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 2wz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 T N 2.776 117.372 114.554 0.069 0.000 2.882 2 T HA 0.611 4.948 4.350 -0.021 0.000 0.287 2 T C -0.103 174.657 174.700 0.100 0.000 0.992 2 T CA -0.207 61.934 62.100 0.068 0.000 1.076 2 T CB 1.015 69.914 68.868 0.052 0.000 0.961 2 T HN 0.590 nan 8.240 nan 0.000 0.490 3 K N 0.828 121.283 120.400 0.091 0.000 2.426 3 K HA 0.808 5.115 4.320 -0.021 0.000 0.251 3 K C -1.054 175.600 176.600 0.090 0.000 0.941 3 K CA -0.978 55.382 56.287 0.121 0.000 0.808 3 K CB 2.608 35.179 32.500 0.118 0.000 1.265 3 K HN 0.683 nan 8.250 nan 0.000 0.432 4 A N 1.034 123.933 122.820 0.132 0.000 2.594 4 A HA 0.808 5.116 4.320 -0.021 0.000 0.291 4 A C -1.741 175.966 177.584 0.205 0.000 1.105 4 A CA -0.723 51.372 52.037 0.096 0.000 0.694 4 A CB 2.055 21.021 19.000 -0.057 0.000 1.291 4 A HN 0.401 nan 8.150 nan 0.000 0.410 5 V N -0.614 119.389 119.914 0.148 0.000 3.147 5 V HA 0.728 4.835 4.120 -0.021 0.000 0.306 5 V C -1.431 174.742 176.094 0.132 0.000 1.209 5 V CA -0.302 62.070 62.300 0.120 0.000 1.023 5 V CB 1.872 33.701 31.823 0.009 0.000 1.059 5 V HN 1.751 nan 8.190 nan 0.000 0.435 6 C N 4.957 124.327 119.300 0.116 0.000 2.551 6 C HA 0.754 5.202 4.460 -0.021 0.000 0.332 6 C C -0.838 174.169 174.990 0.027 0.000 1.139 6 C CA -0.355 58.716 59.018 0.089 0.000 1.328 6 C CB 0.872 28.719 27.740 0.179 0.000 1.903 6 C HN 0.809 nan 8.230 nan 0.000 0.459 7 V N 7.584 127.504 119.914 0.010 0.000 2.348 7 V HA 0.354 4.461 4.120 -0.021 0.000 0.270 7 V C 0.083 176.176 176.094 -0.002 0.000 1.037 7 V CA -0.116 62.181 62.300 -0.005 0.000 0.872 7 V CB 1.055 32.872 31.823 -0.011 0.000 1.002 7 V HN 0.729 nan 8.190 nan 0.000 0.464 8 L N 6.512 127.735 121.223 -0.001 0.000 2.276 8 L HA 0.577 4.905 4.340 -0.021 0.000 0.286 8 L C 0.144 177.004 176.870 -0.016 0.000 1.061 8 L CA -0.129 54.709 54.840 -0.002 0.000 0.807 8 L CB 0.805 42.872 42.059 0.013 0.000 1.177 8 L HN 0.575 nan 8.230 nan 0.000 0.429 9 K N 1.698 122.085 120.400 -0.022 0.000 2.512 9 K HA 0.805 5.113 4.320 -0.021 0.000 0.263 9 K C -0.338 176.244 176.600 -0.031 0.000 0.966 9 K CA -0.824 55.448 56.287 -0.025 0.000 0.851 9 K CB 2.580 35.067 32.500 -0.021 0.000 1.395 9 K HN 0.669 nan 8.250 nan 0.000 0.440 10 G N -0.287 108.495 108.800 -0.030 0.000 3.021 10 G HA2 0.190 4.137 3.960 -0.021 0.000 0.290 10 G HA3 0.190 4.137 3.960 -0.021 0.000 0.290 10 G C -0.639 174.246 174.900 -0.024 0.000 1.291 10 G CA -0.429 44.652 45.100 -0.032 0.000 0.834 10 G HN 0.521 nan 8.290 nan 0.000 0.564 11 D N -0.264 120.123 120.400 -0.021 0.000 2.348 11 D HA 0.152 4.780 4.640 -0.021 0.000 0.211 11 D C 1.424 177.717 176.300 -0.013 0.000 0.998 11 D CA 0.839 54.830 54.000 -0.014 0.000 0.873 11 D CB 0.698 41.492 40.800 -0.011 0.000 0.925 11 D HN 0.392 nan 8.370 nan 0.000 0.524 12 G N 1.199 109.990 108.800 -0.015 0.000 2.940 12 G HA2 0.328 4.276 3.960 -0.021 0.000 0.164 12 G HA3 0.328 4.276 3.960 -0.021 0.000 0.164 12 G C -1.778 173.111 174.900 -0.018 0.000 1.326 12 G CA -0.530 44.562 45.100 -0.013 0.000 1.020 12 G HN -0.087 nan 8.290 nan 0.000 0.586 13 P HA 0.228 nan 4.420 nan 0.000 0.258 13 P C -0.338 176.943 177.300 -0.032 0.000 1.416 13 P CA -0.064 63.022 63.100 -0.022 0.000 0.927 13 P CB 0.411 32.100 31.700 -0.018 0.000 1.444 14 V N 1.411 121.302 119.914 -0.039 0.000 2.408 14 V HA 0.174 4.282 4.120 -0.021 0.000 0.267 14 V C 0.334 176.401 176.094 -0.046 0.000 1.047 14 V CA 0.114 62.382 62.300 -0.054 0.000 0.937 14 V CB 0.584 32.366 31.823 -0.069 0.000 0.999 14 V HN 0.159 nan 8.190 nan 0.000 0.472 15 Q N 2.841 122.613 119.800 -0.047 0.000 2.375 15 Q HA 0.794 5.122 4.340 -0.021 0.000 0.271 15 Q C -0.055 175.919 176.000 -0.043 0.000 1.074 15 Q CA -0.623 55.157 55.803 -0.038 0.000 0.808 15 Q CB 2.852 31.571 28.738 -0.032 0.000 1.327 15 Q HN 0.877 nan 8.270 nan 0.000 0.441 16 G N 1.127 109.906 108.800 -0.035 0.000 2.692 16 G HA2 0.718 4.665 3.960 -0.021 0.000 0.291 16 G HA3 0.718 4.665 3.960 -0.021 0.000 0.291 16 G C -1.460 173.417 174.900 -0.039 0.000 1.423 16 G CA -0.504 44.572 45.100 -0.040 0.000 0.843 16 G HN 0.472 nan 8.290 nan 0.000 0.486 17 I N 1.233 121.766 120.570 -0.061 0.000 2.499 17 I HA 0.406 4.563 4.170 -0.021 0.000 0.288 17 I C -0.985 175.046 176.117 -0.144 0.000 1.048 17 I CA -0.797 60.453 61.300 -0.083 0.000 1.062 17 I CB 2.034 39.983 38.000 -0.086 0.000 1.238 17 I HN 0.112 nan 8.210 nan 0.000 0.426 18 I N 5.540 126.011 120.570 -0.164 0.000 2.498 18 I HA 0.391 4.549 4.170 -0.021 0.000 0.290 18 I C -0.465 175.342 176.117 -0.517 0.000 1.032 18 I CA -0.606 60.500 61.300 -0.324 0.000 1.073 18 I CB 1.884 39.776 38.000 -0.180 0.000 1.251 18 I HN 0.536 nan 8.210 nan 0.000 0.426 19 N N 5.636 123.787 118.700 -0.915 0.000 2.405 19 N HA 0.601 5.329 4.740 -0.021 0.000 0.299 19 N C -1.290 173.539 175.510 -1.136 0.000 1.075 19 N CA -0.292 52.120 53.050 -1.062 0.000 0.884 19 N CB 2.354 39.808 38.487 -1.722 0.000 1.194 19 N HN 0.228 nan 8.380 nan 0.000 0.491 20 F N 0.221 119.956 119.950 -0.358 0.000 2.551 20 F HA 0.394 4.909 4.527 -0.020 0.000 0.316 20 F C 0.439 176.327 175.800 0.146 0.000 1.089 20 F CA -0.765 57.221 58.000 -0.025 0.000 0.915 20 F CB 2.074 41.076 39.000 0.002 0.000 1.186 20 F HN 0.330 nan 8.300 nan 0.000 0.456 21 E N 2.311 122.808 120.200 0.494 0.000 2.304 21 E HA 0.296 4.633 4.350 -0.021 0.000 0.277 21 E C -1.864 174.891 176.600 0.258 0.000 0.898 21 E CA -0.685 55.939 56.400 0.374 0.000 0.764 21 E CB 1.986 31.953 29.700 0.445 0.000 1.216 21 E HN 0.739 nan 8.360 nan 0.000 0.419 22 Q N 4.207 124.115 119.800 0.179 0.000 2.337 22 Q HA 0.273 4.601 4.340 -0.021 0.000 0.264 22 Q C -0.163 175.892 176.000 0.092 0.000 1.007 22 Q CA -0.358 55.522 55.803 0.128 0.000 0.727 22 Q CB 1.221 30.027 28.738 0.113 0.000 1.256 22 Q HN 0.562 nan 8.270 nan 0.000 0.467 23 K N 1.586 122.030 120.400 0.074 0.000 2.155 23 K HA 0.002 4.310 4.320 -0.021 0.000 0.203 23 K C -0.263 176.363 176.600 0.044 0.000 1.052 23 K CA 0.995 57.314 56.287 0.053 0.000 0.948 23 K CB 0.408 32.931 32.500 0.039 0.000 0.728 23 K HN 0.523 nan 8.250 nan 0.000 0.448 24 E N 0.355 120.582 120.200 0.044 0.000 2.314 24 E HA 0.134 4.472 4.350 -0.021 0.000 0.272 24 E C -1.163 175.459 176.600 0.037 0.000 0.884 24 E CA -0.650 55.771 56.400 0.035 0.000 0.753 24 E CB 2.082 31.799 29.700 0.028 0.000 1.213 24 E HN 0.038 nan 8.360 nan 0.000 0.432 25 S N 2.788 118.505 115.700 0.029 0.000 2.563 25 S HA -0.035 4.423 4.470 -0.021 0.000 0.294 25 S C 0.666 175.280 174.600 0.023 0.000 1.279 25 S CA -0.374 57.841 58.200 0.025 0.000 1.069 25 S CB 0.036 63.246 63.200 0.017 0.000 0.828 25 S HN 0.739 nan 8.310 nan 0.000 0.497 26 N N 0.202 118.917 118.700 0.025 0.000 2.713 26 N HA -0.137 4.590 4.740 -0.021 0.000 0.251 26 N C 0.436 175.966 175.510 0.033 0.000 1.117 26 N CA 1.299 54.363 53.050 0.023 0.000 0.770 26 N CB -1.655 36.835 38.487 0.004 0.000 1.137 26 N HN 0.941 nan 8.380 nan 0.000 0.566 27 G N 0.287 109.112 108.800 0.042 0.000 2.537 27 G HA2 0.599 4.546 3.960 -0.021 0.000 0.297 27 G HA3 0.599 4.546 3.960 -0.021 0.000 0.297 27 G C -2.461 172.478 174.900 0.064 0.000 1.310 27 G CA -0.727 44.400 45.100 0.046 0.000 1.027 27 G HN -0.049 nan 8.290 nan 0.000 0.505 28 P HA 0.292 nan 4.420 nan 0.000 0.274 28 P C -0.586 176.779 177.300 0.109 0.000 1.231 28 P CA -0.334 62.816 63.100 0.083 0.000 0.790 28 P CB 1.424 33.166 31.700 0.069 0.000 0.951 29 V N 3.054 123.054 119.914 0.142 0.000 2.398 29 V HA 0.243 4.350 4.120 -0.021 0.000 0.286 29 V C 0.618 176.844 176.094 0.220 0.000 1.026 29 V CA -0.561 61.859 62.300 0.200 0.000 0.868 29 V CB 1.027 32.995 31.823 0.242 0.000 0.982 29 V HN 0.398 nan 8.190 nan 0.000 0.443 30 K N 3.748 124.298 120.400 0.249 0.000 2.201 30 K HA 0.638 4.945 4.320 -0.021 0.000 0.278 30 K C -1.087 175.769 176.600 0.426 0.000 1.027 30 K CA -0.515 55.931 56.287 0.266 0.000 0.909 30 K CB 2.006 34.598 32.500 0.152 0.000 1.062 30 K HN 0.437 nan 8.250 nan 0.000 0.465 31 V N 3.943 124.054 119.914 0.329 0.000 2.444 31 V HA 0.500 4.608 4.120 -0.021 0.000 0.294 31 V C -0.928 175.314 176.094 0.247 0.000 1.022 31 V CA -0.846 61.513 62.300 0.097 0.000 0.850 31 V CB 0.377 32.210 31.823 0.018 0.000 0.992 31 V HN 0.950 nan 8.190 nan 0.000 0.426 32 W N 3.513 124.693 121.300 -0.201 0.000 3.137 32 W HA 0.937 5.587 4.660 -0.017 0.000 0.324 32 W C -0.107 176.333 176.519 -0.133 0.000 1.253 32 W CA -0.061 57.206 57.345 -0.130 0.000 1.183 32 W CB 1.299 30.710 29.460 -0.081 0.000 1.424 32 W HN 0.996 nan 8.180 nan 0.000 0.566 33 G N 0.417 109.179 108.800 -0.063 0.000 2.398 33 G HA2 0.431 4.379 3.960 -0.021 0.000 0.251 33 G HA3 0.431 4.379 3.960 -0.021 0.000 0.251 33 G C -1.526 173.334 174.900 -0.066 0.000 1.277 33 G CA -0.195 44.824 45.100 -0.136 0.000 0.927 33 G HN 1.148 nan 8.290 nan 0.000 0.477 34 S N -0.995 114.652 115.700 -0.089 0.000 2.541 34 S HA 0.775 5.233 4.470 -0.021 0.000 0.271 34 S C -1.325 173.222 174.600 -0.087 0.000 1.133 34 S CA -0.645 57.510 58.200 -0.074 0.000 0.876 34 S CB 1.127 64.301 63.200 -0.043 0.000 1.105 34 S HN 0.787 nan 8.310 nan 0.000 0.470 35 I N 4.087 124.599 120.570 -0.098 0.000 2.533 35 I HA 0.490 4.648 4.170 -0.021 0.000 0.290 35 I C -0.473 175.589 176.117 -0.090 0.000 1.056 35 I CA -0.801 60.440 61.300 -0.098 0.000 1.057 35 I CB 2.208 40.128 38.000 -0.134 0.000 1.240 35 I HN 0.621 nan 8.210 nan 0.000 0.423 36 K N 2.988 123.342 120.400 -0.076 0.000 2.350 36 K HA 0.812 5.120 4.320 -0.021 0.000 0.241 36 K C 0.487 177.045 176.600 -0.071 0.000 0.994 36 K CA -0.488 55.760 56.287 -0.066 0.000 0.839 36 K CB 2.106 34.579 32.500 -0.045 0.000 1.244 36 K HN 0.757 nan 8.250 nan 0.000 0.443 37 G N -0.339 108.426 108.800 -0.060 0.000 2.136 37 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.242 37 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.242 37 G C -0.041 174.815 174.900 -0.073 0.000 0.989 37 G CA 0.203 45.270 45.100 -0.055 0.000 0.682 37 G HN 0.946 nan 8.290 nan 0.000 0.522 38 V N -1.969 117.878 119.914 -0.111 0.000 3.093 38 V HA 0.947 5.055 4.120 -0.021 0.000 0.320 38 V C 0.850 176.938 176.094 -0.009 0.000 1.093 38 V CA -0.017 62.188 62.300 -0.158 0.000 1.016 38 V CB 1.367 32.866 31.823 -0.540 0.000 1.096 38 V HN 1.129 nan 8.190 nan 0.000 0.452 39 T N -0.671 113.958 114.554 0.124 0.000 2.898 39 T HA 0.281 4.618 4.350 -0.021 0.000 0.301 39 T C 0.125 174.967 174.700 0.238 0.000 1.049 39 T CA -0.208 61.997 62.100 0.174 0.000 1.095 39 T CB 0.646 69.617 68.868 0.171 0.000 0.976 39 T HN 1.109 nan 8.240 nan 0.000 0.539 40 E N 0.941 121.211 120.200 0.115 0.000 2.465 40 E HA 0.395 4.733 4.350 -0.021 0.000 0.260 40 E C 0.676 177.312 176.600 0.059 0.000 0.980 40 E CA 0.607 57.057 56.400 0.083 0.000 0.927 40 E CB -0.568 29.156 29.700 0.041 0.000 0.934 40 E HN 1.137 nan 8.360 nan 0.000 0.459 41 G N 2.345 111.170 108.800 0.042 0.000 2.316 41 G HA2 -0.065 3.883 3.960 -0.021 0.000 0.349 41 G HA3 -0.065 3.883 3.960 -0.021 0.000 0.349 41 G C -1.526 173.327 174.900 -0.078 0.000 1.274 41 G CA -0.671 44.405 45.100 -0.040 0.000 1.018 41 G HN 0.484 nan 8.290 nan 0.000 0.486 42 L N 1.644 122.771 121.223 -0.161 0.000 2.350 42 L HA 0.612 4.940 4.340 -0.021 0.000 0.275 42 L C 0.295 176.962 176.870 -0.337 0.000 1.099 42 L CA -0.229 54.537 54.840 -0.123 0.000 0.808 42 L CB 1.163 43.187 42.059 -0.059 0.000 1.149 42 L HN 0.589 nan 8.230 nan 0.000 0.442 43 H N 1.740 120.826 119.070 0.027 0.000 2.689 43 H HA 0.346 4.889 4.556 -0.020 0.000 0.346 43 H C 0.069 175.450 175.328 0.087 0.000 1.037 43 H CA -0.772 55.315 56.048 0.065 0.000 1.234 43 H CB 1.783 31.573 29.762 0.047 0.000 1.572 43 H HN 0.748 nan 8.280 nan 0.000 0.524 44 G N 1.786 110.710 108.800 0.207 0.000 2.414 44 G HA2 0.147 4.094 3.960 -0.021 0.000 0.236 44 G HA3 0.147 4.094 3.960 -0.021 0.000 0.236 44 G C -0.924 174.020 174.900 0.073 0.000 1.293 44 G CA 0.209 45.360 45.100 0.085 0.000 0.869 44 G HN 0.397 nan 8.290 nan 0.000 0.556 45 F N 2.638 122.283 119.950 -0.509 0.000 2.745 45 F HA 0.495 5.011 4.527 -0.020 0.000 0.343 45 F C -0.613 174.927 175.800 -0.434 0.000 1.196 45 F CA -0.978 56.843 58.000 -0.299 0.000 1.021 45 F CB 1.134 40.080 39.000 -0.089 0.000 1.297 45 F HN 0.657 nan 8.300 nan 0.000 0.486 46 H N 2.714 121.728 119.070 -0.092 0.000 3.012 46 H HA 0.640 5.183 4.556 -0.022 0.000 0.367 46 H C -1.304 173.956 175.328 -0.112 0.000 1.211 46 H CA -1.350 54.602 56.048 -0.160 0.000 1.139 46 H CB 1.893 31.444 29.762 -0.352 0.000 1.838 46 H HN 0.218 nan 8.280 nan 0.000 0.550 47 V N 2.705 122.634 119.914 0.026 0.000 2.461 47 V HA 0.118 4.225 4.120 -0.021 0.000 0.275 47 V C 0.240 176.372 176.094 0.064 0.000 1.047 47 V CA -0.313 62.011 62.300 0.041 0.000 0.955 47 V CB 0.152 31.976 31.823 0.001 0.000 0.988 47 V HN 0.709 nan 8.190 nan 0.000 0.471 48 H N 2.628 121.686 119.070 -0.020 0.000 2.525 48 H HA 0.240 4.784 4.556 -0.020 0.000 0.340 48 H C 0.858 176.112 175.328 -0.123 0.000 1.168 48 H CA -0.441 55.601 56.048 -0.010 0.000 1.247 48 H CB 2.293 32.072 29.762 0.028 0.000 1.568 48 H HN 0.767 nan 8.280 nan 0.000 0.536 49 E N 1.893 122.004 120.200 -0.148 0.000 2.058 49 E HA -0.129 4.209 4.350 -0.021 0.000 0.194 49 E C -0.429 175.881 176.600 -0.484 0.000 0.997 49 E CA 1.221 57.361 56.400 -0.434 0.000 0.801 49 E CB 0.240 29.417 29.700 -0.872 0.000 0.746 49 E HN 0.237 nan 8.360 nan 0.000 0.450 50 F N -0.927 119.038 119.950 0.026 0.000 2.450 50 F HA 0.433 4.954 4.527 -0.009 0.000 0.332 50 F C 0.978 176.759 175.800 -0.032 0.000 1.093 50 F CA -0.788 57.203 58.000 -0.015 0.000 1.003 50 F CB 1.681 40.684 39.000 0.006 0.000 1.151 50 F HN -0.132 nan 8.300 nan 0.000 0.474 51 G N 0.946 109.830 108.800 0.140 0.000 3.709 51 G HA2 0.115 4.062 3.960 -0.021 0.000 0.272 51 G HA3 0.115 4.062 3.960 -0.021 0.000 0.272 51 G C -0.839 174.094 174.900 0.054 0.000 1.259 51 G CA -0.110 45.020 45.100 0.050 0.000 1.512 51 G HN 0.488 nan 8.290 nan 0.000 0.625 52 D N 0.171 120.626 120.400 0.091 0.000 2.381 52 D HA 0.138 4.765 4.640 -0.021 0.000 0.235 52 D C 0.065 176.383 176.300 0.031 0.000 1.068 52 D CA -0.582 53.444 54.000 0.042 0.000 0.832 52 D CB 0.854 41.664 40.800 0.017 0.000 1.101 52 D HN 0.185 nan 8.370 nan 0.000 0.515 53 N N 2.790 121.493 118.700 0.006 0.000 2.235 53 N HA -0.072 4.656 4.740 -0.021 0.000 0.231 53 N C 1.235 176.740 175.510 -0.009 0.000 1.177 53 N CA -0.026 53.022 53.050 -0.003 0.000 0.874 53 N CB 0.573 39.054 38.487 -0.010 0.000 1.097 53 N HN 0.409 nan 8.380 nan 0.000 0.518 54 T N -0.568 113.979 114.554 -0.011 0.000 2.665 54 T HA -0.088 4.250 4.350 -0.021 0.000 0.268 54 T C 1.125 175.818 174.700 -0.013 0.000 1.035 54 T CA 1.758 63.849 62.100 -0.015 0.000 1.151 54 T CB -0.088 68.767 68.868 -0.022 0.000 0.862 54 T HN 0.250 nan 8.240 nan 0.000 0.438 55 A N -0.062 122.752 122.820 -0.010 0.000 2.713 55 A HA 0.689 4.996 4.320 -0.021 0.000 0.296 55 A C 1.113 178.692 177.584 -0.007 0.000 1.255 55 A CA 0.439 52.471 52.037 -0.007 0.000 0.955 55 A CB -0.819 18.177 19.000 -0.005 0.000 1.149 55 A HN 1.294 nan 8.150 nan 0.000 0.538 56 G N -1.353 107.441 108.800 -0.010 0.000 2.615 56 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.218 56 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.218 56 G C 0.840 175.727 174.900 -0.021 0.000 1.339 56 G CA -0.331 44.759 45.100 -0.017 0.000 0.884 56 G HN 0.681 nan 8.290 nan 0.000 0.559 57 c N -0.569 118.007 118.600 -0.039 0.000 2.419 57 c HA 0.063 4.621 4.570 -0.021 0.000 0.281 57 c C 3.165 177.222 174.090 -0.054 0.000 1.336 57 c CA 2.136 58.424 56.329 -0.069 0.000 1.770 57 c CB -1.439 41.002 42.510 -0.114 0.000 1.929 57 c HN 1.044 nan 8.230 nan 0.000 0.509 58 T N 0.754 115.296 114.554 -0.020 0.000 2.803 58 T HA -0.156 4.182 4.350 -0.021 0.000 0.269 58 T C 1.790 176.521 174.700 0.051 0.000 1.052 58 T CA 2.101 64.211 62.100 0.016 0.000 1.136 58 T CB -0.268 68.614 68.868 0.024 0.000 0.864 58 T HN 0.607 nan 8.240 nan 0.000 0.467 59 S N 0.831 116.557 115.700 0.042 0.000 2.500 59 S HA 0.075 4.532 4.470 -0.021 0.000 0.239 59 S C 2.251 176.947 174.600 0.160 0.000 0.989 59 S CA 0.731 58.972 58.200 0.068 0.000 0.951 59 S CB -0.399 62.817 63.200 0.027 0.000 0.759 59 S HN 0.680 nan 8.310 nan 0.000 0.523 60 A N 1.091 123.997 122.820 0.142 0.000 2.168 60 A HA 0.438 4.746 4.320 -0.021 0.000 0.215 60 A C 1.514 179.293 177.584 0.325 0.000 1.152 60 A CA 0.928 53.087 52.037 0.204 0.000 0.716 60 A CB -1.047 17.980 19.000 0.045 0.000 0.794 60 A HN 0.782 nan 8.150 nan 0.000 0.465 61 G N -0.653 108.345 108.800 0.330 0.000 2.562 61 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.250 61 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.250 61 G C -2.349 172.720 174.900 0.282 0.000 1.269 61 G CA -0.080 45.210 45.100 0.317 0.000 0.919 61 G HN 0.539 nan 8.290 nan 0.000 0.574 62 P HA 0.285 nan 4.420 nan 0.000 0.293 62 P C -0.150 177.062 177.300 -0.148 0.000 1.304 62 P CA -0.475 62.619 63.100 -0.010 0.000 0.767 62 P CB 0.286 31.910 31.700 -0.127 0.000 1.247 63 H N -1.041 117.711 119.070 -0.531 0.000 2.897 63 H HA 0.019 4.562 4.556 -0.022 0.000 0.347 63 H C 0.051 175.146 175.328 -0.390 0.000 1.068 63 H CA -0.585 55.096 56.048 -0.612 0.000 1.426 63 H CB -0.027 29.414 29.762 -0.535 0.000 1.410 63 H HN 0.288 nan 8.280 nan 0.000 0.597 64 F N 3.482 123.269 119.950 -0.271 0.000 2.571 64 F HA -0.012 4.505 4.527 -0.017 0.000 0.384 64 F C 0.228 175.899 175.800 -0.215 0.000 1.058 64 F CA -0.472 57.385 58.000 -0.239 0.000 1.200 64 F CB -0.041 38.852 39.000 -0.178 0.000 1.077 64 F HN 0.503 nan 8.300 nan 0.000 0.558 65 N N 7.722 126.095 118.700 -0.545 0.000 2.673 65 N HA 0.291 5.019 4.740 -0.021 0.000 0.265 65 N C -2.155 173.095 175.510 -0.433 0.000 1.709 65 N CA -1.274 51.483 53.050 -0.489 0.000 0.792 65 N CB 0.451 38.680 38.487 -0.429 0.000 1.286 65 N HN 0.263 nan 8.380 nan 0.000 0.506 66 P HA -0.067 nan 4.420 nan 0.000 0.222 66 P C 0.821 178.018 177.300 -0.171 0.000 1.147 66 P CA 0.782 63.683 63.100 -0.332 0.000 0.790 66 P CB 0.570 32.065 31.700 -0.342 0.000 0.780 67 L N -0.899 120.212 121.223 -0.185 0.000 2.628 67 L HA 0.149 4.477 4.340 -0.021 0.000 0.229 67 L C 0.413 177.249 176.870 -0.057 0.000 1.137 67 L CA -0.037 54.755 54.840 -0.080 0.000 0.909 67 L CB -0.527 41.496 42.059 -0.060 0.000 1.137 67 L HN -0.158 nan 8.230 nan 0.000 0.470 68 S N 0.756 116.414 115.700 -0.070 0.000 3.631 68 S HA -0.143 4.315 4.470 -0.021 0.000 0.366 68 S C 0.388 174.988 174.600 -0.001 0.000 0.993 68 S CA 0.496 58.675 58.200 -0.035 0.000 1.167 68 S CB -1.198 61.986 63.200 -0.026 0.000 0.909 68 S HN 0.369 nan 8.310 nan 0.000 0.478 69 R N 1.112 121.631 120.500 0.031 0.000 2.608 69 R HA 0.529 4.857 4.340 -0.021 0.000 0.255 69 R C 0.711 177.058 176.300 0.078 0.000 1.086 69 R CA -0.676 55.443 56.100 0.030 0.000 1.125 69 R CB 0.433 30.726 30.300 -0.012 0.000 1.193 69 R HN 0.320 nan 8.270 nan 0.000 0.553 70 K N 0.619 120.999 120.400 -0.032 0.000 2.126 70 K HA 0.109 4.416 4.320 -0.021 0.000 0.257 70 K C -0.025 176.313 176.600 -0.436 0.000 1.007 70 K CA -0.545 55.688 56.287 -0.089 0.000 0.928 70 K CB 0.382 32.840 32.500 -0.069 0.000 1.013 70 K HN 0.436 nan 8.250 nan 0.000 0.473 71 H N -0.336 118.315 119.070 -0.699 0.000 3.001 71 H HA 0.168 4.712 4.556 -0.021 0.000 0.334 71 H C 0.109 175.213 175.328 -0.372 0.000 1.034 71 H CA 1.359 56.906 56.048 -0.834 0.000 1.420 71 H CB 0.406 29.947 29.762 -0.369 0.000 1.405 71 H HN 0.689 nan 8.280 nan 0.000 0.593 72 G N 1.923 110.169 108.800 -0.924 0.000 2.815 72 G HA2 0.504 4.451 3.960 -0.021 0.000 0.305 72 G HA3 0.504 4.451 3.960 -0.021 0.000 0.305 72 G C -0.382 174.217 174.900 -0.502 0.000 1.277 72 G CA -0.462 44.298 45.100 -0.566 0.000 0.795 72 G HN 0.884 nan 8.290 nan 0.000 0.528 73 G N -0.937 107.730 108.800 -0.223 0.000 2.488 73 G HA2 0.571 4.518 3.960 -0.021 0.000 0.318 73 G HA3 0.571 4.518 3.960 -0.021 0.000 0.318 73 G C -1.316 173.545 174.900 -0.066 0.000 1.188 73 G CA -1.037 44.002 45.100 -0.101 0.000 0.944 73 G HN 0.320 nan 8.290 nan 0.000 0.495 74 P HA 0.019 nan 4.420 nan 0.000 0.223 74 P C 1.042 178.345 177.300 0.005 0.000 1.151 74 P CA 0.956 64.064 63.100 0.013 0.000 0.787 74 P CB 0.321 32.055 31.700 0.056 0.000 0.788 75 K N -0.677 119.723 120.400 -0.001 0.000 2.487 75 K HA 0.052 4.360 4.320 -0.021 0.000 0.192 75 K C 0.274 176.865 176.600 -0.016 0.000 1.027 75 K CA 0.187 56.473 56.287 -0.002 0.000 1.054 75 K CB -0.065 32.437 32.500 0.002 0.000 0.824 75 K HN 0.183 nan 8.250 nan 0.000 0.510 76 D N 0.874 121.252 120.400 -0.036 0.000 2.225 76 D HA -0.003 4.624 4.640 -0.021 0.000 0.249 76 D C 0.693 176.966 176.300 -0.046 0.000 1.052 76 D CA -0.060 53.911 54.000 -0.048 0.000 0.909 76 D CB 1.673 42.425 40.800 -0.080 0.000 1.186 76 D HN 0.040 nan 8.370 nan 0.000 0.431 77 E N 0.993 121.171 120.200 -0.038 0.000 2.047 77 E HA -0.195 4.142 4.350 -0.021 0.000 0.191 77 E C 0.037 176.607 176.600 -0.051 0.000 0.987 77 E CA 0.746 57.126 56.400 -0.033 0.000 0.799 77 E CB 0.257 29.944 29.700 -0.022 0.000 0.752 77 E HN 0.310 nan 8.360 nan 0.000 0.449 78 E N 0.935 121.095 120.200 -0.066 0.000 1.932 78 E HA 0.048 4.385 4.350 -0.021 0.000 0.275 78 E C -0.921 175.589 176.600 -0.149 0.000 1.159 78 E CA -0.110 56.236 56.400 -0.090 0.000 0.905 78 E CB 0.092 29.745 29.700 -0.079 0.000 1.059 78 E HN 0.176 nan 8.360 nan 0.000 0.400 79 R N 2.022 122.427 120.500 -0.159 0.000 2.734 79 R HA 0.443 4.770 4.340 -0.021 0.000 0.271 79 R C -0.881 175.311 176.300 -0.179 0.000 1.021 79 R CA -0.973 54.984 56.100 -0.238 0.000 0.893 79 R CB 0.709 30.906 30.300 -0.171 0.000 1.244 79 R HN 0.353 nan 8.270 nan 0.000 0.464 80 H N -0.077 118.927 119.070 -0.110 0.000 2.615 80 H HA 0.093 4.638 4.556 -0.019 0.000 0.363 80 H C 1.211 176.438 175.328 -0.169 0.000 1.148 80 H CA -0.609 55.363 56.048 -0.126 0.000 1.401 80 H CB 1.563 31.304 29.762 -0.034 0.000 1.461 80 H HN 0.305 nan 8.280 nan 0.000 0.588 81 V N 2.425 122.235 119.914 -0.174 0.000 2.277 81 V HA -0.303 3.805 4.120 -0.021 0.000 0.253 81 V C 2.376 178.452 176.094 -0.029 0.000 1.067 81 V CA 2.425 64.578 62.300 -0.246 0.000 1.047 81 V CB -0.874 30.586 31.823 -0.606 0.000 0.649 81 V HN 1.101 nan 8.190 nan 0.000 0.447 82 G N -0.661 108.164 108.800 0.043 0.000 2.776 82 G HA2 -0.110 3.838 3.960 -0.021 0.000 0.209 82 G HA3 -0.110 3.838 3.960 -0.021 0.000 0.209 82 G C 0.257 175.211 174.900 0.089 0.000 1.145 82 G CA 0.102 45.263 45.100 0.100 0.000 0.791 82 G HN 0.488 nan 8.290 nan 0.000 0.530 83 D N 0.654 121.118 120.400 0.105 0.000 2.383 83 D HA 0.197 4.824 4.640 -0.021 0.000 0.245 83 D C 1.068 177.447 176.300 0.132 0.000 1.263 83 D CA 0.065 54.152 54.000 0.146 0.000 0.936 83 D CB 1.078 41.880 40.800 0.004 0.000 1.053 83 D HN 0.120 nan 8.370 nan 0.000 0.507 84 L N 1.326 122.652 121.223 0.172 0.000 2.769 84 L HA 0.253 4.580 4.340 -0.021 0.000 0.240 84 L C 1.511 178.518 176.870 0.228 0.000 1.163 84 L CA -0.201 54.745 54.840 0.178 0.000 0.962 84 L CB -0.113 42.037 42.059 0.152 0.000 1.258 84 L HN 0.567 nan 8.230 nan 0.000 0.513 85 G N 0.957 109.880 108.800 0.205 0.000 2.554 85 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.253 85 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.253 85 G C -0.284 174.715 174.900 0.167 0.000 1.172 85 G CA -0.448 44.754 45.100 0.169 0.000 0.950 85 G HN 0.262 nan 8.290 nan 0.000 0.557 86 N N 0.056 118.833 118.700 0.128 0.000 2.265 86 N HA 0.610 5.338 4.740 -0.021 0.000 0.300 86 N C -0.214 175.303 175.510 0.012 0.000 1.148 86 N CA 0.263 53.366 53.050 0.089 0.000 0.772 86 N CB 2.476 41.000 38.487 0.061 0.000 1.434 86 N HN 1.255 nan 8.380 nan 0.000 0.481 87 V N -1.272 118.606 119.914 -0.060 0.000 2.630 87 V HA 0.697 4.805 4.120 -0.021 0.000 0.305 87 V C 0.084 176.166 176.094 -0.019 0.000 1.046 87 V CA -0.358 61.846 62.300 -0.159 0.000 0.934 87 V CB 1.561 33.136 31.823 -0.412 0.000 1.003 87 V HN 0.537 nan 8.190 nan 0.000 0.451 88 T N 3.722 118.263 114.554 -0.023 0.000 2.770 88 T HA 0.762 5.100 4.350 -0.021 0.000 0.283 88 T C 0.068 174.786 174.700 0.029 0.000 0.988 88 T CA 0.091 62.206 62.100 0.025 0.000 0.957 88 T CB 1.262 70.133 68.868 0.004 0.000 0.930 88 T HN 1.322 nan 8.240 nan 0.000 0.443 89 A N 3.345 126.218 122.820 0.087 0.000 2.306 89 A HA 0.672 4.979 4.320 -0.021 0.000 0.314 89 A C 0.290 177.898 177.584 0.041 0.000 1.164 89 A CA -0.880 51.189 52.037 0.055 0.000 0.822 89 A CB 0.407 19.456 19.000 0.082 0.000 1.130 89 A HN 0.861 nan 8.150 nan 0.000 0.496 90 D N 0.941 121.352 120.400 0.018 0.000 2.447 90 D HA 0.168 4.795 4.640 -0.021 0.000 0.265 90 D C 0.693 177.004 176.300 0.017 0.000 1.250 90 D CA -0.401 53.606 54.000 0.013 0.000 1.046 90 D CB 0.385 41.187 40.800 0.003 0.000 1.095 90 D HN 0.252 nan 8.370 nan 0.000 0.555 91 K N -0.877 119.530 120.400 0.012 0.000 2.283 91 K HA -0.058 4.249 4.320 -0.021 0.000 0.202 91 K C 0.992 177.597 176.600 0.008 0.000 1.048 91 K CA 1.008 57.301 56.287 0.012 0.000 0.948 91 K CB -0.263 32.242 32.500 0.008 0.000 0.742 91 K HN 0.332 nan 8.250 nan 0.000 0.458 92 D N -0.919 119.483 120.400 0.004 0.000 2.312 92 D HA 0.001 4.629 4.640 -0.021 0.000 0.211 92 D C 0.829 177.127 176.300 -0.004 0.000 0.964 92 D CA 1.251 55.250 54.000 -0.001 0.000 0.877 92 D CB 0.254 41.051 40.800 -0.005 0.000 0.924 92 D HN 0.390 nan 8.370 nan 0.000 0.515 93 G N 0.204 109.003 108.800 -0.001 0.000 2.130 93 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.216 93 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.216 93 G C 0.059 174.941 174.900 -0.031 0.000 0.999 93 G CA 0.061 45.157 45.100 -0.007 0.000 0.686 93 G HN 0.259 nan 8.290 nan 0.000 0.515 94 V N 0.444 120.343 119.914 -0.026 0.000 2.495 94 V HA 0.829 4.937 4.120 -0.021 0.000 0.298 94 V C 0.440 176.510 176.094 -0.041 0.000 1.031 94 V CA -0.179 62.097 62.300 -0.039 0.000 0.871 94 V CB 1.798 33.603 31.823 -0.029 0.000 0.988 94 V HN 1.225 nan 8.190 nan 0.000 0.432 95 A N 3.531 126.311 122.820 -0.067 0.000 2.273 95 A HA 0.666 4.973 4.320 -0.021 0.000 0.315 95 A C -0.642 176.888 177.584 -0.090 0.000 1.256 95 A CA -0.620 51.370 52.037 -0.078 0.000 0.851 95 A CB 0.377 19.307 19.000 -0.117 0.000 1.172 95 A HN 0.739 nan 8.150 nan 0.000 0.508 96 D N 1.828 122.189 120.400 -0.065 0.000 2.225 96 D HA 0.420 5.047 4.640 -0.021 0.000 0.248 96 D C -0.510 175.748 176.300 -0.070 0.000 1.096 96 D CA 0.171 54.139 54.000 -0.053 0.000 0.863 96 D CB 1.952 42.739 40.800 -0.021 0.000 1.156 96 D HN 0.184 nan 8.370 nan 0.000 0.450 97 V N 1.784 121.655 119.914 -0.072 0.000 2.384 97 V HA 0.403 4.510 4.120 -0.021 0.000 0.287 97 V C 0.108 176.218 176.094 0.027 0.000 1.020 97 V CA -0.465 61.778 62.300 -0.095 0.000 0.850 97 V CB 1.630 33.326 31.823 -0.212 0.000 0.987 97 V HN 0.460 nan 8.190 nan 0.000 0.436 98 S N 5.997 121.718 115.700 0.035 0.000 2.779 98 S HA 0.742 5.199 4.470 -0.021 0.000 0.293 98 S C -0.967 173.676 174.600 0.071 0.000 1.150 98 S CA -0.363 57.889 58.200 0.086 0.000 1.057 98 S CB 0.419 63.647 63.200 0.046 0.000 1.021 98 S HN 0.577 nan 8.310 nan 0.000 0.485 99 I N 3.088 123.725 120.570 0.111 0.000 2.689 99 I HA 0.505 4.663 4.170 -0.021 0.000 0.299 99 I C -0.399 175.791 176.117 0.121 0.000 1.059 99 I CA -0.714 60.654 61.300 0.113 0.000 1.055 99 I CB 2.375 40.471 38.000 0.160 0.000 1.243 99 I HN 0.544 nan 8.210 nan 0.000 0.425 100 E N 3.642 123.902 120.200 0.100 0.000 2.210 100 E HA 0.421 4.759 4.350 -0.021 0.000 0.266 100 E C -1.826 174.837 176.600 0.106 0.000 0.883 100 E CA -0.544 55.918 56.400 0.103 0.000 0.761 100 E CB 2.056 31.796 29.700 0.067 0.000 1.156 100 E HN 0.548 nan 8.360 nan 0.000 0.412 101 D N 1.707 122.183 120.400 0.126 0.000 2.787 101 D HA 0.284 4.912 4.640 -0.021 0.000 0.246 101 D C -0.606 175.761 176.300 0.111 0.000 1.150 101 D CA -0.452 53.619 54.000 0.118 0.000 0.864 101 D CB 1.760 42.644 40.800 0.140 0.000 1.481 101 D HN 0.251 nan 8.370 nan 0.000 0.509 102 S N 1.474 117.228 115.700 0.090 0.000 2.557 102 S HA 0.083 4.541 4.470 -0.021 0.000 0.223 102 S C 1.301 175.963 174.600 0.104 0.000 0.969 102 S CA -0.276 57.977 58.200 0.088 0.000 0.927 102 S CB 0.522 63.762 63.200 0.066 0.000 0.806 102 S HN 0.404 nan 8.310 nan 0.000 0.489 103 V N 1.983 121.962 119.914 0.107 0.000 2.581 103 V HA 0.205 4.313 4.120 -0.021 0.000 0.240 103 V C 1.107 177.294 176.094 0.154 0.000 1.054 103 V CA 0.236 62.610 62.300 0.123 0.000 1.076 103 V CB -0.405 31.448 31.823 0.050 0.000 0.748 103 V HN 0.572 nan 8.190 nan 0.000 0.474 104 I N -0.687 119.957 120.570 0.125 0.000 2.993 104 I HA 0.387 4.545 4.170 -0.021 0.000 0.286 104 I C 0.164 176.376 176.117 0.158 0.000 1.215 104 I CA 0.706 62.092 61.300 0.143 0.000 1.393 104 I CB 0.486 38.564 38.000 0.130 0.000 1.371 104 I HN 0.161 nan 8.210 nan 0.000 0.602 105 S N 2.791 118.577 115.700 0.143 0.000 2.607 105 S HA 0.567 5.024 4.470 -0.021 0.000 0.273 105 S C -0.072 174.553 174.600 0.043 0.000 1.148 105 S CA -0.911 57.354 58.200 0.108 0.000 0.833 105 S CB 1.623 64.897 63.200 0.124 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.470 106 L N 2.241 123.482 121.223 0.030 0.000 2.728 106 L HA 0.366 4.694 4.340 -0.021 0.000 0.238 106 L C 0.531 177.402 176.870 0.002 0.000 1.143 106 L CA -0.089 54.744 54.840 -0.012 0.000 0.937 106 L CB 0.137 42.196 42.059 0.000 0.000 1.225 106 L HN 0.641 nan 8.230 nan 0.000 0.507 107 S N -1.421 114.293 115.700 0.022 0.000 2.671 107 S HA 0.858 5.316 4.470 -0.021 0.000 0.277 107 S C 0.039 174.658 174.600 0.032 0.000 1.165 107 S CA -0.068 58.143 58.200 0.019 0.000 0.822 107 S CB 2.215 65.424 63.200 0.016 0.000 1.150 107 S HN 0.311 nan 8.310 nan 0.000 0.479 108 G N 1.559 110.374 108.800 0.024 0.000 2.645 108 G HA2 -0.202 3.746 3.960 -0.021 0.000 0.239 108 G HA3 -0.202 3.746 3.960 -0.021 0.000 0.239 108 G C 0.210 175.144 174.900 0.057 0.000 1.331 108 G CA 0.559 45.672 45.100 0.022 0.000 0.890 108 G HN 1.382 nan 8.290 nan 0.000 0.572 109 D N -0.985 119.442 120.400 0.046 0.000 2.317 109 D HA -0.059 4.569 4.640 -0.021 0.000 0.211 109 D C 1.349 177.842 176.300 0.321 0.000 0.966 109 D CA 1.604 55.679 54.000 0.126 0.000 0.876 109 D CB -0.388 40.454 40.800 0.070 0.000 0.927 109 D HN 0.774 nan 8.370 nan 0.000 0.519 110 H N -0.535 118.610 119.070 0.124 0.000 2.538 110 H HA 0.178 4.722 4.556 -0.021 0.000 0.286 110 H C 0.230 175.699 175.328 0.235 0.000 1.035 110 H CA -0.818 55.349 56.048 0.199 0.000 1.169 110 H CB 0.216 30.040 29.762 0.104 0.000 1.417 110 H HN 0.113 nan 8.280 nan 0.000 0.567 111 C N 2.085 121.530 119.300 0.242 0.000 2.653 111 C HA 0.041 4.488 4.460 -0.021 0.000 0.421 111 C C 2.064 176.997 174.990 -0.094 0.000 1.334 111 C CA -0.215 58.838 59.018 0.059 0.000 1.885 111 C CB -1.097 26.649 27.740 0.009 0.000 2.645 111 C HN 0.695 nan 8.230 nan 0.000 0.601 112 I N 3.755 124.222 120.570 -0.172 0.000 3.968 112 I HA 0.362 4.520 4.170 -0.021 0.000 0.328 112 I C 0.490 176.408 176.117 -0.331 0.000 1.290 112 I CA -0.069 61.034 61.300 -0.328 0.000 1.163 112 I CB -0.258 37.564 38.000 -0.295 0.000 1.024 112 I HN 0.460 nan 8.210 nan 0.000 0.413 113 I N 3.540 123.961 120.570 -0.248 0.000 2.683 113 I HA 0.168 4.325 4.170 -0.021 0.000 0.286 113 I C 1.514 177.526 176.117 -0.175 0.000 1.175 113 I CA 1.464 62.642 61.300 -0.204 0.000 1.429 113 I CB 0.533 38.450 38.000 -0.138 0.000 1.371 113 I HN 0.534 nan 8.210 nan 0.000 0.569 114 G N 4.784 113.496 108.800 -0.148 0.000 2.159 114 G HA2 -0.240 3.708 3.960 -0.021 0.000 0.256 114 G HA3 -0.240 3.708 3.960 -0.021 0.000 0.256 114 G C 0.412 175.240 174.900 -0.121 0.000 0.977 114 G CA -0.230 44.805 45.100 -0.109 0.000 0.652 114 G HN 0.597 nan 8.290 nan 0.000 0.531 115 R N -0.612 119.776 120.500 -0.187 0.000 2.719 115 R HA 0.701 5.029 4.340 -0.021 0.000 0.233 115 R C -0.476 175.754 176.300 -0.117 0.000 1.257 115 R CA -0.345 55.642 56.100 -0.187 0.000 1.109 115 R CB 0.712 30.790 30.300 -0.370 0.000 1.447 115 R HN 0.116 nan 8.270 nan 0.000 0.537 116 T N 1.611 116.127 114.554 -0.064 0.000 2.797 116 T HA 0.310 4.647 4.350 -0.021 0.000 0.279 116 T C -0.865 173.826 174.700 -0.016 0.000 0.991 116 T CA -0.596 61.486 62.100 -0.030 0.000 0.979 116 T CB 1.125 69.989 68.868 -0.008 0.000 0.943 116 T HN 0.158 nan 8.240 nan 0.000 0.444 117 L N 5.031 126.236 121.223 -0.029 0.000 2.312 117 L HA 0.719 5.046 4.340 -0.021 0.000 0.281 117 L C -0.996 175.843 176.870 -0.051 0.000 1.070 117 L CA -0.151 54.660 54.840 -0.048 0.000 0.805 117 L CB 0.933 42.977 42.059 -0.024 0.000 1.174 117 L HN 0.431 nan 8.230 nan 0.000 0.434 118 V N 5.433 125.315 119.914 -0.054 0.000 2.638 118 V HA 0.470 4.578 4.120 -0.021 0.000 0.306 118 V C -0.695 175.410 176.094 0.019 0.000 1.052 118 V CA -0.802 61.441 62.300 -0.095 0.000 0.885 118 V CB 1.895 33.544 31.823 -0.291 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.424 119 V N 4.795 124.724 119.914 0.024 0.000 2.435 119 V HA 0.568 4.675 4.120 -0.021 0.000 0.290 119 V C -0.368 175.726 176.094 -0.001 0.000 1.030 119 V CA -0.168 62.215 62.300 0.138 0.000 0.881 119 V CB 1.280 33.183 31.823 0.132 0.000 0.983 119 V HN 0.906 nan 8.190 nan 0.000 0.445 120 H N 3.760 122.926 119.070 0.159 0.000 2.544 120 H HA 0.285 4.829 4.556 -0.019 0.000 0.342 120 H C 0.685 176.164 175.328 0.252 0.000 1.185 120 H CA 0.002 56.159 56.048 0.182 0.000 1.264 120 H CB 2.030 31.918 29.762 0.210 0.000 1.607 120 H HN 0.840 nan 8.280 nan 0.000 0.550 121 E N 1.539 121.931 120.200 0.320 0.000 2.070 121 E HA -0.139 4.199 4.350 -0.021 0.000 0.197 121 E C -0.307 176.429 176.600 0.226 0.000 1.004 121 E CA 1.359 57.918 56.400 0.265 0.000 0.805 121 E CB 0.349 30.153 29.700 0.173 0.000 0.744 121 E HN 0.444 nan 8.360 nan 0.000 0.451 122 K N -0.789 119.706 120.400 0.158 0.000 2.346 122 K HA 0.559 4.866 4.320 -0.021 0.000 0.238 122 K C -0.785 175.810 176.600 -0.008 0.000 1.039 122 K CA -0.566 55.730 56.287 0.015 0.000 0.861 122 K CB 1.530 34.053 32.500 0.037 0.000 1.278 122 K HN 0.058 nan 8.250 nan 0.000 0.460 123 A N 1.203 123.989 122.820 -0.056 0.000 2.498 123 A HA -0.006 4.301 4.320 -0.021 0.000 0.239 123 A C -0.248 177.366 177.584 0.049 0.000 1.068 123 A CA 0.160 52.189 52.037 -0.012 0.000 0.766 123 A CB -0.032 18.952 19.000 -0.027 0.000 1.003 123 A HN 0.643 nan 8.150 nan 0.000 0.497 124 D N 1.229 121.686 120.400 0.095 0.000 2.317 124 D HA 0.182 4.810 4.640 -0.021 0.000 0.252 124 D C 0.210 176.590 176.300 0.133 0.000 1.174 124 D CA -0.236 53.864 54.000 0.165 0.000 0.866 124 D CB 0.997 41.970 40.800 0.288 0.000 1.127 124 D HN 0.524 nan 8.370 nan 0.000 0.467 125 D N 3.741 124.214 120.400 0.121 0.000 2.336 125 D HA -0.036 4.592 4.640 -0.021 0.000 0.229 125 D C 1.102 177.457 176.300 0.091 0.000 1.061 125 D CA -0.172 53.878 54.000 0.083 0.000 0.875 125 D CB -0.435 40.398 40.800 0.055 0.000 0.904 125 D HN 0.507 nan 8.370 nan 0.000 0.525 126 L N -0.843 120.466 121.223 0.142 0.000 3.843 126 L HA -0.247 4.081 4.340 -0.021 0.000 0.411 126 L C 1.373 178.254 176.870 0.019 0.000 1.205 126 L CA 0.246 55.124 54.840 0.063 0.000 0.945 126 L CB -2.124 39.949 42.059 0.023 0.000 1.929 126 L HN 0.485 nan 8.230 nan 0.000 0.934 127 G N -0.281 108.598 108.800 0.131 0.000 2.168 127 G HA2 -0.355 3.593 3.960 -0.021 0.000 0.263 127 G HA3 -0.355 3.593 3.960 -0.021 0.000 0.263 127 G C 0.622 175.543 174.900 0.034 0.000 0.977 127 G CA 0.860 46.019 45.100 0.098 0.000 0.659 127 G HN 0.527 nan 8.290 nan 0.000 0.533 128 K N -0.017 120.400 120.400 0.029 0.000 2.514 128 K HA 0.377 4.684 4.320 -0.021 0.000 0.207 128 K C 2.049 178.658 176.600 0.015 0.000 1.035 128 K CA 0.365 56.660 56.287 0.013 0.000 1.113 128 K CB 0.466 32.970 32.500 0.006 0.000 0.846 128 K HN 0.249 nan 8.250 nan 0.000 0.491 129 G N 0.045 108.858 108.800 0.022 0.000 2.683 129 G HA2 0.049 3.997 3.960 -0.021 0.000 0.213 129 G HA3 0.049 3.997 3.960 -0.021 0.000 0.213 129 G C 0.982 175.887 174.900 0.009 0.000 1.142 129 G CA 0.363 45.473 45.100 0.017 0.000 0.793 129 G HN 0.383 nan 8.290 nan 0.000 0.534 130 G N 0.262 109.066 108.800 0.008 0.000 2.153 130 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.252 130 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.252 130 G C 0.215 175.116 174.900 0.001 0.000 0.994 130 G CA 0.457 45.559 45.100 0.003 0.000 0.698 130 G HN 0.958 nan 8.290 nan 0.000 0.521 131 N N -0.702 117.998 118.700 0.001 0.000 2.525 131 N HA 0.462 5.190 4.740 -0.021 0.000 0.288 131 N C 0.812 176.318 175.510 -0.005 0.000 1.242 131 N CA -0.474 52.574 53.050 -0.003 0.000 0.905 131 N CB 0.921 39.407 38.487 -0.003 0.000 1.258 131 N HN 0.161 nan 8.380 nan 0.000 0.551 132 E N -0.635 119.560 120.200 -0.009 0.000 2.150 132 E HA -0.142 4.195 4.350 -0.021 0.000 0.193 132 E C 0.652 177.239 176.600 -0.022 0.000 0.985 132 E CA 0.952 57.344 56.400 -0.013 0.000 0.814 132 E CB 0.136 29.828 29.700 -0.012 0.000 0.752 132 E HN 0.504 nan 8.360 nan 0.000 0.466 133 E N 0.038 120.221 120.200 -0.028 0.000 2.418 133 E HA -0.078 4.260 4.350 -0.021 0.000 0.197 133 E C 1.830 178.393 176.600 -0.061 0.000 1.026 133 E CA 0.193 56.562 56.400 -0.051 0.000 0.862 133 E CB 0.085 29.757 29.700 -0.047 0.000 0.799 133 E HN 0.120 nan 8.360 nan 0.000 0.518 134 S N 0.290 115.976 115.700 -0.023 0.000 2.382 134 S HA -0.131 4.326 4.470 -0.021 0.000 0.228 134 S C 2.044 176.668 174.600 0.040 0.000 1.027 134 S CA 1.885 60.090 58.200 0.009 0.000 0.991 134 S CB -0.095 63.120 63.200 0.025 0.000 0.823 134 S HN 0.473 nan 8.310 nan 0.000 0.469 135 T N -2.109 112.452 114.554 0.013 0.000 3.129 135 T HA 0.300 4.637 4.350 -0.021 0.000 0.251 135 T C 1.272 175.988 174.700 0.027 0.000 1.117 135 T CA 0.285 62.401 62.100 0.027 0.000 1.034 135 T CB 0.088 68.957 68.868 0.000 0.000 0.968 135 T HN 0.295 nan 8.240 nan 0.000 0.526 136 K N 0.451 120.821 120.400 -0.050 0.000 2.353 136 K HA 0.150 4.458 4.320 -0.021 0.000 0.206 136 K C 2.170 178.542 176.600 -0.379 0.000 1.191 136 K CA 0.971 57.200 56.287 -0.097 0.000 0.897 136 K CB 0.634 33.067 32.500 -0.110 0.000 1.283 136 K HN 0.377 nan 8.250 nan 0.000 0.477 137 T N -3.644 110.600 114.554 -0.517 0.000 2.975 137 T HA 0.214 4.552 4.350 -0.021 0.000 0.261 137 T C 1.256 175.542 174.700 -0.690 0.000 0.984 137 T CA 0.539 62.214 62.100 -0.708 0.000 0.911 137 T CB 1.067 69.727 68.868 -0.346 0.000 1.127 137 T HN 0.293 nan 8.240 nan 0.000 0.514 138 G N 2.699 111.173 108.800 -0.543 0.000 2.155 138 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.257 138 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.257 138 G C 0.364 175.231 174.900 -0.056 0.000 0.983 138 G CA 0.137 45.125 45.100 -0.186 0.000 0.676 138 G HN 0.695 nan 8.290 nan 0.000 0.528 139 N N -2.351 116.299 118.700 -0.084 0.000 2.754 139 N HA -0.250 4.477 4.740 -0.021 0.000 0.248 139 N C 1.279 176.790 175.510 0.002 0.000 1.093 139 N CA 1.484 54.518 53.050 -0.027 0.000 0.699 139 N CB -1.411 37.073 38.487 -0.005 0.000 1.016 139 N HN 1.566 nan 8.380 nan 0.000 0.552 140 A N -0.354 122.456 122.820 -0.018 0.000 2.218 140 A HA 0.486 4.794 4.320 -0.021 0.000 0.209 140 A C 1.594 179.252 177.584 0.125 0.000 1.168 140 A CA 1.621 53.670 52.037 0.021 0.000 0.804 140 A CB -0.016 18.945 19.000 -0.064 0.000 0.834 140 A HN 1.203 nan 8.150 nan 0.000 0.482 141 G N -0.674 108.204 108.800 0.131 0.000 2.525 141 G HA2 -0.181 3.767 3.960 -0.021 0.000 0.248 141 G HA3 -0.181 3.767 3.960 -0.021 0.000 0.248 141 G C 0.413 175.492 174.900 0.299 0.000 1.238 141 G CA -0.052 45.154 45.100 0.176 0.000 0.926 141 G HN 0.806 nan 8.290 nan 0.000 0.574 142 S N 0.154 115.979 115.700 0.207 0.000 2.608 142 S HA 0.515 4.972 4.470 -0.021 0.000 0.261 142 S C 0.787 175.460 174.600 0.122 0.000 1.314 142 S CA 0.000 58.292 58.200 0.154 0.000 0.992 142 S CB 0.269 63.519 63.200 0.084 0.000 0.935 142 S HN 0.610 nan 8.310 nan 0.000 0.564 143 R N 1.683 122.173 120.500 -0.016 0.000 2.229 143 R HA 0.338 4.665 4.340 -0.021 0.000 0.332 143 R C 0.422 176.655 176.300 -0.112 0.000 0.989 143 R CA -0.248 55.728 56.100 -0.206 0.000 0.842 143 R CB 0.537 30.695 30.300 -0.236 0.000 1.119 143 R HN 0.546 nan 8.270 nan 0.000 0.456 144 L N 1.405 122.566 121.223 -0.103 0.000 2.298 144 L HA 0.312 4.640 4.340 -0.021 0.000 0.209 144 L C 0.683 177.515 176.870 -0.063 0.000 1.084 144 L CA 0.336 55.145 54.840 -0.052 0.000 0.816 144 L CB 0.220 42.260 42.059 -0.031 0.000 0.967 144 L HN 0.656 nan 8.230 nan 0.000 0.460 145 A N -0.810 121.961 122.820 -0.081 0.000 2.599 145 A HA 0.614 4.922 4.320 -0.021 0.000 0.294 145 A C -1.295 176.247 177.584 -0.070 0.000 1.055 145 A CA -0.533 51.467 52.037 -0.062 0.000 0.683 145 A CB 1.082 20.055 19.000 -0.045 0.000 1.278 145 A HN 0.201 nan 8.150 nan 0.000 0.412 146 c N -0.818 117.750 118.600 -0.055 0.000 3.292 146 c HA 1.039 5.597 4.570 -0.021 0.000 0.338 146 c C 0.024 174.095 174.090 -0.032 0.000 1.323 146 c CA 0.035 56.330 56.329 -0.056 0.000 1.232 146 c CB 1.187 43.638 42.510 -0.098 0.000 1.517 146 c HN 2.625 nan 8.230 nan 0.000 0.470 147 G N 0.003 108.789 108.800 -0.022 0.000 2.646 147 G HA2 0.643 4.591 3.960 -0.021 0.000 0.291 147 G HA3 0.643 4.591 3.960 -0.021 0.000 0.291 147 G C -1.628 173.263 174.900 -0.015 0.000 1.445 147 G CA -0.472 44.620 45.100 -0.014 0.000 0.814 147 G HN 1.374 nan 8.290 nan 0.000 0.495 148 V N 0.986 120.889 119.914 -0.018 0.000 2.583 148 V HA 0.301 4.409 4.120 -0.021 0.000 0.287 148 V C 0.523 176.596 176.094 -0.034 0.000 1.051 148 V CA -0.325 61.957 62.300 -0.030 0.000 1.010 148 V CB 1.254 33.060 31.823 -0.028 0.000 0.988 148 V HN 0.528 nan 8.190 nan 0.000 0.478 149 I N 4.254 124.782 120.570 -0.071 0.000 2.436 149 I HA 0.425 4.583 4.170 -0.021 0.000 0.289 149 I C 0.985 177.042 176.117 -0.099 0.000 1.083 149 I CA 0.594 61.831 61.300 -0.104 0.000 1.372 149 I CB 0.520 38.360 38.000 -0.266 0.000 1.408 149 I HN 0.735 nan 8.210 nan 0.000 0.516 150 G N 6.475 115.242 108.800 -0.056 0.000 2.454 150 G HA2 0.686 4.633 3.960 -0.021 0.000 0.329 150 G HA3 0.686 4.633 3.960 -0.021 0.000 0.329 150 G C -0.440 174.439 174.900 -0.034 0.000 1.177 150 G CA -0.830 44.244 45.100 -0.043 0.000 0.951 150 G HN 0.485 nan 8.290 nan 0.000 0.485 151 I N 1.231 121.784 120.570 -0.029 0.000 2.556 151 I HA 0.352 4.509 4.170 -0.021 0.000 0.284 151 I C 0.901 177.020 176.117 0.003 0.000 1.114 151 I CA 0.010 61.302 61.300 -0.013 0.000 1.418 151 I CB 1.130 39.122 38.000 -0.013 0.000 1.394 151 I HN 0.483 nan 8.210 nan 0.000 0.552 152 A N 6.205 129.036 122.820 0.019 0.000 2.330 152 A HA 0.559 4.867 4.320 -0.021 0.000 0.329 152 A C -0.256 177.347 177.584 0.032 0.000 1.135 152 A CA -0.683 51.370 52.037 0.027 0.000 0.817 152 A CB 1.176 20.200 19.000 0.039 0.000 1.269 152 A HN 0.767 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481