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_G 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 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N 0.954 115.541 114.554 0.056 0.000 2.946 2 T HA 0.440 4.790 4.350 -0.000 0.000 0.311 2 T C -0.164 174.586 174.700 0.085 0.000 1.063 2 T CA 0.363 62.497 62.100 0.056 0.000 1.139 2 T CB 0.505 69.395 68.868 0.037 0.000 0.994 2 T HN 0.434 nan 8.240 nan 0.000 0.547 3 K N 0.996 121.448 120.400 0.086 0.000 2.318 3 K HA 0.742 5.062 4.320 -0.000 0.000 0.249 3 K C -0.466 176.188 176.600 0.089 0.000 0.942 3 K CA -1.031 55.329 56.287 0.122 0.000 0.808 3 K CB 2.450 35.029 32.500 0.132 0.000 1.189 3 K HN 0.825 nan 8.250 nan 0.000 0.428 4 A N 1.160 124.055 122.820 0.125 0.000 2.437 4 A HA 0.887 5.207 4.320 -0.000 0.000 0.292 4 A C -1.468 176.218 177.584 0.170 0.000 1.173 4 A CA -0.745 51.340 52.037 0.079 0.000 0.785 4 A CB 1.957 20.908 19.000 -0.081 0.000 1.351 4 A HN 0.420 nan 8.150 nan 0.000 0.431 5 V N -1.411 118.584 119.914 0.136 0.000 3.204 5 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 5 V C -1.673 174.490 176.094 0.117 0.000 1.328 5 V CA -0.095 62.283 62.300 0.130 0.000 1.035 5 V CB 1.733 33.564 31.823 0.014 0.000 1.095 5 V HN 1.899 nan 8.190 nan 0.000 0.442 6 C N 4.982 124.350 119.300 0.113 0.000 2.701 6 C HA 0.795 5.255 4.460 -0.000 0.000 0.336 6 C C -1.200 173.809 174.990 0.032 0.000 1.123 6 C CA -0.265 58.803 59.018 0.083 0.000 1.326 6 C CB 0.870 28.711 27.740 0.169 0.000 1.833 6 C HN 0.885 nan 8.230 nan 0.000 0.473 7 V N 7.096 127.017 119.914 0.012 0.000 2.347 7 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 7 V C 0.057 176.151 176.094 -0.000 0.000 1.021 7 V CA -0.236 62.063 62.300 -0.001 0.000 0.847 7 V CB 1.272 33.091 31.823 -0.008 0.000 0.990 7 V HN 0.771 nan 8.190 nan 0.000 0.444 8 L N 5.866 127.091 121.223 0.002 0.000 2.292 8 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 8 L C 0.076 176.938 176.870 -0.013 0.000 1.065 8 L CA -0.124 54.715 54.840 -0.001 0.000 0.806 8 L CB 0.875 42.944 42.059 0.018 0.000 1.175 8 L HN 0.583 nan 8.230 nan 0.000 0.431 9 K N 1.359 121.747 120.400 -0.021 0.000 2.551 9 K HA 0.783 5.103 4.320 -0.000 0.000 0.269 9 K C -0.534 176.047 176.600 -0.032 0.000 0.949 9 K CA -0.698 55.575 56.287 -0.024 0.000 0.849 9 K CB 2.613 35.101 32.500 -0.020 0.000 1.411 9 K HN 0.708 nan 8.250 nan 0.000 0.432 10 G N -0.118 108.664 108.800 -0.030 0.000 2.815 10 G HA2 0.161 4.121 3.960 -0.000 0.000 0.305 10 G HA3 0.161 4.121 3.960 -0.000 0.000 0.305 10 G C -0.604 174.281 174.900 -0.025 0.000 1.277 10 G CA -0.427 44.653 45.100 -0.033 0.000 0.795 10 G HN 0.512 nan 8.290 nan 0.000 0.528 11 D N 0.001 120.388 120.400 -0.023 0.000 2.162 11 D HA 0.059 4.699 4.640 -0.000 0.000 0.203 11 D C 1.836 178.128 176.300 -0.014 0.000 0.967 11 D CA 1.266 55.257 54.000 -0.016 0.000 0.840 11 D CB -0.192 40.600 40.800 -0.013 0.000 0.972 11 D HN 0.424 nan 8.370 nan 0.000 0.482 12 G N 1.303 110.094 108.800 -0.015 0.000 2.514 12 G HA2 0.152 4.112 3.960 -0.000 0.000 0.245 12 G HA3 0.152 4.112 3.960 -0.000 0.000 0.245 12 G C -1.490 173.400 174.900 -0.016 0.000 1.488 12 G CA -0.242 44.850 45.100 -0.013 0.000 1.063 12 G HN 0.040 nan 8.290 nan 0.000 0.557 13 P HA 0.163 nan 4.420 nan 0.000 0.261 13 P C 0.052 177.336 177.300 -0.027 0.000 1.268 13 P CA -0.139 62.949 63.100 -0.019 0.000 0.833 13 P CB 0.334 32.025 31.700 -0.015 0.000 1.231 14 V N 2.959 122.852 119.914 -0.035 0.000 2.485 14 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 14 V C 0.553 176.625 176.094 -0.035 0.000 1.022 14 V CA 0.616 62.889 62.300 -0.046 0.000 1.067 14 V CB -0.183 31.603 31.823 -0.062 0.000 0.967 14 V HN 0.334 nan 8.190 nan 0.000 0.479 15 Q N 3.887 123.668 119.800 -0.033 0.000 2.426 15 Q HA 0.819 5.159 4.340 -0.000 0.000 0.278 15 Q C -0.555 175.432 176.000 -0.022 0.000 1.007 15 Q CA -0.905 54.884 55.803 -0.024 0.000 0.850 15 Q CB 2.660 31.386 28.738 -0.020 0.000 1.427 15 Q HN 0.788 nan 8.270 nan 0.000 0.391 16 G N 0.882 109.673 108.800 -0.015 0.000 2.506 16 G HA2 0.563 4.522 3.960 -0.000 0.000 0.292 16 G HA3 0.563 4.522 3.960 -0.000 0.000 0.292 16 G C -1.762 173.127 174.900 -0.019 0.000 1.425 16 G CA -0.831 44.259 45.100 -0.017 0.000 0.788 16 G HN 0.537 nan 8.290 nan 0.000 0.490 17 I N 1.120 121.667 120.570 -0.038 0.000 2.447 17 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 17 I C -0.846 175.196 176.117 -0.124 0.000 1.023 17 I CA -0.786 60.476 61.300 -0.063 0.000 1.083 17 I CB 1.812 39.772 38.000 -0.067 0.000 1.245 17 I HN 0.138 nan 8.210 nan 0.000 0.434 18 I N 5.974 126.463 120.570 -0.135 0.000 2.406 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 18 I C -0.207 175.632 176.117 -0.462 0.000 0.999 18 I CA -0.595 60.534 61.300 -0.286 0.000 1.124 18 I CB 1.529 39.431 38.000 -0.163 0.000 1.289 18 I HN 0.528 nan 8.210 nan 0.000 0.441 19 N N 6.003 124.189 118.700 -0.857 0.000 2.466 19 N HA 0.589 5.329 4.740 -0.000 0.000 0.294 19 N C -1.218 173.677 175.510 -1.024 0.000 1.129 19 N CA -0.252 52.206 53.050 -0.987 0.000 0.931 19 N CB 2.176 39.654 38.487 -1.682 0.000 1.193 19 N HN 0.248 nan 8.380 nan 0.000 0.500 20 F N 0.062 119.794 119.950 -0.363 0.000 2.556 20 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 20 F C 0.302 176.159 175.800 0.095 0.000 1.106 20 F CA -0.731 57.233 58.000 -0.060 0.000 0.911 20 F CB 2.271 41.258 39.000 -0.022 0.000 1.190 20 F HN 0.294 nan 8.300 nan 0.000 0.448 21 E N 2.561 123.018 120.200 0.428 0.000 2.263 21 E HA 0.254 4.604 4.350 -0.000 0.000 0.268 21 E C -1.576 175.175 176.600 0.253 0.000 0.884 21 E CA -0.621 55.988 56.400 0.348 0.000 0.766 21 E CB 1.849 31.807 29.700 0.431 0.000 1.196 21 E HN 0.727 nan 8.360 nan 0.000 0.416 22 Q N 5.064 124.972 119.800 0.180 0.000 2.932 22 Q HA 0.223 4.563 4.340 -0.000 0.000 0.248 22 Q C -0.098 175.961 176.000 0.098 0.000 0.982 22 Q CA -0.249 55.635 55.803 0.134 0.000 0.730 22 Q CB 0.656 29.465 28.738 0.119 0.000 1.249 22 Q HN 0.523 nan 8.270 nan 0.000 0.476 23 K N 0.753 121.207 120.400 0.090 0.000 2.113 23 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 23 K C -0.193 176.437 176.600 0.050 0.000 1.047 23 K CA 1.240 57.566 56.287 0.065 0.000 0.928 23 K CB 0.201 32.732 32.500 0.053 0.000 0.716 23 K HN 0.540 nan 8.250 nan 0.000 0.446 24 E N 0.021 120.250 120.200 0.049 0.000 2.191 24 E HA 0.086 4.436 4.350 -0.000 0.000 0.274 24 E C 0.282 176.904 176.600 0.036 0.000 0.948 24 E CA -0.320 56.103 56.400 0.038 0.000 0.802 24 E CB 1.846 31.566 29.700 0.033 0.000 1.137 24 E HN -0.091 nan 8.360 nan 0.000 0.397 25 S N 2.715 118.431 115.700 0.027 0.000 2.434 25 S HA -0.305 4.165 4.470 -0.000 0.000 0.250 25 S C 1.150 175.763 174.600 0.021 0.000 1.102 25 S CA 2.634 60.847 58.200 0.021 0.000 1.104 25 S CB -0.127 63.081 63.200 0.014 0.000 0.957 25 S HN 0.646 nan 8.310 nan 0.000 0.456 26 N N -0.378 118.336 118.700 0.023 0.000 2.381 26 N HA 0.286 5.026 4.740 -0.000 0.000 0.257 26 N C -0.026 175.506 175.510 0.037 0.000 1.409 26 N CA 0.584 53.648 53.050 0.024 0.000 0.836 26 N CB 0.469 38.960 38.487 0.007 0.000 1.384 26 N HN 0.345 nan 8.380 nan 0.000 0.490 27 G N 0.412 109.238 108.800 0.044 0.000 2.570 27 G HA2 0.339 4.298 3.960 -0.000 0.000 0.276 27 G HA3 0.339 4.298 3.960 -0.000 0.000 0.276 27 G C -2.454 172.487 174.900 0.068 0.000 1.346 27 G CA -0.728 44.402 45.100 0.050 0.000 1.034 27 G HN 0.125 nan 8.290 nan 0.000 0.512 28 P HA 0.335 nan 4.420 nan 0.000 0.274 28 P C -0.693 176.677 177.300 0.115 0.000 1.246 28 P CA -0.436 62.718 63.100 0.089 0.000 0.795 28 P CB 1.215 32.959 31.700 0.074 0.000 1.006 29 V N 1.916 121.918 119.914 0.147 0.000 2.409 29 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 29 V C 0.224 176.450 176.094 0.221 0.000 1.020 29 V CA -0.652 61.769 62.300 0.202 0.000 0.848 29 V CB 1.171 33.144 31.823 0.250 0.000 0.990 29 V HN 0.406 nan 8.190 nan 0.000 0.430 30 K N 3.247 123.795 120.400 0.247 0.000 2.249 30 K HA 0.625 4.945 4.320 -0.000 0.000 0.280 30 K C -0.961 175.856 176.600 0.361 0.000 1.033 30 K CA -0.398 56.049 56.287 0.268 0.000 0.946 30 K CB 1.679 34.311 32.500 0.220 0.000 1.005 30 K HN 0.476 nan 8.250 nan 0.000 0.469 31 V N 4.051 124.125 119.914 0.268 0.000 2.409 31 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 31 V C -1.006 175.193 176.094 0.174 0.000 1.017 31 V CA -0.888 61.432 62.300 0.032 0.000 0.841 31 V CB 0.109 31.902 31.823 -0.049 0.000 1.003 31 V HN 0.902 nan 8.190 nan 0.000 0.426 32 W N 3.477 124.667 121.300 -0.183 0.000 3.029 32 W HA 0.984 5.644 4.660 -0.000 0.000 0.339 32 W C -0.002 176.447 176.519 -0.116 0.000 1.198 32 W CA -0.289 56.985 57.345 -0.118 0.000 1.148 32 W CB 1.714 31.130 29.460 -0.074 0.000 1.451 32 W HN 0.966 nan 8.180 nan 0.000 0.564 33 G N 0.305 109.101 108.800 -0.007 0.000 2.356 33 G HA2 0.402 4.362 3.960 -0.000 0.000 0.288 33 G HA3 0.402 4.362 3.960 -0.000 0.000 0.288 33 G C -1.804 173.077 174.900 -0.032 0.000 1.302 33 G CA -0.339 44.699 45.100 -0.104 0.000 0.887 33 G HN 0.952 nan 8.290 nan 0.000 0.521 34 S N -1.377 114.297 115.700 -0.043 0.000 2.599 34 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 34 S C -1.033 173.540 174.600 -0.045 0.000 1.105 34 S CA -0.712 57.466 58.200 -0.037 0.000 0.899 34 S CB 1.252 64.443 63.200 -0.015 0.000 1.100 34 S HN 0.791 nan 8.310 nan 0.000 0.482 35 I N 3.534 124.072 120.570 -0.054 0.000 2.500 35 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 35 I C -0.390 175.693 176.117 -0.056 0.000 1.063 35 I CA -0.723 60.545 61.300 -0.052 0.000 1.062 35 I CB 1.958 39.919 38.000 -0.065 0.000 1.223 35 I HN 0.620 nan 8.210 nan 0.000 0.435 36 K N 3.588 123.961 120.400 -0.044 0.000 2.168 36 K HA 0.832 5.152 4.320 -0.000 0.000 0.239 36 K C 0.765 177.336 176.600 -0.049 0.000 0.999 36 K CA -0.196 56.067 56.287 -0.040 0.000 0.900 36 K CB 1.652 34.136 32.500 -0.026 0.000 1.111 36 K HN 0.700 nan 8.250 nan 0.000 0.452 37 G N 0.178 108.954 108.800 -0.041 0.000 2.159 37 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 37 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 37 G C -0.269 174.591 174.900 -0.067 0.000 0.977 37 G CA 0.132 45.207 45.100 -0.043 0.000 0.652 37 G HN 0.398 nan 8.290 nan 0.000 0.531 38 L N 1.975 123.141 121.223 -0.095 0.000 2.312 38 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 38 L C 1.375 178.244 176.870 -0.001 0.000 1.070 38 L CA -0.320 54.415 54.840 -0.175 0.000 0.805 38 L CB 1.360 43.219 42.059 -0.333 0.000 1.174 38 L HN 0.339 nan 8.230 nan 0.000 0.434 39 T N -0.727 113.894 114.554 0.111 0.000 2.916 39 T HA 0.062 4.412 4.350 -0.000 0.000 0.303 39 T C 0.130 174.974 174.700 0.241 0.000 1.025 39 T CA -0.723 61.478 62.100 0.169 0.000 1.142 39 T CB 0.837 69.804 68.868 0.165 0.000 0.947 39 T HN 0.645 nan 8.240 nan 0.000 0.544 40 E N 1.547 121.816 120.200 0.115 0.000 2.608 40 E HA 0.340 4.690 4.350 -0.000 0.000 0.259 40 E C 0.744 177.372 176.600 0.047 0.000 0.951 40 E CA 0.828 57.276 56.400 0.079 0.000 0.945 40 E CB -0.587 29.136 29.700 0.038 0.000 0.916 40 E HN 1.134 nan 8.360 nan 0.000 0.477 41 G N 2.573 111.385 108.800 0.019 0.000 2.315 41 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.296 41 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.296 41 G C -1.152 173.666 174.900 -0.137 0.000 1.289 41 G CA -0.645 44.410 45.100 -0.074 0.000 0.996 41 G HN 0.534 nan 8.290 nan 0.000 0.487 42 L N 1.220 122.311 121.223 -0.219 0.000 2.334 42 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 42 L C -0.107 176.537 176.870 -0.378 0.000 1.075 42 L CA -0.771 53.959 54.840 -0.184 0.000 0.804 42 L CB 1.263 43.267 42.059 -0.090 0.000 1.174 42 L HN 0.540 nan 8.230 nan 0.000 0.438 43 H N 1.593 120.674 119.070 0.018 0.000 2.782 43 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 43 H C 0.014 175.384 175.328 0.069 0.000 1.038 43 H CA -0.657 55.424 56.048 0.055 0.000 1.255 43 H CB 2.072 31.861 29.762 0.046 0.000 1.623 43 H HN 0.765 nan 8.280 nan 0.000 0.525 44 G N 1.709 110.633 108.800 0.206 0.000 2.391 44 G HA2 0.125 4.085 3.960 -0.000 0.000 0.234 44 G HA3 0.125 4.085 3.960 -0.000 0.000 0.234 44 G C -0.907 174.008 174.900 0.026 0.000 1.284 44 G CA 0.207 45.335 45.100 0.045 0.000 0.873 44 G HN 0.368 nan 8.290 nan 0.000 0.549 45 F N 2.389 122.044 119.950 -0.492 0.000 2.612 45 F HA 0.490 5.017 4.527 -0.000 0.000 0.332 45 F C -0.288 175.278 175.800 -0.391 0.000 1.167 45 F CA -0.973 56.859 58.000 -0.279 0.000 0.970 45 F CB 1.263 40.215 39.000 -0.081 0.000 1.234 45 F HN 0.638 nan 8.300 nan 0.000 0.453 46 H N 2.511 121.577 119.070 -0.006 0.000 2.928 46 H HA 0.691 5.247 4.556 -0.000 0.000 0.371 46 H C -1.338 173.967 175.328 -0.038 0.000 1.186 46 H CA -1.379 54.605 56.048 -0.106 0.000 1.134 46 H CB 2.128 31.678 29.762 -0.352 0.000 1.824 46 H HN 0.185 nan 8.280 nan 0.000 0.554 47 V N 2.839 122.812 119.914 0.099 0.000 2.311 47 V HA 0.127 4.247 4.120 -0.000 0.000 0.275 47 V C 0.059 176.246 176.094 0.156 0.000 1.022 47 V CA -0.479 61.880 62.300 0.098 0.000 0.830 47 V CB 0.053 31.911 31.823 0.059 0.000 1.012 47 V HN 0.731 nan 8.190 nan 0.000 0.452 48 H N 2.544 121.639 119.070 0.042 0.000 2.508 48 H HA 0.184 4.740 4.556 -0.000 0.000 0.358 48 H C 0.991 176.248 175.328 -0.118 0.000 1.212 48 H CA -0.230 55.845 56.048 0.046 0.000 1.356 48 H CB 1.959 31.771 29.762 0.084 0.000 1.525 48 H HN 0.706 nan 8.280 nan 0.000 0.578 49 E N 1.499 121.625 120.200 -0.123 0.000 2.049 49 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 49 E C -0.402 175.877 176.600 -0.535 0.000 1.007 49 E CA 1.223 57.334 56.400 -0.482 0.000 0.809 49 E CB 0.164 29.377 29.700 -0.811 0.000 0.749 49 E HN 0.252 nan 8.360 nan 0.000 0.450 50 F N -0.661 119.275 119.950 -0.023 0.000 2.421 50 F HA 0.406 4.933 4.527 -0.000 0.000 0.337 50 F C 1.031 176.797 175.800 -0.058 0.000 1.105 50 F CA -0.676 57.294 58.000 -0.051 0.000 1.049 50 F CB 1.664 40.651 39.000 -0.023 0.000 1.139 50 F HN -0.098 nan 8.300 nan 0.000 0.479 51 G N 1.116 109.993 108.800 0.129 0.000 3.709 51 G HA2 0.068 4.028 3.960 -0.000 0.000 0.272 51 G HA3 0.068 4.028 3.960 -0.000 0.000 0.272 51 G C -0.687 174.237 174.900 0.041 0.000 1.259 51 G CA -0.161 44.961 45.100 0.037 0.000 1.512 51 G HN 0.514 nan 8.290 nan 0.000 0.625 52 D N 0.155 120.601 120.400 0.077 0.000 2.427 52 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 52 D C 0.391 176.698 176.300 0.012 0.000 1.076 52 D CA -0.587 53.425 54.000 0.020 0.000 0.849 52 D CB 0.409 41.196 40.800 -0.021 0.000 1.052 52 D HN 0.259 nan 8.370 nan 0.000 0.515 53 N N 2.456 121.151 118.700 -0.008 0.000 2.251 53 N HA -0.066 4.674 4.740 -0.000 0.000 0.217 53 N C 0.999 176.497 175.510 -0.020 0.000 1.124 53 N CA 0.092 53.133 53.050 -0.015 0.000 0.843 53 N CB 0.439 38.915 38.487 -0.019 0.000 1.024 53 N HN 0.385 nan 8.380 nan 0.000 0.501 54 T N -2.735 111.805 114.554 -0.023 0.000 2.929 54 T HA 0.023 4.373 4.350 -0.000 0.000 0.271 54 T C 0.958 175.645 174.700 -0.022 0.000 1.085 54 T CA 0.726 62.811 62.100 -0.026 0.000 1.125 54 T CB 0.014 68.862 68.868 -0.034 0.000 0.874 54 T HN 0.177 nan 8.240 nan 0.000 0.494 55 A N 0.468 123.276 122.820 -0.019 0.000 3.214 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 55 A C 1.086 178.661 177.584 -0.015 0.000 0.969 55 A CA -0.150 51.878 52.037 -0.015 0.000 0.986 55 A CB -0.559 18.434 19.000 -0.012 0.000 1.073 55 A HN 1.102 nan 8.150 nan 0.000 0.487 56 G N -0.389 108.399 108.800 -0.019 0.000 2.575 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 56 G C 0.997 175.876 174.900 -0.035 0.000 1.264 56 G CA 0.183 45.267 45.100 -0.026 0.000 0.935 56 G HN 1.022 nan 8.290 nan 0.000 0.568 57 c N 0.306 118.874 118.600 -0.053 0.000 2.562 57 c HA 0.253 4.823 4.570 -0.000 0.000 0.266 57 c C 2.967 177.015 174.090 -0.070 0.000 1.382 57 c CA 1.371 57.648 56.329 -0.087 0.000 1.742 57 c CB -1.420 41.006 42.510 -0.139 0.000 1.812 57 c HN 0.802 nan 8.230 nan 0.000 0.559 58 T N 1.502 116.039 114.554 -0.028 0.000 2.867 58 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 58 T C 1.903 176.626 174.700 0.039 0.000 1.057 58 T CA 1.873 63.976 62.100 0.006 0.000 1.136 58 T CB -0.252 68.623 68.868 0.012 0.000 0.874 58 T HN 0.752 nan 8.240 nan 0.000 0.466 59 S N 1.187 116.906 115.700 0.031 0.000 2.607 59 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 59 S C 2.016 176.700 174.600 0.140 0.000 0.969 59 S CA 0.342 58.577 58.200 0.058 0.000 0.927 59 S CB -0.271 62.934 63.200 0.009 0.000 0.772 59 S HN 0.452 nan 8.310 nan 0.000 0.533 60 A N 1.319 124.205 122.820 0.111 0.000 2.167 60 A HA 0.525 4.845 4.320 -0.000 0.000 0.214 60 A C 1.589 179.331 177.584 0.263 0.000 1.151 60 A CA 0.559 52.687 52.037 0.151 0.000 0.735 60 A CB -1.226 17.761 19.000 -0.021 0.000 0.802 60 A HN 1.378 nan 8.150 nan 0.000 0.467 61 G N -0.478 108.491 108.800 0.281 0.000 2.645 61 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.239 61 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.239 61 G C -2.405 172.646 174.900 0.252 0.000 1.331 61 G CA -0.196 45.066 45.100 0.270 0.000 0.890 61 G HN 0.497 nan 8.290 nan 0.000 0.572 62 P HA 0.221 nan 4.420 nan 0.000 0.275 62 P C -0.075 177.138 177.300 -0.146 0.000 1.266 62 P CA -0.234 62.829 63.100 -0.061 0.000 0.793 62 P CB 0.270 31.886 31.700 -0.140 0.000 1.074 63 H N -0.671 118.133 119.070 -0.442 0.000 2.897 63 H HA 0.036 4.592 4.556 -0.000 0.000 0.347 63 H C 0.139 175.297 175.328 -0.283 0.000 1.068 63 H CA -0.508 55.236 56.048 -0.508 0.000 1.426 63 H CB 0.014 29.538 29.762 -0.396 0.000 1.410 63 H HN 0.370 nan 8.280 nan 0.000 0.597 64 F N 3.432 123.266 119.950 -0.193 0.000 2.518 64 F HA -0.091 4.436 4.527 -0.000 0.000 0.375 64 F C 0.272 175.947 175.800 -0.208 0.000 1.097 64 F CA -0.247 57.636 58.000 -0.194 0.000 1.108 64 F CB 0.043 38.965 39.000 -0.130 0.000 1.078 64 F HN 0.523 nan 8.300 nan 0.000 0.564 65 N N 8.383 126.870 118.700 -0.355 0.000 2.790 65 N HA 0.274 5.014 4.740 -0.000 0.000 0.256 65 N C -2.053 173.225 175.510 -0.387 0.000 1.409 65 N CA -1.838 50.942 53.050 -0.451 0.000 0.799 65 N CB 0.721 38.907 38.487 -0.502 0.000 1.170 65 N HN 0.273 nan 8.380 nan 0.000 0.507 66 P HA 0.088 nan 4.420 nan 0.000 0.245 66 P C 0.070 177.268 177.300 -0.169 0.000 1.212 66 P CA 0.469 63.374 63.100 -0.324 0.000 0.774 66 P CB 0.394 31.843 31.700 -0.419 0.000 0.999 67 L N -1.527 119.596 121.223 -0.168 0.000 3.229 67 L HA 0.242 4.582 4.340 -0.000 0.000 0.286 67 L C 0.664 177.504 176.870 -0.050 0.000 1.239 67 L CA -0.230 54.561 54.840 -0.082 0.000 1.035 67 L CB -0.197 41.817 42.059 -0.076 0.000 1.408 67 L HN -0.267 nan 8.230 nan 0.000 0.593 68 S N 0.448 116.113 115.700 -0.058 0.000 3.214 68 S HA -0.239 4.231 4.470 -0.000 0.000 0.342 68 S C 0.927 175.539 174.600 0.019 0.000 1.204 68 S CA 1.087 59.272 58.200 -0.025 0.000 0.984 68 S CB -1.084 62.105 63.200 -0.018 0.000 0.975 68 S HN 0.528 nan 8.310 nan 0.000 0.607 69 R N 0.969 121.493 120.500 0.039 0.000 2.649 69 R HA 0.391 4.731 4.340 -0.000 0.000 0.270 69 R C 0.578 176.950 176.300 0.119 0.000 1.105 69 R CA -0.273 55.856 56.100 0.049 0.000 1.193 69 R CB 0.489 30.795 30.300 0.009 0.000 1.120 69 R HN 0.223 nan 8.270 nan 0.000 0.561 70 K N 0.563 120.971 120.400 0.012 0.000 2.090 70 K HA 0.075 4.395 4.320 -0.000 0.000 0.250 70 K C -0.138 176.229 176.600 -0.387 0.000 1.004 70 K CA -0.606 55.650 56.287 -0.051 0.000 0.919 70 K CB 0.496 32.973 32.500 -0.037 0.000 1.045 70 K HN 0.442 nan 8.250 nan 0.000 0.471 71 H N -0.483 118.171 119.070 -0.693 0.000 2.972 71 H HA 0.223 4.779 4.556 -0.000 0.000 0.343 71 H C 0.012 175.128 175.328 -0.354 0.000 1.054 71 H CA 1.287 56.852 56.048 -0.804 0.000 1.412 71 H CB 0.442 29.966 29.762 -0.396 0.000 1.385 71 H HN 0.676 nan 8.280 nan 0.000 0.600 72 G N 1.609 109.852 108.800 -0.927 0.000 2.606 72 G HA2 0.481 4.441 3.960 -0.000 0.000 0.300 72 G HA3 0.481 4.441 3.960 -0.000 0.000 0.300 72 G C -0.412 174.183 174.900 -0.508 0.000 1.360 72 G CA -0.490 44.263 45.100 -0.578 0.000 0.783 72 G HN 0.881 nan 8.290 nan 0.000 0.484 73 G N -0.663 107.984 108.800 -0.254 0.000 2.562 73 G HA2 0.547 4.507 3.960 -0.000 0.000 0.275 73 G HA3 0.547 4.507 3.960 -0.000 0.000 0.275 73 G C -0.691 174.161 174.900 -0.081 0.000 1.196 73 G CA -0.715 44.305 45.100 -0.133 0.000 0.908 73 G HN 0.389 nan 8.290 nan 0.000 0.524 74 P HA -0.074 nan 4.420 nan 0.000 0.223 74 P C 0.735 178.035 177.300 0.000 0.000 1.144 74 P CA 1.107 64.214 63.100 0.012 0.000 0.783 74 P CB 0.353 32.085 31.700 0.053 0.000 0.771 75 K N -0.499 119.894 120.400 -0.013 0.000 2.414 75 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 75 K C -0.015 176.569 176.600 -0.026 0.000 1.026 75 K CA -0.136 56.145 56.287 -0.011 0.000 1.108 75 K CB 0.336 32.835 32.500 -0.003 0.000 0.855 75 K HN 0.173 nan 8.250 nan 0.000 0.517 76 D N 0.831 121.202 120.400 -0.048 0.000 2.387 76 D HA 0.034 4.674 4.640 -0.000 0.000 0.251 76 D C 1.285 177.552 176.300 -0.054 0.000 1.141 76 D CA -0.166 53.799 54.000 -0.059 0.000 0.987 76 D CB 1.122 41.867 40.800 -0.092 0.000 1.116 76 D HN -0.141 nan 8.370 nan 0.000 0.491 77 E N 0.097 120.267 120.200 -0.050 0.000 2.042 77 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 77 E C 0.047 176.615 176.600 -0.054 0.000 0.974 77 E CA 0.785 57.160 56.400 -0.041 0.000 0.806 77 E CB 0.114 29.796 29.700 -0.030 0.000 0.769 77 E HN 0.266 nan 8.360 nan 0.000 0.451 78 E N 1.129 121.289 120.200 -0.066 0.000 1.856 78 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 78 E C -0.832 175.690 176.600 -0.130 0.000 1.137 78 E CA -0.210 56.144 56.400 -0.078 0.000 1.007 78 E CB -0.187 29.473 29.700 -0.067 0.000 1.117 78 E HN 0.184 nan 8.360 nan 0.000 0.438 79 R N 0.976 121.398 120.500 -0.130 0.000 2.888 79 R HA 0.542 4.882 4.340 -0.000 0.000 0.264 79 R C -0.663 175.577 176.300 -0.100 0.000 1.045 79 R CA -0.906 55.080 56.100 -0.191 0.000 0.962 79 R CB 0.991 31.197 30.300 -0.157 0.000 1.210 79 R HN 0.257 nan 8.270 nan 0.000 0.479 80 H N -0.396 118.621 119.070 -0.088 0.000 2.487 80 H HA 0.140 4.696 4.556 -0.000 0.000 0.333 80 H C 0.940 176.169 175.328 -0.165 0.000 1.114 80 H CA -0.931 55.051 56.048 -0.110 0.000 1.310 80 H CB 2.071 31.826 29.762 -0.012 0.000 1.462 80 H HN 0.256 nan 8.280 nan 0.000 0.516 81 V N 2.822 122.627 119.914 -0.180 0.000 2.469 81 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 81 V C 2.249 178.310 176.094 -0.054 0.000 1.064 81 V CA 2.330 64.467 62.300 -0.272 0.000 1.066 81 V CB -0.652 30.800 31.823 -0.617 0.000 0.667 81 V HN 1.075 nan 8.190 nan 0.000 0.461 82 G N -0.680 108.137 108.800 0.029 0.000 2.572 82 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 82 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 82 G C 0.352 175.297 174.900 0.075 0.000 1.133 82 G CA -0.012 45.153 45.100 0.108 0.000 0.791 82 G HN 0.493 nan 8.290 nan 0.000 0.538 83 D N 0.873 121.324 120.400 0.085 0.000 2.349 83 D HA 0.120 4.760 4.640 -0.000 0.000 0.266 83 D C 0.994 177.370 176.300 0.127 0.000 1.293 83 D CA 0.157 54.235 54.000 0.130 0.000 0.926 83 D CB 1.318 42.145 40.800 0.046 0.000 1.090 83 D HN 0.137 nan 8.370 nan 0.000 0.502 84 L N 1.529 122.858 121.223 0.178 0.000 2.700 84 L HA 0.210 4.550 4.340 -0.000 0.000 0.234 84 L C 1.585 178.584 176.870 0.216 0.000 1.156 84 L CA -0.171 54.788 54.840 0.199 0.000 0.946 84 L CB -0.178 42.039 42.059 0.263 0.000 1.216 84 L HN 0.595 nan 8.230 nan 0.000 0.493 85 G N 1.031 109.941 108.800 0.183 0.000 2.527 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.262 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.262 85 G C -0.228 174.753 174.900 0.134 0.000 1.153 85 G CA -0.375 44.809 45.100 0.140 0.000 0.954 85 G HN 0.289 nan 8.290 nan 0.000 0.552 86 N N -0.053 118.698 118.700 0.084 0.000 2.265 86 N HA 0.638 5.378 4.740 -0.000 0.000 0.300 86 N C -0.190 175.300 175.510 -0.034 0.000 1.148 86 N CA 0.258 53.336 53.050 0.047 0.000 0.772 86 N CB 2.450 40.955 38.487 0.031 0.000 1.434 86 N HN 1.228 nan 8.380 nan 0.000 0.481 87 V N -1.596 118.263 119.914 -0.093 0.000 2.919 87 V HA 0.730 4.850 4.120 -0.000 0.000 0.316 87 V C 0.022 176.077 176.094 -0.064 0.000 1.077 87 V CA -0.519 61.661 62.300 -0.201 0.000 0.977 87 V CB 1.716 33.249 31.823 -0.483 0.000 1.039 87 V HN 0.552 nan 8.190 nan 0.000 0.441 88 T N 2.686 117.203 114.554 -0.062 0.000 2.786 88 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 88 T C -0.004 174.701 174.700 0.009 0.000 0.992 88 T CA 0.052 62.147 62.100 -0.007 0.000 0.954 88 T CB 1.243 70.100 68.868 -0.019 0.000 0.934 88 T HN 1.290 nan 8.240 nan 0.000 0.440 89 A N 3.836 126.699 122.820 0.071 0.000 2.309 89 A HA 0.552 4.872 4.320 -0.000 0.000 0.290 89 A C 0.623 178.229 177.584 0.036 0.000 1.206 89 A CA -0.862 51.210 52.037 0.058 0.000 0.850 89 A CB 0.019 19.090 19.000 0.119 0.000 1.118 89 A HN 0.892 nan 8.150 nan 0.000 0.523 90 D N 2.236 122.645 120.400 0.014 0.000 2.223 90 D HA -0.084 4.556 4.640 -0.000 0.000 0.250 90 D C 1.112 177.421 176.300 0.015 0.000 1.287 90 D CA 0.450 54.455 54.000 0.009 0.000 0.977 90 D CB 0.345 41.146 40.800 0.002 0.000 1.177 90 D HN 0.554 nan 8.370 nan 0.000 0.536 91 K N -1.559 118.847 120.400 0.010 0.000 2.366 91 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 91 K C 0.105 176.712 176.600 0.011 0.000 1.044 91 K CA 0.661 56.955 56.287 0.011 0.000 0.973 91 K CB -0.055 32.449 32.500 0.007 0.000 0.767 91 K HN 0.172 nan 8.250 nan 0.000 0.475 92 D N 1.329 121.733 120.400 0.007 0.000 2.325 92 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 92 D C 0.238 176.540 176.300 0.004 0.000 1.122 92 D CA 0.667 54.670 54.000 0.005 0.000 0.850 92 D CB 0.645 41.446 40.800 0.001 0.000 0.921 92 D HN 0.354 nan 8.370 nan 0.000 0.513 93 A N -0.484 122.343 122.820 0.010 0.000 2.872 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.273 93 A C 0.143 177.723 177.584 -0.007 0.000 1.442 93 A CA 0.504 52.547 52.037 0.010 0.000 0.801 93 A CB -1.980 17.023 19.000 0.005 0.000 1.031 93 A HN 0.181 nan 8.150 nan 0.000 0.582 94 V N -0.846 119.065 119.914 -0.006 0.000 2.588 94 V HA 0.765 4.884 4.120 -0.000 0.000 0.304 94 V C 0.370 176.452 176.094 -0.021 0.000 1.042 94 V CA -0.241 62.048 62.300 -0.018 0.000 0.877 94 V CB 1.897 33.711 31.823 -0.014 0.000 0.996 94 V HN 1.496 nan 8.190 nan 0.000 0.425 95 A N 3.059 125.854 122.820 -0.041 0.000 2.273 95 A HA 0.665 4.985 4.320 -0.000 0.000 0.315 95 A C -0.579 176.964 177.584 -0.068 0.000 1.256 95 A CA -0.572 51.431 52.037 -0.056 0.000 0.851 95 A CB 0.370 19.320 19.000 -0.084 0.000 1.172 95 A HN 0.761 nan 8.150 nan 0.000 0.508 96 D N 2.632 123.002 120.400 -0.050 0.000 2.359 96 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 96 D C -0.323 175.946 176.300 -0.052 0.000 1.118 96 D CA 0.173 54.153 54.000 -0.034 0.000 0.844 96 D CB 1.790 42.584 40.800 -0.009 0.000 1.059 96 D HN 0.211 nan 8.370 nan 0.000 0.493 97 V N 1.918 121.792 119.914 -0.066 0.000 2.465 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 97 V C 0.501 176.611 176.094 0.026 0.000 1.045 97 V CA -0.096 62.150 62.300 -0.089 0.000 0.938 97 V CB 1.559 33.260 31.823 -0.203 0.000 0.986 97 V HN 0.450 nan 8.190 nan 0.000 0.467 98 S N 5.388 121.100 115.700 0.021 0.000 2.680 98 S HA 0.720 5.190 4.470 -0.000 0.000 0.262 98 S C -1.024 173.608 174.600 0.052 0.000 1.138 98 S CA -0.360 57.882 58.200 0.070 0.000 1.072 98 S CB 0.288 63.508 63.200 0.033 0.000 1.097 98 S HN 0.569 nan 8.310 nan 0.000 0.468 99 I N 2.617 123.241 120.570 0.090 0.000 2.994 99 I HA 0.504 4.674 4.170 -0.000 0.000 0.306 99 I C -0.798 175.386 176.117 0.111 0.000 1.195 99 I CA -0.688 60.665 61.300 0.089 0.000 1.001 99 I CB 2.573 40.639 38.000 0.110 0.000 1.244 99 I HN 0.444 nan 8.210 nan 0.000 0.437 100 E N 3.334 123.590 120.200 0.095 0.000 2.246 100 E HA 0.336 4.686 4.350 -0.000 0.000 0.266 100 E C -1.740 174.919 176.600 0.100 0.000 0.880 100 E CA -0.615 55.844 56.400 0.099 0.000 0.762 100 E CB 2.763 32.504 29.700 0.068 0.000 1.180 100 E HN 0.433 nan 8.360 nan 0.000 0.416 101 D N 1.152 121.624 120.400 0.120 0.000 2.819 101 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 101 D C -0.111 176.256 176.300 0.111 0.000 1.160 101 D CA -0.426 53.640 54.000 0.111 0.000 0.858 101 D CB 1.891 42.769 40.800 0.132 0.000 1.610 101 D HN 0.417 nan 8.370 nan 0.000 0.481 102 S N 1.120 116.875 115.700 0.091 0.000 2.559 102 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 102 S C 1.389 176.054 174.600 0.110 0.000 1.000 102 S CA -0.144 58.112 58.200 0.093 0.000 0.948 102 S CB 0.494 63.736 63.200 0.070 0.000 0.870 102 S HN 0.280 nan 8.310 nan 0.000 0.497 103 V N 2.675 122.650 119.914 0.101 0.000 2.426 103 V HA 0.210 4.330 4.120 -0.000 0.000 0.242 103 V C 1.534 177.716 176.094 0.147 0.000 1.036 103 V CA 0.690 63.049 62.300 0.098 0.000 1.044 103 V CB -0.597 31.225 31.823 -0.001 0.000 0.688 103 V HN 0.689 nan 8.190 nan 0.000 0.462 104 I N -1.231 119.413 120.570 0.123 0.000 3.378 104 I HA 0.506 4.676 4.170 -0.000 0.000 0.284 104 I C 0.219 176.450 176.117 0.189 0.000 1.157 104 I CA 0.299 61.694 61.300 0.159 0.000 1.193 104 I CB 0.826 38.916 38.000 0.150 0.000 1.461 104 I HN 0.187 nan 8.210 nan 0.000 0.674 105 S N 0.694 116.494 115.700 0.166 0.000 2.595 105 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 105 S C -0.449 174.187 174.600 0.062 0.000 1.145 105 S CA -0.844 57.429 58.200 0.122 0.000 0.825 105 S CB 1.227 64.499 63.200 0.120 0.000 1.107 105 S HN 0.668 nan 8.310 nan 0.000 0.461 106 L N 2.587 123.835 121.223 0.042 0.000 2.872 106 L HA 0.422 4.762 4.340 -0.000 0.000 0.245 106 L C 0.085 176.959 176.870 0.007 0.000 1.211 106 L CA -0.062 54.779 54.840 0.001 0.000 1.013 106 L CB -0.138 41.929 42.059 0.013 0.000 1.326 106 L HN 0.687 nan 8.230 nan 0.000 0.525 107 S N -1.999 113.714 115.700 0.021 0.000 2.597 107 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 107 S C -0.185 174.422 174.600 0.011 0.000 1.132 107 S CA -0.185 58.023 58.200 0.013 0.000 0.835 107 S CB 1.806 65.012 63.200 0.010 0.000 1.092 107 S HN 0.412 nan 8.310 nan 0.000 0.457 108 G N 1.889 110.691 108.800 0.003 0.000 2.642 108 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.231 108 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.231 108 G C 0.152 175.055 174.900 0.005 0.000 1.338 108 G CA 0.565 45.655 45.100 -0.016 0.000 0.883 108 G HN 0.848 nan 8.290 nan 0.000 0.570 109 D N -0.128 120.240 120.400 -0.053 0.000 2.154 109 D HA -0.123 4.517 4.640 -0.000 0.000 0.190 109 D C 1.751 178.182 176.300 0.220 0.000 1.003 109 D CA 2.045 56.052 54.000 0.011 0.000 0.849 109 D CB -0.307 40.409 40.800 -0.140 0.000 0.942 109 D HN 0.685 nan 8.370 nan 0.000 0.446 110 H N -0.938 118.197 119.070 0.108 0.000 2.555 110 H HA 0.192 4.748 4.556 -0.000 0.000 0.283 110 H C 0.551 176.012 175.328 0.221 0.000 1.037 110 H CA -1.011 55.150 56.048 0.188 0.000 1.169 110 H CB 0.008 29.822 29.762 0.087 0.000 1.375 110 H HN 0.029 nan 8.280 nan 0.000 0.582 111 C N 2.505 121.944 119.300 0.231 0.000 2.523 111 C HA -0.036 4.424 4.460 -0.000 0.000 0.406 111 C C 2.080 177.081 174.990 0.018 0.000 1.449 111 C CA -0.112 58.958 59.018 0.086 0.000 1.588 111 C CB -1.437 26.320 27.740 0.028 0.000 2.514 111 C HN 0.718 nan 8.230 nan 0.000 0.606 112 I N 4.391 124.922 120.570 -0.064 0.000 3.968 112 I HA 0.322 4.492 4.170 -0.000 0.000 0.328 112 I C 0.609 176.569 176.117 -0.261 0.000 1.290 112 I CA -0.037 61.148 61.300 -0.193 0.000 1.163 112 I CB -0.314 37.574 38.000 -0.187 0.000 1.024 112 I HN 0.464 nan 8.210 nan 0.000 0.413 113 I N 3.846 124.290 120.570 -0.211 0.000 2.587 113 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 113 I C 1.359 177.383 176.117 -0.155 0.000 1.134 113 I CA 1.311 62.497 61.300 -0.190 0.000 1.410 113 I CB 0.452 38.373 38.000 -0.131 0.000 1.392 113 I HN 0.574 nan 8.210 nan 0.000 0.545 114 G N 5.119 113.833 108.800 -0.143 0.000 2.176 114 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 114 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 114 G C 0.321 175.150 174.900 -0.118 0.000 0.986 114 G CA -0.436 44.600 45.100 -0.106 0.000 0.643 114 G HN 0.575 nan 8.290 nan 0.000 0.522 115 R N -0.528 119.868 120.500 -0.173 0.000 2.944 115 R HA 0.753 5.093 4.340 -0.000 0.000 0.233 115 R C -0.476 175.755 176.300 -0.114 0.000 1.346 115 R CA -0.305 55.686 56.100 -0.181 0.000 1.082 115 R CB 0.838 30.929 30.300 -0.348 0.000 1.434 115 R HN 0.116 nan 8.270 nan 0.000 0.510 116 T N 1.383 115.895 114.554 -0.070 0.000 2.829 116 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 116 T C -1.140 173.552 174.700 -0.012 0.000 0.999 116 T CA -0.619 61.459 62.100 -0.036 0.000 0.983 116 T CB 1.341 70.195 68.868 -0.022 0.000 0.968 116 T HN 0.143 nan 8.240 nan 0.000 0.446 117 L N 4.527 125.730 121.223 -0.033 0.000 2.275 117 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 117 L C -1.007 175.821 176.870 -0.069 0.000 1.046 117 L CA -0.270 54.535 54.840 -0.057 0.000 0.805 117 L CB 0.887 42.917 42.059 -0.049 0.000 1.193 117 L HN 0.447 nan 8.230 nan 0.000 0.426 118 V N 5.290 125.173 119.914 -0.052 0.000 2.680 118 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 118 V C -0.728 175.370 176.094 0.008 0.000 1.052 118 V CA -0.830 61.415 62.300 -0.093 0.000 0.908 118 V CB 1.988 33.661 31.823 -0.250 0.000 1.001 118 V HN 0.526 nan 8.190 nan 0.000 0.431 119 V N 4.582 124.500 119.914 0.007 0.000 2.350 119 V HA 0.506 4.626 4.120 -0.000 0.000 0.285 119 V C -0.094 176.032 176.094 0.054 0.000 1.014 119 V CA -0.213 62.183 62.300 0.161 0.000 0.831 119 V CB 0.762 32.677 31.823 0.154 0.000 1.000 119 V HN 0.927 nan 8.190 nan 0.000 0.433 120 H N 3.479 122.642 119.070 0.155 0.000 2.544 120 H HA 0.218 4.774 4.556 -0.000 0.000 0.365 120 H C 0.798 176.269 175.328 0.238 0.000 1.268 120 H CA 0.405 56.564 56.048 0.185 0.000 1.400 120 H CB 1.712 31.619 29.762 0.241 0.000 1.538 120 H HN 0.803 nan 8.280 nan 0.000 0.597 121 E N 1.363 121.769 120.200 0.343 0.000 2.028 121 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 121 E C -0.185 176.607 176.600 0.321 0.000 0.988 121 E CA 0.955 57.541 56.400 0.311 0.000 0.799 121 E CB 0.307 30.123 29.700 0.193 0.000 0.755 121 E HN 0.434 nan 8.360 nan 0.000 0.447 122 K N 0.004 120.531 120.400 0.211 0.000 2.148 122 K HA 0.496 4.816 4.320 -0.000 0.000 0.239 122 K C -0.498 176.134 176.600 0.052 0.000 1.018 122 K CA -0.430 55.905 56.287 0.080 0.000 0.923 122 K CB 1.355 33.900 32.500 0.074 0.000 1.117 122 K HN 0.086 nan 8.250 nan 0.000 0.477 123 A N 1.077 123.885 122.820 -0.020 0.000 2.371 123 A HA 0.075 4.395 4.320 -0.000 0.000 0.257 123 A C -0.513 177.109 177.584 0.062 0.000 1.089 123 A CA -0.252 51.781 52.037 -0.006 0.000 0.794 123 A CB 0.303 19.278 19.000 -0.041 0.000 1.029 123 A HN 0.687 nan 8.150 nan 0.000 0.488 124 D N 0.867 121.328 120.400 0.102 0.000 2.277 124 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 124 D C -0.088 176.295 176.300 0.139 0.000 1.134 124 D CA -0.278 53.829 54.000 0.177 0.000 0.863 124 D CB 1.065 42.039 40.800 0.289 0.000 1.143 124 D HN 0.490 nan 8.370 nan 0.000 0.458 125 D N 4.025 124.508 120.400 0.137 0.000 2.413 125 D HA -0.005 4.635 4.640 -0.000 0.000 0.237 125 D C 1.079 177.429 176.300 0.082 0.000 1.171 125 D CA -0.293 53.760 54.000 0.088 0.000 0.839 125 D CB -0.725 40.113 40.800 0.064 0.000 0.950 125 D HN 0.545 nan 8.370 nan 0.000 0.499 126 L N -0.822 120.460 121.223 0.099 0.000 4.245 126 L HA -0.269 4.071 4.340 -0.000 0.000 0.438 126 L C 1.060 177.867 176.870 -0.105 0.000 1.121 126 L CA 0.581 55.394 54.840 -0.046 0.000 0.984 126 L CB -2.218 39.811 42.059 -0.050 0.000 1.873 126 L HN 0.545 nan 8.230 nan 0.000 1.054 127 G N 0.160 109.011 108.800 0.084 0.000 2.422 127 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.290 127 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.290 127 G C 0.551 175.459 174.900 0.013 0.000 1.059 127 G CA 0.448 45.607 45.100 0.098 0.000 1.242 127 G HN 0.404 nan 8.290 nan 0.000 0.520 128 K N -0.461 119.953 120.400 0.023 0.000 2.608 128 K HA 0.156 4.476 4.320 -0.000 0.000 0.214 128 K C 2.088 178.694 176.600 0.011 0.000 1.469 128 K CA 0.393 56.683 56.287 0.005 0.000 1.012 128 K CB 0.080 32.578 32.500 -0.003 0.000 1.211 128 K HN 0.752 nan 8.250 nan 0.000 0.627 129 G N 1.585 110.398 108.800 0.021 0.000 2.621 129 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.215 129 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.215 129 G C 1.199 176.105 174.900 0.010 0.000 1.127 129 G CA 1.407 46.517 45.100 0.016 0.000 0.747 129 G HN 0.423 nan 8.290 nan 0.000 0.561 130 G N 0.301 109.105 108.800 0.007 0.000 2.609 130 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.235 130 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.235 130 G C 0.686 175.588 174.900 0.003 0.000 1.177 130 G CA 0.776 45.878 45.100 0.004 0.000 0.707 130 G HN 1.163 nan 8.290 nan 0.000 0.513 131 N N 0.942 119.645 118.700 0.005 0.000 2.354 131 N HA 0.396 5.136 4.740 -0.000 0.000 0.246 131 N C 0.997 176.508 175.510 0.001 0.000 1.285 131 N CA 0.578 53.630 53.050 0.003 0.000 0.925 131 N CB 0.382 38.870 38.487 0.003 0.000 1.174 131 N HN 0.465 nan 8.380 nan 0.000 0.478 132 E N -0.656 119.543 120.200 -0.001 0.000 2.106 132 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 132 E C 1.038 177.633 176.600 -0.009 0.000 0.984 132 E CA 0.935 57.333 56.400 -0.004 0.000 0.806 132 E CB 0.018 29.715 29.700 -0.004 0.000 0.750 132 E HN 0.726 nan 8.360 nan 0.000 0.458 133 E N 0.329 120.521 120.200 -0.013 0.000 2.204 133 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 133 E C 1.878 178.457 176.600 -0.034 0.000 0.989 133 E CA 1.146 57.529 56.400 -0.028 0.000 0.824 133 E CB -0.296 29.389 29.700 -0.024 0.000 0.756 133 E HN 0.131 nan 8.360 nan 0.000 0.477 134 S N -1.023 114.674 115.700 -0.006 0.000 2.423 134 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 134 S C 1.879 176.510 174.600 0.052 0.000 1.014 134 S CA 1.766 59.980 58.200 0.023 0.000 0.965 134 S CB -0.601 62.619 63.200 0.034 0.000 0.785 134 S HN 0.589 nan 8.310 nan 0.000 0.495 135 T N -1.449 113.119 114.554 0.024 0.000 3.085 135 T HA 0.176 4.526 4.350 -0.000 0.000 0.263 135 T C 1.463 176.188 174.700 0.042 0.000 1.127 135 T CA 0.583 62.702 62.100 0.032 0.000 1.103 135 T CB -0.049 68.826 68.868 0.012 0.000 0.921 135 T HN 0.418 nan 8.240 nan 0.000 0.510 136 K N 0.855 121.246 120.400 -0.014 0.000 2.274 136 K HA 0.130 4.450 4.320 -0.000 0.000 0.219 136 K C 2.671 179.092 176.600 -0.298 0.000 1.058 136 K CA 1.032 57.294 56.287 -0.041 0.000 0.920 136 K CB -0.104 32.346 32.500 -0.083 0.000 1.124 136 K HN 0.342 nan 8.250 nan 0.000 0.464 137 T N -2.177 112.137 114.554 -0.399 0.000 3.051 137 T HA 0.158 4.508 4.350 -0.000 0.000 0.255 137 T C 1.389 175.746 174.700 -0.572 0.000 1.085 137 T CA 0.748 62.496 62.100 -0.588 0.000 1.109 137 T CB 0.435 69.100 68.868 -0.337 0.000 0.921 137 T HN 0.417 nan 8.240 nan 0.000 0.488 138 G N 2.417 110.988 108.800 -0.381 0.000 2.143 138 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 138 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 138 G C 0.339 175.239 174.900 -0.001 0.000 0.991 138 G CA 0.098 45.154 45.100 -0.073 0.000 0.689 138 G HN 0.674 nan 8.290 nan 0.000 0.522 139 N N -2.165 116.506 118.700 -0.047 0.000 2.708 139 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 139 N C 1.441 176.965 175.510 0.024 0.000 1.097 139 N CA 1.453 54.500 53.050 -0.005 0.000 0.710 139 N CB -1.408 37.089 38.487 0.015 0.000 1.032 139 N HN 1.581 nan 8.380 nan 0.000 0.551 140 A N -0.095 122.728 122.820 0.005 0.000 2.216 140 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 140 A C 1.617 179.283 177.584 0.136 0.000 1.160 140 A CA 1.789 53.855 52.037 0.049 0.000 0.725 140 A CB -0.309 18.657 19.000 -0.057 0.000 0.784 140 A HN 1.284 nan 8.150 nan 0.000 0.472 141 G N -0.677 108.199 108.800 0.126 0.000 2.593 141 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.237 141 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.237 141 G C 0.354 175.433 174.900 0.299 0.000 1.312 141 G CA 0.342 45.547 45.100 0.175 0.000 0.896 141 G HN 1.738 nan 8.290 nan 0.000 0.574 142 S N -0.435 115.402 115.700 0.228 0.000 2.624 142 S HA 0.621 5.091 4.470 -0.000 0.000 0.263 142 S C 0.433 175.119 174.600 0.143 0.000 1.287 142 S CA 0.188 58.502 58.200 0.189 0.000 0.990 142 S CB 1.023 64.282 63.200 0.098 0.000 0.950 142 S HN 0.843 nan 8.310 nan 0.000 0.561 143 R N 1.104 121.589 120.500 -0.025 0.000 2.198 143 R HA 0.370 4.710 4.340 -0.000 0.000 0.339 143 R C 0.474 176.708 176.300 -0.110 0.000 1.020 143 R CA -0.339 55.628 56.100 -0.221 0.000 0.864 143 R CB 0.457 30.586 30.300 -0.285 0.000 1.105 143 R HN 0.618 nan 8.270 nan 0.000 0.463 144 L N 1.347 122.516 121.223 -0.089 0.000 2.162 144 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 144 L C 0.855 177.686 176.870 -0.064 0.000 1.086 144 L CA 0.623 55.430 54.840 -0.054 0.000 0.778 144 L CB -0.002 42.028 42.059 -0.049 0.000 0.928 144 L HN 0.617 nan 8.230 nan 0.000 0.446 145 A N -0.975 121.797 122.820 -0.080 0.000 2.604 145 A HA 0.617 4.936 4.320 -0.000 0.000 0.295 145 A C -1.029 176.509 177.584 -0.076 0.000 1.067 145 A CA -0.642 51.357 52.037 -0.063 0.000 0.683 145 A CB 1.236 20.212 19.000 -0.041 0.000 1.281 145 A HN 0.258 nan 8.150 nan 0.000 0.407 146 c N -0.799 117.761 118.600 -0.067 0.000 3.323 146 c HA 1.079 5.649 4.570 -0.000 0.000 0.324 146 c C 0.163 174.228 174.090 -0.042 0.000 1.428 146 c CA -0.193 56.093 56.329 -0.071 0.000 1.368 146 c CB 1.229 43.672 42.510 -0.112 0.000 1.731 146 c HN 2.401 nan 8.230 nan 0.000 0.455 147 G N -0.358 108.421 108.800 -0.035 0.000 2.667 147 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 147 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 147 G C -1.810 173.075 174.900 -0.025 0.000 1.467 147 G CA -0.453 44.634 45.100 -0.022 0.000 0.852 147 G HN 1.175 nan 8.290 nan 0.000 0.521 148 V N 1.615 121.514 119.914 -0.026 0.000 2.498 148 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 148 V C 0.548 176.615 176.094 -0.045 0.000 1.048 148 V CA -0.413 61.864 62.300 -0.038 0.000 0.967 148 V CB 1.254 33.057 31.823 -0.034 0.000 0.988 148 V HN 0.559 nan 8.190 nan 0.000 0.473 149 I N 4.583 125.103 120.570 -0.083 0.000 2.452 149 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 149 I C 0.991 177.039 176.117 -0.115 0.000 1.079 149 I CA 0.615 61.840 61.300 -0.124 0.000 1.387 149 I CB 0.594 38.425 38.000 -0.283 0.000 1.404 149 I HN 0.739 nan 8.210 nan 0.000 0.522 150 G N 6.424 115.180 108.800 -0.073 0.000 2.568 150 G HA2 0.695 4.655 3.960 -0.000 0.000 0.313 150 G HA3 0.695 4.655 3.960 -0.000 0.000 0.313 150 G C -0.495 174.376 174.900 -0.048 0.000 1.227 150 G CA -0.864 44.202 45.100 -0.056 0.000 0.979 150 G HN 0.463 nan 8.290 nan 0.000 0.486 151 I N 1.056 121.605 120.570 -0.035 0.000 2.556 151 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 151 I C 0.850 176.966 176.117 -0.001 0.000 1.114 151 I CA -0.089 61.199 61.300 -0.019 0.000 1.418 151 I CB 1.222 39.214 38.000 -0.015 0.000 1.394 151 I HN 0.487 nan 8.210 nan 0.000 0.552 152 A N 5.983 128.812 122.820 0.015 0.000 2.330 152 A HA 0.496 4.816 4.320 -0.000 0.000 0.329 152 A C -0.293 177.310 177.584 0.032 0.000 1.135 152 A CA -0.588 51.464 52.037 0.025 0.000 0.817 152 A CB 1.375 20.396 19.000 0.034 0.000 1.269 152 A HN 0.746 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 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