.487 154 A N 1.354 124.245 122.820 0.118 0.000 1.930 154 A HA -0.199 4.148 4.320 0.045 0.000 0.217 154 A C 1.802 179.494 177.584 0.180 0.000 1.175 154 A CA 2.003 54.147 52.037 0.179 0.000 0.627 154 A CB -0.765 18.317 19.000 0.136 0.000 0.815 154 A HN 0.593 nan 8.150 nan 0.000 0.443 155 D N 0.006 120.512 120.400 0.176 0.000 2.144 155 D HA -0.086 4.582 4.640 0.045 0.000 0.200 155 D C 1.703 178.235 176.300 0.387 0.000 0.978 155 D CA 1.206 55.439 54.000 0.389 0.000 0.833 155 D CB -0.215 40.819 40.800 0.390 0.000 0.961 155 D HN 0.512 nan 8.370 nan 0.000 0.470 156 I N 0.126 120.817 120.570 0.202 0.000 2.226 156 I HA -0.268 3.929 4.170 0.045 0.000 0.245 156 I C 2.152 178.430 176.117 0.268 0.000 1.100 156 I CA 0.832 62.234 61.300 0.170 0.000 1.374 156 I CB -0.253 37.780 38.000 0.055 0.000 1.057 156 I HN 0.109 nan 8.210 nan 0.000 0.413 157 Y N 1.549 121.898 120.300 0.083 0.000 2.145 157 Y HA -0.256 4.321 4.550 0.045 0.000 0.286 157 Y C 2.349 178.236 175.900 -0.022 0.000 1.145 157 Y CA 1.366 59.481 58.100 0.025 0.000 1.148 157 Y CB -0.702 37.790 38.460 0.053 0.000 0.981 157 Y HN 0.087 nan 8.280 nan 0.000 0.507 158 L N -0.156 121.161 121.223 0.157 0.000 2.012 158 L HA -0.208 4.159 4.340 0.045 0.000 0.210 158 L C 2.350 179.251 176.870 0.052 0.000 1.073 158 L CA 1.903 56.731 54.840 -0.020 0.000 0.748 158 L CB -1.521 40.490 42.059 -0.081 0.000 0.891 158 L HN 0.215 nan 8.230 nan 0.000 0.431 159 F N -0.532 119.533 119.950 0.192 0.000 2.065 159 F HA -0.276 4.279 4.527 0.047 0.000 0.298 159 F C 2.265 177.999 175.800 -0.110 0.000 1.112 159 F CA 2.262 60.344 58.000 0.137 0.000 1.212 159 F CB -0.748 38.284 39.000 0.053 0.000 0.975 159 F HN -0.057 nan 8.300 nan 0.000 0.476 160 V N -0.333 119.464 119.914 -0.195 0.000 2.332 160 V HA -0.315 3.832 4.120 0.045 0.000 0.248 160 V C 2.414 177.869 176.094 -1.064 0.000 1.055 160 V CA 1.691 63.713 62.300 -0.463 0.000 1.038 160 V CB -0.828 30.877 31.823 -0.196 0.000 0.651 160 V HN 0.309 nan 8.190 nan 0.000 0.450 161 V N -0.125 119.178 119.914 -1.018 0.000 2.295 161 V HA -0.270 3.877 4.120 0.045 0.000 0.246 161 V C 2.293 177.686 176.094 -1.170 0.000 1.049 161 V CA 2.107 63.530 62.300 -1.461 0.000 1.024 161 V CB -0.596 30.727 31.823 -0.832 0.000 0.648 161 V HN 0.454 nan 8.190 nan 0.000 0.447 162 L N 0.554 121.390 121.223 -0.644 0.000 2.083 162 L HA -0.075 4.293 4.340 0.045 0.000 0.209 162 L C 2.668 179.337 176.870 -0.337 0.000 1.083 162 L CA 1.555 56.185 54.840 -0.350 0.000 0.752 162 L CB -1.273 40.679 42.059 -0.178 0.000 0.899 162 L HN 0.485 nan 8.230 nan 0.000 0.433 163 G N -0.363 108.116 108.800 -0.536 0.000 2.499 163 G HA2 -0.250 3.737 3.960 0.045 0.000 0.221 163 G HA3 -0.250 3.737 3.960 0.045 0.000 0.221 163 G C 1.042 175.929 174.900 -0.022 0.000 1.109 163 G CA 0.323 45.207 45.100 -0.360 0.000 0.749 163 G HN 0.386 nan 8.290 nan 0.000 0.568 164 W N 1.329 122.542 121.300 -0.145 0.000 2.905 164 W HA 0.105 4.793 4.660 0.047 0.000 0.251 164 W C 2.497 179.156 176.519 0.233 0.000 1.305 164 W CA 0.435 57.820 57.345 0.067 0.000 1.465 164 W CB -1.112 28.345 29.460 -0.004 0.000 1.122 164 W HN 0.329 nan 8.180 nan 0.000 0.659 165 S N 0.245 116.174 115.700 0.382 0.000 2.500 165 S HA -0.027 4.470 4.470 0.045 0.000 0.239 165 S C 1.936 176.740 174.600 0.340 0.000 0.989 165 S CA 1.119 59.602 58.200 0.471 0.000 0.951 165 S CB -0.421 63.008 63.200 0.382 0.000 0.759 165 S HN 0.085 nan 8.310 nan 0.000 0.523 166 A N 1.090 124.093 122.820 0.305 0.000 1.861 166 A HA 0.131 4.479 4.320 0.045 0.000 0.212 166 A C 1.925 179.703 177.584 0.324 0.000 1.199 166 A CA 0.881 53.068 52.037 0.251 0.000 0.613 166 A CB -1.277 17.835 19.000 0.188 0.000 0.846 166 A HN 0.630 nan 8.150 nan 0.000 0.446 167 Y N 0.823 121.263 120.300 0.234 0.000 2.465 167 Y HA -0.134 4.446 4.550 0.051 0.000 0.289 167 Y C 1.563 177.614 175.900 0.251 0.000 1.150 167 Y CA 1.219 59.463 58.100 0.240 0.000 1.293 167 Y CB 0.296 38.933 38.460 0.295 0.000 0.977 167 Y HN 0.252 nan 8.280 nan 0.000 0.556 168 V N -2.937 117.167 119.914 0.317 0.000 3.319 168 V HA 0.214 4.361 4.120 0.045 0.000 0.317 168 V C -0.082 176.069 176.094 0.096 0.000 1.411 168 V CA -0.096 62.265 62.300 0.102 0.000 1.112 168 V CB -0.341 31.469 31.823 -0.022 0.000 1.031 168 V HN 0.478 nan 8.190 nan 0.000 0.448 169 N N 1.235 120.026 118.700 0.151 0.000 2.738 169 N HA -0.184 4.583 4.740 0.045 0.000 0.249 169 N C -0.068 175.503 175.510 0.101 0.000 1.047 169 N CA 1.114 54.231 53.050 0.112 0.000 0.707 169 N CB -1.363 37.168 38.487 0.073 0.000 0.937 169 N HN 0.667 nan 8.380 nan 0.000 0.545 170 I N 0.655 121.316 120.570 0.151 0.000 2.517 170 I HA 0.041 4.238 4.170 0.045 0.000 0.289 170 I C 0.603 176.841 176.117 0.202 0.000 1.149 170 I CA -0.757 60.644 61.300 0.170 0.000 1.189 170 I CB 0.088 38.210 38.000 0.203 0.000 1.641 170 I HN -0.027 nan 8.210 nan 0.000 0.560 171 D N 2.829 123.299 120.400 0.117 0.000 2.752 171 D HA -0.139 4.529 4.640 0.045 0.000 0.225 171 D C 0.556 176.913 176.300 0.094 0.000 1.104 171 D CA 0.539 54.586 54.000 0.078 0.000 0.832 171 D CB 0.953 41.756 40.800 0.004 0.000 1.161 171 D HN 0.213 nan 8.370 nan 0.000 0.505 172 L N 3.108 124.422 121.223 0.150 0.000 2.667 172 L HA 0.090 4.457 4.340 0.045 0.000 0.232 172 L C 2.197 179.120 176.870 0.089 0.000 1.138 172 L CA 0.490 55.492 54.840 0.271 0.000 0.921 172 L CB -0.653 41.608 42.059 0.337 0.000 1.180 172 L HN 0.607 nan 8.230 nan 0.000 0.487 173 S N -0.493 115.191 115.700 -0.028 0.000 2.440 173 S HA -0.049 4.448 4.470 0.045 0.000 0.238 173 S C -0.503 173.995 174.600 -0.170 0.000 1.010 173 S CA 0.660 58.824 58.200 -0.060 0.000 0.972 173 S CB -1.201 61.964 63.200 -0.058 0.000 0.774 173 S HN 0.266 nan 8.310 nan 0.000 0.501 174 P HA 0.027 nan 4.420 nan 0.000 0.223 174 P C -0.069 176.899 177.300 -0.553 0.000 1.151 174 P CA 0.717 63.433 63.100 -0.641 0.000 0.787 174 P CB -0.041 30.945 31.700 -1.189 0.000 0.788 175 W N 0.326 121.640 121.300 0.023 0.000 1.993 175 W HA 0.282 4.967 4.660 0.042 0.000 0.288 175 W C -1.865 174.666 176.519 0.020 0.000 0.844 175 W CA -2.098 55.259 57.345 0.021 0.000 2.039 175 W CB 0.116 29.590 29.460 0.023 0.000 2.270 175 W HN 0.117 nan 8.180 nan 0.000 0.389 176 P HA -0.242 nan 4.420 nan 0.000 0.217 176 P C 1.741 179.108 177.300 0.111 0.000 1.148 176 P CA 2.113 65.275 63.100 0.102 0.000 0.828 176 P CB -0.021 31.709 31.700 0.050 0.000 0.783 177 S N -0.781 114.992 115.700 0.120 0.000 2.442 177 S HA -0.069 4.428 4.470 0.045 0.000 0.236 177 S C 2.026 176.691 174.600 0.108 0.000 1.007 177 S CA 0.705 58.955 58.200 0.084 0.000 0.965 177 S CB -1.386 61.850 63.200 0.060 0.000 0.773 177 S HN 0.129 nan 8.310 nan 0.000 0.504 178 L N 0.267 121.579 121.223 0.149 0.000 2.249 178 L HA 0.097 4.464 4.340 0.045 0.000 0.207 178 L C 2.905 179.899 176.870 0.208 0.000 1.090 178 L CA 0.698 55.627 54.840 0.148 0.000 0.802 178 L CB -0.407 41.738 42.059 0.143 0.000 0.947 178 L HN 0.354 nan 8.230 nan 0.000 0.453 179 Q N -0.005 119.900 119.800 0.175 0.000 2.123 179 Q HA -0.093 4.275 4.340 0.045 0.000 0.199 179 Q C 2.426 178.502 176.000 0.127 0.000 0.966 179 Q CA 1.327 57.216 55.803 0.144 0.000 0.845 179 Q CB -0.098 28.705 28.738 0.110 0.000 0.907 179 Q HN 0.511 nan 8.270 nan 0.000 0.439 180 A N 0.894 123.781 122.820 0.112 0.000 1.855 180 A HA -0.196 4.152 4.320 0.045 0.000 0.215 180 A C 1.874 179.506 177.584 0.081 0.000 1.191 180 A CA 1.108 53.186 52.037 0.068 0.000 0.613 180 A CB -0.910 18.113 19.000 0.038 0.000 0.829 180 A HN 0.424 nan 8.150 nan 0.000 0.442 181 F N 0.809 120.743 119.950 -0.027 0.000 2.043 181 F HA -0.299 4.255 4.527 0.046 0.000 0.297 181 F C 2.631 178.476 175.800 0.074 0.000 1.118 181 F CA 2.548 60.527 58.000 -0.035 0.000 1.202 181 F CB -0.401 38.580 39.000 -0.032 0.000 0.965 181 F HN 0.298 nan 8.300 nan 0.000 0.482 182 Q N -0.106 119.886 119.800 0.320 0.000 2.096 182 Q HA -0.194 4.173 4.340 0.045 0.000 0.204 182 Q C 2.481 178.627 176.000 0.243 0.000 0.982 182 Q CA 1.626 57.639 55.803 0.350 0.000 0.850 182 Q CB -1.012 27.872 28.738 0.244 0.000 0.901 182 Q HN 0.634 nan 8.270 nan 0.000 0.422 183 G N 0.717 109.584 108.800 0.112 0.000 2.422 183 G HA2 -0.260 3.727 3.960 0.045 0.000 0.218 183 G HA3 -0.260 3.727 3.960 0.045 0.000 0.218 183 G C 1.442 176.321 174.900 -0.035 0.000 1.140 183 G CA 0.674 45.805 45.100 0.052 0.000 0.775 183 G HN 0.220 nan 8.290 nan 0.000 0.545 184 R N -0.181 120.258 120.500 -0.103 0.000 2.064 184 R HA -0.010 4.358 4.340 0.045 0.000 0.228 184 R C 2.632 178.770 176.300 -0.271 0.000 1.144 184 R CA 1.580 57.569 56.100 -0.185 0.000 0.932 184 R CB -0.562 29.584 30.300 -0.257 0.000 0.833 184 R HN 0.164 nan 8.270 nan 0.000 0.429 185 V N 0.633 120.270 119.914 -0.460 0.000 2.343 185 V HA -0.164 3.984 4.120 0.045 0.000 0.247 185 V C 2.380 178.004 176.094 -0.783 0.000 1.051 185 V CA 2.085 63.976 62.300 -0.682 0.000 1.036 185 V CB -1.000 30.195 31.823 -1.047 0.000 0.654 185 V HN 0.735 nan 8.190 nan 0.000 0.451 186 G N 0.005 108.407 108.800 -0.664 0.000 2.462 186 G HA2 -0.171 3.816 3.960 0.045 0.000 0.220 186 G HA3 -0.171 3.816 3.960 0.045 0.000 0.220 186 G C 1.462 176.255 174.900 -0.178 0.000 1.121 186 G CA 0.901 45.810 45.100 -0.318 0.000 0.758 186 G HN 0.625 nan 8.290 nan 0.000 0.559 187 G N -0.083 108.620 108.800 -0.161 0.000 2.920 187 G HA2 0.093 4.080 3.960 0.045 0.000 0.208 187 G HA3 0.093 4.080 3.960 0.045 0.000 0.208 187 G C 0.898 175.726 174.900 -0.120 0.000 1.159 187 G CA -0.579 44.457 45.100 -0.106 0.000 0.784 187 G HN 0.383 nan 8.290 nan 0.000 0.535 188 R N 0.882 121.275 120.500 -0.177 0.000 2.491 188 R HA 0.190 4.557 4.340 0.045 0.000 0.283 188 R C 1.441 177.664 176.300 -0.128 0.000 1.072 188 R CA 0.191 56.196 56.100 -0.157 0.000 1.048 188 R CB 0.768 30.945 30.300 -0.206 0.000 0.983 188 R HN 0.512 nan 8.270 nan 0.000 0.450 189 E N 2.784 122.927 120.200 -0.093 0.000 2.058 189 E HA -0.280 4.097 4.350 0.045 0.000 0.194 189 E C 1.676 178.230 176.600 -0.077 0.000 0.997 189 E CA 1.453 57.810 56.400 -0.071 0.000 0.801 189 E CB -0.294 29.374 29.700 -0.053 0.000 0.746 189 E HN 0.685 nan 8.360 nan 0.000 0.450 190 A N 1.613 124.383 122.820 -0.085 0.000 1.948 190 A HA -0.157 4.190 4.320 0.045 0.000 0.220 190 A C 2.553 180.066 177.584 -0.119 0.000 1.177 190 A CA 1.790 53.778 52.037 -0.081 0.000 0.636 190 A CB -0.834 18.116 19.000 -0.083 0.000 0.815 190 A HN 0.199 nan 8.150 nan 0.000 0.449 191 V N -0.249 119.572 119.914 -0.155 0.000 2.244 191 V HA -0.233 3.914 4.120 0.045 0.000 0.244 191 V C 2.635 178.662 176.094 -0.111 0.000 1.042 191 V CA 1.913 64.108 62.300 -0.176 0.000 1.006 191 V CB -0.802 30.845 31.823 -0.293 0.000 0.641 191 V HN 0.545 nan 8.190 nan 0.000 0.446 192 Q N 0.011 119.759 119.800 -0.087 0.000 2.226 192 Q HA -0.125 4.242 4.340 0.045 0.000 0.204 192 Q C 2.469 178.442 176.000 -0.044 0.000 0.975 192 Q CA 1.681 57.456 55.803 -0.047 0.000 0.866 192 Q CB -0.482 28.233 28.738 -0.039 0.000 0.915 192 Q HN 0.640 nan 8.270 nan 0.000 0.440 193 S N 0.975 116.642 115.700 -0.056 0.000 2.357 193 S HA -0.061 4.436 4.470 0.045 0.000 0.221 193 S C 2.044 176.613 174.600 -0.053 0.000 1.031 193 S CA 0.936 59.115 58.200 -0.035 0.000 0.982 193 S CB -0.176 63.013 63.200 -0.018 0.000 0.853 193 S HN 0.517 nan 8.310 nan 0.000 0.458 194 A N 1.836 124.556 122.820 -0.166 0.000 1.902 194 A HA -0.036 4.311 4.320 0.045 0.000 0.217 194 A C 2.001 179.457 177.584 -0.213 0.000 1.181 194 A CA 1.096 52.859 52.037 -0.457 0.000 0.623 194 A CB -0.632 17.907 19.000 -0.767 0.000 0.818 194 A HN 0.349 nan 8.150 nan 0.000 0.443 195 L N -0.464 120.701 121.223 -0.096 0.000 1.994 195 L HA -0.116 4.251 4.340 0.045 0.000 0.208 195 L C 2.552 179.436 176.870 0.023 0.000 1.071 195 L CA 2.110 56.946 54.840 -0.006 0.000 0.745 195 L CB -1.462 40.609 42.059 0.020 0.000 0.892 195 L HN 0.492 nan 8.230 nan 0.000 0.431 196 R N -0.473 120.034 120.500 0.012 0.000 2.091 196 R HA -0.171 4.197 4.340 0.045 0.000 0.238 196 R C 2.217 178.543 176.300 0.042 0.000 1.136 196 R CA 1.595 57.709 56.100 0.023 0.000 0.959 196 R CB -0.073 30.233 30.300 0.010 0.000 0.856 196 R HN 0.359 nan 8.270 nan 0.000 0.437 197 A N 0.882 123.738 122.820 0.059 0.000 1.898 197 A HA -0.133 4.214 4.320 0.045 0.000 0.216 197 A C 1.643 179.292 177.584 0.108 0.000 1.181 197 A CA 1.301 53.392 52.037 0.090 0.000 0.620 197 A CB -0.301 18.797 19.000 0.163 0.000 0.819 197 A HN 0.409 nan 8.150 nan 0.000 0.442 198 E N -1.045 119.245 120.200 0.150 0.000 2.516 198 E HA 0.142 4.519 4.350 0.045 0.000 0.199 198 E C 1.141 177.839 176.600 0.163 0.000 1.069 198 E CA 0.343 56.849 56.400 0.177 0.000 0.876 198 E CB -0.313 29.517 29.700 0.217 0.000 0.843 198 E HN 0.775 nan 8.360 nan 0.000 0.530 199 G N 1.451 110.314 108.800 0.105 0.000 2.168 199 G HA2 -0.306 3.681 3.960 0.045 0.000 0.263 199 G HA3 -0.306 3.681 3.960 0.045 0.000 0.263 199 G C 0.732 175.669 174.900 0.062 0.000 0.977 199 G CA 0.226 45.373 45.100 0.077 0.000 0.659 199 G HN 0.335 nan 8.290 nan 0.000 0.533 200 L N 1.679 122.943 121.223 0.067 0.000 2.713 200 L HA 0.275 4.643 4.340 0.045 0.000 0.245 200 L C 2.059 178.950 176.870 0.035 0.000 1.169 200 L CA 0.142 55.012 54.840 0.051 0.000 0.962 200 L CB -1.155 40.941 42.059 0.061 0.000 1.161 200 L HN 0.642 nan 8.230 nan 0.000 0.427 201 I N 0.000 120.589 120.570 0.032 0.000 2.984 201 I HA 0.000 4.197 4.170 0.045 0.000 0.288 201 I CA 0.000 61.313 61.300 0.022 0.000 1.566 201 I CB 0.000 38.010 38.000 0.016 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494