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 1inn_1_B DATA FIRST_RESID 7 DATA SEQUENCE VESFDLDHTK VKAPYVRLAG VKTTPKGDQI SKYDLRFLQP NQGAIDPAAI DATA SEQUENCE HTLEHLLAGY XRDHLEGVVD VSPXGCRTGX YXAVIGEPDE QGVXKAFEAA DATA SEQUENCE LKDTAGHDQP IPGVSELECG NYRDHDLAAA RQHARDVLDQ GLKVQETILL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.099 176.094 0.009 0.000 1.182 7 V CA 0.000 62.407 62.300 0.179 0.000 1.235 7 V CB 0.000 32.036 31.823 0.356 0.000 1.184 8 E N 1.168 121.335 120.200 -0.055 0.000 2.216 8 E HA 0.125 4.466 4.350 -0.015 0.000 0.192 8 E C 0.746 177.197 176.600 -0.249 0.000 0.988 8 E CA 1.056 57.378 56.400 -0.130 0.000 0.834 8 E CB 0.498 30.159 29.700 -0.065 0.000 0.772 8 E HN 0.511 nan 8.360 nan 0.000 0.479 9 S N 0.281 115.846 115.700 -0.224 0.000 2.609 9 S HA 0.334 4.795 4.470 -0.015 0.000 0.250 9 S C -1.071 173.469 174.600 -0.101 0.000 1.112 9 S CA -0.997 57.055 58.200 -0.248 0.000 1.102 9 S CB -0.129 63.015 63.200 -0.093 0.000 1.124 9 S HN 0.166 nan 8.310 nan 0.000 0.460 10 F N 2.180 122.133 119.950 0.006 0.000 2.553 10 F HA 0.221 4.739 4.527 -0.015 0.000 0.356 10 F C 1.134 176.945 175.800 0.019 0.000 1.142 10 F CA -0.781 57.220 58.000 0.003 0.000 1.322 10 F CB 0.058 39.050 39.000 -0.014 0.000 1.126 10 F HN 0.469 nan 8.300 nan 0.000 0.599 11 D N 2.436 122.967 120.400 0.217 0.000 2.470 11 D HA 0.217 4.848 4.640 -0.015 0.000 0.226 11 D C -0.574 175.804 176.300 0.131 0.000 1.196 11 D CA -0.147 53.938 54.000 0.141 0.000 0.979 11 D CB 0.040 40.900 40.800 0.099 0.000 1.059 11 D HN 0.281 nan 8.370 nan 0.000 0.515 12 L N 2.531 123.839 121.223 0.141 0.000 2.367 12 L HA 0.214 4.545 4.340 -0.015 0.000 0.275 12 L C -0.105 176.846 176.870 0.135 0.000 1.129 12 L CA -0.145 54.742 54.840 0.080 0.000 0.839 12 L CB 1.020 43.058 42.059 -0.036 0.000 1.133 12 L HN 0.157 nan 8.230 nan 0.000 0.453 13 D N 2.817 123.267 120.400 0.083 0.000 2.365 13 D HA 0.069 4.700 4.640 -0.015 0.000 0.237 13 D C 0.635 177.011 176.300 0.127 0.000 1.190 13 D CA -0.023 54.053 54.000 0.128 0.000 0.867 13 D CB 0.581 41.420 40.800 0.065 0.000 1.050 13 D HN 0.604 nan 8.370 nan 0.000 0.491 14 H N 1.132 120.239 119.070 0.061 0.000 2.545 14 H HA -0.042 4.506 4.556 -0.014 0.000 0.282 14 H C 1.877 177.248 175.328 0.073 0.000 1.020 14 H CA 1.541 57.636 56.048 0.079 0.000 1.243 14 H CB 0.188 29.997 29.762 0.077 0.000 1.377 14 H HN 0.417 nan 8.280 nan 0.000 0.581 15 T N -2.567 112.084 114.554 0.161 0.000 3.129 15 T HA 0.051 4.392 4.350 -0.015 0.000 0.251 15 T C 1.450 176.194 174.700 0.073 0.000 1.117 15 T CA 0.081 62.245 62.100 0.106 0.000 1.034 15 T CB 0.238 69.153 68.868 0.079 0.000 0.968 15 T HN 0.089 nan 8.240 nan 0.000 0.526 16 K N 1.444 121.879 120.400 0.058 0.000 2.367 16 K HA 0.282 4.593 4.320 -0.015 0.000 0.195 16 K C 1.160 177.765 176.600 0.008 0.000 1.060 16 K CA 0.251 56.553 56.287 0.026 0.000 1.022 16 K CB 0.512 33.017 32.500 0.007 0.000 0.894 16 K HN 0.538 nan 8.250 nan 0.000 0.540 17 V N 0.313 120.236 119.914 0.016 0.000 3.264 17 V HA 0.333 4.444 4.120 -0.015 0.000 0.304 17 V C -0.120 176.029 176.094 0.090 0.000 1.086 17 V CA -0.642 61.654 62.300 -0.008 0.000 1.090 17 V CB 0.642 32.473 31.823 0.013 0.000 1.112 17 V HN -0.050 nan 8.190 nan 0.000 0.472 18 K N 1.967 122.441 120.400 0.125 0.000 2.621 18 K HA 0.660 4.971 4.320 -0.015 0.000 0.233 18 K C -0.245 176.553 176.600 0.330 0.000 0.972 18 K CA -0.060 56.331 56.287 0.173 0.000 0.988 18 K CB 1.305 33.861 32.500 0.093 0.000 1.187 18 K HN 1.079 nan 8.250 nan 0.000 0.471 19 A N 4.415 127.410 122.820 0.291 0.000 2.386 19 A HA 0.485 4.796 4.320 -0.015 0.000 0.248 19 A C -1.964 175.695 177.584 0.125 0.000 1.082 19 A CA -0.845 51.307 52.037 0.191 0.000 0.789 19 A CB -0.228 18.820 19.000 0.080 0.000 1.025 19 A HN 0.372 nan 8.150 nan 0.000 0.490 20 P HA 0.544 nan 4.420 nan 0.000 0.284 20 P C -1.433 175.929 177.300 0.104 0.000 1.258 20 P CA 0.185 63.286 63.100 0.002 0.000 0.824 20 P CB 0.904 32.577 31.700 -0.045 0.000 1.038 21 Y N -1.331 119.034 120.300 0.107 0.000 2.788 21 Y HA 0.655 5.197 4.550 -0.015 0.000 0.335 21 Y C -1.930 174.044 175.900 0.122 0.000 1.287 21 Y CA -1.465 56.694 58.100 0.100 0.000 1.068 21 Y CB 0.229 38.730 38.460 0.069 0.000 1.340 21 Y HN 0.109 nan 8.280 nan 0.000 0.449 22 V N 2.322 122.516 119.914 0.466 0.000 2.540 22 V HA 0.720 4.831 4.120 -0.015 0.000 0.302 22 V C -0.736 175.586 176.094 0.380 0.000 1.035 22 V CA -0.750 61.740 62.300 0.317 0.000 0.873 22 V CB 1.710 33.631 31.823 0.163 0.000 0.992 22 V HN 0.825 nan 8.190 nan 0.000 0.428 23 R N 3.840 124.567 120.500 0.378 0.000 2.548 23 R HA 0.522 4.853 4.340 -0.015 0.000 0.280 23 R C -1.670 174.778 176.300 0.247 0.000 1.061 23 R CA -0.885 55.368 56.100 0.255 0.000 0.915 23 R CB 1.786 32.183 30.300 0.163 0.000 1.210 23 R HN 0.628 nan 8.270 nan 0.000 0.442 24 L N 4.456 125.794 121.223 0.190 0.000 2.500 24 L HA 0.267 4.598 4.340 -0.015 0.000 0.272 24 L C 0.593 177.485 176.870 0.038 0.000 1.149 24 L CA 0.789 55.615 54.840 -0.022 0.000 0.897 24 L CB 1.215 43.311 42.059 0.062 0.000 1.178 24 L HN 0.892 nan 8.230 nan 0.000 0.473 25 A N 3.781 126.475 122.820 -0.210 0.000 2.147 25 A HA 0.631 4.942 4.320 -0.015 0.000 0.211 25 A C 0.897 177.968 177.584 -0.855 0.000 1.160 25 A CA 0.725 52.596 52.037 -0.278 0.000 0.781 25 A CB -0.385 18.531 19.000 -0.140 0.000 0.842 25 A HN 0.966 nan 8.150 nan 0.000 0.475 26 G N -2.402 105.893 108.800 -0.842 0.000 2.325 26 G HA2 0.463 4.414 3.960 -0.015 0.000 0.297 26 G HA3 0.463 4.414 3.960 -0.015 0.000 0.297 26 G C -1.820 172.826 174.900 -0.424 0.000 1.448 26 G CA -0.015 44.525 45.100 -0.932 0.000 0.838 26 G HN 0.625 nan 8.290 nan 0.000 0.579 27 V N 0.268 120.035 119.914 -0.246 0.000 2.733 27 V HA 0.664 4.775 4.120 -0.015 0.000 0.306 27 V C -0.320 175.732 176.094 -0.070 0.000 1.084 27 V CA -0.926 61.302 62.300 -0.119 0.000 0.905 27 V CB 1.993 33.796 31.823 -0.033 0.000 1.010 27 V HN 0.860 nan 8.190 nan 0.000 0.424 28 K N 1.792 122.160 120.400 -0.054 0.000 2.292 28 K HA 0.674 4.985 4.320 -0.015 0.000 0.257 28 K C -0.586 176.007 176.600 -0.012 0.000 0.940 28 K CA -0.409 55.860 56.287 -0.029 0.000 0.811 28 K CB 1.830 34.314 32.500 -0.027 0.000 1.120 28 K HN 0.783 nan 8.250 nan 0.000 0.428 29 T N 2.501 117.053 114.554 -0.003 0.000 2.806 29 T HA 0.156 4.497 4.350 -0.015 0.000 0.290 29 T C 0.122 174.823 174.700 0.002 0.000 0.966 29 T CA -0.536 61.566 62.100 0.002 0.000 1.060 29 T CB 1.093 69.965 68.868 0.007 0.000 0.927 29 T HN 0.713 nan 8.240 nan 0.000 0.485 30 T N 1.257 115.814 114.554 0.004 0.000 2.874 30 T HA 0.327 4.668 4.350 -0.015 0.000 0.281 30 T C -1.719 172.984 174.700 0.005 0.000 0.994 30 T CA -1.894 60.209 62.100 0.004 0.000 1.015 30 T CB 0.672 69.544 68.868 0.006 0.000 1.028 30 T HN 0.136 nan 8.240 nan 0.000 0.523 31 P HA -0.046 nan 4.420 nan 0.000 0.217 31 P C 1.285 178.588 177.300 0.005 0.000 1.148 31 P CA 0.906 64.009 63.100 0.004 0.000 0.828 31 P CB 0.112 31.815 31.700 0.004 0.000 0.783 32 K N -2.065 118.338 120.400 0.006 0.000 2.426 32 K HA 0.201 4.512 4.320 -0.015 0.000 0.193 32 K C 1.422 178.027 176.600 0.007 0.000 1.028 32 K CA 0.912 57.203 56.287 0.006 0.000 1.047 32 K CB -0.383 32.121 32.500 0.007 0.000 0.821 32 K HN 0.235 nan 8.250 nan 0.000 0.513 33 G N 1.348 110.153 108.800 0.007 0.000 2.179 33 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.220 33 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.220 33 G C -0.084 174.822 174.900 0.010 0.000 0.990 33 G CA -0.138 44.967 45.100 0.008 0.000 0.646 33 G HN 0.247 nan 8.290 nan 0.000 0.517 34 D N 0.460 120.866 120.400 0.010 0.000 2.414 34 D HA 0.552 5.183 4.640 -0.015 0.000 0.251 34 D C 0.739 177.045 176.300 0.011 0.000 1.252 34 D CA 0.302 54.309 54.000 0.012 0.000 0.999 34 D CB 0.508 41.316 40.800 0.012 0.000 1.093 34 D HN 0.444 nan 8.370 nan 0.000 0.515 35 Q N -0.069 119.738 119.800 0.013 0.000 2.397 35 Q HA 0.512 4.843 4.340 -0.015 0.000 0.275 35 Q C -0.883 175.121 176.000 0.007 0.000 1.090 35 Q CA -0.768 55.040 55.803 0.008 0.000 0.809 35 Q CB 2.604 31.349 28.738 0.011 0.000 1.362 35 Q HN 0.257 nan 8.270 nan 0.000 0.431 36 I N 1.738 122.304 120.570 -0.007 0.000 2.382 36 I HA 0.347 4.508 4.170 -0.015 0.000 0.286 36 I C -0.429 175.657 176.117 -0.052 0.000 1.002 36 I CA -0.329 60.965 61.300 -0.011 0.000 1.135 36 I CB 1.456 39.452 38.000 -0.007 0.000 1.288 36 I HN 0.497 nan 8.210 nan 0.000 0.448 37 S N 6.353 122.014 115.700 -0.064 0.000 2.525 37 S HA 0.539 5.000 4.470 -0.015 0.000 0.290 37 S C -0.114 174.278 174.600 -0.347 0.000 1.152 37 S CA -0.801 57.269 58.200 -0.218 0.000 1.072 37 S CB 1.671 64.760 63.200 -0.185 0.000 1.027 37 S HN 0.387 nan 8.310 nan 0.000 0.500 38 K N 1.943 122.018 120.400 -0.541 0.000 2.221 38 K HA 0.542 4.853 4.320 -0.015 0.000 0.258 38 K C -1.561 174.573 176.600 -0.777 0.000 0.944 38 K CA -0.539 55.420 56.287 -0.546 0.000 0.823 38 K CB 1.392 33.694 32.500 -0.330 0.000 1.113 38 K HN 0.525 nan 8.250 nan 0.000 0.431 39 Y N 0.177 120.252 120.300 -0.374 0.000 2.499 39 Y HA 0.171 4.712 4.550 -0.016 0.000 0.347 39 Y C -0.410 175.354 175.900 -0.226 0.000 0.987 39 Y CA -1.106 56.855 58.100 -0.231 0.000 1.044 39 Y CB 1.770 40.114 38.460 -0.194 0.000 1.245 39 Y HN 0.542 nan 8.280 nan 0.000 0.461 40 D N 3.209 123.665 120.400 0.092 0.000 2.412 40 D HA 0.259 4.890 4.640 -0.015 0.000 0.224 40 D C -1.213 175.118 176.300 0.051 0.000 1.093 40 D CA -0.182 53.881 54.000 0.105 0.000 0.850 40 D CB 0.500 41.429 40.800 0.214 0.000 1.046 40 D HN 0.539 nan 8.370 nan 0.000 0.507 41 L N 4.113 125.283 121.223 -0.089 0.000 2.315 41 L HA 0.386 4.717 4.340 -0.015 0.000 0.278 41 L C 0.617 177.447 176.870 -0.067 0.000 1.088 41 L CA -0.747 53.929 54.840 -0.274 0.000 0.899 41 L CB 0.388 42.041 42.059 -0.676 0.000 1.277 41 L HN 0.078 nan 8.230 nan 0.000 0.431 42 R N 1.248 121.594 120.500 -0.257 0.000 2.248 42 R HA 0.246 4.577 4.340 -0.015 0.000 0.328 42 R C 0.367 176.659 176.300 -0.013 0.000 1.067 42 R CA 0.264 56.181 56.100 -0.304 0.000 0.924 42 R CB 0.446 30.036 30.300 -1.185 0.000 1.013 42 R HN 0.375 nan 8.270 nan 0.000 0.454 43 F N 2.397 122.304 119.950 -0.073 0.000 2.274 43 F HA 0.167 4.687 4.527 -0.012 0.000 0.288 43 F C 0.478 176.273 175.800 -0.007 0.000 1.069 43 F CA 0.181 58.186 58.000 0.009 0.000 1.343 43 F CB 0.390 39.403 39.000 0.022 0.000 1.089 43 F HN 0.191 nan 8.300 nan 0.000 0.517 44 L N 0.139 121.478 121.223 0.193 0.000 2.333 44 L HA 0.390 4.721 4.340 -0.015 0.000 0.269 44 L C -0.487 176.436 176.870 0.089 0.000 1.010 44 L CA -1.320 53.594 54.840 0.124 0.000 0.818 44 L CB 1.235 43.356 42.059 0.103 0.000 1.306 44 L HN -0.142 nan 8.230 nan 0.000 0.430 45 Q N 2.784 122.642 119.800 0.096 0.000 2.289 45 Q HA 0.166 4.497 4.340 -0.015 0.000 0.273 45 Q C -2.361 173.705 176.000 0.110 0.000 1.029 45 Q CA -1.124 54.744 55.803 0.109 0.000 0.896 45 Q CB 0.722 29.519 28.738 0.100 0.000 1.182 45 Q HN 0.134 nan 8.270 nan 0.000 0.385 46 P HA -0.133 nan 4.420 nan 0.000 0.260 46 P C -0.805 176.561 177.300 0.109 0.000 1.172 46 P CA 0.696 63.891 63.100 0.158 0.000 0.760 46 P CB 0.309 32.162 31.700 0.256 0.000 0.773 47 N N 1.846 120.592 118.700 0.077 0.000 2.747 47 N HA -0.171 4.560 4.740 -0.015 0.000 0.249 47 N C -0.121 175.417 175.510 0.048 0.000 1.107 47 N CA 0.685 53.765 53.050 0.050 0.000 0.707 47 N CB -0.846 37.666 38.487 0.042 0.000 1.054 47 N HN 0.571 nan 8.380 nan 0.000 0.555 48 Q N -0.556 119.277 119.800 0.054 0.000 2.112 48 Q HA 0.448 4.779 4.340 -0.015 0.000 0.222 48 Q C 1.074 177.103 176.000 0.049 0.000 0.798 48 Q CA 0.603 56.437 55.803 0.051 0.000 1.060 48 Q CB 1.297 30.071 28.738 0.060 0.000 1.184 48 Q HN 0.533 nan 8.270 nan 0.000 0.475 49 G N 0.113 108.940 108.800 0.044 0.000 2.326 49 G HA2 0.424 4.375 3.960 -0.015 0.000 0.413 49 G HA3 0.424 4.375 3.960 -0.015 0.000 0.413 49 G C -1.773 173.146 174.900 0.033 0.000 1.444 49 G CA -0.351 44.774 45.100 0.042 0.000 1.002 49 G HN 0.275 nan 8.290 nan 0.000 0.649 50 A N -0.229 122.602 122.820 0.019 0.000 2.527 50 A HA 0.887 5.198 4.320 -0.015 0.000 0.293 50 A C -0.263 177.299 177.584 -0.037 0.000 1.117 50 A CA -0.771 51.257 52.037 -0.015 0.000 0.723 50 A CB 1.186 20.172 19.000 -0.022 0.000 1.313 50 A HN 1.197 nan 8.150 nan 0.000 0.411 51 I N 1.372 121.865 120.570 -0.129 0.000 2.441 51 I HA 0.107 4.268 4.170 -0.015 0.000 0.287 51 I C 0.270 176.327 176.117 -0.100 0.000 1.049 51 I CA -0.112 61.055 61.300 -0.221 0.000 1.381 51 I CB 0.926 38.651 38.000 -0.459 0.000 1.409 51 I HN 0.807 nan 8.210 nan 0.000 0.523 52 D N 7.838 128.229 120.400 -0.016 0.000 2.472 52 D HA -0.001 4.630 4.640 -0.015 0.000 0.237 52 D C -1.653 174.628 176.300 -0.032 0.000 1.141 52 D CA -0.827 53.171 54.000 -0.003 0.000 0.875 52 D CB 1.038 41.861 40.800 0.039 0.000 1.192 52 D HN 0.239 nan 8.370 nan 0.000 0.450 53 P HA -0.170 nan 4.420 nan 0.000 0.216 53 P C 0.686 177.962 177.300 -0.039 0.000 1.150 53 P CA 1.773 64.841 63.100 -0.054 0.000 0.843 53 P CB 0.066 31.728 31.700 -0.064 0.000 0.787 54 A N -0.225 122.580 122.820 -0.025 0.000 1.897 54 A HA -0.026 4.285 4.320 -0.015 0.000 0.215 54 A C 2.303 179.885 177.584 -0.003 0.000 1.181 54 A CA 1.812 53.835 52.037 -0.023 0.000 0.620 54 A CB -1.523 17.469 19.000 -0.013 0.000 0.821 54 A HN 0.185 nan 8.150 nan 0.000 0.443 55 A N -0.401 122.432 122.820 0.023 0.000 1.933 55 A HA -0.052 4.259 4.320 -0.015 0.000 0.218 55 A C 2.137 179.725 177.584 0.008 0.000 1.175 55 A CA 1.471 53.542 52.037 0.055 0.000 0.628 55 A CB -0.486 18.590 19.000 0.126 0.000 0.814 55 A HN 0.524 nan 8.150 nan 0.000 0.444 56 I N -1.631 118.912 120.570 -0.045 0.000 2.617 56 I HA -0.182 3.979 4.170 -0.015 0.000 0.256 56 I C 2.326 178.460 176.117 0.029 0.000 1.167 56 I CA 1.172 62.423 61.300 -0.082 0.000 1.469 56 I CB -0.240 37.676 38.000 -0.139 0.000 1.098 56 I HN 0.621 nan 8.210 nan 0.000 0.436 57 H N -0.223 118.790 119.070 -0.094 0.000 2.357 57 H HA -0.160 4.388 4.556 -0.013 0.000 0.301 57 H C 2.000 177.331 175.328 0.004 0.000 1.082 57 H CA 1.736 57.724 56.048 -0.100 0.000 1.342 57 H CB 0.314 29.888 29.762 -0.314 0.000 1.389 57 H HN 0.215 nan 8.280 nan 0.000 0.511 58 T N 1.181 115.746 114.554 0.018 0.000 2.821 58 T HA -0.091 4.250 4.350 -0.015 0.000 0.267 58 T C 2.220 176.982 174.700 0.103 0.000 1.046 58 T CA 0.833 62.985 62.100 0.086 0.000 1.139 58 T CB -0.152 68.785 68.868 0.115 0.000 0.871 58 T HN 0.244 nan 8.240 nan 0.000 0.454 59 L N 0.788 122.070 121.223 0.098 0.000 2.083 59 L HA -0.111 4.220 4.340 -0.015 0.000 0.209 59 L C 2.828 179.786 176.870 0.147 0.000 1.083 59 L CA 1.426 56.337 54.840 0.118 0.000 0.752 59 L CB -0.435 41.645 42.059 0.036 0.000 0.899 59 L HN 0.368 nan 8.230 nan 0.000 0.433 60 E N -0.466 119.828 120.200 0.157 0.000 2.051 60 E HA -0.250 4.091 4.350 -0.015 0.000 0.192 60 E C 2.102 178.812 176.600 0.183 0.000 0.991 60 E CA 1.264 57.769 56.400 0.175 0.000 0.799 60 E CB -0.085 29.744 29.700 0.215 0.000 0.748 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 H N 0.263 119.367 119.070 0.058 0.000 2.319 61 H HA -0.133 4.414 4.556 -0.015 0.000 0.299 61 H C 2.454 177.732 175.328 -0.083 0.000 1.092 61 H CA 1.511 57.554 56.048 -0.007 0.000 1.302 61 H CB 0.057 29.793 29.762 -0.042 0.000 1.373 61 H HN 0.232 nan 8.280 nan 0.000 0.497 62 L N 0.349 121.598 121.223 0.044 0.000 2.027 62 L HA -0.172 4.159 4.340 -0.015 0.000 0.206 62 L C 2.591 179.454 176.870 -0.011 0.000 1.074 62 L CA 0.769 55.553 54.840 -0.094 0.000 0.745 62 L CB -0.332 41.729 42.059 0.004 0.000 0.898 62 L HN 0.195 nan 8.230 nan 0.000 0.433 63 L N -0.441 120.873 121.223 0.152 0.000 2.201 63 L HA -0.122 4.209 4.340 -0.015 0.000 0.212 63 L C 2.851 179.799 176.870 0.130 0.000 1.105 63 L CA 0.717 55.691 54.840 0.225 0.000 0.775 63 L CB -0.694 41.532 42.059 0.277 0.000 0.913 63 L HN 0.227 nan 8.230 nan 0.000 0.440 64 A N 0.485 123.338 122.820 0.055 0.000 1.908 64 A HA -0.152 4.159 4.320 -0.015 0.000 0.218 64 A C 2.373 179.949 177.584 -0.013 0.000 1.181 64 A CA 1.985 54.032 52.037 0.016 0.000 0.627 64 A CB -1.068 17.914 19.000 -0.030 0.000 0.818 64 A HN 0.438 nan 8.150 nan 0.000 0.445 65 G N -1.813 106.935 108.800 -0.085 0.000 2.417 65 G HA2 0.144 4.095 3.960 -0.015 0.000 0.212 65 G HA3 0.144 4.095 3.960 -0.015 0.000 0.212 65 G C 0.839 175.713 174.900 -0.043 0.000 1.187 65 G CA 0.263 45.284 45.100 -0.133 0.000 0.804 65 G HN 0.518 nan 8.290 nan 0.000 0.534 69 D N 0.531 120.896 120.400 -0.059 0.000 2.269 69 D HA -0.036 4.595 4.640 -0.015 0.000 0.208 69 D C 1.122 177.193 176.300 -0.382 0.000 0.963 69 D CA 1.169 55.030 54.000 -0.232 0.000 0.864 69 D CB 0.163 40.761 40.800 -0.337 0.000 0.936 69 D HN 0.375 nan 8.370 nan 0.000 0.505 70 H N -1.182 117.932 119.070 0.073 0.000 2.893 70 H HA 0.292 4.839 4.556 -0.015 0.000 0.270 70 H C -0.043 175.302 175.328 0.030 0.000 1.095 70 H CA -0.194 55.883 56.048 0.047 0.000 1.186 70 H CB 1.521 31.312 29.762 0.049 0.000 1.562 70 H HN 0.028 nan 8.280 nan 0.000 0.536 71 L N 1.498 122.782 121.223 0.102 0.000 2.493 71 L HA 0.304 4.635 4.340 -0.015 0.000 0.265 71 L C -0.596 176.294 176.870 0.035 0.000 0.954 71 L CA -0.549 54.327 54.840 0.059 0.000 0.844 71 L CB 2.497 44.581 42.059 0.042 0.000 1.302 71 L HN -0.076 nan 8.230 nan 0.000 0.405 72 E N 2.581 122.797 120.200 0.027 0.000 2.314 72 E HA 0.558 4.899 4.350 -0.015 0.000 0.262 72 E C 0.567 177.182 176.600 0.024 0.000 1.093 72 E CA 0.049 56.462 56.400 0.022 0.000 0.908 72 E CB 0.851 30.564 29.700 0.021 0.000 1.091 72 E HN 0.956 nan 8.360 nan 0.000 0.425 73 G N 0.544 109.358 108.800 0.023 0.000 2.153 73 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.252 73 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.252 73 G C 0.219 175.137 174.900 0.031 0.000 0.994 73 G CA 0.141 45.257 45.100 0.027 0.000 0.698 73 G HN 0.328 nan 8.290 nan 0.000 0.521 74 V N 0.524 120.455 119.914 0.028 0.000 2.529 74 V HA 0.205 4.316 4.120 -0.015 0.000 0.292 74 V C 1.745 177.858 176.094 0.032 0.000 1.028 74 V CA 0.477 62.795 62.300 0.030 0.000 1.074 74 V CB 1.457 33.297 31.823 0.028 0.000 0.958 74 V HN 0.149 nan 8.190 nan 0.000 0.481 75 V N 3.427 123.365 119.914 0.039 0.000 2.685 75 V HA 0.151 4.262 4.120 -0.015 0.000 0.244 75 V C 0.473 176.598 176.094 0.053 0.000 1.054 75 V CA 1.217 63.542 62.300 0.043 0.000 1.076 75 V CB 0.100 31.953 31.823 0.049 0.000 0.725 75 V HN 1.064 nan 8.190 nan 0.000 0.467 76 D N -2.117 118.324 120.400 0.068 0.000 2.706 76 D HA 0.418 5.049 4.640 -0.015 0.000 0.227 76 D C -1.645 174.714 176.300 0.098 0.000 1.233 76 D CA -0.188 53.865 54.000 0.088 0.000 0.768 76 D CB 2.246 43.122 40.800 0.127 0.000 1.490 76 D HN -0.165 nan 8.370 nan 0.000 0.458 77 V N 2.383 122.352 119.914 0.092 0.000 2.447 77 V HA 0.720 4.831 4.120 -0.015 0.000 0.292 77 V C -0.550 175.610 176.094 0.110 0.000 1.021 77 V CA -0.414 61.942 62.300 0.093 0.000 0.850 77 V CB 1.388 33.254 31.823 0.073 0.000 1.005 77 V HN 0.609 nan 8.190 nan 0.000 0.426 78 S N 5.642 121.434 115.700 0.152 0.000 2.595 78 S HA 0.732 5.193 4.470 -0.015 0.000 0.281 78 S C -2.666 171.990 174.600 0.094 0.000 1.117 78 S CA -0.908 57.359 58.200 0.111 0.000 0.873 78 S CB 2.856 66.109 63.200 0.088 0.000 1.108 78 S HN 0.633 nan 8.310 nan 0.000 0.477 82 C N 0.761 120.049 119.300 -0.019 0.000 2.522 82 C HA 0.507 4.958 4.460 -0.015 0.000 0.271 82 C C 1.721 176.697 174.990 -0.024 0.000 1.425 82 C CA 0.308 59.318 59.018 -0.013 0.000 1.751 82 C CB -1.213 26.537 27.740 0.015 0.000 1.775 82 C HN 0.517 nan 8.230 nan 0.000 0.557 83 R N 0.472 120.946 120.500 -0.044 0.000 3.641 83 R HA -0.167 4.164 4.340 -0.015 0.000 0.286 83 R C 0.785 177.025 176.300 -0.100 0.000 1.153 83 R CA 1.115 57.164 56.100 -0.084 0.000 0.775 83 R CB -2.567 27.683 30.300 -0.084 0.000 1.215 83 R HN 0.899 nan 8.270 nan 0.000 0.474 84 T N -3.767 110.755 114.554 -0.055 0.000 3.044 84 T HA 0.471 4.812 4.350 -0.015 0.000 0.260 84 T C 0.747 175.436 174.700 -0.019 0.000 1.019 84 T CA 0.269 62.351 62.100 -0.029 0.000 0.921 84 T CB 1.452 70.342 68.868 0.037 0.000 1.053 84 T HN 0.541 nan 8.240 nan 0.000 0.533 90 V N 2.862 122.810 119.914 0.058 0.000 2.789 90 V HA 0.497 4.608 4.120 -0.015 0.000 0.311 90 V C -0.141 175.992 176.094 0.065 0.000 1.073 90 V CA -0.497 61.853 62.300 0.083 0.000 0.921 90 V CB 2.049 33.964 31.823 0.153 0.000 1.009 90 V HN 0.786 nan 8.190 nan 0.000 0.426 91 I N 3.933 124.533 120.570 0.049 0.000 2.379 91 I HA 0.652 4.813 4.170 -0.015 0.000 0.290 91 I C 0.835 176.980 176.117 0.047 0.000 1.063 91 I CA 0.761 62.084 61.300 0.039 0.000 1.351 91 I CB 0.734 38.751 38.000 0.030 0.000 1.410 91 I HN 0.911 nan 8.210 nan 0.000 0.505 92 G N 4.489 113.317 108.800 0.047 0.000 2.345 92 G HA2 0.092 4.043 3.960 -0.015 0.000 0.310 92 G HA3 0.092 4.043 3.960 -0.015 0.000 0.310 92 G C -1.289 173.646 174.900 0.059 0.000 1.476 92 G CA -1.075 44.056 45.100 0.053 0.000 0.978 92 G HN 0.456 nan 8.290 nan 0.000 0.656 93 E N 0.458 120.691 120.200 0.055 0.000 2.422 93 E HA 0.437 4.778 4.350 -0.015 0.000 0.260 93 E C -2.135 174.520 176.600 0.090 0.000 1.108 93 E CA -0.852 55.582 56.400 0.056 0.000 0.943 93 E CB 0.078 29.806 29.700 0.047 0.000 0.961 93 E HN 0.343 nan 8.360 nan 0.000 0.443 94 P HA 0.039 nan 4.420 nan 0.000 0.265 94 P C -0.691 176.709 177.300 0.167 0.000 1.193 94 P CA 0.479 63.662 63.100 0.138 0.000 0.765 94 P CB 0.376 32.126 31.700 0.083 0.000 0.823 95 D N 2.099 122.651 120.400 0.254 0.000 2.978 95 D HA 0.036 4.667 4.640 -0.015 0.000 0.268 95 D C 0.631 176.994 176.300 0.104 0.000 1.252 95 D CA -0.162 53.920 54.000 0.136 0.000 0.771 95 D CB 0.004 40.850 40.800 0.078 0.000 1.361 95 D HN 0.172 nan 8.370 nan 0.000 0.558 96 E N 0.025 120.329 120.200 0.173 0.000 2.097 96 E HA -0.285 4.056 4.350 -0.015 0.000 0.196 96 E C 1.330 177.950 176.600 0.032 0.000 1.000 96 E CA 1.124 57.603 56.400 0.133 0.000 0.804 96 E CB 0.304 30.107 29.700 0.171 0.000 0.740 96 E HN 0.286 nan 8.360 nan 0.000 0.454 97 Q N 0.355 120.176 119.800 0.035 0.000 2.046 97 Q HA -0.097 4.234 4.340 -0.015 0.000 0.200 97 Q C 2.131 178.128 176.000 -0.005 0.000 0.975 97 Q CA 1.975 57.788 55.803 0.017 0.000 0.836 97 Q CB -0.677 28.073 28.738 0.019 0.000 0.896 97 Q HN 0.275 nan 8.270 nan 0.000 0.428 98 G N -0.114 108.679 108.800 -0.012 0.000 2.422 98 G HA2 -0.093 3.858 3.960 -0.015 0.000 0.218 98 G HA3 -0.093 3.858 3.960 -0.015 0.000 0.218 98 G C 0.623 175.486 174.900 -0.061 0.000 1.146 98 G CA 0.747 45.832 45.100 -0.025 0.000 0.769 98 G HN 0.253 nan 8.290 nan 0.000 0.547 102 A N 1.250 124.066 122.820 -0.008 0.000 1.898 102 A HA -0.109 4.202 4.320 -0.015 0.000 0.216 102 A C 1.918 179.544 177.584 0.070 0.000 1.181 102 A CA 1.582 53.633 52.037 0.022 0.000 0.620 102 A CB -0.580 18.458 19.000 0.063 0.000 0.819 102 A HN 0.215 nan 8.150 nan 0.000 0.442 103 F N 0.983 120.881 119.950 -0.086 0.000 2.134 103 F HA -0.112 4.406 4.527 -0.016 0.000 0.299 103 F C 2.110 177.844 175.800 -0.109 0.000 1.097 103 F CA 1.762 59.718 58.000 -0.074 0.000 1.264 103 F CB -0.570 38.378 39.000 -0.086 0.000 1.001 103 F HN 0.487 nan 8.300 nan 0.000 0.479 104 E N 0.033 120.132 120.200 -0.169 0.000 2.051 104 E HA -0.201 4.140 4.350 -0.015 0.000 0.192 104 E C 2.306 178.736 176.600 -0.285 0.000 0.991 104 E CA 1.197 57.421 56.400 -0.293 0.000 0.799 104 E CB -0.335 29.251 29.700 -0.189 0.000 0.748 104 E HN 0.392 nan 8.360 nan 0.000 0.449 105 A N 1.182 123.818 122.820 -0.306 0.000 1.902 105 A HA -0.109 4.202 4.320 -0.015 0.000 0.217 105 A C 2.403 179.745 177.584 -0.402 0.000 1.181 105 A CA 1.899 53.645 52.037 -0.485 0.000 0.623 105 A CB -0.816 17.612 19.000 -0.953 0.000 0.818 105 A HN 0.427 nan 8.150 nan 0.000 0.443 106 A N -0.537 122.165 122.820 -0.196 0.000 1.969 106 A HA 0.018 4.329 4.320 -0.015 0.000 0.218 106 A C 2.131 179.679 177.584 -0.061 0.000 1.169 106 A CA 1.383 53.454 52.037 0.056 0.000 0.635 106 A CB -0.515 18.667 19.000 0.304 0.000 0.810 106 A HN 0.472 nan 8.150 nan 0.000 0.445 107 L N -0.924 120.190 121.223 -0.182 0.000 2.156 107 L HA -0.151 4.180 4.340 -0.015 0.000 0.208 107 L C 2.496 179.259 176.870 -0.178 0.000 1.095 107 L CA 1.364 56.073 54.840 -0.218 0.000 0.770 107 L CB -0.304 41.477 42.059 -0.463 0.000 0.914 107 L HN 0.344 nan 8.230 nan 0.000 0.439 108 K N -0.242 120.033 120.400 -0.208 0.000 2.097 108 K HA -0.148 4.163 4.320 -0.015 0.000 0.205 108 K C 1.638 178.127 176.600 -0.186 0.000 1.050 108 K CA 1.270 57.453 56.287 -0.172 0.000 0.938 108 K CB -0.107 32.291 32.500 -0.170 0.000 0.718 108 K HN 0.226 nan 8.250 nan 0.000 0.442 109 D N 0.213 120.428 120.400 -0.308 0.000 2.117 109 D HA -0.111 4.520 4.640 -0.015 0.000 0.197 109 D C 1.829 177.891 176.300 -0.397 0.000 0.987 109 D CA 1.308 54.965 54.000 -0.573 0.000 0.829 109 D CB -0.323 39.644 40.800 -1.388 0.000 0.961 109 D HN 0.126 nan 8.370 nan 0.000 0.460 110 T N 0.593 115.036 114.554 -0.184 0.000 2.777 110 T HA -0.070 4.271 4.350 -0.015 0.000 0.266 110 T C 2.030 176.800 174.700 0.118 0.000 1.040 110 T CA 1.395 63.574 62.100 0.132 0.000 1.141 110 T CB -0.271 68.712 68.868 0.192 0.000 0.868 110 T HN 0.183 nan 8.240 nan 0.000 0.444 111 A N 1.197 124.037 122.820 0.032 0.000 1.933 111 A HA 0.129 4.440 4.320 -0.015 0.000 0.218 111 A C 2.349 179.959 177.584 0.043 0.000 1.175 111 A CA 1.645 53.701 52.037 0.032 0.000 0.628 111 A CB -0.944 18.045 19.000 -0.018 0.000 0.814 111 A HN 0.520 nan 8.150 nan 0.000 0.444 112 G N -2.188 106.627 108.800 0.025 0.000 3.284 112 G HA2 0.206 4.157 3.960 -0.015 0.000 0.236 112 G HA3 0.206 4.157 3.960 -0.015 0.000 0.236 112 G C 0.254 175.196 174.900 0.069 0.000 1.158 112 G CA 0.048 45.163 45.100 0.025 0.000 0.774 112 G HN 0.679 nan 8.290 nan 0.000 0.545 113 H N 1.387 120.494 119.070 0.061 0.000 3.157 113 H HA 0.242 4.790 4.556 -0.014 0.000 0.260 113 H C 0.518 175.894 175.328 0.079 0.000 1.232 113 H CA -0.155 55.964 56.048 0.119 0.000 1.488 113 H CB 0.648 30.543 29.762 0.221 0.000 1.548 113 H HN 0.246 nan 8.280 nan 0.000 0.487 114 D N 1.935 122.263 120.400 -0.120 0.000 2.402 114 D HA 0.038 4.669 4.640 -0.015 0.000 0.216 114 D C -0.092 176.139 176.300 -0.116 0.000 1.128 114 D CA -0.281 53.685 54.000 -0.057 0.000 0.833 114 D CB 0.253 41.033 40.800 -0.033 0.000 0.971 114 D HN 0.463 nan 8.370 nan 0.000 0.503 115 Q N 0.421 120.025 119.800 -0.327 0.000 2.169 115 Q HA 0.559 4.890 4.340 -0.015 0.000 0.234 115 Q C -2.448 173.560 176.000 0.013 0.000 0.980 115 Q CA -1.957 53.728 55.803 -0.197 0.000 0.941 115 Q CB 0.210 28.787 28.738 -0.268 0.000 1.199 115 Q HN -0.061 nan 8.270 nan 0.000 0.496 116 P HA -0.015 nan 4.420 nan 0.000 0.268 116 P C -0.773 176.644 177.300 0.194 0.000 1.208 116 P CA 0.125 63.280 63.100 0.091 0.000 0.777 116 P CB 0.383 32.102 31.700 0.031 0.000 0.875 117 I N 3.606 124.209 120.570 0.055 0.000 2.587 117 I HA 0.075 4.236 4.170 -0.015 0.000 0.284 117 I C -1.792 174.292 176.117 -0.054 0.000 1.134 117 I CA -1.672 59.589 61.300 -0.065 0.000 1.410 117 I CB -0.056 37.777 38.000 -0.278 0.000 1.392 117 I HN 0.218 nan 8.210 nan 0.000 0.545 118 P HA 0.089 nan 4.420 nan 0.000 0.269 118 P C 0.733 178.077 177.300 0.072 0.000 1.209 118 P CA 0.138 63.242 63.100 0.007 0.000 0.776 118 P CB 0.629 32.311 31.700 -0.030 0.000 0.876 119 G N 0.788 109.614 108.800 0.045 0.000 2.179 119 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.257 119 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.257 119 G C -0.051 174.938 174.900 0.148 0.000 1.010 119 G CA -0.081 45.070 45.100 0.084 0.000 0.736 119 G HN 0.508 nan 8.290 nan 0.000 0.513 120 V N 1.636 121.553 119.914 0.006 0.000 2.320 120 V HA 0.708 4.819 4.120 -0.015 0.000 0.265 120 V C 0.488 176.560 176.094 -0.038 0.000 1.048 120 V CA 0.402 62.666 62.300 -0.060 0.000 0.865 120 V CB 0.635 32.265 31.823 -0.321 0.000 1.043 120 V HN 1.309 nan 8.190 nan 0.000 0.474 121 S N 1.947 117.637 115.700 -0.016 0.000 2.627 121 S HA 0.285 4.746 4.470 -0.015 0.000 0.268 121 S C 0.488 174.945 174.600 -0.238 0.000 1.130 121 S CA -0.285 57.768 58.200 -0.245 0.000 0.819 121 S CB 1.553 64.653 63.200 -0.167 0.000 1.100 121 S HN 0.577 nan 8.310 nan 0.000 0.465 122 E N 0.077 119.955 120.200 -0.536 0.000 2.204 122 E HA -0.073 4.268 4.350 -0.015 0.000 0.195 122 E C 1.208 177.802 176.600 -0.011 0.000 0.990 122 E CA 1.172 57.462 56.400 -0.183 0.000 0.821 122 E CB -0.270 29.292 29.700 -0.230 0.000 0.750 122 E HN 0.667 nan 8.360 nan 0.000 0.477 123 L N 0.040 121.230 121.223 -0.054 0.000 2.209 123 L HA -0.034 4.297 4.340 -0.015 0.000 0.207 123 L C 1.770 178.651 176.870 0.019 0.000 1.094 123 L CA 1.011 55.844 54.840 -0.011 0.000 0.790 123 L CB -0.001 42.040 42.059 -0.030 0.000 0.932 123 L HN 0.082 nan 8.230 nan 0.000 0.447 124 E N -1.859 118.360 120.200 0.031 0.000 2.489 124 E HA 0.066 4.407 4.350 -0.015 0.000 0.204 124 E C 0.024 176.693 176.600 0.115 0.000 1.006 124 E CA -0.176 56.256 56.400 0.053 0.000 0.936 124 E CB 0.874 30.594 29.700 0.033 0.000 1.002 124 E HN 0.265 nan 8.360 nan 0.000 0.488 125 C N -0.584 118.828 119.300 0.187 0.000 2.698 125 C HA 0.618 5.069 4.460 -0.015 0.000 0.309 125 C C 1.651 176.812 174.990 0.285 0.000 1.186 125 C CA -0.455 58.746 59.018 0.306 0.000 1.474 125 C CB 0.911 28.931 27.740 0.467 0.000 2.020 125 C HN 0.456 nan 8.230 nan 0.000 0.474 126 G N 2.706 111.650 108.800 0.241 0.000 2.744 126 G HA2 0.058 4.009 3.960 -0.015 0.000 0.211 126 G HA3 0.058 4.009 3.960 -0.015 0.000 0.211 126 G C 0.473 175.450 174.900 0.127 0.000 1.143 126 G CA 0.529 45.720 45.100 0.152 0.000 0.788 126 G HN 0.772 nan 8.290 nan 0.000 0.534 127 N N -0.840 117.981 118.700 0.202 0.000 2.732 127 N HA 0.044 4.775 4.740 -0.015 0.000 0.230 127 N C 0.613 176.246 175.510 0.205 0.000 1.487 127 N CA -0.778 52.325 53.050 0.089 0.000 0.765 127 N CB -0.161 38.301 38.487 -0.040 0.000 1.384 127 N HN 0.254 nan 8.380 nan 0.000 0.530 128 Y N 0.197 120.621 120.300 0.207 0.000 2.569 128 Y HA 0.133 4.677 4.550 -0.009 0.000 0.293 128 Y C 1.343 177.363 175.900 0.199 0.000 1.144 128 Y CA 0.907 59.138 58.100 0.219 0.000 1.321 128 Y CB -0.029 38.505 38.460 0.123 0.000 0.982 128 Y HN 0.076 nan 8.280 nan 0.000 0.558 129 R N 0.134 120.448 120.500 -0.310 0.000 2.297 129 R HA 0.002 4.333 4.340 -0.015 0.000 0.197 129 R C -0.139 176.143 176.300 -0.031 0.000 0.943 129 R CA 0.764 56.752 56.100 -0.186 0.000 1.038 129 R CB -0.019 30.084 30.300 -0.328 0.000 0.957 129 R HN 0.267 nan 8.270 nan 0.000 0.484 130 D N 0.948 121.341 120.400 -0.011 0.000 2.622 130 D HA 0.102 4.733 4.640 -0.015 0.000 0.262 130 D C -0.789 175.406 176.300 -0.175 0.000 1.189 130 D CA -0.045 53.930 54.000 -0.042 0.000 0.985 130 D CB -0.017 40.755 40.800 -0.047 0.000 0.994 130 D HN 0.080 nan 8.370 nan 0.000 0.513 131 H N 0.628 119.685 119.070 -0.021 0.000 2.946 131 H HA 0.426 4.975 4.556 -0.012 0.000 0.365 131 H C -1.152 174.152 175.328 -0.040 0.000 1.197 131 H CA -0.730 55.264 56.048 -0.090 0.000 1.131 131 H CB 2.251 31.900 29.762 -0.189 0.000 1.849 131 H HN 0.187 nan 8.280 nan 0.000 0.555 132 D N 2.306 122.769 120.400 0.105 0.000 2.445 132 D HA 0.000 4.631 4.640 -0.015 0.000 0.236 132 D C 0.394 176.741 176.300 0.077 0.000 1.315 132 D CA -0.412 53.633 54.000 0.075 0.000 0.924 132 D CB 0.830 41.667 40.800 0.061 0.000 1.447 132 D HN 0.260 nan 8.370 nan 0.000 0.532 133 L N 3.743 125.006 121.223 0.066 0.000 2.017 133 L HA 0.043 4.374 4.340 -0.015 0.000 0.208 133 L C 2.162 179.079 176.870 0.078 0.000 1.073 133 L CA 2.663 57.545 54.840 0.070 0.000 0.745 133 L CB -0.603 41.499 42.059 0.072 0.000 0.894 133 L HN 0.409 nan 8.230 nan 0.000 0.432 134 A N -0.383 122.473 122.820 0.061 0.000 1.892 134 A HA -0.195 4.116 4.320 -0.015 0.000 0.218 134 A C 2.456 180.065 177.584 0.041 0.000 1.188 134 A CA 2.286 54.351 52.037 0.047 0.000 0.631 134 A CB -1.314 17.705 19.000 0.031 0.000 0.822 134 A HN 0.600 nan 8.150 nan 0.000 0.447 135 A N -0.461 122.389 122.820 0.050 0.000 1.930 135 A HA 0.207 4.518 4.320 -0.015 0.000 0.217 135 A C 2.502 180.168 177.584 0.137 0.000 1.175 135 A CA 2.027 54.093 52.037 0.048 0.000 0.627 135 A CB -0.973 18.080 19.000 0.089 0.000 0.815 135 A HN 1.072 nan 8.150 nan 0.000 0.443 136 A N -0.029 122.891 122.820 0.167 0.000 1.877 136 A HA -0.162 4.149 4.320 -0.015 0.000 0.216 136 A C 2.240 179.944 177.584 0.201 0.000 1.186 136 A CA 1.531 53.695 52.037 0.211 0.000 0.620 136 A CB -0.477 18.611 19.000 0.147 0.000 0.822 136 A HN 0.543 nan 8.150 nan 0.000 0.443 137 R N -1.210 119.372 120.500 0.136 0.000 2.081 137 R HA -0.176 4.155 4.340 -0.015 0.000 0.235 137 R C 2.466 178.815 176.300 0.081 0.000 1.131 137 R CA 1.652 57.820 56.100 0.114 0.000 0.960 137 R CB -0.257 30.099 30.300 0.094 0.000 0.856 137 R HN 0.588 nan 8.270 nan 0.000 0.436 138 Q N -0.160 119.661 119.800 0.035 0.000 2.167 138 Q HA -0.134 4.197 4.340 -0.015 0.000 0.202 138 Q C 1.723 177.708 176.000 -0.025 0.000 0.970 138 Q CA 1.541 57.326 55.803 -0.028 0.000 0.855 138 Q CB -0.100 28.580 28.738 -0.098 0.000 0.911 138 Q HN 0.433 nan 8.270 nan 0.000 0.438 139 H N -0.835 118.306 119.070 0.118 0.000 2.389 139 H HA 0.024 4.571 4.556 -0.015 0.000 0.299 139 H C 1.655 177.105 175.328 0.204 0.000 1.081 139 H CA 1.403 57.567 56.048 0.194 0.000 1.345 139 H CB -0.126 29.787 29.762 0.250 0.000 1.393 139 H HN 0.419 nan 8.280 nan 0.000 0.520 140 A N 0.853 123.838 122.820 0.276 0.000 1.898 140 A HA -0.167 4.144 4.320 -0.015 0.000 0.216 140 A C 2.507 180.076 177.584 -0.025 0.000 1.181 140 A CA 1.495 53.587 52.037 0.092 0.000 0.620 140 A CB -0.396 18.657 19.000 0.089 0.000 0.819 140 A HN 0.269 nan 8.150 nan 0.000 0.442 141 R N -0.174 120.329 120.500 0.005 0.000 2.096 141 R HA -0.131 4.200 4.340 -0.015 0.000 0.235 141 R C 1.404 177.684 176.300 -0.034 0.000 1.127 141 R CA 1.728 57.811 56.100 -0.028 0.000 0.968 141 R CB -0.235 30.055 30.300 -0.016 0.000 0.861 141 R HN 0.473 nan 8.270 nan 0.000 0.440 142 D N -0.453 119.944 120.400 -0.005 0.000 2.117 142 D HA -0.136 4.495 4.640 -0.015 0.000 0.197 142 D C 1.878 178.163 176.300 -0.024 0.000 0.987 142 D CA 1.219 55.221 54.000 0.004 0.000 0.829 142 D CB -0.190 40.641 40.800 0.053 0.000 0.961 142 D HN 0.091 nan 8.370 nan 0.000 0.460 143 V N 1.159 121.031 119.914 -0.069 0.000 2.295 143 V HA -0.206 3.905 4.120 -0.015 0.000 0.246 143 V C 2.657 178.648 176.094 -0.172 0.000 1.049 143 V CA 1.123 63.322 62.300 -0.170 0.000 1.024 143 V CB -0.469 31.106 31.823 -0.413 0.000 0.648 143 V HN 0.178 nan 8.190 nan 0.000 0.447 144 L N -0.266 120.850 121.223 -0.177 0.000 2.083 144 L HA -0.180 4.151 4.340 -0.015 0.000 0.209 144 L C 2.387 179.200 176.870 -0.095 0.000 1.083 144 L CA 1.516 56.264 54.840 -0.153 0.000 0.752 144 L CB -0.773 41.199 42.059 -0.147 0.000 0.899 144 L HN 0.347 nan 8.230 nan 0.000 0.433 145 D N -0.194 120.164 120.400 -0.070 0.000 2.117 145 D HA -0.195 4.436 4.640 -0.015 0.000 0.197 145 D C 2.291 178.570 176.300 -0.036 0.000 0.987 145 D CA 1.222 55.195 54.000 -0.045 0.000 0.829 145 D CB -0.130 40.652 40.800 -0.030 0.000 0.961 145 D HN 0.414 nan 8.370 nan 0.000 0.460 146 Q N -0.193 119.586 119.800 -0.035 0.000 2.119 146 Q HA 0.162 4.493 4.340 -0.015 0.000 0.201 146 Q C 0.677 176.663 176.000 -0.023 0.000 0.972 146 Q CA 0.931 56.722 55.803 -0.019 0.000 0.847 146 Q CB 0.222 28.955 28.738 -0.007 0.000 0.903 146 Q HN 0.282 nan 8.270 nan 0.000 0.433 147 G N 0.314 109.085 108.800 -0.048 0.000 3.209 147 G HA2 -0.172 3.779 3.960 -0.015 0.000 0.686 147 G HA3 -0.172 3.779 3.960 -0.015 0.000 0.686 147 G C -0.880 174.003 174.900 -0.028 0.000 1.065 147 G CA -0.840 44.233 45.100 -0.045 0.000 0.812 147 G HN 0.096 nan 8.290 nan 0.000 0.573 148 L N 1.983 123.182 121.223 -0.041 0.000 2.456 148 L HA 0.800 5.131 4.340 -0.015 0.000 0.257 148 L C 0.955 177.851 176.870 0.045 0.000 1.162 148 L CA -0.271 54.574 54.840 0.008 0.000 0.808 148 L CB 1.264 43.317 42.059 -0.010 0.000 1.136 148 L HN 0.901 nan 8.230 nan 0.000 0.466 149 K N -0.321 120.137 120.400 0.098 0.000 2.575 149 K HA 0.509 4.820 4.320 -0.015 0.000 0.279 149 K C -1.756 174.917 176.600 0.122 0.000 0.969 149 K CA -0.937 55.402 56.287 0.087 0.000 0.868 149 K CB 1.747 34.291 32.500 0.072 0.000 1.457 149 K HN 0.172 nan 8.250 nan 0.000 0.426 150 V N 2.231 122.191 119.914 0.077 0.000 2.408 150 V HA 0.109 4.220 4.120 -0.015 0.000 0.267 150 V C -0.190 175.909 176.094 0.009 0.000 1.047 150 V CA -0.158 62.186 62.300 0.073 0.000 0.937 150 V CB 0.799 32.654 31.823 0.054 0.000 0.999 150 V HN 0.757 nan 8.190 nan 0.000 0.472 151 Q N 4.455 124.217 119.800 -0.062 0.000 2.267 151 Q HA 0.338 4.669 4.340 -0.015 0.000 0.255 151 Q C -0.312 175.565 176.000 -0.206 0.000 0.923 151 Q CA -0.242 55.397 55.803 -0.274 0.000 0.925 151 Q CB 1.105 29.290 28.738 -0.923 0.000 1.195 151 Q HN 0.778 nan 8.270 nan 0.000 0.417 152 E N 1.565 121.667 120.200 -0.163 0.000 2.373 152 E HA 0.292 4.633 4.350 -0.015 0.000 0.263 152 E C -0.599 175.915 176.600 -0.143 0.000 1.073 152 E CA -0.322 56.006 56.400 -0.121 0.000 0.894 152 E CB 0.700 30.342 29.700 -0.095 0.000 1.008 152 E HN 0.478 nan 8.360 nan 0.000 0.420 153 T N 2.579 117.061 114.554 -0.119 0.000 2.749 153 T HA 0.262 4.603 4.350 -0.015 0.000 0.295 153 T C -0.109 174.528 174.700 -0.104 0.000 0.936 153 T CA -0.464 61.577 62.100 -0.098 0.000 1.060 153 T CB 0.078 68.897 68.868 -0.082 0.000 0.904 153 T HN 0.211 nan 8.240 nan 0.000 0.500 154 I N 5.253 125.777 120.570 -0.076 0.000 2.307 154 I HA 0.295 4.456 4.170 -0.015 0.000 0.289 154 I C 0.341 176.443 176.117 -0.025 0.000 1.021 154 I CA -0.744 60.523 61.300 -0.055 0.000 1.224 154 I CB 0.597 38.571 38.000 -0.044 0.000 1.376 154 I HN 0.485 nan 8.210 nan 0.000 0.470 155 L N 6.110 127.317 121.223 -0.026 0.000 2.417 155 L HA 0.340 4.671 4.340 -0.015 0.000 0.268 155 L C 0.683 177.564 176.870 0.017 0.000 1.158 155 L CA -0.466 54.377 54.840 0.004 0.000 0.819 155 L CB 0.684 42.736 42.059 -0.011 0.000 1.112 155 L HN 0.361 nan 8.230 nan 0.000 0.458 156 L N 0.000 121.246 121.223 0.039 0.000 2.949 156 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 156 L CA 0.000 54.864 54.840 0.039 0.000 0.813 156 L CB 0.000 42.092 42.059 0.055 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502