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 3gtt_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 M N 0.791 120.417 119.600 0.044 0.000 2.242 2 M HA 0.477 4.968 4.480 0.018 0.000 0.344 2 M C 0.239 176.582 176.300 0.071 0.000 1.140 2 M CA 1.079 56.409 55.300 0.049 0.000 1.160 2 M CB 0.760 33.388 32.600 0.046 0.000 1.491 2 M HN 0.381 nan 8.290 nan 0.000 0.459 3 K N 1.175 121.619 120.400 0.074 0.000 2.501 3 K HA 0.848 5.179 4.320 0.018 0.000 0.252 3 K C -1.533 175.134 176.600 0.111 0.000 0.934 3 K CA -0.598 55.757 56.287 0.113 0.000 0.797 3 K CB 2.301 34.862 32.500 0.101 0.000 1.270 3 K HN 0.740 nan 8.250 nan 0.000 0.431 4 A N 1.453 124.381 122.820 0.180 0.000 2.486 4 A HA 0.903 5.234 4.320 0.018 0.000 0.289 4 A C -1.564 176.190 177.584 0.283 0.000 1.176 4 A CA -0.741 51.365 52.037 0.116 0.000 0.757 4 A CB 1.940 20.860 19.000 -0.133 0.000 1.337 4 A HN 0.423 nan 8.150 nan 0.000 0.423 5 V N -1.267 118.753 119.914 0.176 0.000 3.147 5 V HA 0.681 4.812 4.120 0.018 0.000 0.306 5 V C -1.614 174.551 176.094 0.118 0.000 1.209 5 V CA -0.256 62.152 62.300 0.180 0.000 1.023 5 V CB 1.851 33.727 31.823 0.089 0.000 1.059 5 V HN 1.723 nan 8.190 nan 0.000 0.435 6 C N 4.953 124.321 119.300 0.114 0.000 2.607 6 C HA 0.762 5.233 4.460 0.018 0.000 0.350 6 C C -1.036 173.971 174.990 0.029 0.000 1.101 6 C CA -0.305 58.772 59.018 0.098 0.000 1.282 6 C CB 0.660 28.543 27.740 0.238 0.000 1.825 6 C HN 0.843 nan 8.230 nan 0.000 0.460 7 V N 7.253 127.173 119.914 0.009 0.000 2.394 7 V HA 0.457 4.588 4.120 0.018 0.000 0.282 7 V C -0.065 176.034 176.094 0.007 0.000 1.031 7 V CA -0.252 62.047 62.300 -0.002 0.000 0.881 7 V CB 1.461 33.280 31.823 -0.007 0.000 0.982 7 V HN 0.748 nan 8.190 nan 0.000 0.451 8 L N 6.123 127.352 121.223 0.010 0.000 2.289 8 L HA 0.620 4.970 4.340 0.018 0.000 0.285 8 L C 0.024 176.890 176.870 -0.007 0.000 1.049 8 L CA -0.156 54.690 54.840 0.010 0.000 0.804 8 L CB 0.980 43.058 42.059 0.033 0.000 1.195 8 L HN 0.537 nan 8.230 nan 0.000 0.428 9 K N 1.824 122.215 120.400 -0.015 0.000 2.523 9 K HA 0.767 5.098 4.320 0.018 0.000 0.257 9 K C -0.474 176.110 176.600 -0.027 0.000 0.932 9 K CA -0.689 55.586 56.287 -0.019 0.000 0.812 9 K CB 2.676 35.167 32.500 -0.016 0.000 1.326 9 K HN 0.721 nan 8.250 nan 0.000 0.433 10 G N 0.296 109.080 108.800 -0.027 0.000 2.975 10 G HA2 0.181 4.152 3.960 0.018 0.000 0.291 10 G HA3 0.181 4.152 3.960 0.018 0.000 0.291 10 G C -0.429 174.458 174.900 -0.022 0.000 1.334 10 G CA -0.409 44.674 45.100 -0.029 0.000 0.843 10 G HN 0.481 nan 8.290 nan 0.000 0.548 11 D N -0.210 120.178 120.400 -0.019 0.000 2.162 11 D HA 0.073 4.724 4.640 0.018 0.000 0.203 11 D C 1.810 178.103 176.300 -0.012 0.000 0.967 11 D CA 1.240 55.232 54.000 -0.013 0.000 0.840 11 D CB -0.159 40.635 40.800 -0.010 0.000 0.972 11 D HN 0.408 nan 8.370 nan 0.000 0.482 12 G N 0.910 109.702 108.800 -0.013 0.000 2.546 12 G HA2 0.227 4.198 3.960 0.018 0.000 0.239 12 G HA3 0.227 4.198 3.960 0.018 0.000 0.239 12 G C -1.536 173.355 174.900 -0.015 0.000 1.476 12 G CA -0.353 44.740 45.100 -0.011 0.000 1.064 12 G HN 0.021 nan 8.290 nan 0.000 0.561 13 P HA 0.164 nan 4.420 nan 0.000 0.240 13 P C 0.203 177.485 177.300 -0.030 0.000 1.190 13 P CA -0.085 63.003 63.100 -0.020 0.000 0.781 13 P CB 0.201 31.891 31.700 -0.018 0.000 0.931 14 V N 2.411 122.303 119.914 -0.038 0.000 2.555 14 V HA 0.185 4.316 4.120 0.018 0.000 0.286 14 V C 0.509 176.578 176.094 -0.041 0.000 1.044 14 V CA 0.270 62.539 62.300 -0.053 0.000 1.026 14 V CB 0.167 31.947 31.823 -0.071 0.000 0.981 14 V HN 0.245 nan 8.190 nan 0.000 0.480 15 Q N 3.686 123.461 119.800 -0.042 0.000 2.685 15 Q HA 0.847 5.198 4.340 0.018 0.000 0.301 15 Q C -0.495 175.486 176.000 -0.032 0.000 0.924 15 Q CA -0.708 55.077 55.803 -0.030 0.000 0.755 15 Q CB 2.566 31.290 28.738 -0.022 0.000 1.470 15 Q HN 0.947 nan 8.270 nan 0.000 0.434 16 G N -0.236 108.552 108.800 -0.021 0.000 2.316 16 G HA2 0.459 4.430 3.960 0.018 0.000 0.296 16 G HA3 0.459 4.430 3.960 0.018 0.000 0.296 16 G C -1.637 173.251 174.900 -0.020 0.000 1.399 16 G CA -0.369 44.716 45.100 -0.025 0.000 0.833 16 G HN 0.573 nan 8.290 nan 0.000 0.565 17 T N 0.923 115.455 114.554 -0.038 0.000 2.881 17 T HA 0.620 4.981 4.350 0.018 0.000 0.290 17 T C -0.607 174.012 174.700 -0.135 0.000 1.000 17 T CA -0.457 61.590 62.100 -0.089 0.000 0.978 17 T CB 1.318 70.131 68.868 -0.093 0.000 0.997 17 T HN 0.485 nan 8.240 nan 0.000 0.443 18 I N 3.445 123.916 120.570 -0.163 0.000 2.418 18 I HA 0.353 4.534 4.170 0.018 0.000 0.287 18 I C -0.281 175.659 176.117 -0.294 0.000 1.008 18 I CA -0.709 60.486 61.300 -0.176 0.000 1.104 18 I CB 1.370 39.358 38.000 -0.020 0.000 1.264 18 I HN 0.704 nan 8.210 nan 0.000 0.438 19 H N 5.779 124.787 119.070 -0.104 0.000 2.467 19 H HA 0.594 5.160 4.556 0.017 0.000 0.331 19 H C -0.932 174.293 175.328 -0.171 0.000 1.120 19 H CA -0.058 55.987 56.048 -0.005 0.000 1.270 19 H CB 1.364 31.134 29.762 0.012 0.000 1.466 19 H HN 0.274 nan 8.280 nan 0.000 0.504 20 F N 0.527 120.567 119.950 0.150 0.000 2.538 20 F HA 0.429 4.970 4.527 0.023 0.000 0.325 20 F C 0.059 175.914 175.800 0.091 0.000 1.066 20 F CA -0.782 57.279 58.000 0.103 0.000 0.946 20 F CB 1.925 40.967 39.000 0.070 0.000 1.199 20 F HN 0.492 nan 8.300 nan 0.000 0.473 21 E N 1.691 122.035 120.200 0.240 0.000 2.347 21 E HA 0.247 4.608 4.350 0.018 0.000 0.285 21 E C -1.895 174.781 176.600 0.127 0.000 0.925 21 E CA -0.648 55.844 56.400 0.154 0.000 0.779 21 E CB 1.930 31.690 29.700 0.100 0.000 1.233 21 E HN 0.718 nan 8.360 nan 0.000 0.414 22 Q N 4.350 124.213 119.800 0.104 0.000 2.294 22 Q HA 0.246 4.596 4.340 0.018 0.000 0.264 22 Q C 0.058 176.094 176.000 0.060 0.000 0.992 22 Q CA -0.727 55.126 55.803 0.084 0.000 0.747 22 Q CB 1.024 29.815 28.738 0.089 0.000 1.262 22 Q HN 0.387 nan 8.270 nan 0.000 0.452 23 K N 1.084 121.513 120.400 0.049 0.000 2.103 23 K HA 0.033 4.364 4.320 0.018 0.000 0.207 23 K C 0.353 176.973 176.600 0.032 0.000 1.048 23 K CA 1.388 57.697 56.287 0.037 0.000 0.930 23 K CB -0.001 32.517 32.500 0.030 0.000 0.716 23 K HN 0.621 nan 8.250 nan 0.000 0.444 24 A N -1.435 121.405 122.820 0.033 0.000 2.493 24 A HA 0.370 4.701 4.320 0.018 0.000 0.300 24 A C 0.932 178.533 177.584 0.030 0.000 1.152 24 A CA 0.032 52.086 52.037 0.028 0.000 0.643 24 A CB 0.441 19.453 19.000 0.021 0.000 1.316 24 A HN -0.095 nan 8.150 nan 0.000 0.469 25 S N -0.968 114.746 115.700 0.024 0.000 2.368 25 S HA -0.060 4.421 4.470 0.018 0.000 0.225 25 S C 1.539 176.150 174.600 0.019 0.000 1.030 25 S CA 2.383 60.597 58.200 0.022 0.000 0.999 25 S CB -0.367 62.843 63.200 0.016 0.000 0.844 25 S HN 1.515 nan 8.310 nan 0.000 0.459 26 G N 0.045 108.854 108.800 0.015 0.000 3.141 26 G HA2 0.215 4.186 3.960 0.018 0.000 0.218 26 G HA3 0.215 4.186 3.960 0.018 0.000 0.218 26 G C 0.164 175.075 174.900 0.018 0.000 1.170 26 G CA -0.211 44.895 45.100 0.010 0.000 0.769 26 G HN 0.353 nan 8.290 nan 0.000 0.546 27 E N 0.668 120.885 120.200 0.028 0.000 2.283 27 E HA 0.447 4.808 4.350 0.018 0.000 0.267 27 E C -2.129 174.499 176.600 0.047 0.000 1.045 27 E CA -2.046 54.374 56.400 0.034 0.000 0.884 27 E CB 1.230 30.952 29.700 0.036 0.000 1.106 27 E HN -0.042 nan 8.360 nan 0.000 0.408 28 P HA 0.023 nan 4.420 nan 0.000 0.271 28 P C -1.017 176.331 177.300 0.080 0.000 1.233 28 P CA -0.167 62.971 63.100 0.063 0.000 0.789 28 P CB 0.493 32.224 31.700 0.053 0.000 0.951 29 V N 2.313 122.290 119.914 0.105 0.000 2.370 29 V HA 0.193 4.324 4.120 0.018 0.000 0.283 29 V C 0.052 176.219 176.094 0.121 0.000 1.023 29 V CA -0.522 61.861 62.300 0.137 0.000 0.857 29 V CB 1.696 33.636 31.823 0.196 0.000 0.985 29 V HN 0.189 nan 8.190 nan 0.000 0.443 30 V N 6.886 126.860 119.914 0.099 0.000 2.370 30 V HA 0.410 4.541 4.120 0.018 0.000 0.279 30 V C -0.225 175.872 176.094 0.003 0.000 1.029 30 V CA -0.522 61.809 62.300 0.052 0.000 0.870 30 V CB 1.305 33.151 31.823 0.038 0.000 0.984 30 V HN 0.566 nan 8.190 nan 0.000 0.451 31 L N 5.301 126.487 121.223 -0.062 0.000 2.307 31 L HA 0.721 5.072 4.340 0.018 0.000 0.282 31 L C 0.366 177.161 176.870 -0.126 0.000 1.051 31 L CA 0.566 55.271 54.840 -0.224 0.000 0.804 31 L CB 1.823 43.728 42.059 -0.257 0.000 1.197 31 L HN 0.862 nan 8.230 nan 0.000 0.431 32 S N 0.533 116.161 115.700 -0.120 0.000 2.564 32 S HA 1.026 5.507 4.470 0.018 0.000 0.274 32 S C -0.364 174.225 174.600 -0.018 0.000 1.124 32 S CA -0.170 58.000 58.200 -0.050 0.000 0.869 32 S CB 2.254 65.448 63.200 -0.010 0.000 1.105 32 S HN 1.102 nan 8.310 nan 0.000 0.472 33 G N 0.229 109.019 108.800 -0.016 0.000 2.351 33 G HA2 0.448 4.419 3.960 0.018 0.000 0.279 33 G HA3 0.448 4.419 3.960 0.018 0.000 0.279 33 G C -2.204 172.668 174.900 -0.046 0.000 1.297 33 G CA -0.415 44.687 45.100 0.003 0.000 0.886 33 G HN 0.967 nan 8.290 nan 0.000 0.493 34 Q N -0.863 118.904 119.800 -0.054 0.000 2.391 34 Q HA 0.690 5.041 4.340 0.018 0.000 0.279 34 Q C -1.763 174.188 176.000 -0.082 0.000 1.028 34 Q CA -0.817 54.943 55.803 -0.070 0.000 0.836 34 Q CB 2.232 30.947 28.738 -0.038 0.000 1.414 34 Q HN 0.657 nan 8.270 nan 0.000 0.397 35 I N 2.061 122.568 120.570 -0.106 0.000 2.608 35 I HA 0.534 4.715 4.170 0.018 0.000 0.295 35 I C -0.415 175.648 176.117 -0.091 0.000 1.049 35 I CA -0.801 60.437 61.300 -0.102 0.000 1.063 35 I CB 2.389 40.302 38.000 -0.146 0.000 1.248 35 I HN 0.747 nan 8.210 nan 0.000 0.424 36 T N -0.022 114.487 114.554 -0.074 0.000 2.916 36 T HA 0.693 5.054 4.350 0.018 0.000 0.292 36 T C 0.557 175.216 174.700 -0.068 0.000 1.055 36 T CA -0.090 61.972 62.100 -0.063 0.000 1.009 36 T CB 1.871 70.715 68.868 -0.041 0.000 1.118 36 T HN 1.137 nan 8.240 nan 0.000 0.497 37 G N 0.686 109.450 108.800 -0.059 0.000 2.175 37 G HA2 -0.180 3.791 3.960 0.018 0.000 0.244 37 G HA3 -0.180 3.791 3.960 0.018 0.000 0.244 37 G C -0.074 174.781 174.900 -0.075 0.000 0.982 37 G CA -0.030 45.038 45.100 -0.054 0.000 0.641 37 G HN 0.884 nan 8.290 nan 0.000 0.527 38 L N 1.988 123.140 121.223 -0.118 0.000 2.417 38 L HA 0.480 4.831 4.340 0.018 0.000 0.268 38 L C 1.588 178.429 176.870 -0.049 0.000 1.158 38 L CA -0.018 54.700 54.840 -0.203 0.000 0.819 38 L CB 0.882 42.722 42.059 -0.365 0.000 1.112 38 L HN 0.381 nan 8.230 nan 0.000 0.458 39 T N -1.034 113.555 114.554 0.059 0.000 2.918 39 T HA 0.091 4.452 4.350 0.018 0.000 0.302 39 T C 0.036 174.879 174.700 0.239 0.000 1.045 39 T CA -0.795 61.398 62.100 0.155 0.000 1.114 39 T CB 1.010 69.982 68.868 0.173 0.000 0.965 39 T HN 0.641 nan 8.240 nan 0.000 0.540 40 E N 1.071 121.343 120.200 0.121 0.000 2.452 40 E HA 0.409 4.770 4.350 0.018 0.000 0.261 40 E C 0.677 177.329 176.600 0.088 0.000 0.987 40 E CA 0.591 57.047 56.400 0.093 0.000 0.926 40 E CB -0.435 29.292 29.700 0.045 0.000 0.934 40 E HN 1.166 nan 8.360 nan 0.000 0.452 41 G N 2.804 111.648 108.800 0.073 0.000 2.353 41 G HA2 -0.161 3.810 3.960 0.018 0.000 0.615 41 G HA3 -0.161 3.810 3.960 0.018 0.000 0.615 41 G C -1.131 173.769 174.900 0.000 0.000 1.280 41 G CA -0.770 44.331 45.100 0.001 0.000 1.000 41 G HN 0.586 nan 8.290 nan 0.000 0.516 42 Q N 0.116 119.865 119.800 -0.085 0.000 2.293 42 Q HA 0.517 4.868 4.340 0.018 0.000 0.251 42 Q C -0.501 175.376 176.000 -0.205 0.000 0.930 42 Q CA -0.255 55.518 55.803 -0.051 0.000 0.893 42 Q CB 0.894 29.618 28.738 -0.023 0.000 1.215 42 Q HN 0.558 nan 8.270 nan 0.000 0.425 43 H N 0.290 119.375 119.070 0.026 0.000 2.667 43 H HA 0.247 4.814 4.556 0.018 0.000 0.353 43 H C -0.248 175.125 175.328 0.076 0.000 1.072 43 H CA -0.695 55.389 56.048 0.060 0.000 1.214 43 H CB 1.798 31.589 29.762 0.049 0.000 1.600 43 H HN 0.866 nan 8.280 nan 0.000 0.527 44 G N 1.628 110.547 108.800 0.198 0.000 2.380 44 G HA2 0.187 4.158 3.960 0.018 0.000 0.242 44 G HA3 0.187 4.158 3.960 0.018 0.000 0.242 44 G C -0.995 173.897 174.900 -0.013 0.000 1.298 44 G CA 0.094 45.222 45.100 0.048 0.000 0.878 44 G HN 0.369 nan 8.290 nan 0.000 0.542 45 F N 2.725 122.370 119.950 -0.508 0.000 2.577 45 F HA 0.473 5.011 4.527 0.020 0.000 0.344 45 F C -0.362 175.232 175.800 -0.343 0.000 1.145 45 F CA -1.076 56.755 58.000 -0.281 0.000 0.996 45 F CB 1.082 40.028 39.000 -0.091 0.000 1.248 45 F HN 0.600 nan 8.300 nan 0.000 0.447 46 H N 2.841 121.857 119.070 -0.090 0.000 2.821 46 H HA 0.651 5.217 4.556 0.017 0.000 0.373 46 H C -1.054 174.211 175.328 -0.104 0.000 1.165 46 H CA -1.426 54.523 56.048 -0.165 0.000 1.154 46 H CB 2.067 31.590 29.762 -0.399 0.000 1.765 46 H HN 0.206 nan 8.280 nan 0.000 0.549 47 V N 3.012 122.950 119.914 0.040 0.000 2.432 47 V HA 0.088 4.219 4.120 0.018 0.000 0.271 47 V C 0.351 176.520 176.094 0.125 0.000 1.046 47 V CA -0.316 62.027 62.300 0.072 0.000 0.945 47 V CB -0.019 31.837 31.823 0.056 0.000 0.992 47 V HN 0.734 nan 8.190 nan 0.000 0.471 48 H N 2.714 121.808 119.070 0.040 0.000 2.508 48 H HA 0.231 4.798 4.556 0.017 0.000 0.344 48 H C 0.684 175.971 175.328 -0.068 0.000 1.192 48 H CA -0.491 55.593 56.048 0.062 0.000 1.290 48 H CB 2.113 31.929 29.762 0.091 0.000 1.571 48 H HN 0.646 nan 8.280 nan 0.000 0.555 49 Q N 1.008 120.773 119.800 -0.058 0.000 2.084 49 Q HA -0.113 4.238 4.340 0.018 0.000 0.202 49 Q C -0.484 175.256 176.000 -0.433 0.000 0.978 49 Q CA 1.534 57.130 55.803 -0.346 0.000 0.844 49 Q CB 0.306 28.651 28.738 -0.656 0.000 0.898 49 Q HN 0.408 nan 8.270 nan 0.000 0.426 50 Y N -1.557 118.740 120.300 -0.005 0.000 2.409 50 Y HA 0.472 5.032 4.550 0.017 0.000 0.339 50 Y C 0.577 176.448 175.900 -0.047 0.000 1.033 50 Y CA -1.148 56.929 58.100 -0.039 0.000 1.094 50 Y CB 1.705 40.157 38.460 -0.013 0.000 1.210 50 Y HN -0.054 nan 8.280 nan 0.000 0.456 51 G N 1.876 110.735 108.800 0.099 0.000 3.458 51 G HA2 0.123 4.093 3.960 0.018 0.000 0.256 51 G HA3 0.123 4.093 3.960 0.018 0.000 0.256 51 G C -0.789 174.127 174.900 0.027 0.000 0.938 51 G CA -0.149 44.966 45.100 0.025 0.000 1.890 51 G HN 0.495 nan 8.290 nan 0.000 0.639 52 D N 0.532 120.961 120.400 0.050 0.000 2.471 52 D HA 0.146 4.797 4.640 0.018 0.000 0.245 52 D C -0.079 176.224 176.300 0.006 0.000 1.116 52 D CA -0.662 53.346 54.000 0.014 0.000 0.853 52 D CB 1.356 42.153 40.800 -0.004 0.000 1.123 52 D HN 0.121 nan 8.370 nan 0.000 0.540 53 N N 1.814 120.508 118.700 -0.010 0.000 2.275 53 N HA -0.016 4.735 4.740 0.018 0.000 0.236 53 N C 1.315 176.815 175.510 -0.017 0.000 1.154 53 N CA 0.223 53.264 53.050 -0.014 0.000 0.866 53 N CB 0.434 38.910 38.487 -0.018 0.000 1.093 53 N HN 0.373 nan 8.380 nan 0.000 0.515 54 T N -2.734 111.809 114.554 -0.019 0.000 2.915 54 T HA -0.065 4.296 4.350 0.018 0.000 0.269 54 T C 0.940 175.630 174.700 -0.017 0.000 1.071 54 T CA 1.096 63.183 62.100 -0.021 0.000 1.132 54 T CB -0.061 68.790 68.868 -0.028 0.000 0.878 54 T HN 0.047 nan 8.240 nan 0.000 0.479 55 Q N 0.893 120.684 119.800 -0.014 0.000 2.324 55 Q HA 0.543 4.894 4.340 0.018 0.000 0.373 55 Q C 0.909 176.903 176.000 -0.010 0.000 0.909 55 Q CA 0.272 56.069 55.803 -0.010 0.000 1.135 55 Q CB 0.614 29.349 28.738 -0.006 0.000 1.313 55 Q HN 0.670 nan 8.270 nan 0.000 0.417 56 G N -0.214 108.578 108.800 -0.015 0.000 2.566 56 G HA2 -0.377 3.594 3.960 0.018 0.000 0.280 56 G HA3 -0.377 3.594 3.960 0.018 0.000 0.280 56 G C 0.914 175.797 174.900 -0.028 0.000 1.225 56 G CA 0.041 45.129 45.100 -0.021 0.000 0.966 56 G HN 0.479 nan 8.290 nan 0.000 0.560 57 C N 0.584 119.858 119.300 -0.043 0.000 2.539 57 C HA 0.223 4.694 4.460 0.018 0.000 0.268 57 C C 3.063 178.021 174.990 -0.054 0.000 1.395 57 C CA 1.540 60.513 59.018 -0.075 0.000 1.757 57 C CB -1.444 26.224 27.740 -0.120 0.000 1.851 57 C HN 0.816 nan 8.230 nan 0.000 0.545 58 T N 1.915 116.459 114.554 -0.015 0.000 2.746 58 T HA -0.147 4.214 4.350 0.018 0.000 0.267 58 T C 1.901 176.629 174.700 0.045 0.000 1.039 58 T CA 2.082 64.193 62.100 0.018 0.000 1.142 58 T CB -0.361 68.518 68.868 0.020 0.000 0.866 58 T HN 0.740 nan 8.240 nan 0.000 0.444 59 S N 1.736 117.456 115.700 0.034 0.000 2.547 59 S HA 0.196 4.676 4.470 0.018 0.000 0.235 59 S C 2.211 176.889 174.600 0.129 0.000 0.980 59 S CA 0.488 58.721 58.200 0.054 0.000 0.941 59 S CB -0.419 62.787 63.200 0.011 0.000 0.763 59 S HN 0.527 nan 8.310 nan 0.000 0.532 60 A N 1.591 124.477 122.820 0.110 0.000 2.121 60 A HA 0.458 4.788 4.320 0.018 0.000 0.218 60 A C 1.635 179.380 177.584 0.268 0.000 1.154 60 A CA 0.776 52.908 52.037 0.159 0.000 0.679 60 A CB -1.289 17.720 19.000 0.015 0.000 0.795 60 A HN 1.250 nan 8.150 nan 0.000 0.458 61 G N -1.136 107.827 108.800 0.271 0.000 2.598 61 G HA2 -0.159 3.812 3.960 0.018 0.000 0.244 61 G HA3 -0.159 3.812 3.960 0.018 0.000 0.244 61 G C -2.713 172.342 174.900 0.258 0.000 1.302 61 G CA -0.191 45.061 45.100 0.253 0.000 0.903 61 G HN 0.456 nan 8.290 nan 0.000 0.575 62 P HA 0.355 nan 4.420 nan 0.000 0.279 62 P C -0.003 177.162 177.300 -0.225 0.000 1.282 62 P CA -0.500 62.539 63.100 -0.101 0.000 0.788 62 P CB 0.140 31.718 31.700 -0.204 0.000 1.139 63 H N -1.064 117.686 119.070 -0.533 0.000 2.897 63 H HA 0.007 4.574 4.556 0.018 0.000 0.347 63 H C 0.030 175.167 175.328 -0.318 0.000 1.068 63 H CA -0.634 55.089 56.048 -0.543 0.000 1.426 63 H CB -0.075 29.439 29.762 -0.413 0.000 1.410 63 H HN 0.299 nan 8.280 nan 0.000 0.597 64 F N 3.444 123.273 119.950 -0.202 0.000 2.571 64 F HA -0.037 4.496 4.527 0.009 0.000 0.390 64 F C 0.220 175.889 175.800 -0.218 0.000 1.043 64 F CA -0.384 57.483 58.000 -0.222 0.000 1.164 64 F CB -0.179 38.714 39.000 -0.178 0.000 1.049 64 F HN 0.493 nan 8.300 nan 0.000 0.552 65 N N 8.047 126.422 118.700 -0.540 0.000 2.711 65 N HA 0.305 5.056 4.740 0.018 0.000 0.263 65 N C -2.146 173.047 175.510 -0.529 0.000 1.667 65 N CA -1.527 51.218 53.050 -0.510 0.000 0.785 65 N CB 0.572 38.814 38.487 -0.408 0.000 1.231 65 N HN 0.246 nan 8.380 nan 0.000 0.503 66 P HA -0.071 nan 4.420 nan 0.000 0.225 66 P C 0.026 177.035 177.300 -0.486 0.000 1.148 66 P CA 1.105 63.806 63.100 -0.666 0.000 0.779 66 P CB 0.204 31.360 31.700 -0.906 0.000 0.780 67 H N -0.998 117.959 119.070 -0.188 0.000 2.505 67 H HA 0.253 4.818 4.556 0.014 0.000 0.286 67 H C 0.320 175.616 175.328 -0.055 0.000 1.072 67 H CA -0.508 55.487 56.048 -0.088 0.000 1.141 67 H CB -0.137 29.586 29.762 -0.065 0.000 1.550 67 H HN -0.029 nan 8.280 nan 0.000 0.547 68 S N 1.401 117.105 115.700 0.007 0.000 3.405 68 S HA -0.196 4.285 4.470 0.018 0.000 0.373 68 S C 0.516 175.152 174.600 0.060 0.000 0.939 68 S CA 0.750 58.961 58.200 0.018 0.000 1.295 68 S CB -0.911 62.296 63.200 0.011 0.000 0.919 68 S HN 0.510 nan 8.310 nan 0.000 0.535 69 K N 0.404 120.869 120.400 0.108 0.000 2.354 69 K HA 0.528 4.859 4.320 0.018 0.000 0.238 69 K C 0.144 176.807 176.600 0.105 0.000 1.068 69 K CA -1.053 55.283 56.287 0.083 0.000 0.925 69 K CB 0.998 33.525 32.500 0.046 0.000 1.286 69 K HN 0.077 nan 8.250 nan 0.000 0.500 70 K N 0.776 121.146 120.400 -0.049 0.000 2.095 70 K HA 0.166 4.497 4.320 0.018 0.000 0.252 70 K C -0.505 175.788 176.600 -0.511 0.000 0.977 70 K CA -0.673 55.540 56.287 -0.123 0.000 0.900 70 K CB 1.025 33.489 32.500 -0.059 0.000 1.060 70 K HN 0.492 nan 8.250 nan 0.000 0.449 71 H N -0.302 118.367 119.070 -0.669 0.000 2.972 71 H HA 0.220 4.786 4.556 0.018 0.000 0.343 71 H C 0.032 175.185 175.328 -0.293 0.000 1.054 71 H CA 1.354 57.023 56.048 -0.632 0.000 1.412 71 H CB 0.514 30.148 29.762 -0.214 0.000 1.385 71 H HN 0.709 nan 8.280 nan 0.000 0.600 72 G N 1.835 110.151 108.800 -0.808 0.000 2.682 72 G HA2 0.477 4.448 3.960 0.018 0.000 0.303 72 G HA3 0.477 4.448 3.960 0.018 0.000 0.303 72 G C -0.355 174.255 174.900 -0.483 0.000 1.341 72 G CA -0.514 44.302 45.100 -0.473 0.000 0.784 72 G HN 0.897 nan 8.290 nan 0.000 0.497 73 G N -0.898 107.771 108.800 -0.217 0.000 2.580 73 G HA2 0.507 4.478 3.960 0.018 0.000 0.278 73 G HA3 0.507 4.478 3.960 0.018 0.000 0.278 73 G C -1.304 173.544 174.900 -0.085 0.000 1.212 73 G CA -0.845 44.186 45.100 -0.116 0.000 0.939 73 G HN 0.323 nan 8.290 nan 0.000 0.513 74 P HA -0.050 nan 4.420 nan 0.000 0.219 74 P C 1.649 178.947 177.300 -0.002 0.000 1.146 74 P CA 1.769 64.870 63.100 0.002 0.000 0.808 74 P CB 0.265 31.987 31.700 0.036 0.000 0.779 75 A N -1.412 121.402 122.820 -0.009 0.000 2.178 75 A HA 0.014 4.345 4.320 0.018 0.000 0.211 75 A C 0.796 178.369 177.584 -0.018 0.000 1.157 75 A CA 0.425 52.459 52.037 -0.006 0.000 0.780 75 A CB -0.624 18.375 19.000 -0.002 0.000 0.828 75 A HN 0.080 nan 8.150 nan 0.000 0.476 76 D N 0.031 120.409 120.400 -0.036 0.000 2.344 76 D HA 0.147 4.798 4.640 0.018 0.000 0.244 76 D C 0.810 177.085 176.300 -0.042 0.000 1.134 76 D CA -0.255 53.717 54.000 -0.045 0.000 0.930 76 D CB 0.627 41.383 40.800 -0.073 0.000 1.175 76 D HN 0.158 nan 8.370 nan 0.000 0.437 77 E N 0.387 120.564 120.200 -0.039 0.000 2.028 77 E HA -0.090 4.271 4.350 0.018 0.000 0.190 77 E C 0.060 176.632 176.600 -0.047 0.000 0.984 77 E CA 0.766 57.145 56.400 -0.035 0.000 0.800 77 E CB 0.186 29.867 29.700 -0.031 0.000 0.758 77 E HN 0.377 nan 8.360 nan 0.000 0.448 78 E N 1.963 122.127 120.200 -0.060 0.000 2.029 78 E HA 0.056 4.417 4.350 0.018 0.000 0.276 78 E C -0.034 176.486 176.600 -0.134 0.000 1.163 78 E CA 0.217 56.569 56.400 -0.080 0.000 0.909 78 E CB 0.023 29.678 29.700 -0.075 0.000 1.046 78 E HN 0.213 nan 8.360 nan 0.000 0.406 79 R N 1.278 121.696 120.500 -0.136 0.000 2.680 79 R HA 0.413 4.764 4.340 0.018 0.000 0.269 79 R C -0.673 175.542 176.300 -0.142 0.000 1.026 79 R CA -0.852 55.120 56.100 -0.213 0.000 0.889 79 R CB 0.866 31.076 30.300 -0.149 0.000 1.241 79 R HN 0.296 nan 8.270 nan 0.000 0.463 80 H N 0.277 119.301 119.070 -0.076 0.000 2.707 80 H HA 0.049 4.615 4.556 0.017 0.000 0.359 80 H C 1.169 176.424 175.328 -0.122 0.000 1.113 80 H CA -0.502 55.487 56.048 -0.099 0.000 1.422 80 H CB 1.383 31.119 29.762 -0.044 0.000 1.443 80 H HN 0.300 nan 8.280 nan 0.000 0.591 81 V N 2.509 122.356 119.914 -0.110 0.000 2.380 81 V HA -0.227 3.904 4.120 0.018 0.000 0.251 81 V C 2.195 178.283 176.094 -0.010 0.000 1.063 81 V CA 2.334 64.530 62.300 -0.173 0.000 1.055 81 V CB -0.644 30.816 31.823 -0.606 0.000 0.657 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.938 107.885 108.800 0.039 0.000 3.181 82 G HA2 -0.014 3.957 3.960 0.018 0.000 0.219 82 G HA3 -0.014 3.957 3.960 0.018 0.000 0.219 82 G C 0.018 174.956 174.900 0.062 0.000 1.182 82 G CA -0.195 44.965 45.100 0.100 0.000 0.791 82 G HN 0.421 nan 8.290 nan 0.000 0.537 83 D N 0.966 121.400 120.400 0.057 0.000 2.416 83 D HA 0.180 4.831 4.640 0.018 0.000 0.240 83 D C 1.189 177.548 176.300 0.098 0.000 1.250 83 D CA 0.036 54.071 54.000 0.058 0.000 0.967 83 D CB 1.083 41.827 40.800 -0.093 0.000 1.059 83 D HN 0.132 nan 8.370 nan 0.000 0.512 84 L N 1.251 122.575 121.223 0.169 0.000 2.667 84 L HA 0.235 4.586 4.340 0.018 0.000 0.232 84 L C 1.600 178.573 176.870 0.171 0.000 1.138 84 L CA -0.184 54.749 54.840 0.154 0.000 0.921 84 L CB -0.255 41.900 42.059 0.160 0.000 1.180 84 L HN 0.544 nan 8.230 nan 0.000 0.487 85 G N 1.095 110.005 108.800 0.184 0.000 2.523 85 G HA2 -0.260 3.710 3.960 0.018 0.000 0.271 85 G HA3 -0.260 3.710 3.960 0.018 0.000 0.271 85 G C -0.145 174.844 174.900 0.147 0.000 1.146 85 G CA -0.296 44.899 45.100 0.158 0.000 0.961 85 G HN 0.310 nan 8.290 nan 0.000 0.549 86 N N 0.178 118.946 118.700 0.114 0.000 2.292 86 N HA 0.626 5.377 4.740 0.018 0.000 0.303 86 N C 0.039 175.574 175.510 0.042 0.000 1.140 86 N CA 0.234 53.337 53.050 0.089 0.000 0.788 86 N CB 2.433 40.959 38.487 0.065 0.000 1.361 86 N HN 1.214 nan 8.380 nan 0.000 0.489 87 V N -1.589 118.322 119.914 -0.004 0.000 2.994 87 V HA 0.752 4.883 4.120 0.018 0.000 0.318 87 V C -0.041 176.046 176.094 -0.013 0.000 1.085 87 V CA -0.460 61.778 62.300 -0.103 0.000 0.998 87 V CB 1.697 33.309 31.823 -0.352 0.000 1.063 87 V HN 0.574 nan 8.190 nan 0.000 0.447 88 T N 2.278 116.815 114.554 -0.029 0.000 2.840 88 T HA 0.775 5.136 4.350 0.018 0.000 0.287 88 T C -0.153 174.555 174.700 0.012 0.000 0.991 88 T CA 0.070 62.180 62.100 0.017 0.000 0.964 88 T CB 1.195 70.063 68.868 -0.001 0.000 0.954 88 T HN 1.319 nan 8.240 nan 0.000 0.438 89 A N 2.744 125.603 122.820 0.066 0.000 2.305 89 A HA 0.842 5.173 4.320 0.018 0.000 0.322 89 A C 0.821 178.424 177.584 0.032 0.000 1.187 89 A CA -0.569 51.487 52.037 0.033 0.000 0.825 89 A CB 0.573 19.596 19.000 0.039 0.000 1.164 89 A HN 0.918 nan 8.150 nan 0.000 0.498 90 G N 0.429 109.234 108.800 0.009 0.000 2.553 90 G HA2 0.312 4.283 3.960 0.018 0.000 0.278 90 G HA3 0.312 4.283 3.960 0.018 0.000 0.278 90 G C 0.739 175.647 174.900 0.013 0.000 1.349 90 G CA -0.334 44.772 45.100 0.009 0.000 1.037 90 G HN 0.790 nan 8.290 nan 0.000 0.508 91 K N -1.017 119.389 120.400 0.010 0.000 2.103 91 K HA -0.141 4.190 4.320 0.018 0.000 0.207 91 K C 2.050 178.654 176.600 0.006 0.000 1.048 91 K CA 1.423 57.716 56.287 0.010 0.000 0.930 91 K CB -0.139 32.364 32.500 0.006 0.000 0.716 91 K HN 0.447 nan 8.250 nan 0.000 0.444 92 D N -0.440 119.961 120.400 0.001 0.000 2.242 92 D HA -0.214 4.437 4.640 0.018 0.000 0.190 92 D C 1.235 177.531 176.300 -0.007 0.000 1.012 92 D CA 2.031 56.029 54.000 -0.005 0.000 0.875 92 D CB -0.275 40.520 40.800 -0.009 0.000 0.922 92 D HN 0.502 nan 8.370 nan 0.000 0.448 93 G N -1.766 107.031 108.800 -0.005 0.000 2.157 93 G HA2 -0.257 3.714 3.960 0.018 0.000 0.248 93 G HA3 -0.257 3.714 3.960 0.018 0.000 0.248 93 G C 0.225 175.103 174.900 -0.036 0.000 0.979 93 G CA 0.472 45.564 45.100 -0.014 0.000 0.650 93 G HN 0.424 nan 8.290 nan 0.000 0.529 94 V N 0.592 120.488 119.914 -0.031 0.000 2.472 94 V HA 0.812 4.943 4.120 0.018 0.000 0.290 94 V C 0.499 176.563 176.094 -0.049 0.000 1.037 94 V CA -0.081 62.193 62.300 -0.043 0.000 0.908 94 V CB 1.749 33.553 31.823 -0.033 0.000 0.985 94 V HN 1.250 nan 8.190 nan 0.000 0.454 95 A N 4.223 126.999 122.820 -0.074 0.000 2.310 95 A HA 0.634 4.965 4.320 0.018 0.000 0.304 95 A C -0.335 177.188 177.584 -0.102 0.000 1.231 95 A CA -0.763 51.221 52.037 -0.089 0.000 0.799 95 A CB 0.389 19.313 19.000 -0.127 0.000 1.162 95 A HN 0.748 nan 8.150 nan 0.000 0.486 96 N N 1.387 120.038 118.700 -0.081 0.000 2.488 96 N HA 0.345 5.096 4.740 0.018 0.000 0.274 96 N C -0.556 174.887 175.510 -0.111 0.000 1.111 96 N CA -0.013 52.989 53.050 -0.080 0.000 0.974 96 N CB 1.735 40.191 38.487 -0.053 0.000 1.089 96 N HN 0.304 nan 8.380 nan 0.000 0.465 97 V N 1.077 120.911 119.914 -0.134 0.000 2.398 97 V HA 0.445 4.576 4.120 0.018 0.000 0.286 97 V C 0.188 176.217 176.094 -0.108 0.000 1.026 97 V CA -0.517 61.678 62.300 -0.175 0.000 0.868 97 V CB 1.403 33.053 31.823 -0.289 0.000 0.982 97 V HN 0.697 nan 8.190 nan 0.000 0.443 98 S N 5.974 121.624 115.700 -0.083 0.000 2.750 98 S HA 0.727 5.208 4.470 0.018 0.000 0.276 98 S C -1.194 173.391 174.600 -0.025 0.000 1.165 98 S CA -0.377 57.794 58.200 -0.048 0.000 1.047 98 S CB 0.452 63.632 63.200 -0.034 0.000 1.056 98 S HN 0.568 nan 8.310 nan 0.000 0.481 99 I N 3.301 123.867 120.570 -0.007 0.000 2.619 99 I HA 0.472 4.653 4.170 0.018 0.000 0.292 99 I C -0.520 175.619 176.117 0.035 0.000 1.100 99 I CA -0.551 60.767 61.300 0.029 0.000 1.043 99 I CB 2.286 40.332 38.000 0.077 0.000 1.239 99 I HN 0.603 nan 8.210 nan 0.000 0.420 100 E N 4.724 124.950 120.200 0.043 0.000 2.165 100 E HA 0.428 4.789 4.350 0.018 0.000 0.266 100 E C -1.780 174.859 176.600 0.064 0.000 0.889 100 E CA -0.518 55.912 56.400 0.050 0.000 0.756 100 E CB 1.876 31.598 29.700 0.037 0.000 1.131 100 E HN 0.567 nan 8.360 nan 0.000 0.411 101 D N 2.453 122.902 120.400 0.082 0.000 2.780 101 D HA 0.297 4.947 4.640 0.018 0.000 0.242 101 D C 0.235 176.590 176.300 0.091 0.000 1.135 101 D CA -0.504 53.550 54.000 0.090 0.000 0.859 101 D CB 1.190 42.057 40.800 0.112 0.000 1.530 101 D HN 0.410 nan 8.370 nan 0.000 0.493 102 R N 2.050 122.597 120.500 0.080 0.000 2.308 102 R HA 0.147 4.498 4.340 0.018 0.000 0.202 102 R C 1.107 177.465 176.300 0.096 0.000 0.898 102 R CA 0.122 56.266 56.100 0.073 0.000 1.046 102 R CB 0.487 30.817 30.300 0.049 0.000 1.026 102 R HN 0.265 nan 8.270 nan 0.000 0.512 103 V N 2.195 122.185 119.914 0.127 0.000 2.685 103 V HA 0.040 4.171 4.120 0.018 0.000 0.244 103 V C 1.356 177.638 176.094 0.314 0.000 1.054 103 V CA 0.590 63.009 62.300 0.198 0.000 1.076 103 V CB -0.120 31.799 31.823 0.161 0.000 0.725 103 V HN 0.228 nan 8.190 nan 0.000 0.467 104 I N -1.432 119.274 120.570 0.227 0.000 2.720 104 I HA 0.576 4.757 4.170 0.018 0.000 0.287 104 I C 0.021 176.269 176.117 0.217 0.000 1.090 104 I CA 0.412 61.854 61.300 0.238 0.000 1.384 104 I CB 1.232 39.349 38.000 0.195 0.000 1.420 104 I HN 0.060 nan 8.210 nan 0.000 0.575 105 S N 3.365 119.189 115.700 0.207 0.000 2.618 105 S HA 0.580 5.061 4.470 0.018 0.000 0.277 105 S C 0.019 174.673 174.600 0.090 0.000 1.138 105 S CA -0.885 57.404 58.200 0.149 0.000 0.844 105 S CB 1.752 65.046 63.200 0.156 0.000 1.127 105 S HN 0.730 nan 8.310 nan 0.000 0.474 106 L N 2.229 123.489 121.223 0.061 0.000 2.667 106 L HA 0.357 4.707 4.340 0.018 0.000 0.232 106 L C 0.190 177.068 176.870 0.012 0.000 1.138 106 L CA -0.049 54.797 54.840 0.011 0.000 0.921 106 L CB 0.154 42.224 42.059 0.018 0.000 1.180 106 L HN 0.677 nan 8.230 nan 0.000 0.487 107 S N -1.742 113.981 115.700 0.039 0.000 2.596 107 S HA 0.809 5.290 4.470 0.018 0.000 0.270 107 S C -0.115 174.520 174.600 0.059 0.000 1.155 107 S CA -0.198 58.023 58.200 0.036 0.000 0.827 107 S CB 2.183 65.400 63.200 0.029 0.000 1.130 107 S HN 0.303 nan 8.310 nan 0.000 0.467 108 G N 1.291 110.122 108.800 0.052 0.000 2.741 108 G HA2 -0.178 3.793 3.960 0.018 0.000 0.222 108 G HA3 -0.178 3.793 3.960 0.018 0.000 0.222 108 G C 0.431 175.395 174.900 0.106 0.000 1.364 108 G CA 0.347 45.487 45.100 0.067 0.000 0.866 108 G HN 1.064 nan 8.290 nan 0.000 0.555 109 E N -0.501 119.779 120.200 0.132 0.000 2.204 109 E HA -0.142 4.219 4.350 0.018 0.000 0.195 109 E C 1.692 178.466 176.600 0.290 0.000 0.990 109 E CA 1.575 58.082 56.400 0.178 0.000 0.821 109 E CB -0.250 29.552 29.700 0.171 0.000 0.750 109 E HN 0.717 nan 8.360 nan 0.000 0.477 110 H N 0.101 119.255 119.070 0.141 0.000 2.553 110 H HA 0.072 4.637 4.556 0.016 0.000 0.269 110 H C 0.271 175.744 175.328 0.240 0.000 1.011 110 H CA -0.183 55.994 56.048 0.214 0.000 1.150 110 H CB 0.330 30.181 29.762 0.149 0.000 1.339 110 H HN -0.050 nan 8.280 nan 0.000 0.604 111 S N 1.363 117.181 115.700 0.197 0.000 2.498 111 S HA 0.030 4.511 4.470 0.018 0.000 0.281 111 S C 1.478 176.006 174.600 -0.119 0.000 1.265 111 S CA -0.593 57.634 58.200 0.044 0.000 1.071 111 S CB -0.002 63.201 63.200 0.004 0.000 0.894 111 S HN 0.490 nan 8.310 nan 0.000 0.491 112 I N 3.616 124.105 120.570 -0.135 0.000 3.793 112 I HA 0.338 4.519 4.170 0.018 0.000 0.315 112 I C -0.066 175.878 176.117 -0.287 0.000 1.275 112 I CA -0.402 60.736 61.300 -0.269 0.000 1.214 112 I CB -0.017 37.874 38.000 -0.182 0.000 1.018 112 I HN 0.390 nan 8.210 nan 0.000 0.439 113 I N 3.873 124.309 120.570 -0.222 0.000 2.662 113 I HA 0.114 4.295 4.170 0.018 0.000 0.285 113 I C 1.477 177.488 176.117 -0.176 0.000 1.161 113 I CA 1.255 62.437 61.300 -0.197 0.000 1.415 113 I CB -0.260 37.663 38.000 -0.130 0.000 1.385 113 I HN 0.620 nan 8.210 nan 0.000 0.552 114 G N 6.222 114.925 108.800 -0.161 0.000 2.175 114 G HA2 -0.227 3.744 3.960 0.018 0.000 0.244 114 G HA3 -0.227 3.744 3.960 0.018 0.000 0.244 114 G C 0.578 175.398 174.900 -0.133 0.000 0.982 114 G CA -0.274 44.753 45.100 -0.121 0.000 0.641 114 G HN 0.575 nan 8.290 nan 0.000 0.527 115 R N -0.560 119.826 120.500 -0.190 0.000 2.730 115 R HA 0.742 5.093 4.340 0.018 0.000 0.228 115 R C -0.508 175.721 176.300 -0.119 0.000 1.312 115 R CA -0.271 55.716 56.100 -0.187 0.000 1.093 115 R CB 0.564 30.660 30.300 -0.340 0.000 1.583 115 R HN 0.121 nan 8.270 nan 0.000 0.535 116 T N 1.483 115.995 114.554 -0.069 0.000 2.841 116 T HA 0.385 4.746 4.350 0.018 0.000 0.283 116 T C -0.427 174.266 174.700 -0.012 0.000 1.000 116 T CA -0.678 61.403 62.100 -0.033 0.000 0.977 116 T CB 1.290 70.152 68.868 -0.010 0.000 0.979 116 T HN 0.157 nan 8.240 nan 0.000 0.446 117 M N 3.427 123.007 119.600 -0.033 0.000 2.264 117 M HA 0.528 5.019 4.480 0.018 0.000 0.352 117 M C -0.208 176.045 176.300 -0.078 0.000 1.173 117 M CA -0.866 54.387 55.300 -0.079 0.000 1.075 117 M CB 1.182 33.741 32.600 -0.067 0.000 1.621 117 M HN 0.502 nan 8.290 nan 0.000 0.457 118 V N 4.255 124.115 119.914 -0.090 0.000 2.709 118 V HA 0.731 4.862 4.120 0.018 0.000 0.308 118 V C -1.546 174.534 176.094 -0.023 0.000 1.062 118 V CA -0.789 61.431 62.300 -0.134 0.000 0.901 118 V CB 2.256 33.844 31.823 -0.392 0.000 1.003 118 V HN 0.664 nan 8.190 nan 0.000 0.425 119 V N 6.658 126.598 119.914 0.042 0.000 2.472 119 V HA 0.635 4.766 4.120 0.018 0.000 0.290 119 V C -0.262 175.824 176.094 -0.014 0.000 1.037 119 V CA -0.127 62.273 62.300 0.166 0.000 0.908 119 V CB 1.205 33.130 31.823 0.170 0.000 0.985 119 V HN 1.068 nan 8.190 nan 0.000 0.454 120 H N 3.603 122.773 119.070 0.168 0.000 2.595 120 H HA 0.304 4.871 4.556 0.017 0.000 0.346 120 H C 0.633 176.107 175.328 0.245 0.000 1.181 120 H CA 0.022 56.181 56.048 0.186 0.000 1.242 120 H CB 2.028 31.922 29.762 0.221 0.000 1.652 120 H HN 0.855 nan 8.280 nan 0.000 0.548 121 E N 1.173 121.569 120.200 0.326 0.000 2.058 121 E HA -0.141 4.220 4.350 0.018 0.000 0.194 121 E C -0.319 176.428 176.600 0.245 0.000 0.997 121 E CA 1.341 57.901 56.400 0.266 0.000 0.801 121 E CB 0.369 30.174 29.700 0.174 0.000 0.746 121 E HN 0.364 nan 8.360 nan 0.000 0.450 122 K N -0.125 120.375 120.400 0.165 0.000 2.313 122 K HA 0.207 4.538 4.320 0.018 0.000 0.235 122 K C -0.732 175.861 176.600 -0.010 0.000 1.035 122 K CA -0.684 55.612 56.287 0.015 0.000 0.868 122 K CB 1.265 33.783 32.500 0.030 0.000 1.232 122 K HN -0.053 nan 8.250 nan 0.000 0.459 123 Q N 1.135 120.891 119.800 -0.073 0.000 2.395 123 Q HA -0.042 4.309 4.340 0.018 0.000 0.271 123 Q C -0.781 175.251 176.000 0.053 0.000 1.026 123 Q CA 0.081 55.869 55.803 -0.024 0.000 0.900 123 Q CB 0.688 29.402 28.738 -0.039 0.000 1.266 123 Q HN 0.420 nan 8.270 nan 0.000 0.430 124 D N 2.323 122.787 120.400 0.107 0.000 2.295 124 D HA -0.006 4.645 4.640 0.018 0.000 0.248 124 D C -0.061 176.333 176.300 0.158 0.000 1.154 124 D CA -0.442 53.668 54.000 0.184 0.000 0.857 124 D CB 1.005 42.004 40.800 0.332 0.000 1.117 124 D HN 0.660 nan 8.370 nan 0.000 0.468 125 D N 4.058 124.538 120.400 0.133 0.000 2.363 125 D HA -0.094 4.557 4.640 0.018 0.000 0.226 125 D C 1.218 177.594 176.300 0.126 0.000 1.020 125 D CA -0.015 54.046 54.000 0.101 0.000 0.892 125 D CB -0.495 40.342 40.800 0.061 0.000 0.900 125 D HN 0.584 nan 8.370 nan 0.000 0.531 126 L N -1.440 119.915 121.223 0.220 0.000 4.040 126 L HA -0.218 4.133 4.340 0.018 0.000 0.410 126 L C 1.272 178.188 176.870 0.076 0.000 1.187 126 L CA 0.196 55.103 54.840 0.112 0.000 0.956 126 L CB -2.155 39.927 42.059 0.038 0.000 2.022 126 L HN 0.430 nan 8.230 nan 0.000 0.897 127 G N -0.373 108.554 108.800 0.210 0.000 2.157 127 G HA2 -0.293 3.678 3.960 0.018 0.000 0.248 127 G HA3 -0.293 3.678 3.960 0.018 0.000 0.248 127 G C 0.421 175.355 174.900 0.056 0.000 0.979 127 G CA 0.506 45.685 45.100 0.132 0.000 0.650 127 G HN 0.516 nan 8.290 nan 0.000 0.529 128 K N 0.293 120.723 120.400 0.050 0.000 2.832 128 K HA 0.459 4.790 4.320 0.018 0.000 0.211 128 K C 1.612 178.226 176.600 0.024 0.000 1.112 128 K CA 0.160 56.463 56.287 0.027 0.000 1.108 128 K CB 0.977 33.488 32.500 0.019 0.000 0.899 128 K HN 0.249 nan 8.250 nan 0.000 0.464 129 G N 0.241 109.056 108.800 0.025 0.000 2.986 129 G HA2 0.152 4.123 3.960 0.018 0.000 0.213 129 G HA3 0.152 4.123 3.960 0.018 0.000 0.213 129 G C 0.948 175.854 174.900 0.009 0.000 1.156 129 G CA 0.198 45.308 45.100 0.016 0.000 0.763 129 G HN 0.433 nan 8.290 nan 0.000 0.547 130 G N 0.340 109.145 108.800 0.009 0.000 2.160 130 G HA2 -0.259 3.712 3.960 0.018 0.000 0.251 130 G HA3 -0.259 3.712 3.960 0.018 0.000 0.251 130 G C 0.148 175.049 174.900 0.002 0.000 1.008 130 G CA 0.582 45.685 45.100 0.005 0.000 0.724 130 G HN 1.038 nan 8.290 nan 0.000 0.514 131 N N -1.638 117.063 118.700 0.001 0.000 3.102 131 N HA 0.467 5.218 4.740 0.018 0.000 0.299 131 N C 0.634 176.141 175.510 -0.005 0.000 1.482 131 N CA -0.411 52.638 53.050 -0.003 0.000 0.785 131 N CB 0.423 38.907 38.487 -0.004 0.000 1.680 131 N HN 0.010 nan 8.380 nan 0.000 0.594 132 E N -0.690 119.505 120.200 -0.009 0.000 2.112 132 E HA -0.106 4.254 4.350 0.018 0.000 0.190 132 E C 0.589 177.175 176.600 -0.023 0.000 0.979 132 E CA 0.647 57.040 56.400 -0.012 0.000 0.814 132 E CB 0.126 29.820 29.700 -0.011 0.000 0.762 132 E HN 0.478 nan 8.360 nan 0.000 0.460 133 E N 0.553 120.735 120.200 -0.029 0.000 2.114 133 E HA -0.201 4.160 4.350 0.018 0.000 0.199 133 E C 2.012 178.569 176.600 -0.072 0.000 1.008 133 E CA 0.946 57.315 56.400 -0.052 0.000 0.810 133 E CB -0.501 29.174 29.700 -0.040 0.000 0.739 133 E HN 0.098 nan 8.360 nan 0.000 0.456 134 S N -0.073 115.604 115.700 -0.039 0.000 2.359 134 S HA -0.154 4.327 4.470 0.018 0.000 0.224 134 S C 2.002 176.604 174.600 0.003 0.000 1.035 134 S CA 2.246 60.433 58.200 -0.022 0.000 1.018 134 S CB -0.364 62.843 63.200 0.012 0.000 0.876 134 S HN 0.506 nan 8.310 nan 0.000 0.448 135 T N -2.095 112.465 114.554 0.010 0.000 3.163 135 T HA 0.202 4.563 4.350 0.018 0.000 0.260 135 T C 1.399 176.128 174.700 0.049 0.000 1.156 135 T CA 0.877 62.997 62.100 0.034 0.000 1.072 135 T CB 0.019 68.895 68.868 0.013 0.000 0.937 135 T HN 0.307 nan 8.240 nan 0.000 0.528 136 K N 0.913 121.300 120.400 -0.022 0.000 2.312 136 K HA 0.172 4.503 4.320 0.018 0.000 0.206 136 K C 2.122 178.564 176.600 -0.263 0.000 1.121 136 K CA 0.995 57.248 56.287 -0.057 0.000 0.923 136 K CB 0.527 32.969 32.500 -0.097 0.000 1.162 136 K HN 0.372 nan 8.250 nan 0.000 0.478 137 T N -4.199 110.111 114.554 -0.407 0.000 3.016 137 T HA 0.253 4.614 4.350 0.018 0.000 0.271 137 T C 1.126 175.421 174.700 -0.675 0.000 0.968 137 T CA 0.401 62.158 62.100 -0.570 0.000 0.891 137 T CB 0.971 69.649 68.868 -0.317 0.000 1.149 137 T HN 0.286 nan 8.240 nan 0.000 0.524 138 G N 2.629 111.026 108.800 -0.671 0.000 2.153 138 G HA2 -0.336 3.635 3.960 0.018 0.000 0.252 138 G HA3 -0.336 3.635 3.960 0.018 0.000 0.252 138 G C 0.453 175.295 174.900 -0.097 0.000 0.994 138 G CA 0.187 45.087 45.100 -0.332 0.000 0.698 138 G HN 0.661 nan 8.290 nan 0.000 0.521 139 N N -2.230 116.405 118.700 -0.108 0.000 2.741 139 N HA -0.275 4.476 4.740 0.018 0.000 0.250 139 N C 1.458 176.967 175.510 -0.002 0.000 1.115 139 N CA 1.532 54.559 53.050 -0.038 0.000 0.724 139 N CB -1.340 37.140 38.487 -0.012 0.000 1.090 139 N HN 1.558 nan 8.380 nan 0.000 0.558 140 A N -0.058 122.757 122.820 -0.009 0.000 2.206 140 A HA 0.422 4.753 4.320 0.018 0.000 0.211 140 A C 1.599 179.262 177.584 0.130 0.000 1.158 140 A CA 1.810 53.882 52.037 0.057 0.000 0.761 140 A CB -0.192 18.837 19.000 0.050 0.000 0.801 140 A HN 1.139 nan 8.150 nan 0.000 0.473 141 G N -0.352 108.512 108.800 0.107 0.000 2.525 141 G HA2 -0.144 3.827 3.960 0.018 0.000 0.248 141 G HA3 -0.144 3.827 3.960 0.018 0.000 0.248 141 G C 0.446 175.511 174.900 0.275 0.000 1.238 141 G CA 0.486 45.677 45.100 0.152 0.000 0.926 141 G HN 1.767 nan 8.290 nan 0.000 0.574 142 S N -0.038 115.786 115.700 0.207 0.000 2.600 142 S HA 0.576 5.057 4.470 0.018 0.000 0.265 142 S C 0.424 175.115 174.600 0.152 0.000 1.325 142 S CA 0.339 58.641 58.200 0.169 0.000 1.002 142 S CB 0.983 64.239 63.200 0.094 0.000 0.921 142 S HN 0.822 nan 8.310 nan 0.000 0.554 143 R N 1.544 122.056 120.500 0.019 0.000 2.198 143 R HA 0.363 4.714 4.340 0.018 0.000 0.339 143 R C 0.464 176.702 176.300 -0.104 0.000 1.020 143 R CA -0.349 55.646 56.100 -0.174 0.000 0.864 143 R CB 0.486 30.659 30.300 -0.212 0.000 1.105 143 R HN 0.642 nan 8.270 nan 0.000 0.463 144 L N 1.339 122.504 121.223 -0.098 0.000 2.127 144 L HA 0.212 4.563 4.340 0.018 0.000 0.203 144 L C 0.851 177.684 176.870 -0.061 0.000 1.080 144 L CA 0.626 55.434 54.840 -0.052 0.000 0.768 144 L CB 0.017 42.053 42.059 -0.038 0.000 0.924 144 L HN 0.612 nan 8.230 nan 0.000 0.444 145 A N -0.923 121.849 122.820 -0.079 0.000 2.604 145 A HA 0.613 4.944 4.320 0.018 0.000 0.295 145 A C -1.244 176.300 177.584 -0.068 0.000 1.067 145 A CA -0.564 51.438 52.037 -0.059 0.000 0.683 145 A CB 1.348 20.326 19.000 -0.037 0.000 1.281 145 A HN 0.262 nan 8.150 nan 0.000 0.407 146 C N -0.541 118.727 119.300 -0.054 0.000 3.307 146 C HA 1.028 5.498 4.460 0.018 0.000 0.333 146 C C 0.039 175.011 174.990 -0.030 0.000 1.291 146 C CA 0.103 59.088 59.018 -0.055 0.000 1.273 146 C CB 1.213 28.889 27.740 -0.107 0.000 1.580 146 C HN 2.379 nan 8.230 nan 0.000 0.481 147 G N 0.364 109.152 108.800 -0.019 0.000 2.692 147 G HA2 0.664 4.635 3.960 0.018 0.000 0.291 147 G HA3 0.664 4.635 3.960 0.018 0.000 0.291 147 G C -1.486 173.401 174.900 -0.022 0.000 1.423 147 G CA -0.594 44.498 45.100 -0.013 0.000 0.843 147 G HN 1.307 nan 8.290 nan 0.000 0.486 148 V N 1.231 121.129 119.914 -0.028 0.000 2.530 148 V HA 0.250 4.381 4.120 0.018 0.000 0.282 148 V C 0.525 176.582 176.094 -0.062 0.000 1.048 148 V CA -0.285 61.988 62.300 -0.045 0.000 0.997 148 V CB 1.151 32.950 31.823 -0.040 0.000 0.987 148 V HN 0.519 nan 8.190 nan 0.000 0.477 149 I N 4.527 125.028 120.570 -0.114 0.000 2.436 149 I HA 0.421 4.602 4.170 0.018 0.000 0.289 149 I C 0.978 177.000 176.117 -0.158 0.000 1.083 149 I CA 0.658 61.845 61.300 -0.188 0.000 1.372 149 I CB 0.520 38.299 38.000 -0.368 0.000 1.408 149 I HN 0.748 nan 8.210 nan 0.000 0.516 150 G N 6.401 115.135 108.800 -0.111 0.000 2.473 150 G HA2 0.671 4.641 3.960 0.018 0.000 0.321 150 G HA3 0.671 4.641 3.960 0.018 0.000 0.321 150 G C -0.529 174.339 174.900 -0.053 0.000 1.200 150 G CA -0.843 44.214 45.100 -0.070 0.000 0.963 150 G HN 0.468 nan 8.290 nan 0.000 0.483 151 I N 1.368 121.917 120.570 -0.035 0.000 2.598 151 I HA 0.312 4.493 4.170 0.018 0.000 0.284 151 I C 0.956 177.084 176.117 0.019 0.000 1.140 151 I CA 0.221 61.514 61.300 -0.012 0.000 1.420 151 I CB 0.942 38.936 38.000 -0.011 0.000 1.387 151 I HN 0.497 nan 8.210 nan 0.000 0.553 152 A N 6.158 129.006 122.820 0.046 0.000 2.322 152 A HA 0.488 4.819 4.320 0.018 0.000 0.327 152 A C -0.215 177.406 177.584 0.061 0.000 1.134 152 A CA -0.581 51.500 52.037 0.073 0.000 0.831 152 A CB 1.158 20.237 19.000 0.133 0.000 1.288 152 A HN 0.712 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.835 119.800 0.059 0.000 2.315 153 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481