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 2zky_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 T N -1.483 113.105 114.554 0.056 0.000 2.985 2 T HA 0.401 4.751 4.350 -0.000 0.000 0.254 2 T C 0.419 175.185 174.700 0.111 0.000 1.021 2 T CA 0.474 62.621 62.100 0.078 0.000 0.957 2 T CB -0.100 68.811 68.868 0.072 0.000 1.047 2 T HN 0.591 nan 8.240 nan 0.000 0.511 3 K N 0.548 121.009 120.400 0.100 0.000 2.498 3 K HA 0.796 5.116 4.320 -0.000 0.000 0.254 3 K C -1.370 175.292 176.600 0.102 0.000 0.933 3 K CA -0.824 55.540 56.287 0.128 0.000 0.806 3 K CB 2.645 35.218 32.500 0.121 0.000 1.301 3 K HN 0.225 nan 8.250 nan 0.000 0.432 4 A N 1.328 124.238 122.820 0.149 0.000 2.569 4 A HA 0.901 5.221 4.320 -0.000 0.000 0.290 4 A C -1.631 176.076 177.584 0.204 0.000 1.136 4 A CA -0.741 51.377 52.037 0.135 0.000 0.710 4 A CB 2.059 21.085 19.000 0.043 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -1.291 118.729 119.914 0.177 0.000 3.204 5 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 5 V C -1.634 174.533 176.094 0.121 0.000 1.328 5 V CA -0.111 62.255 62.300 0.109 0.000 1.035 5 V CB 1.903 33.721 31.823 -0.007 0.000 1.095 5 V HN 1.872 nan 8.190 nan 0.000 0.442 6 C N 4.219 123.560 119.300 0.068 0.000 2.701 6 C HA 0.773 5.233 4.460 -0.000 0.000 0.336 6 C C -1.130 173.863 174.990 0.004 0.000 1.123 6 C CA -0.302 58.755 59.018 0.065 0.000 1.326 6 C CB 0.884 28.720 27.740 0.160 0.000 1.833 6 C HN 0.835 nan 8.230 nan 0.000 0.473 7 V N 7.171 127.084 119.914 -0.002 0.000 2.350 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 7 V C 0.020 176.107 176.094 -0.011 0.000 1.028 7 V CA -0.222 62.069 62.300 -0.015 0.000 0.860 7 V CB 1.218 33.030 31.823 -0.017 0.000 0.990 7 V HN 0.743 nan 8.190 nan 0.000 0.453 8 L N 6.118 127.334 121.223 -0.012 0.000 2.289 8 L HA 0.611 4.951 4.340 -0.000 0.000 0.285 8 L C 0.069 176.926 176.870 -0.021 0.000 1.049 8 L CA -0.219 54.614 54.840 -0.012 0.000 0.804 8 L CB 1.023 43.084 42.059 0.003 0.000 1.195 8 L HN 0.583 nan 8.230 nan 0.000 0.428 9 K N 1.713 122.098 120.400 -0.026 0.000 2.532 9 K HA 0.787 5.107 4.320 -0.000 0.000 0.265 9 K C -0.436 176.145 176.600 -0.032 0.000 0.948 9 K CA -0.767 55.504 56.287 -0.027 0.000 0.842 9 K CB 2.678 35.164 32.500 -0.023 0.000 1.392 9 K HN 0.697 nan 8.250 nan 0.000 0.436 10 G N -0.089 108.693 108.800 -0.030 0.000 2.911 10 G HA2 0.176 4.136 3.960 -0.000 0.000 0.299 10 G HA3 0.176 4.136 3.960 -0.000 0.000 0.299 10 G C -0.608 174.278 174.900 -0.023 0.000 1.283 10 G CA -0.369 44.712 45.100 -0.032 0.000 0.805 10 G HN 0.494 nan 8.290 nan 0.000 0.548 11 D N -0.372 120.016 120.400 -0.020 0.000 2.289 11 D HA 0.136 4.776 4.640 -0.000 0.000 0.207 11 D C 1.605 177.898 176.300 -0.011 0.000 0.966 11 D CA 1.003 54.994 54.000 -0.014 0.000 0.868 11 D CB 0.388 41.182 40.800 -0.010 0.000 0.943 11 D HN 0.396 nan 8.370 nan 0.000 0.514 12 G N 1.013 109.805 108.800 -0.013 0.000 2.695 12 G HA2 0.258 4.218 3.960 -0.000 0.000 0.213 12 G HA3 0.258 4.218 3.960 -0.000 0.000 0.213 12 G C -1.551 173.340 174.900 -0.015 0.000 1.406 12 G CA -0.397 44.697 45.100 -0.010 0.000 1.049 12 G HN -0.050 nan 8.290 nan 0.000 0.573 13 P HA 0.134 nan 4.420 nan 0.000 0.249 13 P C 0.156 177.439 177.300 -0.029 0.000 1.229 13 P CA -0.028 63.061 63.100 -0.019 0.000 0.788 13 P CB 0.232 31.923 31.700 -0.015 0.000 1.072 14 V N 2.323 122.216 119.914 -0.035 0.000 2.521 14 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 14 V C 0.425 176.495 176.094 -0.040 0.000 1.034 14 V CA 0.446 62.717 62.300 -0.049 0.000 1.045 14 V CB 0.138 31.925 31.823 -0.060 0.000 0.974 14 V HN 0.324 nan 8.190 nan 0.000 0.480 15 Q N 4.039 123.814 119.800 -0.042 0.000 2.438 15 Q HA 0.680 5.020 4.340 -0.000 0.000 0.272 15 Q C -0.790 175.189 176.000 -0.036 0.000 0.994 15 Q CA -0.328 55.455 55.803 -0.034 0.000 0.887 15 Q CB 2.347 31.068 28.738 -0.029 0.000 1.432 15 Q HN 0.870 nan 8.270 nan 0.000 0.392 16 G N 1.696 110.477 108.800 -0.032 0.000 2.488 16 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 16 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 16 G C -1.778 173.097 174.900 -0.042 0.000 1.339 16 G CA -0.724 44.353 45.100 -0.038 0.000 0.803 16 G HN 0.571 nan 8.290 nan 0.000 0.482 17 I N 0.688 121.219 120.570 -0.065 0.000 2.499 17 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 17 I C -1.008 175.012 176.117 -0.161 0.000 1.048 17 I CA -0.806 60.438 61.300 -0.093 0.000 1.062 17 I CB 2.101 40.044 38.000 -0.095 0.000 1.238 17 I HN 0.159 nan 8.210 nan 0.000 0.426 18 I N 5.435 125.888 120.570 -0.195 0.000 2.465 18 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 18 I C -0.472 175.305 176.117 -0.566 0.000 1.014 18 I CA -0.662 60.422 61.300 -0.360 0.000 1.093 18 I CB 1.810 39.666 38.000 -0.239 0.000 1.267 18 I HN 0.530 nan 8.210 nan 0.000 0.431 19 N N 5.459 123.591 118.700 -0.947 0.000 2.417 19 N HA 0.584 5.324 4.740 -0.000 0.000 0.300 19 N C -1.311 173.547 175.510 -1.087 0.000 1.102 19 N CA -0.297 52.105 53.050 -1.081 0.000 0.886 19 N CB 2.319 39.753 38.487 -1.756 0.000 1.203 19 N HN 0.244 nan 8.380 nan 0.000 0.496 20 F N 0.271 120.037 119.950 -0.306 0.000 2.540 20 F HA 0.358 4.885 4.527 -0.000 0.000 0.317 20 F C 0.419 176.300 175.800 0.136 0.000 1.104 20 F CA -0.682 57.312 58.000 -0.011 0.000 0.913 20 F CB 2.098 41.100 39.000 0.004 0.000 1.170 20 F HN 0.298 nan 8.300 nan 0.000 0.450 21 E N 2.582 123.069 120.200 0.477 0.000 2.278 21 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 21 E C -1.703 175.055 176.600 0.263 0.000 0.890 21 E CA -0.678 55.947 56.400 0.375 0.000 0.770 21 E CB 1.920 31.894 29.700 0.457 0.000 1.212 21 E HN 0.726 nan 8.360 nan 0.000 0.415 22 Q N 4.738 124.649 119.800 0.185 0.000 2.490 22 Q HA 0.250 4.590 4.340 -0.000 0.000 0.255 22 Q C -0.146 175.911 176.000 0.095 0.000 0.997 22 Q CA -0.305 55.578 55.803 0.133 0.000 0.709 22 Q CB 0.924 29.733 28.738 0.119 0.000 1.255 22 Q HN 0.520 nan 8.270 nan 0.000 0.486 23 K N 1.518 121.967 120.400 0.081 0.000 2.147 23 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 23 K C -0.304 176.325 176.600 0.047 0.000 1.049 23 K CA 1.156 57.478 56.287 0.058 0.000 0.936 23 K CB 0.291 32.817 32.500 0.043 0.000 0.722 23 K HN 0.502 nan 8.250 nan 0.000 0.446 24 E N -0.930 119.299 120.200 0.048 0.000 2.256 24 E HA 0.064 4.414 4.350 -0.000 0.000 0.268 24 E C 0.291 176.916 176.600 0.042 0.000 0.877 24 E CA -0.306 56.117 56.400 0.039 0.000 0.757 24 E CB 1.936 31.655 29.700 0.032 0.000 1.183 24 E HN 0.022 nan 8.360 nan 0.000 0.418 25 S N 2.733 118.454 115.700 0.035 0.000 2.392 25 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 25 S C 0.952 175.573 174.600 0.034 0.000 1.041 25 S CA 1.354 59.574 58.200 0.033 0.000 1.026 25 S CB -0.275 62.938 63.200 0.022 0.000 0.845 25 S HN 0.577 nan 8.310 nan 0.000 0.465 26 N N 2.018 120.736 118.700 0.030 0.000 2.276 26 N HA 0.276 5.016 4.740 -0.000 0.000 0.212 26 N C 0.523 176.057 175.510 0.040 0.000 1.127 26 N CA 0.484 53.553 53.050 0.031 0.000 0.834 26 N CB 0.501 39.000 38.487 0.020 0.000 1.014 26 N HN 0.546 nan 8.380 nan 0.000 0.491 27 G N 1.453 110.282 108.800 0.048 0.000 2.667 27 G HA2 0.471 4.431 3.960 -0.000 0.000 0.310 27 G HA3 0.471 4.431 3.960 -0.000 0.000 0.310 27 G C -2.737 172.205 174.900 0.069 0.000 1.259 27 G CA -1.319 43.812 45.100 0.052 0.000 1.019 27 G HN -0.108 nan 8.290 nan 0.000 0.496 28 P HA 0.210 nan 4.420 nan 0.000 0.269 28 P C -0.534 176.834 177.300 0.114 0.000 1.215 28 P CA -0.140 63.013 63.100 0.087 0.000 0.780 28 P CB 1.400 33.143 31.700 0.072 0.000 0.898 29 V N 3.068 123.071 119.914 0.149 0.000 2.394 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 29 V C 0.751 176.988 176.094 0.238 0.000 1.031 29 V CA -0.556 61.869 62.300 0.209 0.000 0.881 29 V CB 1.090 33.060 31.823 0.245 0.000 0.982 29 V HN 0.518 nan 8.190 nan 0.000 0.451 30 K N 3.716 124.279 120.400 0.270 0.000 2.234 30 K HA 0.611 4.931 4.320 -0.000 0.000 0.282 30 K C -1.282 175.570 176.600 0.420 0.000 1.039 30 K CA -0.373 56.085 56.287 0.286 0.000 0.928 30 K CB 1.383 34.002 32.500 0.198 0.000 1.039 30 K HN 0.504 nan 8.250 nan 0.000 0.470 31 V N 5.909 126.020 119.914 0.328 0.000 2.376 31 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 31 V C -1.133 175.093 176.094 0.220 0.000 1.015 31 V CA -0.658 61.715 62.300 0.123 0.000 0.834 31 V CB 0.328 32.217 31.823 0.111 0.000 1.001 31 V HN 0.927 nan 8.190 nan 0.000 0.428 32 W N 3.757 124.949 121.300 -0.179 0.000 3.167 32 W HA 0.944 5.604 4.660 -0.000 0.000 0.324 32 W C -0.149 176.289 176.519 -0.136 0.000 1.230 32 W CA -0.111 57.157 57.345 -0.129 0.000 1.184 32 W CB 1.466 30.877 29.460 -0.082 0.000 1.414 32 W HN 0.924 nan 8.180 nan 0.000 0.551 33 G N 0.444 109.188 108.800 -0.093 0.000 2.360 33 G HA2 0.445 4.405 3.960 -0.000 0.000 0.276 33 G HA3 0.445 4.405 3.960 -0.000 0.000 0.276 33 G C -1.732 173.124 174.900 -0.074 0.000 1.256 33 G CA -0.289 44.696 45.100 -0.191 0.000 0.890 33 G HN 0.962 nan 8.290 nan 0.000 0.486 34 S N -0.926 114.723 115.700 -0.086 0.000 2.541 34 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 34 S C -1.159 173.399 174.600 -0.071 0.000 1.112 34 S CA -0.637 57.526 58.200 -0.063 0.000 0.925 34 S CB 1.007 64.186 63.200 -0.035 0.000 1.067 34 S HN 0.669 nan 8.310 nan 0.000 0.479 35 I N 4.418 124.942 120.570 -0.077 0.000 2.499 35 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 35 I C -0.311 175.760 176.117 -0.076 0.000 1.048 35 I CA -0.768 60.487 61.300 -0.075 0.000 1.062 35 I CB 2.156 40.102 38.000 -0.090 0.000 1.238 35 I HN 0.630 nan 8.210 nan 0.000 0.426 36 K N 3.124 123.485 120.400 -0.064 0.000 2.316 36 K HA 0.839 5.159 4.320 -0.000 0.000 0.234 36 K C 0.645 177.206 176.600 -0.065 0.000 1.054 36 K CA -0.374 55.878 56.287 -0.059 0.000 0.879 36 K CB 1.707 34.183 32.500 -0.040 0.000 1.252 36 K HN 0.697 nan 8.250 nan 0.000 0.471 37 G N 0.097 108.865 108.800 -0.053 0.000 2.143 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 37 G C -0.390 174.468 174.900 -0.071 0.000 0.991 37 G CA 0.325 45.396 45.100 -0.049 0.000 0.689 37 G HN 0.344 nan 8.290 nan 0.000 0.522 38 L N 1.511 122.671 121.223 -0.105 0.000 2.309 38 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 38 L C 1.389 178.242 176.870 -0.028 0.000 1.036 38 L CA -0.430 54.300 54.840 -0.182 0.000 0.806 38 L CB 1.514 43.334 42.059 -0.399 0.000 1.220 38 L HN 0.340 nan 8.230 nan 0.000 0.429 39 T N -1.019 113.588 114.554 0.089 0.000 2.926 39 T HA 0.067 4.417 4.350 -0.000 0.000 0.307 39 T C 0.112 174.948 174.700 0.226 0.000 1.059 39 T CA -0.691 61.501 62.100 0.153 0.000 1.122 39 T CB 0.885 69.853 68.868 0.167 0.000 0.972 39 T HN 0.656 nan 8.240 nan 0.000 0.545 40 E N 1.178 121.448 120.200 0.118 0.000 2.452 40 E HA 0.391 4.741 4.350 -0.000 0.000 0.261 40 E C 0.738 177.391 176.600 0.089 0.000 0.987 40 E CA 0.746 57.202 56.400 0.093 0.000 0.926 40 E CB -0.497 29.231 29.700 0.047 0.000 0.934 40 E HN 1.157 nan 8.360 nan 0.000 0.452 41 G N 2.359 111.204 108.800 0.075 0.000 2.331 41 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.479 41 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.479 41 G C -1.038 173.850 174.900 -0.020 0.000 1.262 41 G CA -0.608 44.492 45.100 0.001 0.000 1.029 41 G HN 0.548 nan 8.290 nan 0.000 0.487 42 L N 1.233 122.385 121.223 -0.120 0.000 2.371 42 L HA 0.551 4.891 4.340 -0.000 0.000 0.272 42 L C 0.130 176.812 176.870 -0.314 0.000 1.124 42 L CA -0.613 54.163 54.840 -0.106 0.000 0.816 42 L CB 1.001 43.027 42.059 -0.055 0.000 1.129 42 L HN 0.544 nan 8.230 nan 0.000 0.448 43 H N 1.538 120.630 119.070 0.037 0.000 2.782 43 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 43 H C -0.004 175.386 175.328 0.103 0.000 1.038 43 H CA -0.663 55.432 56.048 0.078 0.000 1.255 43 H CB 2.049 31.850 29.762 0.066 0.000 1.623 43 H HN 0.775 nan 8.280 nan 0.000 0.525 44 G N 1.665 110.603 108.800 0.230 0.000 2.391 44 G HA2 0.150 4.110 3.960 -0.000 0.000 0.234 44 G HA3 0.150 4.110 3.960 -0.000 0.000 0.234 44 G C -0.920 174.037 174.900 0.096 0.000 1.284 44 G CA 0.207 45.382 45.100 0.125 0.000 0.873 44 G HN 0.396 nan 8.290 nan 0.000 0.549 45 F N 2.666 122.313 119.950 -0.505 0.000 2.745 45 F HA 0.493 5.020 4.527 -0.000 0.000 0.343 45 F C -0.540 174.955 175.800 -0.509 0.000 1.196 45 F CA -0.912 56.896 58.000 -0.320 0.000 1.021 45 F CB 1.140 40.080 39.000 -0.100 0.000 1.297 45 F HN 0.656 nan 8.300 nan 0.000 0.486 46 H N 2.470 121.503 119.070 -0.061 0.000 2.985 46 H HA 0.675 5.231 4.556 -0.000 0.000 0.360 46 H C -1.322 173.946 175.328 -0.099 0.000 1.221 46 H CA -1.365 54.588 56.048 -0.159 0.000 1.121 46 H CB 1.824 31.342 29.762 -0.406 0.000 1.854 46 H HN 0.199 nan 8.280 nan 0.000 0.551 47 V N 2.604 122.547 119.914 0.049 0.000 2.385 47 V HA 0.121 4.241 4.120 -0.000 0.000 0.269 47 V C 0.145 176.313 176.094 0.123 0.000 1.043 47 V CA -0.361 61.975 62.300 0.060 0.000 0.906 47 V CB 0.046 31.892 31.823 0.038 0.000 0.995 47 V HN 0.701 nan 8.190 nan 0.000 0.467 48 H N 2.761 121.843 119.070 0.020 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.922 176.193 175.328 -0.095 0.000 1.174 48 H CA -0.379 55.693 56.048 0.040 0.000 1.307 48 H CB 2.050 31.858 29.762 0.078 0.000 1.517 48 H HN 0.727 nan 8.280 nan 0.000 0.554 49 E N 1.690 121.836 120.200 -0.090 0.000 2.085 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 49 E C -0.434 175.828 176.600 -0.564 0.000 0.994 49 E CA 1.156 57.303 56.400 -0.422 0.000 0.801 49 E CB 0.239 29.493 29.700 -0.745 0.000 0.743 49 E HN 0.235 nan 8.360 nan 0.000 0.453 50 F N -0.820 119.140 119.950 0.015 0.000 2.450 50 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 50 F C 0.940 176.717 175.800 -0.038 0.000 1.093 50 F CA -0.809 57.176 58.000 -0.024 0.000 1.003 50 F CB 1.779 40.779 39.000 -0.001 0.000 1.151 50 F HN -0.155 nan 8.300 nan 0.000 0.474 51 G N 1.212 110.100 108.800 0.147 0.000 3.741 51 G HA2 0.145 4.105 3.960 -0.000 0.000 0.263 51 G HA3 0.145 4.105 3.960 -0.000 0.000 0.263 51 G C -0.887 174.046 174.900 0.054 0.000 1.175 51 G CA -0.133 44.998 45.100 0.051 0.000 1.642 51 G HN 0.493 nan 8.290 nan 0.000 0.644 52 D N 0.289 120.738 120.400 0.083 0.000 2.453 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 52 D C 0.071 176.383 176.300 0.020 0.000 1.088 52 D CA -0.606 53.415 54.000 0.034 0.000 0.854 52 D CB 0.680 41.487 40.800 0.011 0.000 1.076 52 D HN 0.201 nan 8.370 nan 0.000 0.533 53 N N 2.666 121.366 118.700 -0.000 0.000 2.273 53 N HA -0.059 4.681 4.740 -0.000 0.000 0.231 53 N C 1.072 176.574 175.510 -0.013 0.000 1.134 53 N CA 0.108 53.153 53.050 -0.009 0.000 0.856 53 N CB 0.512 38.990 38.487 -0.014 0.000 1.068 53 N HN 0.446 nan 8.380 nan 0.000 0.510 54 T N -2.527 112.018 114.554 -0.015 0.000 2.849 54 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 54 T C 1.050 175.741 174.700 -0.016 0.000 1.066 54 T CA 1.003 63.092 62.100 -0.018 0.000 1.130 54 T CB -0.029 68.824 68.868 -0.026 0.000 0.864 54 T HN 0.172 nan 8.240 nan 0.000 0.481 55 A N 0.391 123.204 122.820 -0.013 0.000 3.129 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.282 55 A C 1.032 178.610 177.584 -0.010 0.000 0.948 55 A CA -0.064 51.967 52.037 -0.010 0.000 1.027 55 A CB -0.510 18.486 19.000 -0.007 0.000 1.123 55 A HN 1.238 nan 8.150 nan 0.000 0.485 56 G N -0.684 108.107 108.800 -0.015 0.000 2.645 56 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 56 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 56 G C 1.025 175.908 174.900 -0.028 0.000 1.322 56 G CA -0.115 44.972 45.100 -0.022 0.000 0.898 56 G HN 0.945 nan 8.290 nan 0.000 0.573 57 c N -0.212 118.360 118.600 -0.047 0.000 2.419 57 c HA 0.015 4.585 4.570 -0.000 0.000 0.281 57 c C 3.190 177.244 174.090 -0.061 0.000 1.336 57 c CA 1.931 58.212 56.329 -0.080 0.000 1.770 57 c CB -1.705 40.731 42.510 -0.124 0.000 1.929 57 c HN 0.895 nan 8.230 nan 0.000 0.509 58 T N 1.732 116.271 114.554 -0.025 0.000 2.685 58 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 58 T C 1.760 176.483 174.700 0.038 0.000 1.034 58 T CA 2.173 64.279 62.100 0.009 0.000 1.149 58 T CB -0.434 68.442 68.868 0.013 0.000 0.860 58 T HN 0.792 nan 8.240 nan 0.000 0.449 59 S N 0.899 116.617 115.700 0.031 0.000 2.650 59 S HA 0.400 4.870 4.470 -0.000 0.000 0.219 59 S C 1.848 176.522 174.600 0.124 0.000 0.960 59 S CA 0.277 58.511 58.200 0.056 0.000 0.925 59 S CB -0.191 63.019 63.200 0.015 0.000 0.775 59 S HN 0.492 nan 8.310 nan 0.000 0.525 60 A N 1.119 124.007 122.820 0.113 0.000 2.208 60 A HA 0.572 4.892 4.320 -0.000 0.000 0.209 60 A C 1.483 179.243 177.584 0.293 0.000 1.161 60 A CA 0.359 52.497 52.037 0.169 0.000 0.782 60 A CB -1.104 17.904 19.000 0.014 0.000 0.816 60 A HN 1.401 nan 8.150 nan 0.000 0.477 61 G N -0.448 108.544 108.800 0.320 0.000 2.693 61 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.226 61 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.226 61 G C -2.537 172.533 174.900 0.282 0.000 1.354 61 G CA -0.269 45.017 45.100 0.310 0.000 0.873 61 G HN 0.438 nan 8.290 nan 0.000 0.562 62 P HA 0.259 nan 4.420 nan 0.000 0.293 62 P C -0.057 177.149 177.300 -0.157 0.000 1.304 62 P CA -0.438 62.637 63.100 -0.041 0.000 0.767 62 P CB 0.343 31.956 31.700 -0.146 0.000 1.247 63 H N -0.919 117.852 119.070 -0.498 0.000 3.001 63 H HA 0.010 4.566 4.556 -0.000 0.000 0.334 63 H C 0.171 175.316 175.328 -0.305 0.000 1.034 63 H CA -0.482 55.257 56.048 -0.516 0.000 1.420 63 H CB -0.127 29.358 29.762 -0.462 0.000 1.405 63 H HN 0.353 nan 8.280 nan 0.000 0.593 64 F N 3.683 123.512 119.950 -0.201 0.000 2.546 64 F HA -0.106 4.421 4.527 0.000 0.000 0.388 64 F C 0.354 176.045 175.800 -0.182 0.000 1.051 64 F CA -0.198 57.683 58.000 -0.197 0.000 1.130 64 F CB 0.118 39.033 39.000 -0.142 0.000 1.044 64 F HN 0.529 nan 8.300 nan 0.000 0.553 65 N N 8.576 127.074 118.700 -0.337 0.000 2.733 65 N HA 0.254 4.994 4.740 -0.000 0.000 0.271 65 N C -1.889 173.424 175.510 -0.329 0.000 1.720 65 N CA -1.869 50.959 53.050 -0.369 0.000 0.803 65 N CB 0.523 38.800 38.487 -0.350 0.000 1.208 65 N HN 0.285 nan 8.380 nan 0.000 0.498 66 P HA -0.073 nan 4.420 nan 0.000 0.220 66 P C 0.806 178.026 177.300 -0.133 0.000 1.148 66 P CA 0.780 63.717 63.100 -0.273 0.000 0.803 66 P CB 0.604 32.106 31.700 -0.329 0.000 0.782 67 L N -0.765 120.374 121.223 -0.141 0.000 2.611 67 L HA 0.153 4.493 4.340 -0.000 0.000 0.229 67 L C 0.482 177.329 176.870 -0.038 0.000 1.137 67 L CA -0.065 54.739 54.840 -0.059 0.000 0.901 67 L CB -0.611 41.420 42.059 -0.047 0.000 1.098 67 L HN -0.159 nan 8.230 nan 0.000 0.456 68 S N 0.435 116.109 115.700 -0.044 0.000 3.631 68 S HA -0.201 4.269 4.470 -0.000 0.000 0.366 68 S C 0.509 175.122 174.600 0.021 0.000 0.993 68 S CA 0.598 58.791 58.200 -0.011 0.000 1.167 68 S CB -0.999 62.195 63.200 -0.009 0.000 0.909 68 S HN 0.432 nan 8.310 nan 0.000 0.478 69 R N 0.991 121.526 120.500 0.057 0.000 2.700 69 R HA 0.599 4.939 4.340 -0.000 0.000 0.253 69 R C 0.367 176.702 176.300 0.058 0.000 1.091 69 R CA -0.548 55.572 56.100 0.033 0.000 1.104 69 R CB 0.614 30.902 30.300 -0.020 0.000 1.202 69 R HN 0.239 nan 8.270 nan 0.000 0.532 70 K N 0.131 120.493 120.400 -0.064 0.000 2.126 70 K HA 0.109 4.429 4.320 -0.000 0.000 0.257 70 K C -0.472 175.838 176.600 -0.484 0.000 1.007 70 K CA -0.504 55.709 56.287 -0.124 0.000 0.928 70 K CB 0.552 33.004 32.500 -0.079 0.000 1.013 70 K HN 0.508 nan 8.250 nan 0.000 0.473 71 H N -0.481 118.193 119.070 -0.660 0.000 2.897 71 H HA 0.255 4.811 4.556 -0.000 0.000 0.347 71 H C 0.028 175.150 175.328 -0.343 0.000 1.068 71 H CA 1.177 56.768 56.048 -0.762 0.000 1.426 71 H CB 0.552 30.137 29.762 -0.294 0.000 1.410 71 H HN 0.665 nan 8.280 nan 0.000 0.597 72 G N 1.607 109.796 108.800 -1.019 0.000 2.663 72 G HA2 0.489 4.449 3.960 -0.000 0.000 0.299 72 G HA3 0.489 4.449 3.960 -0.000 0.000 0.299 72 G C -0.496 174.104 174.900 -0.499 0.000 1.372 72 G CA -0.513 44.249 45.100 -0.564 0.000 0.781 72 G HN 0.880 nan 8.290 nan 0.000 0.491 73 G N -0.690 107.978 108.800 -0.219 0.000 2.504 73 G HA2 0.556 4.516 3.960 -0.000 0.000 0.288 73 G HA3 0.556 4.516 3.960 -0.000 0.000 0.288 73 G C -0.846 174.007 174.900 -0.079 0.000 1.182 73 G CA -0.923 44.117 45.100 -0.100 0.000 0.894 73 G HN 0.354 nan 8.290 nan 0.000 0.521 74 P HA -0.093 nan 4.420 nan 0.000 0.219 74 P C 1.091 178.383 177.300 -0.013 0.000 1.146 74 P CA 1.148 64.245 63.100 -0.005 0.000 0.808 74 P CB 0.326 32.051 31.700 0.042 0.000 0.779 75 K N -0.791 119.601 120.400 -0.014 0.000 2.459 75 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 75 K C 0.449 177.033 176.600 -0.028 0.000 1.030 75 K CA 0.121 56.400 56.287 -0.013 0.000 1.026 75 K CB -0.078 32.419 32.500 -0.006 0.000 0.809 75 K HN 0.220 nan 8.250 nan 0.000 0.504 76 D N 1.015 121.386 120.400 -0.049 0.000 2.339 76 D HA -0.045 4.595 4.640 -0.000 0.000 0.245 76 D C 1.035 177.299 176.300 -0.060 0.000 1.115 76 D CA 0.205 54.169 54.000 -0.061 0.000 0.917 76 D CB 1.523 42.267 40.800 -0.093 0.000 1.192 76 D HN 0.025 nan 8.370 nan 0.000 0.428 77 E N 0.844 121.012 120.200 -0.052 0.000 2.076 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 77 E C 0.180 176.741 176.600 -0.065 0.000 0.979 77 E CA 0.832 57.204 56.400 -0.046 0.000 0.807 77 E CB 0.132 29.812 29.700 -0.034 0.000 0.761 77 E HN 0.277 nan 8.360 nan 0.000 0.454 78 E N 0.832 120.985 120.200 -0.079 0.000 1.941 78 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 78 E C -0.993 175.509 176.600 -0.163 0.000 1.113 78 E CA -0.255 56.084 56.400 -0.102 0.000 0.878 78 E CB 0.013 29.659 29.700 -0.090 0.000 1.070 78 E HN 0.271 nan 8.360 nan 0.000 0.399 79 R N 1.512 121.906 120.500 -0.177 0.000 2.712 79 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 79 R C -1.078 175.113 176.300 -0.183 0.000 1.032 79 R CA -0.831 55.112 56.100 -0.261 0.000 0.874 79 R CB 0.437 30.609 30.300 -0.213 0.000 1.256 79 R HN 0.346 nan 8.270 nan 0.000 0.468 80 H N -0.178 118.813 119.070 -0.132 0.000 2.562 80 H HA 0.159 4.715 4.556 -0.000 0.000 0.352 80 H C 0.808 176.027 175.328 -0.183 0.000 1.125 80 H CA -0.582 55.390 56.048 -0.127 0.000 1.379 80 H CB 1.639 31.396 29.762 -0.008 0.000 1.464 80 H HN 0.286 nan 8.280 nan 0.000 0.563 81 V N 2.503 122.309 119.914 -0.179 0.000 2.392 81 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 81 V C 2.195 178.244 176.094 -0.076 0.000 1.059 81 V CA 2.341 64.468 62.300 -0.289 0.000 1.051 81 V CB -0.584 30.844 31.823 -0.658 0.000 0.658 81 V HN 1.059 nan 8.190 nan 0.000 0.455 82 G N -0.721 108.088 108.800 0.014 0.000 3.124 82 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 82 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 82 G C 0.024 174.955 174.900 0.051 0.000 1.181 82 G CA -0.158 44.992 45.100 0.084 0.000 0.803 82 G HN 0.431 nan 8.290 nan 0.000 0.529 83 D N 0.894 121.329 120.400 0.059 0.000 2.435 83 D HA 0.186 4.826 4.640 -0.000 0.000 0.230 83 D C 1.280 177.649 176.300 0.115 0.000 1.215 83 D CA -0.065 53.996 54.000 0.101 0.000 0.947 83 D CB 1.140 41.917 40.800 -0.039 0.000 1.048 83 D HN 0.119 nan 8.370 nan 0.000 0.512 84 L N 1.197 122.522 121.223 0.170 0.000 2.592 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.227 84 L C 1.545 178.539 176.870 0.208 0.000 1.127 84 L CA -0.073 54.879 54.840 0.187 0.000 0.884 84 L CB -0.363 41.836 42.059 0.234 0.000 1.065 84 L HN 0.541 nan 8.230 nan 0.000 0.457 85 G N 0.802 109.720 108.800 0.197 0.000 2.498 85 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 85 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 85 G C -0.261 174.732 174.900 0.155 0.000 1.170 85 G CA -0.417 44.783 45.100 0.167 0.000 0.944 85 G HN 0.271 nan 8.290 nan 0.000 0.567 86 N N -0.124 118.643 118.700 0.111 0.000 2.362 86 N HA 0.663 5.403 4.740 -0.000 0.000 0.299 86 N C -0.070 175.443 175.510 0.005 0.000 1.170 86 N CA 0.270 53.368 53.050 0.080 0.000 0.825 86 N CB 2.195 40.717 38.487 0.059 0.000 1.299 86 N HN 1.304 nan 8.380 nan 0.000 0.502 87 V N -1.948 117.943 119.914 -0.039 0.000 2.864 87 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 87 V C -0.082 175.998 176.094 -0.024 0.000 1.073 87 V CA -0.560 61.647 62.300 -0.155 0.000 0.956 87 V CB 1.641 33.209 31.823 -0.425 0.000 1.023 87 V HN 0.538 nan 8.190 nan 0.000 0.435 88 T N 3.122 117.656 114.554 -0.034 0.000 2.770 88 T HA 0.766 5.116 4.350 -0.000 0.000 0.283 88 T C 0.056 174.769 174.700 0.022 0.000 0.988 88 T CA 0.097 62.208 62.100 0.018 0.000 0.957 88 T CB 1.231 70.098 68.868 -0.001 0.000 0.930 88 T HN 1.328 nan 8.240 nan 0.000 0.443 89 A N 3.655 126.527 122.820 0.086 0.000 2.301 89 A HA 0.647 4.967 4.320 -0.000 0.000 0.312 89 A C 0.028 177.637 177.584 0.041 0.000 1.182 89 A CA -0.733 51.334 52.037 0.050 0.000 0.826 89 A CB 0.468 19.515 19.000 0.077 0.000 1.134 89 A HN 0.736 nan 8.150 nan 0.000 0.501 90 D N 0.766 121.175 120.400 0.016 0.000 2.506 90 D HA 0.156 4.796 4.640 -0.000 0.000 0.272 90 D C 1.258 177.568 176.300 0.015 0.000 1.214 90 D CA -0.278 53.730 54.000 0.013 0.000 1.067 90 D CB 0.656 41.458 40.800 0.003 0.000 1.117 90 D HN 0.656 nan 8.370 nan 0.000 0.578 91 K N 0.176 120.583 120.400 0.011 0.000 2.211 91 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 91 K C 0.678 177.283 176.600 0.008 0.000 1.047 91 K CA 1.341 57.635 56.287 0.011 0.000 0.935 91 K CB -0.138 32.367 32.500 0.008 0.000 0.728 91 K HN 0.254 nan 8.250 nan 0.000 0.452 92 D N 0.808 121.210 120.400 0.003 0.000 2.352 92 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 92 D C 0.649 176.947 176.300 -0.004 0.000 1.055 92 D CA 0.619 54.619 54.000 -0.001 0.000 0.891 92 D CB 0.171 40.969 40.800 -0.004 0.000 0.897 92 D HN 0.346 nan 8.370 nan 0.000 0.529 93 A N -1.230 121.590 122.820 0.000 0.000 2.847 93 A HA -0.146 4.174 4.320 -0.000 0.000 0.263 93 A C 0.132 177.701 177.584 -0.026 0.000 1.391 93 A CA 0.912 52.945 52.037 -0.006 0.000 0.866 93 A CB -2.186 16.809 19.000 -0.007 0.000 1.057 93 A HN 0.289 nan 8.150 nan 0.000 0.673 94 V N -0.788 119.112 119.914 -0.024 0.000 2.555 94 V HA 0.756 4.876 4.120 -0.000 0.000 0.302 94 V C 0.479 176.549 176.094 -0.041 0.000 1.038 94 V CA -0.209 62.069 62.300 -0.037 0.000 0.887 94 V CB 1.882 33.689 31.823 -0.027 0.000 0.991 94 V HN 1.416 nan 8.190 nan 0.000 0.434 95 A N 2.990 125.771 122.820 -0.065 0.000 2.267 95 A HA 0.580 4.900 4.320 -0.000 0.000 0.315 95 A C -0.437 177.097 177.584 -0.084 0.000 1.297 95 A CA -0.603 51.388 52.037 -0.076 0.000 0.865 95 A CB 0.151 19.083 19.000 -0.114 0.000 1.165 95 A HN 0.779 nan 8.150 nan 0.000 0.513 96 D N 2.395 122.759 120.400 -0.059 0.000 2.316 96 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 96 D C -0.358 175.902 176.300 -0.066 0.000 1.171 96 D CA 0.311 54.285 54.000 -0.043 0.000 0.856 96 D CB 1.784 42.574 40.800 -0.017 0.000 1.090 96 D HN 0.193 nan 8.370 nan 0.000 0.476 97 V N 2.038 121.904 119.914 -0.080 0.000 2.394 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 97 V C 0.344 176.442 176.094 0.005 0.000 1.031 97 V CA -0.271 61.957 62.300 -0.120 0.000 0.881 97 V CB 1.617 33.281 31.823 -0.265 0.000 0.982 97 V HN 0.465 nan 8.190 nan 0.000 0.451 98 S N 5.886 121.589 115.700 0.004 0.000 2.673 98 S HA 0.695 5.165 4.470 -0.000 0.000 0.256 98 S C -0.983 173.647 174.600 0.050 0.000 1.141 98 S CA -0.360 57.880 58.200 0.067 0.000 1.109 98 S CB 0.231 63.453 63.200 0.036 0.000 1.101 98 S HN 0.555 nan 8.310 nan 0.000 0.471 99 I N 2.698 123.324 120.570 0.094 0.000 2.892 99 I HA 0.564 4.734 4.170 -0.000 0.000 0.306 99 I C -0.421 175.772 176.117 0.126 0.000 1.078 99 I CA -0.730 60.631 61.300 0.101 0.000 1.032 99 I CB 2.406 40.489 38.000 0.138 0.000 1.229 99 I HN 0.509 nan 8.210 nan 0.000 0.435 100 E N 2.936 123.201 120.200 0.107 0.000 2.260 100 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 100 E C -1.957 174.708 176.600 0.108 0.000 0.887 100 E CA -0.514 55.952 56.400 0.109 0.000 0.777 100 E CB 2.072 31.814 29.700 0.070 0.000 1.205 100 E HN 0.563 nan 8.360 nan 0.000 0.414 101 D N 1.485 121.963 120.400 0.129 0.000 2.738 101 D HA 0.333 4.973 4.640 -0.000 0.000 0.237 101 D C -0.561 175.801 176.300 0.104 0.000 1.123 101 D CA -0.473 53.595 54.000 0.113 0.000 0.856 101 D CB 1.928 42.808 40.800 0.134 0.000 1.552 101 D HN 0.220 nan 8.370 nan 0.000 0.480 102 S N 1.176 116.924 115.700 0.080 0.000 2.554 102 S HA 0.111 4.581 4.470 -0.000 0.000 0.226 102 S C 1.163 175.813 174.600 0.085 0.000 0.980 102 S CA -0.298 57.949 58.200 0.079 0.000 0.939 102 S CB 0.654 63.891 63.200 0.062 0.000 0.832 102 S HN 0.385 nan 8.310 nan 0.000 0.486 103 V N 1.980 121.934 119.914 0.066 0.000 2.922 103 V HA 0.248 4.368 4.120 -0.000 0.000 0.242 103 V C 0.996 177.114 176.094 0.040 0.000 1.094 103 V CA 0.276 62.596 62.300 0.034 0.000 1.106 103 V CB -0.225 31.567 31.823 -0.053 0.000 0.799 103 V HN 0.540 nan 8.190 nan 0.000 0.474 104 I N -1.257 119.351 120.570 0.063 0.000 3.079 104 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 104 I C 0.135 176.335 176.117 0.138 0.000 1.094 104 I CA 0.344 61.704 61.300 0.100 0.000 1.295 104 I CB 1.030 39.090 38.000 0.101 0.000 1.443 104 I HN 0.120 nan 8.210 nan 0.000 0.607 105 S N 1.889 117.669 115.700 0.134 0.000 2.588 105 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 105 S C -0.173 174.452 174.600 0.041 0.000 1.157 105 S CA -0.854 57.409 58.200 0.105 0.000 0.824 105 S CB 1.548 64.826 63.200 0.129 0.000 1.126 105 S HN 0.697 nan 8.310 nan 0.000 0.464 106 L N 2.415 123.656 121.223 0.029 0.000 2.653 106 L HA 0.354 4.694 4.340 -0.000 0.000 0.231 106 L C 0.305 177.176 176.870 0.002 0.000 1.153 106 L CA 0.087 54.920 54.840 -0.011 0.000 0.933 106 L CB -0.181 41.884 42.059 0.011 0.000 1.175 106 L HN 0.713 nan 8.230 nan 0.000 0.473 107 S N -1.794 113.920 115.700 0.023 0.000 2.567 107 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 107 S C -0.261 174.355 174.600 0.026 0.000 1.152 107 S CA -0.129 58.082 58.200 0.018 0.000 0.835 107 S CB 2.102 65.311 63.200 0.014 0.000 1.115 107 S HN 0.342 nan 8.310 nan 0.000 0.459 108 G N 1.619 110.428 108.800 0.014 0.000 2.627 108 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 108 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 108 G C -0.211 174.703 174.900 0.022 0.000 1.331 108 G CA 0.400 45.497 45.100 -0.005 0.000 0.891 108 G HN 0.795 nan 8.290 nan 0.000 0.539 109 D N -0.233 120.147 120.400 -0.034 0.000 2.263 109 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 109 D C 1.726 178.177 176.300 0.252 0.000 0.971 109 D CA 1.514 55.535 54.000 0.035 0.000 0.867 109 D CB -0.176 40.571 40.800 -0.088 0.000 0.929 109 D HN 0.631 nan 8.370 nan 0.000 0.492 110 H N -1.357 117.793 119.070 0.134 0.000 2.520 110 H HA 0.219 4.775 4.556 -0.000 0.000 0.284 110 H C 0.370 175.853 175.328 0.258 0.000 1.037 110 H CA -0.848 55.328 56.048 0.213 0.000 1.168 110 H CB 0.405 30.220 29.762 0.089 0.000 1.497 110 H HN 0.014 nan 8.280 nan 0.000 0.547 111 C N 2.485 121.932 119.300 0.243 0.000 2.596 111 C HA -0.017 4.443 4.460 -0.000 0.000 0.414 111 C C 2.039 176.998 174.990 -0.053 0.000 1.396 111 C CA -0.046 59.012 59.018 0.068 0.000 1.698 111 C CB -1.134 26.610 27.740 0.007 0.000 2.572 111 C HN 0.677 nan 8.230 nan 0.000 0.604 112 I N 4.259 124.741 120.570 -0.146 0.000 3.956 112 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 112 I C 0.523 176.443 176.117 -0.329 0.000 1.302 112 I CA -0.139 60.980 61.300 -0.302 0.000 1.122 112 I CB -0.412 37.415 38.000 -0.289 0.000 1.013 112 I HN 0.460 nan 8.210 nan 0.000 0.405 113 I N 3.391 123.811 120.570 -0.251 0.000 2.648 113 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 113 I C 1.482 177.497 176.117 -0.170 0.000 1.153 113 I CA 1.259 62.439 61.300 -0.200 0.000 1.426 113 I CB 0.669 38.591 38.000 -0.131 0.000 1.381 113 I HN 0.535 nan 8.210 nan 0.000 0.571 114 G N 4.983 113.701 108.800 -0.136 0.000 2.159 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 114 G C 0.319 175.148 174.900 -0.118 0.000 0.977 114 G CA -0.220 44.818 45.100 -0.102 0.000 0.652 114 G HN 0.622 nan 8.290 nan 0.000 0.531 115 R N -0.742 119.654 120.500 -0.174 0.000 2.943 115 R HA 0.710 5.050 4.340 -0.000 0.000 0.246 115 R C -0.565 175.668 176.300 -0.111 0.000 1.201 115 R CA -0.467 55.524 56.100 -0.182 0.000 1.056 115 R CB 0.940 31.022 30.300 -0.363 0.000 1.243 115 R HN 0.115 nan 8.270 nan 0.000 0.498 116 T N 1.598 116.114 114.554 -0.064 0.000 2.824 116 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 116 T C -0.832 173.860 174.700 -0.014 0.000 0.995 116 T CA -0.584 61.498 62.100 -0.031 0.000 1.009 116 T CB 1.134 69.992 68.868 -0.017 0.000 0.955 116 T HN 0.153 nan 8.240 nan 0.000 0.452 117 L N 4.556 125.761 121.223 -0.030 0.000 2.307 117 L HA 0.733 5.073 4.340 -0.000 0.000 0.282 117 L C -1.069 175.754 176.870 -0.078 0.000 1.051 117 L CA -0.266 54.538 54.840 -0.059 0.000 0.804 117 L CB 1.093 43.130 42.059 -0.037 0.000 1.197 117 L HN 0.441 nan 8.230 nan 0.000 0.431 118 V N 5.425 125.289 119.914 -0.084 0.000 2.623 118 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 118 V C -0.727 175.331 176.094 -0.060 0.000 1.054 118 V CA -0.796 61.424 62.300 -0.133 0.000 0.882 118 V CB 1.898 33.544 31.823 -0.294 0.000 1.002 118 V HN 0.552 nan 8.190 nan 0.000 0.424 119 V N 5.210 125.106 119.914 -0.030 0.000 2.394 119 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 119 V C -0.083 176.016 176.094 0.009 0.000 1.031 119 V CA -0.177 62.201 62.300 0.130 0.000 0.881 119 V CB 1.016 32.934 31.823 0.158 0.000 0.982 119 V HN 0.889 nan 8.190 nan 0.000 0.451 120 H N 3.956 123.138 119.070 0.188 0.000 2.495 120 H HA 0.240 4.796 4.556 -0.000 0.000 0.350 120 H C 0.736 176.225 175.328 0.268 0.000 1.202 120 H CA 0.035 56.209 56.048 0.210 0.000 1.322 120 H CB 1.742 31.654 29.762 0.251 0.000 1.544 120 H HN 0.794 nan 8.280 nan 0.000 0.565 121 E N 1.278 121.685 120.200 0.347 0.000 2.106 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 121 E C -0.283 176.456 176.600 0.231 0.000 0.984 121 E CA 1.087 57.660 56.400 0.288 0.000 0.806 121 E CB 0.393 30.203 29.700 0.183 0.000 0.750 121 E HN 0.460 nan 8.360 nan 0.000 0.458 122 K N -0.631 119.868 120.400 0.165 0.000 2.316 122 K HA 0.576 4.896 4.320 -0.000 0.000 0.234 122 K C -0.754 175.848 176.600 0.003 0.000 1.054 122 K CA -0.644 55.657 56.287 0.023 0.000 0.879 122 K CB 1.476 34.000 32.500 0.040 0.000 1.252 122 K HN -0.013 nan 8.250 nan 0.000 0.471 123 A N 1.008 123.802 122.820 -0.043 0.000 2.371 123 A HA 0.091 4.411 4.320 -0.000 0.000 0.257 123 A C -0.545 177.071 177.584 0.054 0.000 1.089 123 A CA -0.108 51.923 52.037 -0.010 0.000 0.794 123 A CB 0.190 19.173 19.000 -0.029 0.000 1.029 123 A HN 0.660 nan 8.150 nan 0.000 0.488 124 D N 1.173 121.635 120.400 0.102 0.000 2.295 124 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 124 D C 0.174 176.554 176.300 0.134 0.000 1.154 124 D CA -0.285 53.815 54.000 0.166 0.000 0.857 124 D CB 1.062 42.045 40.800 0.305 0.000 1.117 124 D HN 0.512 nan 8.370 nan 0.000 0.468 125 D N 3.914 124.380 120.400 0.111 0.000 2.352 125 D HA -0.076 4.564 4.640 -0.000 0.000 0.232 125 D C 1.142 177.504 176.300 0.104 0.000 1.055 125 D CA -0.110 53.939 54.000 0.083 0.000 0.891 125 D CB -0.644 40.188 40.800 0.052 0.000 0.897 125 D HN 0.576 nan 8.370 nan 0.000 0.529 126 L N -1.327 120.001 121.223 0.175 0.000 3.843 126 L HA -0.233 4.107 4.340 -0.000 0.000 0.411 126 L C 1.288 178.193 176.870 0.057 0.000 1.205 126 L CA 0.212 55.116 54.840 0.108 0.000 0.945 126 L CB -2.375 39.707 42.059 0.038 0.000 1.929 126 L HN 0.395 nan 8.230 nan 0.000 0.934 127 G N -0.482 108.422 108.800 0.174 0.000 2.143 127 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 127 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 127 G C 0.559 175.480 174.900 0.035 0.000 0.991 127 G CA 0.704 45.866 45.100 0.103 0.000 0.689 127 G HN 0.563 nan 8.290 nan 0.000 0.522 128 K N -0.024 120.397 120.400 0.035 0.000 2.498 128 K HA 0.365 4.685 4.320 -0.000 0.000 0.207 128 K C 2.091 178.701 176.600 0.016 0.000 1.033 128 K CA 0.307 56.604 56.287 0.016 0.000 1.138 128 K CB 0.571 33.078 32.500 0.011 0.000 0.860 128 K HN 0.258 nan 8.250 nan 0.000 0.490 129 G N 0.290 109.103 108.800 0.021 0.000 2.551 129 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 129 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 129 G C 1.082 175.986 174.900 0.007 0.000 1.137 129 G CA 0.464 45.572 45.100 0.014 0.000 0.798 129 G HN 0.397 nan 8.290 nan 0.000 0.536 130 G N 0.117 108.921 108.800 0.005 0.000 2.184 130 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 130 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 130 G C 0.317 175.216 174.900 -0.001 0.000 0.975 130 G CA 0.658 45.758 45.100 0.001 0.000 0.642 130 G HN 1.017 nan 8.290 nan 0.000 0.536 131 N N -0.346 118.354 118.700 -0.001 0.000 2.531 131 N HA 0.476 5.216 4.740 -0.000 0.000 0.290 131 N C 0.933 176.438 175.510 -0.007 0.000 1.257 131 N CA -0.316 52.732 53.050 -0.004 0.000 0.863 131 N CB 0.586 39.070 38.487 -0.005 0.000 1.320 131 N HN 0.223 nan 8.380 nan 0.000 0.538 132 E N -0.311 119.883 120.200 -0.009 0.000 2.085 132 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 132 E C 0.744 177.331 176.600 -0.022 0.000 0.994 132 E CA 1.441 57.833 56.400 -0.013 0.000 0.801 132 E CB -0.055 29.637 29.700 -0.012 0.000 0.743 132 E HN 0.698 nan 8.360 nan 0.000 0.453 133 E N 1.066 121.249 120.200 -0.028 0.000 2.097 133 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 133 E C 2.094 178.654 176.600 -0.067 0.000 1.000 133 E CA 1.340 57.710 56.400 -0.050 0.000 0.804 133 E CB -0.359 29.316 29.700 -0.041 0.000 0.740 133 E HN 0.093 nan 8.360 nan 0.000 0.454 134 S N -1.006 114.674 115.700 -0.035 0.000 2.374 134 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 134 S C 1.974 176.583 174.600 0.015 0.000 1.037 134 S CA 2.305 60.498 58.200 -0.012 0.000 1.024 134 S CB -0.761 62.447 63.200 0.013 0.000 0.861 134 S HN 0.617 nan 8.310 nan 0.000 0.456 135 T N -1.575 112.984 114.554 0.009 0.000 3.113 135 T HA 0.160 4.510 4.350 -0.000 0.000 0.263 135 T C 1.392 176.119 174.700 0.045 0.000 1.143 135 T CA 0.641 62.757 62.100 0.027 0.000 1.090 135 T CB -0.096 68.774 68.868 0.004 0.000 0.922 135 T HN 0.460 nan 8.240 nan 0.000 0.521 136 K N 0.884 121.269 120.400 -0.025 0.000 2.266 136 K HA 0.125 4.445 4.320 -0.000 0.000 0.209 136 K C 2.122 178.522 176.600 -0.334 0.000 1.065 136 K CA 1.085 57.332 56.287 -0.067 0.000 0.946 136 K CB 0.328 32.762 32.500 -0.110 0.000 1.069 136 K HN 0.426 nan 8.250 nan 0.000 0.472 137 T N -2.782 111.500 114.554 -0.453 0.000 3.091 137 T HA 0.237 4.587 4.350 -0.000 0.000 0.277 137 T C 1.155 175.470 174.700 -0.643 0.000 0.996 137 T CA 0.328 62.021 62.100 -0.678 0.000 0.897 137 T CB 0.910 69.541 68.868 -0.395 0.000 1.109 137 T HN 0.348 nan 8.240 nan 0.000 0.534 138 G N 2.809 111.274 108.800 -0.558 0.000 2.187 138 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 138 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 138 G C 0.435 175.286 174.900 -0.081 0.000 1.000 138 G CA 0.210 45.190 45.100 -0.201 0.000 0.718 138 G HN 0.693 nan 8.290 nan 0.000 0.519 139 N N -2.294 116.344 118.700 -0.104 0.000 2.725 139 N HA -0.289 4.451 4.740 -0.000 0.000 0.249 139 N C 1.430 176.931 175.510 -0.014 0.000 1.103 139 N CA 1.339 54.363 53.050 -0.043 0.000 0.707 139 N CB -1.297 37.182 38.487 -0.014 0.000 1.043 139 N HN 1.466 nan 8.380 nan 0.000 0.553 140 A N -0.010 122.786 122.820 -0.040 0.000 2.209 140 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 140 A C 1.577 179.229 177.584 0.112 0.000 1.158 140 A CA 1.694 53.741 52.037 0.017 0.000 0.742 140 A CB -0.226 18.731 19.000 -0.071 0.000 0.790 140 A HN 1.149 nan 8.150 nan 0.000 0.472 141 G N -0.448 108.413 108.800 0.101 0.000 2.598 141 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.244 141 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.244 141 G C 0.354 175.424 174.900 0.283 0.000 1.302 141 G CA 0.287 45.482 45.100 0.158 0.000 0.903 141 G HN 1.743 nan 8.290 nan 0.000 0.575 142 S N -0.278 115.547 115.700 0.209 0.000 2.589 142 S HA 0.498 4.968 4.470 -0.000 0.000 0.265 142 S C 0.550 175.240 174.600 0.150 0.000 1.342 142 S CA 0.396 58.701 58.200 0.175 0.000 1.005 142 S CB 0.825 64.082 63.200 0.094 0.000 0.909 142 S HN 0.834 nan 8.310 nan 0.000 0.555 143 R N 1.735 122.240 120.500 0.007 0.000 2.296 143 R HA 0.284 4.624 4.340 -0.000 0.000 0.327 143 R C 0.619 176.857 176.300 -0.104 0.000 1.137 143 R CA -0.276 55.711 56.100 -0.189 0.000 1.020 143 R CB -0.080 30.089 30.300 -0.218 0.000 1.110 143 R HN 0.630 nan 8.270 nan 0.000 0.499 144 L N 1.196 122.374 121.223 -0.075 0.000 2.093 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 L C 0.942 177.778 176.870 -0.056 0.000 1.085 144 L CA 0.967 55.784 54.840 -0.038 0.000 0.755 144 L CB -0.142 41.908 42.059 -0.014 0.000 0.904 144 L HN 0.616 nan 8.230 nan 0.000 0.435 145 A N -1.360 121.412 122.820 -0.081 0.000 2.605 145 A HA 0.585 4.905 4.320 -0.000 0.000 0.294 145 A C -1.047 176.487 177.584 -0.084 0.000 1.062 145 A CA -0.534 51.463 52.037 -0.067 0.000 0.682 145 A CB 1.131 20.104 19.000 -0.044 0.000 1.278 145 A HN 0.239 nan 8.150 nan 0.000 0.410 146 c N -0.851 117.706 118.600 -0.071 0.000 3.320 146 c HA 1.072 5.642 4.570 -0.000 0.000 0.335 146 c C 0.115 174.178 174.090 -0.044 0.000 1.430 146 c CA -0.122 56.162 56.329 -0.075 0.000 1.271 146 c CB 1.212 43.651 42.510 -0.118 0.000 1.609 146 c HN 2.565 nan 8.230 nan 0.000 0.457 147 G N -0.339 108.440 108.800 -0.036 0.000 2.632 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.292 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.292 147 G C -1.720 173.169 174.900 -0.017 0.000 1.465 147 G CA -0.433 44.654 45.100 -0.020 0.000 0.824 147 G HN 1.331 nan 8.290 nan 0.000 0.509 148 V N 1.552 121.456 119.914 -0.016 0.000 2.530 148 V HA 0.293 4.413 4.120 -0.000 0.000 0.282 148 V C 0.684 176.765 176.094 -0.022 0.000 1.048 148 V CA -0.376 61.909 62.300 -0.024 0.000 0.997 148 V CB 1.215 33.025 31.823 -0.022 0.000 0.987 148 V HN 0.553 nan 8.190 nan 0.000 0.477 149 I N 4.751 125.292 120.570 -0.048 0.000 2.421 149 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 149 I C 1.041 177.119 176.117 -0.064 0.000 1.089 149 I CA 0.593 61.859 61.300 -0.057 0.000 1.354 149 I CB 0.432 38.318 38.000 -0.190 0.000 1.413 149 I HN 0.757 nan 8.210 nan 0.000 0.513 150 G N 6.743 115.530 108.800 -0.021 0.000 2.441 150 G HA2 0.649 4.609 3.960 -0.000 0.000 0.334 150 G HA3 0.649 4.609 3.960 -0.000 0.000 0.334 150 G C -0.318 174.575 174.900 -0.011 0.000 1.161 150 G CA -0.813 44.274 45.100 -0.022 0.000 0.935 150 G HN 0.470 nan 8.290 nan 0.000 0.488 151 I N 0.947 121.509 120.570 -0.014 0.000 2.648 151 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 151 I C 0.889 177.014 176.117 0.013 0.000 1.153 151 I CA 0.186 61.485 61.300 -0.001 0.000 1.426 151 I CB 1.044 39.042 38.000 -0.003 0.000 1.381 151 I HN 0.514 nan 8.210 nan 0.000 0.571 152 A N 5.985 128.822 122.820 0.027 0.000 2.387 152 A HA 0.537 4.857 4.320 -0.000 0.000 0.303 152 A C -0.543 177.063 177.584 0.036 0.000 1.145 152 A CA -0.597 51.458 52.037 0.030 0.000 0.801 152 A CB 1.605 20.627 19.000 0.036 0.000 1.342 152 A HN 0.715 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.821 119.800 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 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481