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 2jho_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.048 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.848 31.823 0.042 0.000 1.184 2 L N 3.943 125.091 121.223 -0.125 0.000 2.439 2 L HA 0.664 4.997 4.340 -0.011 0.000 0.269 2 L C 1.201 177.980 176.870 -0.151 0.000 1.179 2 L CA 1.313 55.939 54.840 -0.357 0.000 0.828 2 L CB 1.334 42.706 42.059 -1.145 0.000 1.106 2 L HN 1.107 nan 8.230 nan 0.000 0.467 3 S N 0.843 116.454 115.700 -0.147 0.000 2.614 3 S HA 0.184 4.647 4.470 -0.011 0.000 0.265 3 S C 0.874 175.521 174.600 0.078 0.000 1.303 3 S CA -0.637 57.556 58.200 -0.012 0.000 1.000 3 S CB 0.828 64.013 63.200 -0.025 0.000 0.935 3 S HN 0.596 nan 8.310 nan 0.000 0.551 4 E N 1.697 121.986 120.200 0.149 0.000 2.160 4 E HA -0.092 4.251 4.350 -0.011 0.000 0.195 4 E C 2.100 178.783 176.600 0.138 0.000 0.991 4 E CA 1.403 57.926 56.400 0.205 0.000 0.810 4 E CB -0.989 28.789 29.700 0.130 0.000 0.742 4 E HN 0.913 nan 8.360 nan 0.000 0.466 5 G N 1.106 109.942 108.800 0.060 0.000 2.422 5 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.218 5 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.218 5 G C 1.471 176.378 174.900 0.011 0.000 1.146 5 G CA 0.610 45.727 45.100 0.029 0.000 0.769 5 G HN 0.282 nan 8.290 nan 0.000 0.547 6 E N -0.474 119.698 120.200 -0.047 0.000 2.107 6 E HA -0.077 4.266 4.350 -0.011 0.000 0.191 6 E C 2.180 178.706 176.600 -0.124 0.000 0.982 6 E CA 0.502 56.821 56.400 -0.135 0.000 0.809 6 E CB -0.163 29.378 29.700 -0.266 0.000 0.756 6 E HN 0.696 nan 8.360 nan 0.000 0.459 7 W N 1.782 123.083 121.300 0.002 0.000 2.338 7 W HA -0.196 4.455 4.660 -0.015 0.000 0.304 7 W C 2.437 178.970 176.519 0.023 0.000 1.212 7 W CA 0.800 58.147 57.345 0.003 0.000 1.264 7 W CB -0.169 29.284 29.460 -0.013 0.000 1.142 7 W HN 0.101 nan 8.180 nan 0.000 0.512 8 Q N 0.251 120.195 119.800 0.240 0.000 2.112 8 Q HA -0.252 4.082 4.340 -0.011 0.000 0.206 8 Q C 2.161 178.254 176.000 0.155 0.000 0.987 8 Q CA 1.888 57.788 55.803 0.161 0.000 0.858 8 Q CB -0.820 27.974 28.738 0.093 0.000 0.905 8 Q HN 0.429 nan 8.270 nan 0.000 0.420 9 L N -0.180 121.110 121.223 0.112 0.000 2.046 9 L HA -0.195 4.138 4.340 -0.011 0.000 0.208 9 L C 2.423 179.400 176.870 0.179 0.000 1.077 9 L CA 0.794 55.704 54.840 0.117 0.000 0.747 9 L CB -0.545 41.544 42.059 0.049 0.000 0.896 9 L HN 0.094 nan 8.230 nan 0.000 0.432 10 V N 0.194 120.205 119.914 0.161 0.000 2.255 10 V HA -0.313 3.801 4.120 -0.011 0.000 0.247 10 V C 2.313 178.558 176.094 0.251 0.000 1.051 10 V CA 1.875 64.292 62.300 0.195 0.000 1.018 10 V CB -0.406 31.529 31.823 0.187 0.000 0.641 10 V HN 0.365 nan 8.190 nan 0.000 0.445 11 L N -1.089 120.289 121.223 0.258 0.000 2.240 11 L HA -0.088 4.245 4.340 -0.011 0.000 0.211 11 L C 2.521 179.517 176.870 0.211 0.000 1.106 11 L CA 1.254 56.239 54.840 0.242 0.000 0.793 11 L CB -0.761 41.412 42.059 0.189 0.000 0.927 11 L HN 0.435 nan 8.230 nan 0.000 0.446 12 H N 0.145 119.278 119.070 0.105 0.000 2.319 12 H HA -0.170 4.383 4.556 -0.004 0.000 0.299 12 H C 2.125 177.462 175.328 0.014 0.000 1.092 12 H CA 2.094 58.174 56.048 0.054 0.000 1.302 12 H CB -0.061 29.730 29.762 0.050 0.000 1.373 12 H HN -0.031 nan 8.280 nan 0.000 0.497 13 V N -0.002 119.944 119.914 0.054 0.000 2.295 13 V HA -0.255 3.858 4.120 -0.011 0.000 0.246 13 V C 2.380 178.360 176.094 -0.189 0.000 1.049 13 V CA 1.836 64.083 62.300 -0.089 0.000 1.024 13 V CB -0.731 31.150 31.823 0.098 0.000 0.648 13 V HN 0.641 nan 8.190 nan 0.000 0.447 14 W N 0.617 121.812 121.300 -0.176 0.000 2.342 14 W HA -0.261 4.412 4.660 0.022 0.000 0.297 14 W C 2.462 178.842 176.519 -0.232 0.000 1.213 14 W CA 1.936 59.166 57.345 -0.191 0.000 1.251 14 W CB -0.177 29.224 29.460 -0.098 0.000 1.136 14 W HN 0.333 nan 8.180 nan 0.000 0.526 15 A N 0.704 123.432 122.820 -0.152 0.000 1.940 15 A HA -0.247 4.066 4.320 -0.011 0.000 0.219 15 A C 1.947 179.311 177.584 -0.366 0.000 1.176 15 A CA 2.016 53.921 52.037 -0.220 0.000 0.631 15 A CB -0.733 18.181 19.000 -0.144 0.000 0.814 15 A HN 0.340 nan 8.150 nan 0.000 0.446 16 K N -0.429 119.679 120.400 -0.487 0.000 2.020 16 K HA -0.145 4.169 4.320 -0.011 0.000 0.212 16 K C 1.842 178.063 176.600 -0.632 0.000 1.050 16 K CA 1.671 57.605 56.287 -0.588 0.000 0.929 16 K CB -0.592 31.294 32.500 -1.024 0.000 0.714 16 K HN 0.310 nan 8.250 nan 0.000 0.443 17 V N 2.097 121.421 119.914 -0.983 0.000 2.332 17 V HA -0.245 3.869 4.120 -0.011 0.000 0.248 17 V C 1.873 177.429 176.094 -0.897 0.000 1.055 17 V CA 1.855 63.293 62.300 -1.437 0.000 1.038 17 V CB -0.542 30.214 31.823 -1.778 0.000 0.651 17 V HN 0.357 nan 8.190 nan 0.000 0.450 18 E N 0.261 120.045 120.200 -0.695 0.000 2.401 18 E HA -0.113 4.231 4.350 -0.011 0.000 0.199 18 E C 2.177 178.645 176.600 -0.220 0.000 1.023 18 E CA 0.900 57.069 56.400 -0.384 0.000 0.859 18 E CB -0.258 29.283 29.700 -0.266 0.000 0.780 18 E HN 0.642 nan 8.360 nan 0.000 0.523 19 A N 1.291 123.991 122.820 -0.199 0.000 2.067 19 A HA -0.124 4.189 4.320 -0.011 0.000 0.219 19 A C 1.019 178.582 177.584 -0.035 0.000 1.158 19 A CA 1.040 53.027 52.037 -0.084 0.000 0.661 19 A CB 0.329 19.305 19.000 -0.040 0.000 0.801 19 A HN 0.102 nan 8.150 nan 0.000 0.452 20 D N -1.481 118.910 120.400 -0.014 0.000 2.752 20 D HA 0.262 4.895 4.640 -0.011 0.000 0.242 20 D C 0.589 176.942 176.300 0.089 0.000 1.295 20 D CA -0.222 53.809 54.000 0.051 0.000 0.846 20 D CB 0.344 41.197 40.800 0.088 0.000 1.454 20 D HN -0.118 nan 8.370 nan 0.000 0.535 21 V N 1.510 121.400 119.914 -0.040 0.000 2.307 21 V HA -0.126 3.987 4.120 -0.011 0.000 0.245 21 V C 2.594 178.681 176.094 -0.012 0.000 1.045 21 V CA 2.169 64.417 62.300 -0.085 0.000 1.024 21 V CB -0.565 31.205 31.823 -0.087 0.000 0.651 21 V HN 0.546 nan 8.190 nan 0.000 0.449 22 A N 0.548 123.363 122.820 -0.008 0.000 1.933 22 A HA -0.071 4.242 4.320 -0.011 0.000 0.218 22 A C 2.405 179.976 177.584 -0.023 0.000 1.175 22 A CA 1.893 53.923 52.037 -0.013 0.000 0.628 22 A CB -1.174 17.820 19.000 -0.010 0.000 0.814 22 A HN 0.524 nan 8.150 nan 0.000 0.444 23 G N -1.281 107.506 108.800 -0.021 0.000 2.418 23 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.217 23 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.217 23 G C 1.401 176.231 174.900 -0.116 0.000 1.158 23 G CA 1.300 46.354 45.100 -0.077 0.000 0.771 23 G HN 0.674 nan 8.290 nan 0.000 0.545 24 H N 0.124 119.122 119.070 -0.120 0.000 2.357 24 H HA 0.047 4.570 4.556 -0.056 0.000 0.301 24 H C 2.838 178.093 175.328 -0.121 0.000 1.082 24 H CA 1.431 57.399 56.048 -0.134 0.000 1.342 24 H CB -0.350 29.301 29.762 -0.186 0.000 1.389 24 H HN 0.343 nan 8.280 nan 0.000 0.511 25 G N -0.068 108.739 108.800 0.012 0.000 2.421 25 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.216 25 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.216 25 G C 1.584 176.421 174.900 -0.104 0.000 1.171 25 G CA 0.833 45.907 45.100 -0.044 0.000 0.775 25 G HN 0.397 nan 8.290 nan 0.000 0.543 26 Q N -0.080 119.658 119.800 -0.103 0.000 2.045 26 Q HA -0.187 4.147 4.340 -0.011 0.000 0.206 26 Q C 2.173 178.080 176.000 -0.156 0.000 0.991 26 Q CA 2.009 57.731 55.803 -0.135 0.000 0.851 26 Q CB -0.111 28.565 28.738 -0.104 0.000 0.911 26 Q HN 0.359 nan 8.270 nan 0.000 0.418 27 D N -0.174 120.146 120.400 -0.133 0.000 2.144 27 D HA -0.121 4.512 4.640 -0.011 0.000 0.199 27 D C 1.830 178.060 176.300 -0.117 0.000 0.984 27 D CA 0.943 54.869 54.000 -0.123 0.000 0.834 27 D CB -0.123 40.597 40.800 -0.135 0.000 0.955 27 D HN 0.330 nan 8.370 nan 0.000 0.465 28 I N 0.365 120.871 120.570 -0.107 0.000 2.163 28 I HA -0.226 3.937 4.170 -0.011 0.000 0.240 28 I C 2.383 178.373 176.117 -0.212 0.000 1.081 28 I CA 0.687 61.932 61.300 -0.092 0.000 1.353 28 I CB -0.144 37.836 38.000 -0.033 0.000 1.054 28 I HN -0.035 nan 8.210 nan 0.000 0.407 29 L N 0.325 121.350 121.223 -0.329 0.000 2.012 29 L HA -0.251 4.082 4.340 -0.011 0.000 0.210 29 L C 2.530 178.862 176.870 -0.896 0.000 1.073 29 L CA 1.613 56.019 54.840 -0.723 0.000 0.748 29 L CB -0.552 41.059 42.059 -0.746 0.000 0.891 29 L HN 0.232 nan 8.230 nan 0.000 0.431 30 I N -0.452 119.837 120.570 -0.467 0.000 2.226 30 I HA -0.291 3.872 4.170 -0.011 0.000 0.245 30 I C 2.806 178.819 176.117 -0.173 0.000 1.100 30 I CA 1.097 62.246 61.300 -0.252 0.000 1.374 30 I CB -0.249 37.670 38.000 -0.135 0.000 1.057 30 I HN 0.219 nan 8.210 nan 0.000 0.413 31 R N 1.303 121.704 120.500 -0.166 0.000 2.081 31 R HA -0.183 4.150 4.340 -0.011 0.000 0.235 31 R C 2.154 178.394 176.300 -0.100 0.000 1.131 31 R CA 1.470 57.499 56.100 -0.118 0.000 0.960 31 R CB -0.689 29.565 30.300 -0.076 0.000 0.856 31 R HN 0.236 nan 8.270 nan 0.000 0.436 32 L N -0.264 120.885 121.223 -0.124 0.000 1.989 32 L HA -0.089 4.245 4.340 -0.011 0.000 0.211 32 L C 1.802 178.736 176.870 0.107 0.000 1.071 32 L CA 1.844 56.681 54.840 -0.005 0.000 0.749 32 L CB -0.694 41.312 42.059 -0.089 0.000 0.890 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 F N -0.011 119.922 119.950 -0.028 0.000 2.186 33 F HA -0.095 4.429 4.527 -0.005 0.000 0.299 33 F C 2.392 178.146 175.800 -0.077 0.000 1.090 33 F CA 0.898 58.871 58.000 -0.044 0.000 1.307 33 F CB -0.971 37.976 39.000 -0.088 0.000 1.019 33 F HN 0.117 nan 8.300 nan 0.000 0.489 34 K N -0.467 119.985 120.400 0.088 0.000 2.076 34 K HA 0.030 4.343 4.320 -0.011 0.000 0.204 34 K C 2.240 178.759 176.600 -0.135 0.000 1.051 34 K CA 0.866 57.137 56.287 -0.026 0.000 0.949 34 K CB -0.673 31.796 32.500 -0.052 0.000 0.726 34 K HN 0.092 nan 8.250 nan 0.000 0.443 35 S N 0.081 115.653 115.700 -0.213 0.000 2.406 35 S HA -0.054 4.410 4.470 -0.011 0.000 0.228 35 S C 0.418 174.522 174.600 -0.826 0.000 1.020 35 S CA 0.723 58.630 58.200 -0.490 0.000 0.965 35 S CB -0.013 62.895 63.200 -0.487 0.000 0.798 35 S HN 0.309 nan 8.310 nan 0.000 0.488 36 H N -0.434 118.513 119.070 -0.205 0.000 2.488 36 H HA 0.240 4.788 4.556 -0.013 0.000 0.237 36 H C -2.455 172.802 175.328 -0.120 0.000 1.395 36 H CA -1.547 54.330 56.048 -0.286 0.000 1.491 36 H CB 1.036 30.455 29.762 -0.571 0.000 1.567 36 H HN 0.159 nan 8.280 nan 0.000 0.508 37 P HA -0.174 nan 4.420 nan 0.000 0.222 37 P C 1.756 179.069 177.300 0.021 0.000 1.147 37 P CA 0.935 64.039 63.100 0.008 0.000 0.790 37 P CB 0.407 32.097 31.700 -0.018 0.000 0.780 38 E N 0.184 120.395 120.200 0.019 0.000 2.209 38 E HA -0.195 4.149 4.350 -0.011 0.000 0.196 38 E C 1.433 178.050 176.600 0.029 0.000 0.993 38 E CA 2.093 58.525 56.400 0.052 0.000 0.819 38 E CB -1.611 28.156 29.700 0.112 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.265 114.264 114.554 -0.042 0.000 2.857 39 T HA -0.113 4.230 4.350 -0.011 0.000 0.266 39 T C 2.034 176.934 174.700 0.332 0.000 1.048 39 T CA 0.980 63.151 62.100 0.118 0.000 1.139 39 T CB -0.458 68.544 68.868 0.224 0.000 0.874 39 T HN 0.135 nan 8.240 nan 0.000 0.455 40 L N 1.878 123.170 121.223 0.115 0.000 2.079 40 L HA 0.017 4.351 4.340 -0.011 0.000 0.210 40 L C 2.518 179.405 176.870 0.029 0.000 1.081 40 L CA 2.110 56.801 54.840 -0.247 0.000 0.752 40 L CB -1.078 40.691 42.059 -0.484 0.000 0.896 40 L HN 0.336 nan 8.230 nan 0.000 0.433 41 E N -0.563 119.677 120.200 0.067 0.000 2.209 41 E HA -0.207 4.136 4.350 -0.011 0.000 0.196 41 E C 1.861 178.528 176.600 0.111 0.000 0.993 41 E CA 0.973 57.422 56.400 0.082 0.000 0.819 41 E CB -0.027 29.723 29.700 0.082 0.000 0.745 41 E HN 0.312 nan 8.360 nan 0.000 0.477 42 K N -0.320 120.173 120.400 0.155 0.000 2.442 42 K HA -0.060 4.253 4.320 -0.011 0.000 0.198 42 K C -0.279 176.246 176.600 -0.124 0.000 1.042 42 K CA 0.423 56.729 56.287 0.031 0.000 0.958 42 K CB -0.052 32.459 32.500 0.019 0.000 0.766 42 K HN 0.153 nan 8.250 nan 0.000 0.474 43 F N 1.541 121.502 119.950 0.017 0.000 2.293 43 F HA 0.126 4.650 4.527 -0.005 0.000 0.370 43 F C 1.004 176.752 175.800 -0.088 0.000 1.090 43 F CA -0.751 57.229 58.000 -0.034 0.000 1.133 43 F CB 1.031 40.083 39.000 0.088 0.000 1.360 43 F HN -0.155 nan 8.300 nan 0.000 0.489 44 D N 1.007 121.425 120.400 0.030 0.000 2.203 44 D HA -0.220 4.414 4.640 -0.011 0.000 0.199 44 D C 2.295 178.567 176.300 -0.048 0.000 0.997 44 D CA 1.261 55.259 54.000 -0.004 0.000 0.863 44 D CB -0.011 40.770 40.800 -0.031 0.000 0.928 44 D HN 0.460 nan 8.370 nan 0.000 0.458 45 R N -0.968 119.422 120.500 -0.183 0.000 2.115 45 R HA -0.073 4.260 4.340 -0.011 0.000 0.230 45 R C 1.004 177.006 176.300 -0.498 0.000 1.111 45 R CA 0.988 56.797 56.100 -0.484 0.000 0.976 45 R CB 0.033 29.799 30.300 -0.890 0.000 0.870 45 R HN 0.140 nan 8.270 nan 0.000 0.445 46 F N -0.195 119.808 119.950 0.088 0.000 2.767 46 F HA 0.199 4.723 4.527 -0.004 0.000 0.323 46 F C 1.407 177.048 175.800 -0.265 0.000 1.091 46 F CA -0.271 57.657 58.000 -0.121 0.000 1.192 46 F CB 0.264 39.079 39.000 -0.308 0.000 1.056 46 F HN -0.052 nan 8.300 nan 0.000 0.571 47 K N 0.990 121.419 120.400 0.048 0.000 2.442 47 K HA -0.168 4.146 4.320 -0.011 0.000 0.198 47 K C 1.552 178.134 176.600 -0.030 0.000 1.042 47 K CA 1.671 57.942 56.287 -0.027 0.000 0.958 47 K CB -0.832 31.681 32.500 0.021 0.000 0.766 47 K HN 0.420 nan 8.250 nan 0.000 0.474 48 H N 0.951 120.022 119.070 0.003 0.000 2.524 48 H HA 0.074 4.623 4.556 -0.012 0.000 0.282 48 H C 0.370 175.703 175.328 0.007 0.000 1.016 48 H CA 0.028 56.079 56.048 0.005 0.000 1.270 48 H CB -0.525 29.244 29.762 0.012 0.000 1.394 48 H HN 0.133 nan 8.280 nan 0.000 0.568 49 L N 2.138 123.040 121.223 -0.534 0.000 2.360 49 L HA 0.083 4.416 4.340 -0.011 0.000 0.276 49 L C 0.836 177.611 176.870 -0.160 0.000 1.121 49 L CA -0.179 54.449 54.840 -0.353 0.000 0.845 49 L CB 0.878 42.724 42.059 -0.355 0.000 1.143 49 L HN 0.034 nan 8.230 nan 0.000 0.452 50 K N 0.955 121.307 120.400 -0.080 0.000 2.380 50 K HA 0.195 4.508 4.320 -0.011 0.000 0.198 50 K C 0.463 177.042 176.600 -0.035 0.000 1.070 50 K CA 0.253 56.512 56.287 -0.046 0.000 1.040 50 K CB 0.874 33.363 32.500 -0.018 0.000 0.903 50 K HN 0.742 nan 8.250 nan 0.000 0.549 51 T N -2.938 111.597 114.554 -0.033 0.000 2.883 51 T HA 0.288 4.631 4.350 -0.011 0.000 0.296 51 T C 0.851 175.538 174.700 -0.022 0.000 1.117 51 T CA -0.771 61.316 62.100 -0.023 0.000 1.006 51 T CB 2.598 71.457 68.868 -0.015 0.000 1.191 51 T HN 0.001 nan 8.240 nan 0.000 0.508 52 E N 0.459 120.648 120.200 -0.019 0.000 2.150 52 E HA -0.076 4.268 4.350 -0.011 0.000 0.193 52 E C 2.184 178.771 176.600 -0.021 0.000 0.985 52 E CA 1.209 57.598 56.400 -0.019 0.000 0.814 52 E CB -0.450 29.235 29.700 -0.024 0.000 0.752 52 E HN 0.757 nan 8.360 nan 0.000 0.466 53 A N 1.133 123.942 122.820 -0.018 0.000 1.902 53 A HA -0.240 4.073 4.320 -0.011 0.000 0.217 53 A C 1.915 179.493 177.584 -0.010 0.000 1.181 53 A CA 1.730 53.759 52.037 -0.014 0.000 0.623 53 A CB -0.494 18.500 19.000 -0.010 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 E N -0.648 119.547 120.200 -0.008 0.000 2.077 54 E HA -0.177 4.166 4.350 -0.011 0.000 0.193 54 E C 2.119 178.713 176.600 -0.011 0.000 0.989 54 E CA 1.500 57.900 56.400 -0.001 0.000 0.800 54 E CB -0.282 29.415 29.700 -0.004 0.000 0.746 54 E HN 0.676 nan 8.360 nan 0.000 0.452 55 M N 0.486 120.070 119.600 -0.027 0.000 2.086 55 M HA -0.192 4.281 4.480 -0.011 0.000 0.261 55 M C 2.234 178.509 176.300 -0.040 0.000 1.067 55 M CA 1.523 56.801 55.300 -0.036 0.000 1.116 55 M CB -0.192 32.401 32.600 -0.012 0.000 1.348 55 M HN -0.106 nan 8.290 nan 0.000 0.407 56 K N 0.264 120.643 120.400 -0.035 0.000 2.147 56 K HA -0.049 4.264 4.320 -0.011 0.000 0.205 56 K C 1.840 178.427 176.600 -0.022 0.000 1.049 56 K CA 1.284 57.548 56.287 -0.038 0.000 0.936 56 K CB -0.140 32.339 32.500 -0.036 0.000 0.722 56 K HN 0.315 nan 8.250 nan 0.000 0.446 57 A N 0.366 123.182 122.820 -0.006 0.000 2.167 57 A HA 0.003 4.317 4.320 -0.011 0.000 0.214 57 A C 0.955 178.556 177.584 0.029 0.000 1.151 57 A CA 0.257 52.301 52.037 0.010 0.000 0.735 57 A CB 0.005 19.015 19.000 0.018 0.000 0.802 57 A HN 0.161 nan 8.150 nan 0.000 0.467 58 S N 0.351 116.069 115.700 0.031 0.000 2.455 58 S HA 0.162 4.626 4.470 -0.011 0.000 0.278 58 S C 0.876 175.514 174.600 0.064 0.000 1.216 58 S CA -0.473 57.771 58.200 0.072 0.000 1.055 58 S CB 0.283 63.539 63.200 0.094 0.000 0.939 58 S HN 0.415 nan 8.310 nan 0.000 0.494 59 E N 3.671 123.920 120.200 0.082 0.000 2.152 59 E HA -0.113 4.230 4.350 -0.011 0.000 0.192 59 E C 1.186 177.853 176.600 0.113 0.000 0.983 59 E CA 0.962 57.406 56.400 0.074 0.000 0.818 59 E CB -0.128 29.610 29.700 0.064 0.000 0.758 59 E HN 0.844 nan 8.360 nan 0.000 0.467 60 D N 0.370 120.875 120.400 0.175 0.000 2.144 60 D HA -0.131 4.502 4.640 -0.011 0.000 0.200 60 D C 1.941 178.446 176.300 0.341 0.000 0.978 60 D CA 0.328 54.488 54.000 0.266 0.000 0.833 60 D CB 0.031 41.021 40.800 0.317 0.000 0.961 60 D HN 0.032 nan 8.370 nan 0.000 0.470 61 L N 0.949 122.291 121.223 0.199 0.000 2.046 61 L HA -0.076 4.257 4.340 -0.011 0.000 0.208 61 L C 2.103 178.941 176.870 -0.053 0.000 1.077 61 L CA 1.809 56.537 54.840 -0.186 0.000 0.747 61 L CB -0.665 41.151 42.059 -0.405 0.000 0.896 61 L HN -0.064 nan 8.230 nan 0.000 0.432 62 K N -0.386 120.011 120.400 -0.005 0.000 2.057 62 K HA -0.265 4.048 4.320 -0.011 0.000 0.207 62 K C 2.326 178.954 176.600 0.046 0.000 1.049 62 K CA 1.775 58.061 56.287 -0.002 0.000 0.931 62 K CB -0.189 32.310 32.500 -0.001 0.000 0.714 62 K HN 0.304 nan 8.250 nan 0.000 0.440 63 K N -0.321 120.140 120.400 0.102 0.000 2.063 63 K HA -0.267 4.046 4.320 -0.011 0.000 0.208 63 K C 2.179 178.879 176.600 0.167 0.000 1.048 63 K CA 2.055 58.417 56.287 0.126 0.000 0.928 63 K CB -0.259 32.334 32.500 0.154 0.000 0.713 63 K HN 0.302 nan 8.250 nan 0.000 0.442 64 H N -0.503 118.661 119.070 0.156 0.000 2.389 64 H HA 0.023 4.574 4.556 -0.009 0.000 0.299 64 H C 1.818 177.215 175.328 0.116 0.000 1.081 64 H CA 1.961 58.131 56.048 0.203 0.000 1.345 64 H CB -0.478 29.522 29.762 0.397 0.000 1.393 64 H HN 0.358 nan 8.280 nan 0.000 0.520 65 G N -0.139 108.641 108.800 -0.033 0.000 2.442 65 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.219 65 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.219 65 G C 1.780 176.635 174.900 -0.075 0.000 1.141 65 G CA 1.151 46.192 45.100 -0.099 0.000 0.763 65 G HN 0.390 nan 8.290 nan 0.000 0.554 66 V N 0.729 120.624 119.914 -0.032 0.000 2.427 66 V HA -0.146 3.968 4.120 -0.011 0.000 0.248 66 V C 3.112 179.200 176.094 -0.011 0.000 1.051 66 V CA 2.220 64.515 62.300 -0.010 0.000 1.048 66 V CB -0.718 31.113 31.823 0.013 0.000 0.666 66 V HN 0.372 nan 8.190 nan 0.000 0.456 67 T N 0.132 114.665 114.554 -0.036 0.000 2.746 67 T HA -0.161 4.182 4.350 -0.011 0.000 0.267 67 T C 1.947 176.623 174.700 -0.040 0.000 1.039 67 T CA 1.717 63.806 62.100 -0.018 0.000 1.142 67 T CB -0.176 68.697 68.868 0.008 0.000 0.866 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 V N 1.495 121.323 119.914 -0.144 0.000 2.270 68 V HA -0.086 4.028 4.120 -0.011 0.000 0.245 68 V C 2.474 178.582 176.094 0.023 0.000 1.043 68 V CA 1.510 63.775 62.300 -0.059 0.000 1.014 68 V CB -0.645 31.127 31.823 -0.085 0.000 0.645 68 V HN 0.434 nan 8.190 nan 0.000 0.447 69 L N -0.424 120.830 121.223 0.051 0.000 2.217 69 L HA -0.103 4.230 4.340 -0.011 0.000 0.211 69 L C 2.596 179.593 176.870 0.210 0.000 1.107 69 L CA 1.400 56.352 54.840 0.187 0.000 0.783 69 L CB -0.962 41.189 42.059 0.153 0.000 0.919 69 L HN 0.371 nan 8.230 nan 0.000 0.442 70 T N 0.290 114.910 114.554 0.110 0.000 2.720 70 T HA -0.188 4.155 4.350 -0.011 0.000 0.268 70 T C 2.045 176.784 174.700 0.065 0.000 1.037 70 T CA 1.504 63.663 62.100 0.098 0.000 1.144 70 T CB -0.154 68.751 68.868 0.062 0.000 0.864 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 1.011 123.855 122.820 0.040 0.000 1.898 71 A HA 0.054 4.367 4.320 -0.011 0.000 0.216 71 A C 2.230 179.779 177.584 -0.060 0.000 1.181 71 A CA 1.129 53.173 52.037 0.012 0.000 0.620 71 A CB -0.703 18.320 19.000 0.039 0.000 0.819 71 A HN 0.404 nan 8.150 nan 0.000 0.442 72 L N 0.120 121.283 121.223 -0.100 0.000 2.056 72 L HA 0.060 4.394 4.340 -0.011 0.000 0.207 72 L C 2.357 178.937 176.870 -0.484 0.000 1.078 72 L CA 2.201 56.848 54.840 -0.321 0.000 0.749 72 L CB -1.100 40.745 42.059 -0.357 0.000 0.901 72 L HN 0.286 nan 8.230 nan 0.000 0.433 73 G N -0.751 107.860 108.800 -0.315 0.000 2.446 73 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.217 73 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.217 73 G C 1.607 176.339 174.900 -0.281 0.000 1.168 73 G CA 0.919 45.763 45.100 -0.426 0.000 0.771 73 G HN 0.635 nan 8.290 nan 0.000 0.551 74 A N 0.445 123.195 122.820 -0.118 0.000 1.933 74 A HA 0.066 4.379 4.320 -0.011 0.000 0.218 74 A C 2.411 179.930 177.584 -0.108 0.000 1.175 74 A CA 1.303 53.292 52.037 -0.079 0.000 0.628 74 A CB -0.318 18.667 19.000 -0.024 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.357 120.131 120.570 -0.137 0.000 2.252 75 I HA -0.230 3.933 4.170 -0.011 0.000 0.245 75 I C 2.269 178.316 176.117 -0.116 0.000 1.102 75 I CA 1.009 62.258 61.300 -0.085 0.000 1.385 75 I CB -0.232 37.702 38.000 -0.110 0.000 1.064 75 I HN 0.285 nan 8.210 nan 0.000 0.414 76 L N 0.241 121.305 121.223 -0.264 0.000 2.131 76 L HA -0.208 4.126 4.340 -0.011 0.000 0.210 76 L C 2.219 178.927 176.870 -0.270 0.000 1.092 76 L CA 1.375 56.074 54.840 -0.236 0.000 0.759 76 L CB -0.566 41.238 42.059 -0.424 0.000 0.903 76 L HN 0.169 nan 8.230 nan 0.000 0.435 77 K N -0.294 119.962 120.400 -0.241 0.000 2.486 77 K HA -0.052 4.262 4.320 -0.011 0.000 0.194 77 K C 1.584 178.044 176.600 -0.234 0.000 1.033 77 K CA 0.351 56.521 56.287 -0.195 0.000 1.004 77 K CB 0.212 32.647 32.500 -0.108 0.000 0.798 77 K HN 0.072 nan 8.250 nan 0.000 0.495 78 K N 0.741 120.994 120.400 -0.245 0.000 2.426 78 K HA 0.039 4.353 4.320 -0.011 0.000 0.193 78 K C -0.129 176.198 176.600 -0.455 0.000 1.028 78 K CA 0.274 56.427 56.287 -0.223 0.000 1.047 78 K CB 0.263 32.714 32.500 -0.081 0.000 0.821 78 K HN 0.038 nan 8.250 nan 0.000 0.513 79 K N 0.165 120.037 120.400 -0.881 0.000 3.257 79 K HA -0.252 4.061 4.320 -0.011 0.000 0.270 79 K C 0.647 176.535 176.600 -1.188 0.000 0.984 79 K CA 0.311 55.477 56.287 -1.869 0.000 0.739 79 K CB -1.900 29.707 32.500 -1.488 0.000 1.351 79 K HN 0.500 nan 8.250 nan 0.000 0.463 80 G N -0.476 107.908 108.800 -0.693 0.000 2.241 80 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.244 80 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.244 80 G C -0.067 174.323 174.900 -0.849 0.000 0.998 80 G CA 0.438 45.204 45.100 -0.556 0.000 0.621 80 G HN 0.657 nan 8.290 nan 0.000 0.519 81 H N 1.136 119.963 119.070 -0.404 0.000 2.640 81 H HA 0.430 4.979 4.556 -0.011 0.000 0.220 81 H C 1.218 176.454 175.328 -0.153 0.000 1.852 81 H CA 0.285 56.175 56.048 -0.264 0.000 1.275 81 H CB -0.388 29.267 29.762 -0.179 0.000 1.675 81 H HN 0.765 nan 8.280 nan 0.000 0.523 82 H N -0.909 118.186 119.070 0.042 0.000 2.510 82 H HA 0.195 4.744 4.556 -0.011 0.000 0.266 82 H C 0.858 176.207 175.328 0.035 0.000 1.146 82 H CA -0.237 55.825 56.048 0.024 0.000 0.993 82 H CB 0.619 30.391 29.762 0.016 0.000 1.727 82 H HN 0.330 nan 8.280 nan 0.000 0.590 83 E N 1.950 122.280 120.200 0.217 0.000 2.118 83 E HA -0.117 4.227 4.350 -0.011 0.000 0.195 83 E C 2.103 178.763 176.600 0.101 0.000 0.992 83 E CA 1.326 57.822 56.400 0.160 0.000 0.804 83 E CB 0.141 29.901 29.700 0.100 0.000 0.741 83 E HN 0.680 nan 8.360 nan 0.000 0.458 84 A N 0.561 123.429 122.820 0.081 0.000 1.970 84 A HA -0.119 4.195 4.320 -0.011 0.000 0.216 84 A C 1.935 179.550 177.584 0.051 0.000 1.170 84 A CA 1.204 53.272 52.037 0.053 0.000 0.645 84 A CB -0.169 18.854 19.000 0.038 0.000 0.816 84 A HN 0.085 nan 8.150 nan 0.000 0.447 85 E N 0.026 120.265 120.200 0.065 0.000 2.107 85 E HA 0.017 4.361 4.350 -0.011 0.000 0.191 85 E C 1.861 178.483 176.600 0.037 0.000 0.982 85 E CA 0.613 57.043 56.400 0.051 0.000 0.809 85 E CB -0.213 29.519 29.700 0.053 0.000 0.756 85 E HN 0.556 nan 8.360 nan 0.000 0.459 86 L N 0.526 121.766 121.223 0.028 0.000 2.109 86 L HA -0.099 4.235 4.340 -0.011 0.000 0.207 86 L C 2.373 179.241 176.870 -0.004 0.000 1.086 86 L CA 0.904 55.732 54.840 -0.020 0.000 0.760 86 L CB -0.278 41.734 42.059 -0.079 0.000 0.910 86 L HN 0.120 nan 8.230 nan 0.000 0.437 87 K N 0.596 121.007 120.400 0.018 0.000 2.032 87 K HA -0.218 4.095 4.320 -0.011 0.000 0.218 87 K C -0.540 176.068 176.600 0.013 0.000 1.054 87 K CA 2.316 58.612 56.287 0.016 0.000 0.941 87 K CB -0.867 31.646 32.500 0.021 0.000 0.720 87 K HN 0.206 nan 8.250 nan 0.000 0.449 88 P HA -0.157 nan 4.420 nan 0.000 0.221 88 P C 1.553 178.888 177.300 0.058 0.000 1.150 88 P CA 1.218 64.336 63.100 0.031 0.000 0.800 88 P CB 0.012 31.737 31.700 0.041 0.000 0.787 89 L N -0.481 120.778 121.223 0.061 0.000 2.044 89 L HA -0.090 4.243 4.340 -0.011 0.000 0.205 89 L C 2.692 179.607 176.870 0.075 0.000 1.075 89 L CA 1.671 56.557 54.840 0.077 0.000 0.747 89 L CB -0.968 41.075 42.059 -0.028 0.000 0.903 89 L HN -0.036 nan 8.230 nan 0.000 0.435 90 A N -0.758 122.076 122.820 0.025 0.000 1.930 90 A HA -0.239 4.074 4.320 -0.011 0.000 0.217 90 A C 2.127 179.712 177.584 0.002 0.000 1.175 90 A CA 1.343 53.429 52.037 0.082 0.000 0.627 90 A CB -0.392 18.643 19.000 0.058 0.000 0.815 90 A HN 0.465 nan 8.150 nan 0.000 0.443 91 Q N -0.032 119.743 119.800 -0.042 0.000 2.050 91 Q HA -0.158 4.175 4.340 -0.011 0.000 0.202 91 Q C 2.573 178.457 176.000 -0.193 0.000 0.980 91 Q CA 2.109 57.832 55.803 -0.133 0.000 0.840 91 Q CB -0.251 28.436 28.738 -0.086 0.000 0.898 91 Q HN 0.855 nan 8.270 nan 0.000 0.424 92 S N -0.314 115.327 115.700 -0.098 0.000 2.371 92 S HA -0.168 4.295 4.470 -0.011 0.000 0.224 92 S C 1.596 175.991 174.600 -0.342 0.000 1.029 92 S CA 1.182 59.232 58.200 -0.251 0.000 0.978 92 S CB -0.445 62.664 63.200 -0.151 0.000 0.833 92 S HN 0.394 nan 8.310 nan 0.000 0.466 93 H N 2.129 121.126 119.070 -0.121 0.000 2.387 93 H HA 0.301 4.850 4.556 -0.013 0.000 0.299 93 H C 2.504 177.692 175.328 -0.233 0.000 1.090 93 H CA 1.361 57.416 56.048 0.011 0.000 1.332 93 H CB -0.704 29.184 29.762 0.209 0.000 1.386 93 H HN 0.588 nan 8.280 nan 0.000 0.516 94 A N -0.057 122.442 122.820 -0.535 0.000 1.854 94 A HA -0.151 4.162 4.320 -0.011 0.000 0.214 94 A C 2.445 179.367 177.584 -1.103 0.000 1.192 94 A CA 2.254 53.544 52.037 -1.246 0.000 0.611 94 A CB -0.822 17.133 19.000 -1.741 0.000 0.832 94 A HN 0.572 nan 8.150 nan 0.000 0.442 95 T N -3.492 110.575 114.554 -0.811 0.000 3.040 95 T HA 0.150 4.494 4.350 -0.011 0.000 0.252 95 T C 1.740 176.261 174.700 -0.298 0.000 1.064 95 T CA 1.235 62.997 62.100 -0.563 0.000 1.110 95 T CB 0.103 68.747 68.868 -0.373 0.000 0.921 95 T HN 0.412 nan 8.240 nan 0.000 0.480 96 K N -0.209 119.972 120.400 -0.364 0.000 2.225 96 K HA 0.116 4.429 4.320 -0.011 0.000 0.204 96 K C 2.133 178.568 176.600 -0.276 0.000 1.047 96 K CA 0.271 56.355 56.287 -0.338 0.000 0.970 96 K CB 0.167 32.371 32.500 -0.493 0.000 0.939 96 K HN 0.257 nan 8.250 nan 0.000 0.472 97 H N 1.163 120.104 119.070 -0.215 0.000 2.544 97 H HA 0.190 4.741 4.556 -0.009 0.000 0.269 97 H C -0.223 175.003 175.328 -0.170 0.000 0.970 97 H CA 0.529 56.434 56.048 -0.239 0.000 1.219 97 H CB 0.199 29.721 29.762 -0.401 0.000 1.421 97 H HN 0.142 nan 8.280 nan 0.000 0.555 98 K N 0.811 121.170 120.400 -0.068 0.000 3.653 98 K HA -0.128 4.185 4.320 -0.011 0.000 0.275 98 K C -0.896 175.697 176.600 -0.012 0.000 0.962 98 K CA 0.106 56.369 56.287 -0.041 0.000 0.773 98 K CB -1.151 31.352 32.500 0.006 0.000 1.463 98 K HN 0.128 nan 8.250 nan 0.000 0.450 99 I N 1.333 121.923 120.570 0.033 0.000 2.312 99 I HA 0.237 4.400 4.170 -0.011 0.000 0.290 99 I C -1.832 174.301 176.117 0.027 0.000 1.008 99 I CA -2.898 58.429 61.300 0.046 0.000 1.226 99 I CB 0.499 38.643 38.000 0.240 0.000 1.371 99 I HN -0.014 nan 8.210 nan 0.000 0.468 100 P HA 0.204 nan 4.420 nan 0.000 0.272 100 P C 1.303 178.497 177.300 -0.176 0.000 1.223 100 P CA -0.393 62.584 63.100 -0.204 0.000 0.784 100 P CB 1.110 32.535 31.700 -0.457 0.000 0.923 101 I N 0.959 121.414 120.570 -0.192 0.000 2.423 101 I HA -0.205 3.959 4.170 -0.011 0.000 0.254 101 I C 1.960 177.937 176.117 -0.232 0.000 1.151 101 I CA 1.644 62.758 61.300 -0.310 0.000 1.421 101 I CB -1.063 36.726 38.000 -0.352 0.000 1.079 101 I HN 0.448 nan 8.210 nan 0.000 0.431 102 K N 1.028 121.291 120.400 -0.229 0.000 2.103 102 K HA -0.209 4.105 4.320 -0.011 0.000 0.207 102 K C 2.015 178.298 176.600 -0.528 0.000 1.048 102 K CA 1.626 57.701 56.287 -0.354 0.000 0.930 102 K CB -0.406 31.935 32.500 -0.265 0.000 0.716 102 K HN 0.171 nan 8.250 nan 0.000 0.444 103 Y N 0.442 120.484 120.300 -0.429 0.000 2.352 103 Y HA -0.020 4.523 4.550 -0.011 0.000 0.292 103 Y C 1.853 177.696 175.900 -0.095 0.000 1.136 103 Y CA 0.502 58.455 58.100 -0.246 0.000 1.227 103 Y CB -0.449 38.060 38.460 0.082 0.000 0.991 103 Y HN -0.003 nan 8.280 nan 0.000 0.545 104 L N -0.388 120.868 121.223 0.054 0.000 2.141 104 L HA -0.173 4.161 4.340 -0.011 0.000 0.209 104 L C 2.427 179.328 176.870 0.052 0.000 1.094 104 L CA 1.394 56.283 54.840 0.082 0.000 0.763 104 L CB -0.415 41.623 42.059 -0.034 0.000 0.908 104 L HN 0.202 nan 8.230 nan 0.000 0.437 105 E N 0.424 120.573 120.200 -0.086 0.000 2.051 105 E HA -0.220 4.123 4.350 -0.011 0.000 0.192 105 E C 2.215 178.852 176.600 0.062 0.000 0.991 105 E CA 1.317 57.684 56.400 -0.056 0.000 0.799 105 E CB 0.014 29.618 29.700 -0.160 0.000 0.748 105 E HN 0.300 nan 8.360 nan 0.000 0.449 106 F N 0.991 120.921 119.950 -0.035 0.000 2.126 106 F HA -0.151 4.368 4.527 -0.013 0.000 0.299 106 F C 2.396 178.208 175.800 0.019 0.000 1.096 106 F CA 0.769 58.682 58.000 -0.145 0.000 1.255 106 F CB -0.783 37.951 39.000 -0.444 0.000 0.997 106 F HN 0.124 nan 8.300 nan 0.000 0.479 107 I N -0.920 119.810 120.570 0.267 0.000 2.546 107 I HA -0.241 3.923 4.170 -0.011 0.000 0.255 107 I C 2.186 178.407 176.117 0.174 0.000 1.163 107 I CA 0.842 62.268 61.300 0.210 0.000 1.457 107 I CB -0.198 37.933 38.000 0.218 0.000 1.092 107 I HN 0.001 nan 8.210 nan 0.000 0.434 108 S N 0.708 116.512 115.700 0.175 0.000 2.368 108 S HA -0.158 4.305 4.470 -0.011 0.000 0.225 108 S C 1.781 176.482 174.600 0.167 0.000 1.030 108 S CA 1.137 59.428 58.200 0.152 0.000 0.999 108 S CB -0.221 63.067 63.200 0.147 0.000 0.844 108 S HN 0.480 nan 8.310 nan 0.000 0.459 109 E N 1.528 121.843 120.200 0.192 0.000 2.150 109 E HA -0.015 4.329 4.350 -0.011 0.000 0.193 109 E C 2.312 179.040 176.600 0.212 0.000 0.985 109 E CA 0.972 57.498 56.400 0.210 0.000 0.814 109 E CB -0.416 29.421 29.700 0.228 0.000 0.752 109 E HN 0.504 nan 8.360 nan 0.000 0.466 110 A N 1.273 124.203 122.820 0.184 0.000 1.898 110 A HA -0.123 4.190 4.320 -0.011 0.000 0.216 110 A C 2.319 179.995 177.584 0.153 0.000 1.181 110 A CA 0.913 53.039 52.037 0.149 0.000 0.620 110 A CB -0.612 18.445 19.000 0.095 0.000 0.819 110 A HN 0.147 nan 8.150 nan 0.000 0.442 111 I N -0.117 120.535 120.570 0.137 0.000 2.163 111 I HA -0.299 3.864 4.170 -0.011 0.000 0.243 111 I C 2.280 178.465 176.117 0.114 0.000 1.085 111 I CA 1.552 62.923 61.300 0.119 0.000 1.347 111 I CB -0.389 37.688 38.000 0.128 0.000 1.044 111 I HN 0.307 nan 8.210 nan 0.000 0.408 112 I N -0.098 120.580 120.570 0.179 0.000 2.226 112 I HA -0.344 3.819 4.170 -0.011 0.000 0.245 112 I C 2.658 178.936 176.117 0.268 0.000 1.100 112 I CA 1.700 63.148 61.300 0.247 0.000 1.374 112 I CB -0.642 37.560 38.000 0.337 0.000 1.057 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 H N 0.504 119.685 119.070 0.184 0.000 2.389 113 H HA -0.102 4.446 4.556 -0.014 0.000 0.299 113 H C 2.132 177.523 175.328 0.106 0.000 1.081 113 H CA 1.608 57.763 56.048 0.179 0.000 1.345 113 H CB 0.087 29.915 29.762 0.110 0.000 1.393 113 H HN 0.032 nan 8.280 nan 0.000 0.520 114 V N 0.474 120.459 119.914 0.118 0.000 2.515 114 V HA -0.202 3.911 4.120 -0.011 0.000 0.250 114 V C 2.481 178.514 176.094 -0.103 0.000 1.058 114 V CA 1.523 63.823 62.300 -0.000 0.000 1.064 114 V CB -0.475 31.355 31.823 0.013 0.000 0.675 114 V HN 0.404 nan 8.190 nan 0.000 0.461 115 L N -1.033 120.091 121.223 -0.165 0.000 2.017 115 L HA -0.182 4.151 4.340 -0.011 0.000 0.208 115 L C 2.634 179.322 176.870 -0.302 0.000 1.073 115 L CA 1.558 56.160 54.840 -0.397 0.000 0.745 115 L CB -0.943 40.433 42.059 -1.138 0.000 0.894 115 L HN 0.372 nan 8.230 nan 0.000 0.432 116 H N -0.154 118.889 119.070 -0.045 0.000 2.457 116 H HA -0.122 4.428 4.556 -0.010 0.000 0.297 116 H C 2.508 177.785 175.328 -0.085 0.000 1.092 116 H CA 1.631 57.718 56.048 0.066 0.000 1.309 116 H CB 0.018 29.805 29.762 0.041 0.000 1.382 116 H HN 0.379 nan 8.280 nan 0.000 0.535 117 S N 0.537 116.186 115.700 -0.086 0.000 2.338 117 S HA -0.087 4.376 4.470 -0.011 0.000 0.218 117 S C 2.007 176.485 174.600 -0.204 0.000 1.032 117 S CA 0.910 59.028 58.200 -0.136 0.000 0.999 117 S CB -0.080 63.026 63.200 -0.157 0.000 0.905 117 S HN 0.440 nan 8.310 nan 0.000 0.439 118 R N 0.376 120.682 120.500 -0.323 0.000 2.297 118 R HA 0.165 4.498 4.340 -0.011 0.000 0.197 118 R C 0.064 175.756 176.300 -1.015 0.000 0.943 118 R CA 0.552 56.264 56.100 -0.646 0.000 1.038 118 R CB 0.107 29.946 30.300 -0.769 0.000 0.957 118 R HN 0.480 nan 8.270 nan 0.000 0.484 119 H N -0.384 118.644 119.070 -0.069 0.000 2.901 119 H HA 0.154 4.696 4.556 -0.023 0.000 0.227 119 H C -2.193 173.169 175.328 0.056 0.000 1.390 119 H CA -1.551 54.484 56.048 -0.023 0.000 1.120 119 H CB 1.039 30.761 29.762 -0.066 0.000 2.131 119 H HN 0.048 nan 8.280 nan 0.000 0.549 120 P HA 0.111 nan 4.420 nan 0.000 0.258 120 P C 1.219 178.584 177.300 0.108 0.000 1.403 120 P CA 0.627 63.801 63.100 0.122 0.000 0.826 120 P CB -0.020 31.718 31.700 0.063 0.000 1.414 121 G N -1.621 107.249 108.800 0.116 0.000 2.529 121 G HA2 0.049 4.002 3.960 -0.011 0.000 0.174 121 G HA3 0.049 4.002 3.960 -0.011 0.000 0.174 121 G C 0.029 174.996 174.900 0.112 0.000 1.373 121 G CA 0.071 45.226 45.100 0.091 0.000 0.820 121 G HN 0.251 nan 8.290 nan 0.000 0.962 122 D N -1.616 118.879 120.400 0.159 0.000 2.577 122 D HA 0.528 5.161 4.640 -0.011 0.000 0.248 122 D C -0.044 176.411 176.300 0.258 0.000 1.181 122 D CA -0.809 53.305 54.000 0.190 0.000 1.083 122 D CB 0.639 41.567 40.800 0.214 0.000 1.198 122 D HN -0.034 nan 8.370 nan 0.000 0.626 123 F N 0.123 120.103 119.950 0.050 0.000 2.773 123 F HA -0.065 4.463 4.527 0.001 0.000 0.251 123 F C 0.239 176.029 175.800 -0.017 0.000 1.020 123 F CA 0.617 58.603 58.000 -0.024 0.000 0.924 123 F CB -1.132 37.797 39.000 -0.118 0.000 0.919 123 F HN 0.271 nan 8.300 nan 0.000 0.846 124 G N 1.393 110.162 108.800 -0.052 0.000 2.634 124 G HA2 0.467 4.420 3.960 -0.011 0.000 0.255 124 G HA3 0.467 4.420 3.960 -0.011 0.000 0.255 124 G C 1.009 175.763 174.900 -0.243 0.000 1.205 124 G CA -0.293 44.746 45.100 -0.102 0.000 0.884 124 G HN 1.034 nan 8.290 nan 0.000 0.549 125 A N 0.294 123.026 122.820 -0.147 0.000 1.917 125 A HA -0.165 4.148 4.320 -0.011 0.000 0.219 125 A C 2.078 179.573 177.584 -0.149 0.000 1.182 125 A CA 2.486 54.437 52.037 -0.143 0.000 0.633 125 A CB -0.583 18.374 19.000 -0.072 0.000 0.819 125 A HN 0.721 nan 8.150 nan 0.000 0.448 126 D N 0.361 120.695 120.400 -0.109 0.000 2.117 126 D HA -0.017 4.616 4.640 -0.011 0.000 0.197 126 D C 1.830 178.074 176.300 -0.094 0.000 0.987 126 D CA 1.590 55.540 54.000 -0.083 0.000 0.829 126 D CB -0.890 39.877 40.800 -0.055 0.000 0.961 126 D HN 0.411 nan 8.370 nan 0.000 0.460 127 A N 0.268 123.022 122.820 -0.111 0.000 1.930 127 A HA -0.198 4.116 4.320 -0.011 0.000 0.217 127 A C 2.280 179.789 177.584 -0.125 0.000 1.175 127 A CA 1.654 53.659 52.037 -0.054 0.000 0.627 127 A CB -0.841 18.185 19.000 0.043 0.000 0.815 127 A HN 0.327 nan 8.150 nan 0.000 0.443 128 Q N -0.526 119.003 119.800 -0.451 0.000 2.084 128 Q HA -0.118 4.215 4.340 -0.011 0.000 0.202 128 Q C 2.069 178.003 176.000 -0.110 0.000 0.978 128 Q CA 1.556 57.093 55.803 -0.443 0.000 0.844 128 Q CB -0.501 27.903 28.738 -0.557 0.000 0.898 128 Q HN 0.588 nan 8.270 nan 0.000 0.426 129 G N 0.297 109.030 108.800 -0.111 0.000 2.446 129 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.217 129 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.217 129 G C 1.417 176.279 174.900 -0.063 0.000 1.168 129 G CA 0.975 46.035 45.100 -0.066 0.000 0.771 129 G HN 0.498 nan 8.290 nan 0.000 0.551 130 A N -0.083 122.695 122.820 -0.071 0.000 1.929 130 A HA 0.137 4.451 4.320 -0.011 0.000 0.216 130 A C 2.299 179.828 177.584 -0.091 0.000 1.176 130 A CA 2.049 54.020 52.037 -0.110 0.000 0.628 130 A CB -0.322 18.614 19.000 -0.106 0.000 0.816 130 A HN 0.365 nan 8.150 nan 0.000 0.444 131 M N 0.562 120.173 119.600 0.018 0.000 2.117 131 M HA -0.116 4.357 4.480 -0.011 0.000 0.262 131 M C 1.516 177.844 176.300 0.045 0.000 1.065 131 M CA 1.643 56.987 55.300 0.073 0.000 1.114 131 M CB -0.810 31.931 32.600 0.236 0.000 1.361 131 M HN 0.391 nan 8.290 nan 0.000 0.408 132 N N 0.460 119.191 118.700 0.052 0.000 2.061 132 N HA -0.193 4.540 4.740 -0.011 0.000 0.193 132 N C 1.657 177.168 175.510 0.001 0.000 1.030 132 N CA 1.587 54.663 53.050 0.045 0.000 0.856 132 N CB -0.353 38.155 38.487 0.034 0.000 1.023 132 N HN 0.457 nan 8.380 nan 0.000 0.424 133 K N 0.300 120.667 120.400 -0.055 0.000 2.057 133 K HA -0.014 4.300 4.320 -0.011 0.000 0.207 133 K C 1.987 178.517 176.600 -0.116 0.000 1.049 133 K CA 1.204 57.431 56.287 -0.099 0.000 0.931 133 K CB -0.140 32.258 32.500 -0.170 0.000 0.714 133 K HN 0.164 nan 8.250 nan 0.000 0.440 134 A N 1.210 123.930 122.820 -0.165 0.000 1.898 134 A HA -0.110 4.204 4.320 -0.011 0.000 0.216 134 A C 2.069 179.674 177.584 0.035 0.000 1.181 134 A CA 1.172 53.126 52.037 -0.139 0.000 0.620 134 A CB -0.511 18.407 19.000 -0.137 0.000 0.819 134 A HN 0.163 nan 8.150 nan 0.000 0.442 135 L N -0.860 120.382 121.223 0.032 0.000 2.156 135 L HA -0.141 4.192 4.340 -0.011 0.000 0.208 135 L C 2.487 179.456 176.870 0.165 0.000 1.095 135 L CA 1.210 56.110 54.840 0.099 0.000 0.770 135 L CB -0.530 41.573 42.059 0.074 0.000 0.914 135 L HN 0.456 nan 8.230 nan 0.000 0.439 136 E N 0.157 120.408 120.200 0.086 0.000 2.072 136 E HA -0.249 4.094 4.350 -0.011 0.000 0.191 136 E C 2.109 178.752 176.600 0.072 0.000 0.985 136 E CA 1.025 57.461 56.400 0.060 0.000 0.801 136 E CB -0.099 29.614 29.700 0.022 0.000 0.750 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.568 121.849 121.223 0.097 0.000 2.046 137 L HA -0.141 4.193 4.340 -0.011 0.000 0.208 137 L C 2.087 179.075 176.870 0.196 0.000 1.077 137 L CA 1.427 56.351 54.840 0.139 0.000 0.747 137 L CB -0.491 41.678 42.059 0.184 0.000 0.896 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.565 120.534 119.950 0.032 0.000 2.069 138 F HA -0.242 4.282 4.527 -0.005 0.000 0.298 138 F C 2.530 178.273 175.800 -0.095 0.000 1.113 138 F CA 1.878 59.834 58.000 -0.073 0.000 1.214 138 F CB -0.377 38.570 39.000 -0.089 0.000 0.978 138 F HN 0.017 nan 8.300 nan 0.000 0.474 139 R N 0.392 120.817 120.500 -0.125 0.000 2.081 139 R HA -0.176 4.157 4.340 -0.011 0.000 0.235 139 R C 2.397 178.557 176.300 -0.233 0.000 1.131 139 R CA 1.596 57.522 56.100 -0.290 0.000 0.960 139 R CB -0.597 29.633 30.300 -0.117 0.000 0.856 139 R HN 0.341 nan 8.270 nan 0.000 0.436 140 K N 1.001 121.339 120.400 -0.104 0.000 2.044 140 K HA -0.199 4.114 4.320 -0.011 0.000 0.210 140 K C 1.216 177.766 176.600 -0.082 0.000 1.049 140 K CA 2.114 58.358 56.287 -0.072 0.000 0.927 140 K CB 0.001 32.494 32.500 -0.012 0.000 0.713 140 K HN 0.019 nan 8.250 nan 0.000 0.443 141 D N 0.544 120.903 120.400 -0.068 0.000 2.183 141 D HA -0.080 4.553 4.640 -0.011 0.000 0.203 141 D C 1.922 178.147 176.300 -0.126 0.000 0.969 141 D CA 0.653 54.633 54.000 -0.034 0.000 0.842 141 D CB 0.033 40.893 40.800 0.100 0.000 0.957 141 D HN 0.218 nan 8.370 nan 0.000 0.484 142 I N 1.116 121.512 120.570 -0.289 0.000 2.315 142 I HA -0.159 4.004 4.170 -0.011 0.000 0.248 142 I C 2.343 178.306 176.117 -0.256 0.000 1.117 142 I CA 0.601 61.708 61.300 -0.322 0.000 1.404 142 I CB -0.940 36.701 38.000 -0.599 0.000 1.071 142 I HN -0.109 nan 8.210 nan 0.000 0.419 143 A N 0.911 123.556 122.820 -0.291 0.000 1.972 143 A HA -0.095 4.218 4.320 -0.011 0.000 0.219 143 A C 2.556 180.118 177.584 -0.036 0.000 1.169 143 A CA 1.733 53.638 52.037 -0.221 0.000 0.635 143 A CB -0.582 18.304 19.000 -0.191 0.000 0.810 143 A HN 0.412 nan 8.150 nan 0.000 0.446 144 A N -0.419 122.384 122.820 -0.028 0.000 1.930 144 A HA -0.101 4.212 4.320 -0.011 0.000 0.217 144 A C 2.075 179.690 177.584 0.052 0.000 1.175 144 A CA 1.653 53.699 52.037 0.015 0.000 0.627 144 A CB -0.236 18.770 19.000 0.010 0.000 0.815 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 K N -1.159 119.280 120.400 0.064 0.000 2.116 145 K HA -0.027 4.286 4.320 -0.011 0.000 0.203 145 K C 1.747 178.445 176.600 0.162 0.000 1.052 145 K CA 0.934 57.276 56.287 0.090 0.000 0.952 145 K CB -0.695 31.848 32.500 0.072 0.000 0.729 145 K HN 0.540 nan 8.250 nan 0.000 0.446 146 Y N 2.075 122.357 120.300 -0.029 0.000 2.102 146 Y HA -0.241 4.302 4.550 -0.012 0.000 0.280 146 Y C 2.533 178.481 175.900 0.081 0.000 1.178 146 Y CA 1.459 59.574 58.100 0.025 0.000 1.146 146 Y CB -0.481 37.986 38.460 0.011 0.000 0.968 146 Y HN 0.092 nan 8.280 nan 0.000 0.504 147 K N 0.448 120.967 120.400 0.200 0.000 2.097 147 K HA -0.233 4.080 4.320 -0.011 0.000 0.205 147 K C 2.178 178.831 176.600 0.087 0.000 1.050 147 K CA 1.593 57.950 56.287 0.117 0.000 0.938 147 K CB -0.188 32.354 32.500 0.069 0.000 0.718 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 E N 0.714 120.963 120.200 0.081 0.000 2.058 148 E HA -0.204 4.140 4.350 -0.011 0.000 0.194 148 E C 1.790 178.429 176.600 0.064 0.000 0.997 148 E CA 1.199 57.633 56.400 0.057 0.000 0.801 148 E CB -0.075 29.653 29.700 0.047 0.000 0.746 148 E HN 0.367 nan 8.360 nan 0.000 0.450 149 L N -0.384 120.899 121.223 0.101 0.000 2.552 149 L HA 0.088 4.422 4.340 -0.011 0.000 0.227 149 L C 1.446 178.425 176.870 0.182 0.000 1.146 149 L CA 0.542 55.475 54.840 0.154 0.000 0.858 149 L CB -0.031 42.111 42.059 0.139 0.000 0.969 149 L HN 0.518 nan 8.230 nan 0.000 0.451 150 G N -1.108 107.745 108.800 0.088 0.000 2.132 150 G HA2 -0.326 3.628 3.960 -0.011 0.000 0.234 150 G HA3 -0.326 3.628 3.960 -0.011 0.000 0.234 150 G C 0.242 175.014 174.900 -0.214 0.000 0.989 150 G CA 0.162 45.219 45.100 -0.071 0.000 0.676 150 G HN 0.370 nan 8.290 nan 0.000 0.522 151 Y N -0.483 119.788 120.300 -0.049 0.000 2.442 151 Y HA 0.402 4.946 4.550 -0.010 0.000 0.250 151 Y C 1.481 177.439 175.900 0.097 0.000 1.113 151 Y CA 0.394 58.467 58.100 -0.045 0.000 1.273 151 Y CB 0.696 38.999 38.460 -0.261 0.000 1.138 151 Y HN 0.334 nan 8.280 nan 0.000 0.522 152 Q N 1.236 121.184 119.800 0.246 0.000 2.322 152 Q HA 0.377 4.710 4.340 -0.011 0.000 0.265 152 Q C 0.406 176.449 176.000 0.073 0.000 0.985 152 Q CA -0.441 55.464 55.803 0.170 0.000 0.849 152 Q CB 1.892 30.729 28.738 0.165 0.000 1.274 152 Q HN 0.473 nan 8.270 nan 0.000 0.449 153 G N 0.000 108.825 108.800 0.041 0.000 5.446 153 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 153 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 153 G CA 0.000 45.110 45.100 0.016 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925