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 1n18_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 T N -1.911 112.672 114.554 0.048 0.000 3.001 2 T HA 0.400 4.750 4.350 -0.000 0.000 0.251 2 T C 0.447 175.208 174.700 0.101 0.000 1.040 2 T CA 0.649 62.792 62.100 0.070 0.000 0.985 2 T CB -0.148 68.760 68.868 0.067 0.000 1.011 2 T HN 0.596 nan 8.240 nan 0.000 0.509 3 K N 0.427 120.881 120.400 0.091 0.000 2.469 3 K HA 0.806 5.126 4.320 -0.000 0.000 0.254 3 K C -1.424 175.229 176.600 0.087 0.000 0.939 3 K CA -0.875 55.483 56.287 0.118 0.000 0.812 3 K CB 2.645 35.216 32.500 0.118 0.000 1.301 3 K HN 0.236 nan 8.250 nan 0.000 0.433 4 A N 0.976 123.870 122.820 0.123 0.000 2.593 4 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 4 A C -1.779 175.912 177.584 0.178 0.000 1.126 4 A CA -0.707 51.390 52.037 0.101 0.000 0.695 4 A CB 2.020 21.015 19.000 -0.009 0.000 1.290 4 A HN 0.403 nan 8.150 nan 0.000 0.414 5 V N -0.997 119.005 119.914 0.147 0.000 3.120 5 V HA 0.844 4.964 4.120 -0.000 0.000 0.303 5 V C -1.191 174.975 176.094 0.120 0.000 1.238 5 V CA 0.266 62.635 62.300 0.116 0.000 1.008 5 V CB 2.024 33.849 31.823 0.002 0.000 1.064 5 V HN 2.353 nan 8.190 nan 0.000 0.434 6 A N 4.457 127.344 122.820 0.111 0.000 2.381 6 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 6 A C -1.392 176.205 177.584 0.022 0.000 1.049 6 A CA -0.467 51.619 52.037 0.082 0.000 0.715 6 A CB 1.951 21.048 19.000 0.161 0.000 1.222 6 A HN 1.143 nan 8.150 nan 0.000 0.428 7 V N 4.063 123.979 119.914 0.004 0.000 2.333 7 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 7 V C -0.048 176.041 176.094 -0.009 0.000 1.028 7 V CA -0.176 62.118 62.300 -0.010 0.000 0.851 7 V CB 0.823 32.638 31.823 -0.014 0.000 1.000 7 V HN 0.734 nan 8.190 nan 0.000 0.456 8 L N 6.273 127.491 121.223 -0.008 0.000 2.319 8 L HA 0.529 4.869 4.340 -0.000 0.000 0.280 8 L C 0.177 177.034 176.870 -0.021 0.000 1.099 8 L CA -0.024 54.809 54.840 -0.011 0.000 0.828 8 L CB 0.496 42.557 42.059 0.004 0.000 1.150 8 L HN 0.582 nan 8.230 nan 0.000 0.442 9 K N 1.961 122.344 120.400 -0.027 0.000 2.508 9 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 9 K C -0.394 176.185 176.600 -0.034 0.000 0.949 9 K CA -0.774 55.496 56.287 -0.028 0.000 0.834 9 K CB 2.714 35.200 32.500 -0.023 0.000 1.365 9 K HN 0.704 nan 8.250 nan 0.000 0.437 10 G N -0.144 108.638 108.800 -0.031 0.000 2.749 10 G HA2 0.170 4.130 3.960 -0.000 0.000 0.300 10 G HA3 0.170 4.130 3.960 -0.000 0.000 0.300 10 G C -0.729 174.157 174.900 -0.023 0.000 1.352 10 G CA -0.450 44.630 45.100 -0.032 0.000 0.789 10 G HN 0.512 nan 8.290 nan 0.000 0.509 11 D N -0.360 120.028 120.400 -0.020 0.000 2.348 11 D HA 0.134 4.774 4.640 -0.000 0.000 0.211 11 D C 1.501 177.794 176.300 -0.012 0.000 0.998 11 D CA 0.904 54.895 54.000 -0.014 0.000 0.873 11 D CB 0.748 41.542 40.800 -0.010 0.000 0.925 11 D HN 0.404 nan 8.370 nan 0.000 0.524 12 G N 1.251 110.042 108.800 -0.015 0.000 2.782 12 G HA2 0.264 4.224 3.960 -0.000 0.000 0.201 12 G HA3 0.264 4.224 3.960 -0.000 0.000 0.201 12 G C -1.583 173.307 174.900 -0.017 0.000 1.374 12 G CA -0.435 44.657 45.100 -0.013 0.000 1.039 12 G HN -0.080 nan 8.290 nan 0.000 0.576 13 P HA 0.164 nan 4.420 nan 0.000 0.255 13 P C 0.003 177.283 177.300 -0.033 0.000 1.248 13 P CA -0.002 63.085 63.100 -0.022 0.000 0.807 13 P CB 0.372 32.061 31.700 -0.018 0.000 1.150 14 V N 2.803 122.692 119.914 -0.041 0.000 2.508 14 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 14 V C 0.454 176.520 176.094 -0.045 0.000 1.041 14 V CA 0.305 62.572 62.300 -0.056 0.000 1.016 14 V CB 0.231 32.009 31.823 -0.074 0.000 0.984 14 V HN 0.331 nan 8.190 nan 0.000 0.478 15 Q N 3.936 123.710 119.800 -0.044 0.000 2.578 15 Q HA 0.809 5.149 4.340 -0.000 0.000 0.284 15 Q C -0.597 175.382 176.000 -0.035 0.000 0.960 15 Q CA -0.750 55.032 55.803 -0.034 0.000 0.809 15 Q CB 2.466 31.187 28.738 -0.028 0.000 1.462 15 Q HN 0.868 nan 8.270 nan 0.000 0.392 16 G N 0.437 109.219 108.800 -0.029 0.000 2.349 16 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 16 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 16 G C -1.884 172.995 174.900 -0.034 0.000 1.380 16 G CA -0.855 44.225 45.100 -0.033 0.000 0.811 16 G HN 0.571 nan 8.290 nan 0.000 0.519 17 I N 0.815 121.353 120.570 -0.053 0.000 2.466 17 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 17 I C -0.833 175.200 176.117 -0.140 0.000 1.026 17 I CA -0.851 60.403 61.300 -0.076 0.000 1.078 17 I CB 1.965 39.920 38.000 -0.074 0.000 1.249 17 I HN 0.177 nan 8.210 nan 0.000 0.429 18 I N 5.696 126.168 120.570 -0.164 0.000 2.406 18 I HA 0.374 4.543 4.170 -0.000 0.000 0.290 18 I C -0.351 175.462 176.117 -0.507 0.000 0.999 18 I CA -0.599 60.510 61.300 -0.319 0.000 1.124 18 I CB 1.545 39.432 38.000 -0.187 0.000 1.289 18 I HN 0.540 nan 8.210 nan 0.000 0.441 19 N N 5.864 124.034 118.700 -0.882 0.000 2.466 19 N HA 0.596 5.336 4.740 -0.000 0.000 0.294 19 N C -1.203 173.645 175.510 -1.103 0.000 1.129 19 N CA -0.259 52.186 53.050 -1.007 0.000 0.931 19 N CB 2.200 39.715 38.487 -1.621 0.000 1.193 19 N HN 0.247 nan 8.380 nan 0.000 0.500 20 F N 0.086 119.799 119.950 -0.394 0.000 2.540 20 F HA 0.357 4.884 4.527 -0.000 0.000 0.317 20 F C 0.313 176.156 175.800 0.071 0.000 1.104 20 F CA -0.710 57.235 58.000 -0.092 0.000 0.913 20 F CB 2.232 41.212 39.000 -0.034 0.000 1.170 20 F HN 0.321 nan 8.300 nan 0.000 0.450 21 E N 2.459 122.919 120.200 0.433 0.000 2.291 21 E HA 0.271 4.621 4.350 -0.000 0.000 0.276 21 E C -1.760 174.997 176.600 0.262 0.000 0.896 21 E CA -0.676 55.942 56.400 0.363 0.000 0.774 21 E CB 1.945 31.925 29.700 0.468 0.000 1.227 21 E HN 0.710 nan 8.360 nan 0.000 0.413 22 Q N 4.804 124.714 119.800 0.183 0.000 2.397 22 Q HA 0.266 4.606 4.340 -0.000 0.000 0.260 22 Q C -0.120 175.939 176.000 0.098 0.000 1.002 22 Q CA -0.375 55.508 55.803 0.134 0.000 0.716 22 Q CB 1.074 29.882 28.738 0.118 0.000 1.258 22 Q HN 0.551 nan 8.270 nan 0.000 0.477 23 K N 1.324 121.774 120.400 0.083 0.000 2.057 23 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 23 K C 0.006 176.635 176.600 0.049 0.000 1.049 23 K CA 1.081 57.404 56.287 0.060 0.000 0.931 23 K CB 0.336 32.864 32.500 0.046 0.000 0.714 23 K HN 0.513 nan 8.250 nan 0.000 0.440 24 E N -0.557 119.672 120.200 0.049 0.000 2.256 24 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 24 E C 0.260 176.885 176.600 0.041 0.000 0.892 24 E CA -0.276 56.148 56.400 0.039 0.000 0.775 24 E CB 1.968 31.688 29.700 0.032 0.000 1.207 24 E HN -0.142 nan 8.360 nan 0.000 0.420 25 S N 1.492 117.212 115.700 0.033 0.000 2.402 25 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 25 S C 1.249 175.867 174.600 0.031 0.000 1.030 25 S CA 1.555 59.772 58.200 0.030 0.000 1.003 25 S CB -0.125 63.087 63.200 0.019 0.000 0.813 25 S HN 0.544 nan 8.310 nan 0.000 0.477 26 N N 1.138 119.855 118.700 0.029 0.000 2.254 26 N HA 0.111 4.850 4.740 -0.000 0.000 0.190 26 N C 0.687 176.221 175.510 0.039 0.000 1.107 26 N CA 0.231 53.298 53.050 0.029 0.000 0.869 26 N CB -0.223 38.277 38.487 0.021 0.000 0.983 26 N HN 0.289 nan 8.380 nan 0.000 0.487 27 G N 1.822 110.649 108.800 0.045 0.000 2.580 27 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 27 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 27 G C -2.474 172.466 174.900 0.067 0.000 1.212 27 G CA -0.967 44.163 45.100 0.051 0.000 0.939 27 G HN 0.082 nan 8.290 nan 0.000 0.513 28 P HA 0.246 nan 4.420 nan 0.000 0.274 28 P C -0.616 176.752 177.300 0.114 0.000 1.246 28 P CA -0.283 62.869 63.100 0.087 0.000 0.795 28 P CB 1.378 33.123 31.700 0.075 0.000 1.006 29 V N 2.181 122.183 119.914 0.146 0.000 2.435 29 V HA 0.276 4.396 4.120 -0.000 0.000 0.290 29 V C 0.640 176.871 176.094 0.227 0.000 1.030 29 V CA -0.550 61.871 62.300 0.202 0.000 0.881 29 V CB 1.182 33.150 31.823 0.241 0.000 0.983 29 V HN 0.440 nan 8.190 nan 0.000 0.445 30 K N 3.252 123.811 120.400 0.265 0.000 2.183 30 K HA 0.685 5.005 4.320 -0.000 0.000 0.274 30 K C -1.157 175.679 176.600 0.393 0.000 1.009 30 K CA -0.493 55.967 56.287 0.289 0.000 0.888 30 K CB 1.927 34.567 32.500 0.233 0.000 1.078 30 K HN 0.462 nan 8.250 nan 0.000 0.459 31 V N 3.783 123.872 119.914 0.292 0.000 2.487 31 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 31 V C -1.025 175.186 176.094 0.196 0.000 1.028 31 V CA -0.829 61.503 62.300 0.053 0.000 0.860 31 V CB 0.586 32.416 31.823 0.012 0.000 0.991 31 V HN 0.956 nan 8.190 nan 0.000 0.427 32 W N 3.384 124.574 121.300 -0.184 0.000 3.146 32 W HA 0.913 5.573 4.660 -0.000 0.000 0.319 32 W C -0.246 176.197 176.519 -0.128 0.000 1.258 32 W CA -0.086 57.183 57.345 -0.126 0.000 1.189 32 W CB 1.145 30.557 29.460 -0.080 0.000 1.412 32 W HN 1.032 nan 8.180 nan 0.000 0.567 33 G N 0.427 109.199 108.800 -0.047 0.000 2.344 33 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 33 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 33 G C -1.694 173.178 174.900 -0.047 0.000 1.281 33 G CA -0.246 44.777 45.100 -0.129 0.000 0.877 33 G HN 1.155 nan 8.290 nan 0.000 0.494 34 S N -0.886 114.777 115.700 -0.063 0.000 2.548 34 S HA 0.770 5.240 4.470 -0.000 0.000 0.276 34 S C -1.049 173.515 174.600 -0.061 0.000 1.129 34 S CA -0.655 57.515 58.200 -0.051 0.000 0.931 34 S CB 0.933 64.120 63.200 -0.023 0.000 1.068 34 S HN 0.708 nan 8.310 nan 0.000 0.480 35 I N 4.573 125.100 120.570 -0.072 0.000 2.498 35 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 35 I C -0.245 175.830 176.117 -0.070 0.000 1.032 35 I CA -0.805 60.453 61.300 -0.071 0.000 1.073 35 I CB 2.173 40.120 38.000 -0.089 0.000 1.251 35 I HN 0.636 nan 8.210 nan 0.000 0.426 36 K N 2.884 123.248 120.400 -0.060 0.000 2.313 36 K HA 0.831 5.150 4.320 -0.000 0.000 0.235 36 K C 0.554 177.116 176.600 -0.062 0.000 1.035 36 K CA -0.485 55.770 56.287 -0.054 0.000 0.868 36 K CB 1.832 34.311 32.500 -0.036 0.000 1.232 36 K HN 0.732 nan 8.250 nan 0.000 0.459 37 G N 0.175 108.944 108.800 -0.052 0.000 2.136 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 37 G C -0.375 174.481 174.900 -0.073 0.000 0.989 37 G CA 0.276 45.346 45.100 -0.050 0.000 0.682 37 G HN 0.350 nan 8.290 nan 0.000 0.522 38 L N 1.485 122.646 121.223 -0.104 0.000 2.322 38 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 38 L C 1.395 178.261 176.870 -0.007 0.000 1.036 38 L CA -0.482 54.252 54.840 -0.177 0.000 0.807 38 L CB 1.506 43.330 42.059 -0.393 0.000 1.226 38 L HN 0.328 nan 8.230 nan 0.000 0.433 39 T N -1.294 113.330 114.554 0.118 0.000 2.932 39 T HA 0.058 4.408 4.350 -0.000 0.000 0.312 39 T C 0.101 174.946 174.700 0.243 0.000 1.071 39 T CA -0.661 61.547 62.100 0.180 0.000 1.128 39 T CB 0.790 69.771 68.868 0.188 0.000 0.984 39 T HN 0.648 nan 8.240 nan 0.000 0.549 40 E N 1.091 121.362 120.200 0.117 0.000 2.452 40 E HA 0.399 4.748 4.350 -0.000 0.000 0.261 40 E C 0.850 177.489 176.600 0.063 0.000 0.987 40 E CA 0.899 57.349 56.400 0.084 0.000 0.926 40 E CB -0.488 29.236 29.700 0.041 0.000 0.934 40 E HN 1.142 nan 8.360 nan 0.000 0.452 41 G N 2.379 111.208 108.800 0.049 0.000 2.352 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.324 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.324 41 G C -0.915 173.955 174.900 -0.049 0.000 1.249 41 G CA -0.561 44.527 45.100 -0.019 0.000 1.053 41 G HN 0.559 nan 8.290 nan 0.000 0.492 42 L N 1.233 122.374 121.223 -0.137 0.000 2.417 42 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 42 L C 0.270 176.924 176.870 -0.359 0.000 1.158 42 L CA -0.517 54.244 54.840 -0.131 0.000 0.819 42 L CB 0.891 42.908 42.059 -0.070 0.000 1.112 42 L HN 0.567 nan 8.230 nan 0.000 0.458 43 H N 1.236 120.326 119.070 0.033 0.000 2.877 43 H HA 0.199 4.755 4.556 -0.000 0.000 0.347 43 H C -0.079 175.307 175.328 0.097 0.000 1.042 43 H CA -0.671 55.420 56.048 0.073 0.000 1.276 43 H CB 1.938 31.734 29.762 0.058 0.000 1.681 43 H HN 0.765 nan 8.280 nan 0.000 0.521 44 G N 1.647 110.584 108.800 0.229 0.000 2.391 44 G HA2 0.146 4.106 3.960 -0.000 0.000 0.234 44 G HA3 0.146 4.106 3.960 -0.000 0.000 0.234 44 G C -0.893 174.056 174.900 0.082 0.000 1.284 44 G CA 0.212 45.375 45.100 0.105 0.000 0.873 44 G HN 0.375 nan 8.290 nan 0.000 0.549 45 F N 2.676 122.324 119.950 -0.504 0.000 2.745 45 F HA 0.487 5.014 4.527 -0.000 0.000 0.343 45 F C -0.415 175.137 175.800 -0.412 0.000 1.196 45 F CA -0.932 56.887 58.000 -0.302 0.000 1.021 45 F CB 1.093 40.039 39.000 -0.091 0.000 1.297 45 F HN 0.655 nan 8.300 nan 0.000 0.486 46 H N 2.356 121.403 119.070 -0.038 0.000 2.985 46 H HA 0.692 5.248 4.556 -0.000 0.000 0.360 46 H C -1.351 173.928 175.328 -0.082 0.000 1.221 46 H CA -1.397 54.573 56.048 -0.130 0.000 1.121 46 H CB 1.913 31.462 29.762 -0.354 0.000 1.854 46 H HN 0.182 nan 8.280 nan 0.000 0.551 47 V N 2.508 122.462 119.914 0.066 0.000 2.364 47 V HA 0.135 4.255 4.120 -0.000 0.000 0.272 47 V C -0.022 176.140 176.094 0.113 0.000 1.036 47 V CA -0.409 61.931 62.300 0.067 0.000 0.880 47 V CB 0.266 32.112 31.823 0.037 0.000 0.991 47 V HN 0.707 nan 8.190 nan 0.000 0.460 48 H N 2.839 121.905 119.070 -0.005 0.000 2.483 48 H HA 0.213 4.769 4.556 -0.000 0.000 0.338 48 H C 0.885 176.138 175.328 -0.125 0.000 1.152 48 H CA -0.367 55.687 56.048 0.011 0.000 1.264 48 H CB 2.177 31.969 29.762 0.051 0.000 1.510 48 H HN 0.754 nan 8.280 nan 0.000 0.530 49 E N 2.124 122.239 120.200 -0.142 0.000 2.065 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 49 E C -0.422 175.841 176.600 -0.561 0.000 1.016 49 E CA 1.351 57.465 56.400 -0.477 0.000 0.818 49 E CB 0.171 29.353 29.700 -0.863 0.000 0.749 49 E HN 0.258 nan 8.360 nan 0.000 0.453 50 F N -0.701 119.254 119.950 0.008 0.000 2.421 50 F HA 0.411 4.938 4.527 -0.000 0.000 0.337 50 F C 0.996 176.773 175.800 -0.039 0.000 1.105 50 F CA -0.666 57.317 58.000 -0.027 0.000 1.049 50 F CB 1.670 40.667 39.000 -0.004 0.000 1.139 50 F HN -0.097 nan 8.300 nan 0.000 0.479 51 G N 1.228 110.104 108.800 0.127 0.000 3.741 51 G HA2 0.102 4.062 3.960 -0.000 0.000 0.263 51 G HA3 0.102 4.062 3.960 -0.000 0.000 0.263 51 G C -0.782 174.147 174.900 0.049 0.000 1.175 51 G CA -0.164 44.960 45.100 0.040 0.000 1.642 51 G HN 0.510 nan 8.290 nan 0.000 0.644 52 D N 0.143 120.592 120.400 0.083 0.000 2.441 52 D HA 0.094 4.734 4.640 -0.000 0.000 0.231 52 D C 0.256 176.570 176.300 0.024 0.000 1.073 52 D CA -0.573 53.451 54.000 0.040 0.000 0.850 52 D CB 0.496 41.313 40.800 0.029 0.000 1.062 52 D HN 0.236 nan 8.370 nan 0.000 0.524 53 N N 2.505 121.207 118.700 0.003 0.000 2.279 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.226 53 N C 1.125 176.630 175.510 -0.009 0.000 1.126 53 N CA 0.103 53.150 53.050 -0.005 0.000 0.846 53 N CB 0.476 38.955 38.487 -0.012 0.000 1.050 53 N HN 0.428 nan 8.380 nan 0.000 0.502 54 T N -2.374 112.174 114.554 -0.010 0.000 2.788 54 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 54 T C 1.092 175.785 174.700 -0.011 0.000 1.044 54 T CA 0.955 63.046 62.100 -0.014 0.000 1.139 54 T CB -0.065 68.790 68.868 -0.021 0.000 0.867 54 T HN 0.157 nan 8.240 nan 0.000 0.454 55 A N 0.774 123.590 122.820 -0.007 0.000 3.201 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.312 55 A C 1.151 178.732 177.584 -0.005 0.000 1.011 55 A CA -0.060 51.974 52.037 -0.005 0.000 0.987 55 A CB -0.732 18.267 19.000 -0.001 0.000 1.060 55 A HN 1.178 nan 8.150 nan 0.000 0.505 56 G N -0.430 108.364 108.800 -0.010 0.000 2.564 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 56 G C 1.036 175.922 174.900 -0.023 0.000 1.242 56 G CA 0.186 45.276 45.100 -0.017 0.000 0.951 56 G HN 0.952 nan 8.290 nan 0.000 0.564 57 c N 0.379 118.956 118.600 -0.039 0.000 2.539 57 c HA 0.229 4.799 4.570 -0.000 0.000 0.268 57 c C 3.048 177.109 174.090 -0.047 0.000 1.395 57 c CA 1.541 57.829 56.329 -0.069 0.000 1.757 57 c CB -1.380 41.062 42.510 -0.113 0.000 1.851 57 c HN 0.816 nan 8.230 nan 0.000 0.545 58 T N 1.604 116.152 114.554 -0.010 0.000 2.867 58 T HA -0.128 4.221 4.350 -0.000 0.000 0.268 58 T C 1.854 176.586 174.700 0.053 0.000 1.057 58 T CA 1.924 64.038 62.100 0.024 0.000 1.136 58 T CB -0.288 68.595 68.868 0.025 0.000 0.874 58 T HN 0.750 nan 8.240 nan 0.000 0.466 59 S N 1.156 116.882 115.700 0.044 0.000 2.607 59 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 59 S C 1.999 176.687 174.600 0.146 0.000 0.969 59 S CA 0.301 58.543 58.200 0.071 0.000 0.927 59 S CB -0.246 62.970 63.200 0.028 0.000 0.772 59 S HN 0.465 nan 8.310 nan 0.000 0.533 60 A N 1.325 124.222 122.820 0.128 0.000 2.206 60 A HA 0.530 4.850 4.320 -0.000 0.000 0.211 60 A C 1.551 179.309 177.584 0.290 0.000 1.158 60 A CA 0.518 52.659 52.037 0.174 0.000 0.761 60 A CB -1.185 17.829 19.000 0.023 0.000 0.801 60 A HN 1.354 nan 8.150 nan 0.000 0.473 61 G N -0.593 108.399 108.800 0.319 0.000 2.642 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 61 G C -2.433 172.630 174.900 0.272 0.000 1.338 61 G CA -0.215 45.072 45.100 0.312 0.000 0.883 61 G HN 0.477 nan 8.290 nan 0.000 0.570 62 P HA 0.268 nan 4.420 nan 0.000 0.293 62 P C -0.122 177.080 177.300 -0.164 0.000 1.304 62 P CA -0.430 62.647 63.100 -0.038 0.000 0.767 62 P CB 0.348 31.962 31.700 -0.143 0.000 1.247 63 H N -1.057 117.714 119.070 -0.498 0.000 2.815 63 H HA 0.061 4.617 4.556 -0.000 0.000 0.350 63 H C 0.130 175.268 175.328 -0.316 0.000 1.080 63 H CA -0.561 55.173 56.048 -0.523 0.000 1.433 63 H CB 0.017 29.536 29.762 -0.404 0.000 1.432 63 H HN 0.351 nan 8.280 nan 0.000 0.592 64 F N 3.360 123.183 119.950 -0.211 0.000 2.571 64 F HA -0.100 4.426 4.527 -0.000 0.000 0.390 64 F C 0.341 176.024 175.800 -0.195 0.000 1.043 64 F CA -0.124 57.751 58.000 -0.207 0.000 1.164 64 F CB 0.144 39.055 39.000 -0.149 0.000 1.049 64 F HN 0.545 nan 8.300 nan 0.000 0.552 65 N N 8.395 126.883 118.700 -0.354 0.000 2.711 65 N HA 0.245 4.985 4.740 -0.000 0.000 0.263 65 N C -1.966 173.337 175.510 -0.345 0.000 1.667 65 N CA -1.631 51.178 53.050 -0.402 0.000 0.785 65 N CB 0.546 38.789 38.487 -0.406 0.000 1.231 65 N HN 0.262 nan 8.380 nan 0.000 0.503 66 P HA -0.074 nan 4.420 nan 0.000 0.220 66 P C 0.807 178.022 177.300 -0.141 0.000 1.148 66 P CA 0.789 63.735 63.100 -0.257 0.000 0.803 66 P CB 0.532 32.066 31.700 -0.277 0.000 0.782 67 L N -0.765 120.352 121.223 -0.176 0.000 2.612 67 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 67 L C 0.461 177.298 176.870 -0.055 0.000 1.140 67 L CA -0.039 54.751 54.840 -0.083 0.000 0.896 67 L CB -0.769 41.236 42.059 -0.089 0.000 1.065 67 L HN -0.138 nan 8.230 nan 0.000 0.447 68 S N 0.872 116.534 115.700 -0.063 0.000 3.550 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.372 68 S C 0.486 175.088 174.600 0.004 0.000 0.966 68 S CA 0.727 58.910 58.200 -0.028 0.000 1.229 68 S CB -1.056 62.132 63.200 -0.020 0.000 0.917 68 S HN 0.517 nan 8.310 nan 0.000 0.496 69 R N 0.299 120.821 120.500 0.036 0.000 2.810 69 R HA 0.535 4.875 4.340 -0.000 0.000 0.245 69 R C 0.114 176.458 176.300 0.073 0.000 1.168 69 R CA -1.101 55.015 56.100 0.028 0.000 1.096 69 R CB 0.533 30.821 30.300 -0.021 0.000 1.259 69 R HN -0.001 nan 8.270 nan 0.000 0.518 70 K N 0.965 121.345 120.400 -0.034 0.000 2.107 70 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 70 K C -0.159 176.192 176.600 -0.414 0.000 1.012 70 K CA -0.389 55.846 56.287 -0.086 0.000 0.920 70 K CB 0.528 32.990 32.500 -0.063 0.000 1.033 70 K HN 0.505 nan 8.250 nan 0.000 0.478 71 H N -0.925 117.777 119.070 -0.613 0.000 2.790 71 H HA 0.371 4.927 4.556 -0.000 0.000 0.358 71 H C 0.201 175.320 175.328 -0.349 0.000 1.103 71 H CA 1.138 56.718 56.048 -0.781 0.000 1.426 71 H CB 0.579 30.109 29.762 -0.388 0.000 1.424 71 H HN 0.689 nan 8.280 nan 0.000 0.599 72 G N 1.544 109.809 108.800 -0.893 0.000 2.682 72 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 72 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 72 G C -0.560 174.066 174.900 -0.455 0.000 1.341 72 G CA -0.505 44.307 45.100 -0.480 0.000 0.784 72 G HN 0.884 nan 8.290 nan 0.000 0.497 73 G N -0.650 108.030 108.800 -0.200 0.000 2.477 73 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 73 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 73 G C -0.825 174.028 174.900 -0.078 0.000 1.175 73 G CA -0.902 44.139 45.100 -0.098 0.000 0.907 73 G HN 0.357 nan 8.290 nan 0.000 0.509 74 P HA -0.113 nan 4.420 nan 0.000 0.219 74 P C 1.047 178.342 177.300 -0.007 0.000 1.146 74 P CA 1.206 64.306 63.100 -0.000 0.000 0.808 74 P CB 0.313 32.041 31.700 0.047 0.000 0.779 75 K N -0.864 119.530 120.400 -0.009 0.000 2.418 75 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 75 K C 0.481 177.068 176.600 -0.022 0.000 1.035 75 K CA 0.160 56.442 56.287 -0.008 0.000 1.003 75 K CB -0.137 32.361 32.500 -0.002 0.000 0.793 75 K HN 0.198 nan 8.250 nan 0.000 0.494 76 D N 1.294 121.669 120.400 -0.042 0.000 2.341 76 D HA -0.033 4.607 4.640 -0.000 0.000 0.245 76 D C 0.762 177.029 176.300 -0.054 0.000 1.106 76 D CA 0.156 54.124 54.000 -0.053 0.000 0.905 76 D CB 1.454 42.205 40.800 -0.082 0.000 1.202 76 D HN 0.093 nan 8.370 nan 0.000 0.426 77 E N 0.868 121.041 120.200 -0.045 0.000 2.112 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 77 E C 0.032 176.596 176.600 -0.060 0.000 0.979 77 E CA 0.467 56.842 56.400 -0.041 0.000 0.814 77 E CB 0.297 29.980 29.700 -0.028 0.000 0.762 77 E HN 0.264 nan 8.360 nan 0.000 0.460 78 E N 1.017 121.175 120.200 -0.070 0.000 1.932 78 E HA 0.084 4.434 4.350 -0.000 0.000 0.275 78 E C -0.999 175.515 176.600 -0.144 0.000 1.159 78 E CA -0.113 56.233 56.400 -0.089 0.000 0.905 78 E CB 0.099 29.753 29.700 -0.076 0.000 1.059 78 E HN 0.208 nan 8.360 nan 0.000 0.400 79 R N 1.551 121.955 120.500 -0.160 0.000 2.728 79 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 79 R C -1.052 175.145 176.300 -0.172 0.000 1.030 79 R CA -0.857 55.096 56.100 -0.246 0.000 0.876 79 R CB 0.472 30.649 30.300 -0.206 0.000 1.259 79 R HN 0.349 nan 8.270 nan 0.000 0.468 80 H N -0.266 118.719 119.070 -0.142 0.000 2.562 80 H HA 0.160 4.716 4.556 -0.000 0.000 0.352 80 H C 0.809 176.022 175.328 -0.191 0.000 1.125 80 H CA -0.611 55.351 56.048 -0.144 0.000 1.379 80 H CB 1.726 31.469 29.762 -0.031 0.000 1.464 80 H HN 0.280 nan 8.280 nan 0.000 0.563 81 V N 2.747 122.544 119.914 -0.195 0.000 2.392 81 V HA -0.218 3.901 4.120 -0.000 0.000 0.249 81 V C 2.224 178.277 176.094 -0.068 0.000 1.059 81 V CA 2.383 64.516 62.300 -0.279 0.000 1.051 81 V CB -0.615 30.811 31.823 -0.661 0.000 0.658 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.859 107.949 108.800 0.012 0.000 2.920 82 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 82 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 82 G C 0.191 175.132 174.900 0.067 0.000 1.159 82 G CA -0.119 45.036 45.100 0.091 0.000 0.784 82 G HN 0.458 nan 8.290 nan 0.000 0.535 83 D N 0.915 121.352 120.400 0.061 0.000 2.367 83 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 83 D C 1.133 177.503 176.300 0.116 0.000 1.300 83 D CA 0.067 54.116 54.000 0.081 0.000 0.959 83 D CB 1.146 41.880 40.800 -0.110 0.000 1.064 83 D HN 0.139 nan 8.370 nan 0.000 0.509 84 L N 1.309 122.651 121.223 0.198 0.000 2.628 84 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 84 L C 1.598 178.603 176.870 0.225 0.000 1.137 84 L CA -0.154 54.808 54.840 0.204 0.000 0.909 84 L CB -0.239 41.967 42.059 0.245 0.000 1.137 84 L HN 0.552 nan 8.230 nan 0.000 0.470 85 G N 0.909 109.841 108.800 0.221 0.000 2.514 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G C -0.207 174.795 174.900 0.171 0.000 1.150 85 G CA -0.328 44.881 45.100 0.182 0.000 0.959 85 G HN 0.289 nan 8.290 nan 0.000 0.556 86 N N -0.159 118.612 118.700 0.118 0.000 2.328 86 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 86 N C -0.179 175.328 175.510 -0.004 0.000 1.179 86 N CA 0.260 53.358 53.050 0.079 0.000 0.793 86 N CB 2.329 40.850 38.487 0.056 0.000 1.366 86 N HN 1.309 nan 8.380 nan 0.000 0.493 87 V N -1.967 117.909 119.914 -0.063 0.000 2.864 87 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 87 V C -0.110 175.958 176.094 -0.043 0.000 1.073 87 V CA -0.505 61.688 62.300 -0.178 0.000 0.956 87 V CB 1.673 33.221 31.823 -0.459 0.000 1.023 87 V HN 0.548 nan 8.190 nan 0.000 0.435 88 T N 2.967 117.495 114.554 -0.045 0.000 2.792 88 T HA 0.776 5.126 4.350 -0.000 0.000 0.280 88 T C 0.007 174.716 174.700 0.015 0.000 0.990 88 T CA 0.082 62.188 62.100 0.009 0.000 0.960 88 T CB 1.299 70.164 68.868 -0.005 0.000 0.939 88 T HN 1.339 nan 8.240 nan 0.000 0.439 89 A N 3.392 126.256 122.820 0.074 0.000 2.301 89 A HA 0.653 4.973 4.320 -0.000 0.000 0.312 89 A C 0.276 177.882 177.584 0.036 0.000 1.182 89 A CA -0.886 51.178 52.037 0.046 0.000 0.826 89 A CB 0.333 19.377 19.000 0.074 0.000 1.134 89 A HN 0.867 nan 8.150 nan 0.000 0.501 90 D N 1.220 121.628 120.400 0.014 0.000 2.447 90 D HA 0.102 4.742 4.640 -0.000 0.000 0.265 90 D C 1.121 177.430 176.300 0.015 0.000 1.250 90 D CA -0.159 53.847 54.000 0.011 0.000 1.046 90 D CB 0.357 41.157 40.800 0.001 0.000 1.095 90 D HN 0.545 nan 8.370 nan 0.000 0.555 91 K N -1.052 119.355 120.400 0.011 0.000 2.281 91 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 91 K C 0.210 176.815 176.600 0.009 0.000 1.046 91 K CA 1.215 57.508 56.287 0.011 0.000 0.938 91 K CB -0.199 32.305 32.500 0.007 0.000 0.737 91 K HN 0.213 nan 8.250 nan 0.000 0.458 92 D N 0.391 120.794 120.400 0.005 0.000 2.339 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 92 D C 0.914 177.213 176.300 -0.001 0.000 1.050 92 D CA 0.933 54.934 54.000 0.001 0.000 0.856 92 D CB 0.712 41.510 40.800 -0.002 0.000 0.922 92 D HN 0.529 nan 8.370 nan 0.000 0.518 93 G N 0.455 109.257 108.800 0.003 0.000 2.136 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 93 G C 0.189 175.075 174.900 -0.024 0.000 0.989 93 G CA 0.132 45.230 45.100 -0.004 0.000 0.682 93 G HN 0.267 nan 8.290 nan 0.000 0.522 94 V N 0.616 120.518 119.914 -0.019 0.000 2.398 94 V HA 0.788 4.908 4.120 -0.000 0.000 0.286 94 V C 0.542 176.615 176.094 -0.034 0.000 1.026 94 V CA -0.165 62.117 62.300 -0.031 0.000 0.868 94 V CB 1.706 33.515 31.823 -0.023 0.000 0.982 94 V HN 1.151 nan 8.190 nan 0.000 0.443 95 A N 3.454 126.240 122.820 -0.057 0.000 2.256 95 A HA 0.560 4.880 4.320 -0.000 0.000 0.317 95 A C -0.338 177.199 177.584 -0.078 0.000 1.318 95 A CA -0.579 51.415 52.037 -0.072 0.000 0.894 95 A CB 0.200 19.134 19.000 -0.110 0.000 1.165 95 A HN 0.765 nan 8.150 nan 0.000 0.525 96 D N 3.116 123.482 120.400 -0.056 0.000 2.468 96 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 96 D C 0.050 176.318 176.300 -0.053 0.000 1.155 96 D CA 0.209 54.187 54.000 -0.037 0.000 0.924 96 D CB 1.234 42.027 40.800 -0.012 0.000 1.029 96 D HN 0.236 nan 8.370 nan 0.000 0.515 97 V N 1.783 121.642 119.914 -0.092 0.000 2.585 97 V HA 0.114 4.234 4.120 -0.000 0.000 0.296 97 V C 0.799 176.884 176.094 -0.015 0.000 1.035 97 V CA 0.427 62.644 62.300 -0.138 0.000 1.084 97 V CB 1.213 32.869 31.823 -0.278 0.000 0.953 97 V HN 0.422 nan 8.190 nan 0.000 0.483 98 S N 5.881 121.573 115.700 -0.014 0.000 2.609 98 S HA 0.659 5.129 4.470 -0.000 0.000 0.250 98 S C -1.031 173.596 174.600 0.044 0.000 1.112 98 S CA -0.468 57.764 58.200 0.054 0.000 1.102 98 S CB 0.155 63.374 63.200 0.032 0.000 1.124 98 S HN 0.542 nan 8.310 nan 0.000 0.460 99 I N 2.750 123.373 120.570 0.088 0.000 2.828 99 I HA 0.548 4.718 4.170 -0.000 0.000 0.302 99 I C -0.509 175.684 176.117 0.127 0.000 1.101 99 I CA -0.696 60.664 61.300 0.100 0.000 1.031 99 I CB 2.452 40.535 38.000 0.138 0.000 1.231 99 I HN 0.527 nan 8.210 nan 0.000 0.427 100 E N 3.242 123.507 120.200 0.109 0.000 2.246 100 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 100 E C -1.923 174.743 176.600 0.109 0.000 0.880 100 E CA -0.511 55.957 56.400 0.112 0.000 0.762 100 E CB 2.093 31.839 29.700 0.077 0.000 1.180 100 E HN 0.578 nan 8.360 nan 0.000 0.416 101 D N 1.625 122.102 120.400 0.129 0.000 2.879 101 D HA 0.316 4.956 4.640 -0.000 0.000 0.236 101 D C -0.561 175.802 176.300 0.105 0.000 1.171 101 D CA -0.465 53.604 54.000 0.114 0.000 0.868 101 D CB 1.894 42.775 40.800 0.136 0.000 1.598 101 D HN 0.235 nan 8.370 nan 0.000 0.497 102 S N 1.287 117.036 115.700 0.081 0.000 2.540 102 S HA 0.096 4.566 4.470 -0.000 0.000 0.218 102 S C 1.232 175.880 174.600 0.079 0.000 0.977 102 S CA -0.276 57.970 58.200 0.076 0.000 0.918 102 S CB 0.596 63.831 63.200 0.059 0.000 0.806 102 S HN 0.392 nan 8.310 nan 0.000 0.496 103 V N 2.027 121.985 119.914 0.073 0.000 2.672 103 V HA 0.227 4.347 4.120 -0.000 0.000 0.242 103 V C 1.015 177.160 176.094 0.085 0.000 1.059 103 V CA 0.372 62.708 62.300 0.061 0.000 1.081 103 V CB -0.242 31.583 31.823 0.003 0.000 0.752 103 V HN 0.541 nan 8.190 nan 0.000 0.472 104 I N -1.182 119.444 120.570 0.093 0.000 3.004 104 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 104 I C 0.131 176.329 176.117 0.134 0.000 1.144 104 I CA 0.470 61.843 61.300 0.122 0.000 1.353 104 I CB 0.912 38.986 38.000 0.124 0.000 1.417 104 I HN 0.122 nan 8.210 nan 0.000 0.602 105 S N 2.472 118.251 115.700 0.131 0.000 2.607 105 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 105 S C -0.104 174.524 174.600 0.046 0.000 1.148 105 S CA -0.883 57.378 58.200 0.101 0.000 0.833 105 S CB 1.665 64.935 63.200 0.116 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.296 123.537 121.223 0.030 0.000 2.700 106 L HA 0.370 4.710 4.340 -0.000 0.000 0.234 106 L C 0.257 177.126 176.870 -0.002 0.000 1.156 106 L CA -0.025 54.807 54.840 -0.013 0.000 0.946 106 L CB 0.061 42.123 42.059 0.004 0.000 1.216 106 L HN 0.691 nan 8.230 nan 0.000 0.493 107 S N -1.677 114.035 115.700 0.020 0.000 2.588 107 S HA 0.796 5.266 4.470 -0.000 0.000 0.269 107 S C -0.175 174.441 174.600 0.026 0.000 1.157 107 S CA -0.108 58.102 58.200 0.016 0.000 0.824 107 S CB 2.184 65.392 63.200 0.013 0.000 1.126 107 S HN 0.337 nan 8.310 nan 0.000 0.464 108 G N 1.660 110.470 108.800 0.016 0.000 2.681 108 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 108 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 108 G C -0.127 174.795 174.900 0.036 0.000 1.353 108 G CA 0.459 45.562 45.100 0.006 0.000 0.872 108 G HN 0.811 nan 8.290 nan 0.000 0.557 109 D N -0.326 120.072 120.400 -0.003 0.000 2.221 109 D HA -0.019 4.621 4.640 -0.000 0.000 0.204 109 D C 1.752 178.228 176.300 0.293 0.000 0.982 109 D CA 1.682 55.722 54.000 0.067 0.000 0.857 109 D CB -0.184 40.580 40.800 -0.061 0.000 0.934 109 D HN 0.640 nan 8.370 nan 0.000 0.475 110 H N -1.069 118.081 119.070 0.133 0.000 2.520 110 H HA 0.237 4.793 4.556 -0.000 0.000 0.284 110 H C 0.377 175.873 175.328 0.280 0.000 1.037 110 H CA -0.520 55.649 56.048 0.202 0.000 1.168 110 H CB 0.563 30.364 29.762 0.066 0.000 1.497 110 H HN -0.115 nan 8.280 nan 0.000 0.547 111 S N 1.611 117.474 115.700 0.271 0.000 2.549 111 S HA 0.018 4.487 4.470 -0.000 0.000 0.286 111 S C 1.385 175.973 174.600 -0.021 0.000 1.314 111 S CA -0.529 57.729 58.200 0.096 0.000 1.062 111 S CB 0.243 63.455 63.200 0.020 0.000 0.865 111 S HN 0.541 nan 8.310 nan 0.000 0.498 112 I N 2.993 123.493 120.570 -0.117 0.000 3.956 112 I HA 0.371 4.541 4.170 -0.000 0.000 0.333 112 I C -0.143 175.786 176.117 -0.313 0.000 1.302 112 I CA -0.553 60.578 61.300 -0.281 0.000 1.122 112 I CB -0.006 37.839 38.000 -0.259 0.000 1.013 112 I HN 0.371 nan 8.210 nan 0.000 0.405 113 I N 3.752 124.181 120.570 -0.234 0.000 2.683 113 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 113 I C 1.555 177.567 176.117 -0.175 0.000 1.175 113 I CA 1.350 62.535 61.300 -0.193 0.000 1.429 113 I CB -0.213 37.713 38.000 -0.123 0.000 1.371 113 I HN 0.615 nan 8.210 nan 0.000 0.569 114 G N 6.094 114.805 108.800 -0.149 0.000 2.159 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 114 G C 0.599 175.422 174.900 -0.129 0.000 0.977 114 G CA -0.066 44.966 45.100 -0.113 0.000 0.652 114 G HN 0.598 nan 8.290 nan 0.000 0.531 115 R N -0.751 119.635 120.500 -0.191 0.000 2.867 115 R HA 0.720 5.060 4.340 -0.000 0.000 0.227 115 R C -0.490 175.735 176.300 -0.125 0.000 1.372 115 R CA -0.338 55.643 56.100 -0.198 0.000 1.083 115 R CB 0.703 30.779 30.300 -0.373 0.000 1.596 115 R HN 0.115 nan 8.270 nan 0.000 0.522 116 T N 1.625 116.131 114.554 -0.079 0.000 2.807 116 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 116 T C -0.994 173.687 174.700 -0.030 0.000 0.993 116 T CA -0.601 61.472 62.100 -0.044 0.000 0.970 116 T CB 1.165 70.018 68.868 -0.024 0.000 0.950 116 T HN 0.143 nan 8.240 nan 0.000 0.441 117 L N 5.351 126.544 121.223 -0.049 0.000 2.276 117 L HA 0.663 5.002 4.340 -0.000 0.000 0.286 117 L C -0.931 175.873 176.870 -0.109 0.000 1.061 117 L CA -0.085 54.707 54.840 -0.080 0.000 0.807 117 L CB 0.650 42.691 42.059 -0.030 0.000 1.177 117 L HN 0.428 nan 8.230 nan 0.000 0.429 118 V N 5.689 125.524 119.914 -0.133 0.000 2.656 118 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 118 V C -0.616 175.413 176.094 -0.109 0.000 1.051 118 V CA -0.800 61.394 62.300 -0.177 0.000 0.893 118 V CB 1.953 33.560 31.823 -0.359 0.000 0.999 118 V HN 0.553 nan 8.190 nan 0.000 0.426 119 V N 4.608 124.475 119.914 -0.078 0.000 2.459 119 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 119 V C -0.375 175.671 176.094 -0.080 0.000 1.029 119 V CA -0.237 62.108 62.300 0.075 0.000 0.874 119 V CB 1.400 33.303 31.823 0.132 0.000 0.985 119 V HN 0.912 nan 8.190 nan 0.000 0.438 120 H N 3.603 122.766 119.070 0.154 0.000 2.508 120 H HA 0.302 4.858 4.556 -0.000 0.000 0.344 120 H C 0.658 176.140 175.328 0.257 0.000 1.192 120 H CA 0.005 56.163 56.048 0.183 0.000 1.290 120 H CB 1.955 31.845 29.762 0.213 0.000 1.571 120 H HN 0.829 nan 8.280 nan 0.000 0.555 121 E N 1.180 121.590 120.200 0.350 0.000 2.072 121 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 121 E C -0.314 176.445 176.600 0.265 0.000 0.985 121 E CA 1.114 57.685 56.400 0.284 0.000 0.801 121 E CB 0.382 30.194 29.700 0.187 0.000 0.750 121 E HN 0.438 nan 8.360 nan 0.000 0.452 122 K N -0.547 119.968 120.400 0.191 0.000 2.313 122 K HA 0.569 4.889 4.320 -0.000 0.000 0.235 122 K C -0.749 175.862 176.600 0.018 0.000 1.035 122 K CA -0.641 55.673 56.287 0.046 0.000 0.868 122 K CB 1.587 34.114 32.500 0.045 0.000 1.232 122 K HN 0.029 nan 8.250 nan 0.000 0.459 123 A N 0.987 123.780 122.820 -0.046 0.000 2.407 123 A HA 0.051 4.371 4.320 -0.000 0.000 0.248 123 A C -0.411 177.202 177.584 0.048 0.000 1.082 123 A CA 0.004 52.031 52.037 -0.016 0.000 0.785 123 A CB 0.119 19.098 19.000 -0.037 0.000 1.020 123 A HN 0.676 nan 8.150 nan 0.000 0.489 124 D N 0.890 121.349 120.400 0.098 0.000 2.280 124 D HA 0.181 4.821 4.640 -0.000 0.000 0.243 124 D C 0.125 176.504 176.300 0.132 0.000 1.129 124 D CA -0.312 53.788 54.000 0.167 0.000 0.848 124 D CB 1.081 42.072 40.800 0.319 0.000 1.107 124 D HN 0.505 nan 8.370 nan 0.000 0.471 125 D N 3.898 124.362 120.400 0.107 0.000 2.336 125 D HA -0.066 4.574 4.640 -0.000 0.000 0.229 125 D C 1.136 177.495 176.300 0.097 0.000 1.061 125 D CA -0.119 53.928 54.000 0.078 0.000 0.875 125 D CB -0.613 40.215 40.800 0.046 0.000 0.904 125 D HN 0.567 nan 8.370 nan 0.000 0.525 126 L N -1.262 120.059 121.223 0.164 0.000 4.001 126 L HA -0.234 4.106 4.340 -0.000 0.000 0.413 126 L C 1.278 178.189 176.870 0.068 0.000 1.185 126 L CA 0.231 55.135 54.840 0.106 0.000 0.963 126 L CB -2.280 39.805 42.059 0.044 0.000 1.976 126 L HN 0.423 nan 8.230 nan 0.000 0.939 127 G N -0.531 108.371 108.800 0.171 0.000 2.143 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 127 G C 0.612 175.534 174.900 0.037 0.000 0.991 127 G CA 0.612 45.775 45.100 0.105 0.000 0.689 127 G HN 0.546 nan 8.290 nan 0.000 0.522 128 K N 0.015 120.436 120.400 0.035 0.000 2.455 128 K HA 0.315 4.635 4.320 -0.000 0.000 0.206 128 K C 2.102 178.710 176.600 0.014 0.000 1.027 128 K CA 0.279 56.576 56.287 0.016 0.000 1.113 128 K CB 0.840 33.347 32.500 0.012 0.000 0.850 128 K HN 0.266 nan 8.250 nan 0.000 0.503 129 G N 0.900 109.710 108.800 0.017 0.000 2.534 129 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 129 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 129 G C 1.111 176.013 174.900 0.003 0.000 1.128 129 G CA 0.648 45.754 45.100 0.009 0.000 0.784 129 G HN 0.407 nan 8.290 nan 0.000 0.542 130 G N 0.000 108.802 108.800 0.002 0.000 2.184 130 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 130 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 130 G C 0.347 175.245 174.900 -0.004 0.000 0.975 130 G CA 0.644 45.743 45.100 -0.001 0.000 0.642 130 G HN 1.013 nan 8.290 nan 0.000 0.536 131 N N -0.253 118.444 118.700 -0.005 0.000 2.531 131 N HA 0.466 5.206 4.740 -0.000 0.000 0.290 131 N C 0.877 176.379 175.510 -0.013 0.000 1.257 131 N CA -0.259 52.786 53.050 -0.008 0.000 0.863 131 N CB 0.671 39.153 38.487 -0.009 0.000 1.320 131 N HN 0.194 nan 8.380 nan 0.000 0.538 132 E N -0.195 119.997 120.200 -0.014 0.000 2.070 132 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 132 E C 0.865 177.447 176.600 -0.030 0.000 1.004 132 E CA 1.641 58.030 56.400 -0.018 0.000 0.805 132 E CB -0.032 29.658 29.700 -0.016 0.000 0.744 132 E HN 0.722 nan 8.360 nan 0.000 0.451 133 E N 0.776 120.954 120.200 -0.036 0.000 2.118 133 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 133 E C 2.021 178.571 176.600 -0.084 0.000 0.992 133 E CA 1.252 57.617 56.400 -0.059 0.000 0.804 133 E CB -0.268 29.403 29.700 -0.048 0.000 0.741 133 E HN 0.077 nan 8.360 nan 0.000 0.458 134 S N -0.986 114.683 115.700 -0.051 0.000 2.383 134 S HA -0.184 4.285 4.470 -0.000 0.000 0.229 134 S C 1.957 176.546 174.600 -0.019 0.000 1.030 134 S CA 2.097 60.276 58.200 -0.035 0.000 1.002 134 S CB -0.732 62.469 63.200 0.001 0.000 0.829 134 S HN 0.608 nan 8.310 nan 0.000 0.467 135 T N -1.893 112.651 114.554 -0.017 0.000 3.118 135 T HA 0.203 4.553 4.350 -0.000 0.000 0.260 135 T C 1.362 176.065 174.700 0.006 0.000 1.139 135 T CA 0.551 62.653 62.100 0.004 0.000 1.085 135 T CB -0.072 68.793 68.868 -0.006 0.000 0.934 135 T HN 0.452 nan 8.240 nan 0.000 0.518 136 K N 0.657 121.011 120.400 -0.076 0.000 2.312 136 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 136 K C 2.145 178.505 176.600 -0.401 0.000 1.121 136 K CA 1.005 57.222 56.287 -0.115 0.000 0.923 136 K CB 0.525 32.948 32.500 -0.128 0.000 1.162 136 K HN 0.424 nan 8.250 nan 0.000 0.478 137 T N -3.420 110.819 114.554 -0.524 0.000 3.016 137 T HA 0.233 4.583 4.350 -0.000 0.000 0.271 137 T C 1.207 175.463 174.700 -0.739 0.000 0.968 137 T CA 0.391 62.068 62.100 -0.704 0.000 0.891 137 T CB 1.067 69.720 68.868 -0.358 0.000 1.149 137 T HN 0.297 nan 8.240 nan 0.000 0.524 138 G N 2.688 111.124 108.800 -0.608 0.000 2.153 138 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.252 138 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.252 138 G C 0.371 175.218 174.900 -0.089 0.000 0.994 138 G CA 0.089 45.058 45.100 -0.219 0.000 0.698 138 G HN 0.663 nan 8.290 nan 0.000 0.521 139 N N -2.261 116.370 118.700 -0.115 0.000 2.725 139 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 139 N C 1.461 176.956 175.510 -0.025 0.000 1.103 139 N CA 1.449 54.468 53.050 -0.051 0.000 0.707 139 N CB -1.343 37.132 38.487 -0.021 0.000 1.043 139 N HN 1.541 nan 8.380 nan 0.000 0.553 140 A N -0.057 122.726 122.820 -0.061 0.000 2.168 140 A HA 0.377 4.697 4.320 -0.000 0.000 0.215 140 A C 1.608 179.235 177.584 0.072 0.000 1.152 140 A CA 1.880 53.893 52.037 -0.040 0.000 0.716 140 A CB -0.243 18.602 19.000 -0.258 0.000 0.794 140 A HN 1.233 nan 8.150 nan 0.000 0.465 141 G N -0.524 108.323 108.800 0.079 0.000 2.562 141 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.250 141 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.250 141 G C 0.399 175.464 174.900 0.275 0.000 1.269 141 G CA 0.447 45.636 45.100 0.148 0.000 0.919 141 G HN 1.778 nan 8.290 nan 0.000 0.574 142 S N -0.245 115.582 115.700 0.213 0.000 2.589 142 S HA 0.509 4.979 4.470 -0.000 0.000 0.265 142 S C 0.491 175.198 174.600 0.179 0.000 1.342 142 S CA 0.523 58.832 58.200 0.181 0.000 1.005 142 S CB 0.804 64.064 63.200 0.101 0.000 0.909 142 S HN 0.837 nan 8.310 nan 0.000 0.555 143 R N 1.602 122.120 120.500 0.030 0.000 2.230 143 R HA 0.338 4.678 4.340 -0.000 0.000 0.337 143 R C 0.565 176.807 176.300 -0.097 0.000 1.063 143 R CA -0.331 55.669 56.100 -0.166 0.000 0.935 143 R CB 0.290 30.469 30.300 -0.202 0.000 1.121 143 R HN 0.629 nan 8.270 nan 0.000 0.486 144 L N 1.261 122.434 121.223 -0.083 0.000 2.109 144 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 144 L C 0.929 177.760 176.870 -0.066 0.000 1.086 144 L CA 0.848 55.658 54.840 -0.050 0.000 0.760 144 L CB -0.105 41.932 42.059 -0.036 0.000 0.910 144 L HN 0.617 nan 8.230 nan 0.000 0.437 145 A N -1.233 121.533 122.820 -0.090 0.000 2.612 145 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 145 A C -1.143 176.385 177.584 -0.094 0.000 1.075 145 A CA -0.480 51.513 52.037 -0.074 0.000 0.680 145 A CB 1.317 20.286 19.000 -0.052 0.000 1.279 145 A HN 0.245 nan 8.150 nan 0.000 0.411 146 c N -1.149 117.406 118.600 -0.076 0.000 3.306 146 c HA 1.046 5.616 4.570 -0.000 0.000 0.335 146 c C 0.004 174.064 174.090 -0.050 0.000 1.382 146 c CA -0.118 56.161 56.329 -0.083 0.000 1.254 146 c CB 1.194 43.629 42.510 -0.125 0.000 1.555 146 c HN 2.520 nan 8.230 nan 0.000 0.463 147 G N -0.028 108.747 108.800 -0.042 0.000 2.702 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 147 G C -1.535 173.350 174.900 -0.024 0.000 1.463 147 G CA -0.459 44.626 45.100 -0.025 0.000 0.890 147 G HN 1.337 nan 8.290 nan 0.000 0.534 148 V N 2.018 121.918 119.914 -0.024 0.000 2.555 148 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 148 V C 0.753 176.825 176.094 -0.037 0.000 1.044 148 V CA -0.204 62.076 62.300 -0.034 0.000 1.026 148 V CB 1.069 32.873 31.823 -0.030 0.000 0.981 148 V HN 0.547 nan 8.190 nan 0.000 0.480 149 I N 4.852 125.378 120.570 -0.074 0.000 2.421 149 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 149 I C 1.038 177.097 176.117 -0.097 0.000 1.089 149 I CA 0.620 61.858 61.300 -0.105 0.000 1.354 149 I CB 0.319 38.161 38.000 -0.263 0.000 1.413 149 I HN 0.747 nan 8.210 nan 0.000 0.513 150 G N 6.659 115.429 108.800 -0.050 0.000 2.454 150 G HA2 0.659 4.619 3.960 -0.000 0.000 0.329 150 G HA3 0.659 4.619 3.960 -0.000 0.000 0.329 150 G C -0.352 174.530 174.900 -0.030 0.000 1.177 150 G CA -0.831 44.245 45.100 -0.040 0.000 0.951 150 G HN 0.469 nan 8.290 nan 0.000 0.485 151 I N 1.127 121.681 120.570 -0.026 0.000 2.618 151 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 151 I C 0.904 177.024 176.117 0.005 0.000 1.146 151 I CA 0.110 61.403 61.300 -0.012 0.000 1.425 151 I CB 1.033 39.026 38.000 -0.011 0.000 1.383 151 I HN 0.486 nan 8.210 nan 0.000 0.562 152 A N 6.259 129.092 122.820 0.021 0.000 2.354 152 A HA 0.484 4.803 4.320 -0.000 0.000 0.321 152 A C -0.310 177.295 177.584 0.035 0.000 1.125 152 A CA -0.596 51.458 52.037 0.028 0.000 0.799 152 A CB 1.424 20.446 19.000 0.036 0.000 1.293 152 A HN 0.743 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481