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 3hiu_1_C DATA FIRST_RESID 5 DATA SEQUENCE QSRERLVKWL QDAYAXEKEA ETXXAAXASR IEHYPELKRR IEQHVEETQQ DATA SEQUENCE QSAGVQRCLE LLNGSIPTAX XXXXXXXXXX XXXXXXXXTD EVTKGVGISY DATA SEQUENCE AFEHLEIASY RALVVAARSA GEQEVAQICE DILQQEIEXA EWLIEHQEAI DATA SEQUENCE VVAFLEREQL EG 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 5 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 5 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 6 S N 0.835 116.487 115.700 -0.080 0.000 2.547 6 S HA -0.066 4.383 4.470 -0.035 0.000 0.235 6 S C 1.703 176.243 174.600 -0.100 0.000 0.980 6 S CA 1.099 59.239 58.200 -0.101 0.000 0.941 6 S CB -0.075 63.079 63.200 -0.077 0.000 0.763 6 S HN 0.440 nan 8.310 nan 0.000 0.532 7 R N 0.776 121.230 120.500 -0.077 0.000 2.127 7 R HA 0.078 4.397 4.340 -0.035 0.000 0.217 7 R C 2.023 178.276 176.300 -0.079 0.000 1.074 7 R CA 0.870 56.930 56.100 -0.066 0.000 0.991 7 R CB -0.111 30.163 30.300 -0.045 0.000 0.895 7 R HN 0.265 nan 8.270 nan 0.000 0.450 8 E N 0.835 120.982 120.200 -0.088 0.000 2.028 8 E HA -0.177 4.151 4.350 -0.035 0.000 0.191 8 E C 1.816 178.329 176.600 -0.144 0.000 0.988 8 E CA 1.165 57.509 56.400 -0.093 0.000 0.799 8 E CB -0.229 29.423 29.700 -0.079 0.000 0.755 8 E HN 0.090 nan 8.360 nan 0.000 0.447 9 R N 0.682 121.054 120.500 -0.214 0.000 2.133 9 R HA -0.189 4.130 4.340 -0.035 0.000 0.245 9 R C 2.259 178.308 176.300 -0.420 0.000 1.137 9 R CA 1.770 57.633 56.100 -0.395 0.000 0.947 9 R CB -1.196 28.819 30.300 -0.474 0.000 0.865 9 R HN 0.320 nan 8.270 nan 0.000 0.437 10 L N -0.213 120.855 121.223 -0.258 0.000 2.083 10 L HA -0.050 4.268 4.340 -0.035 0.000 0.209 10 L C 2.118 178.970 176.870 -0.030 0.000 1.083 10 L CA 1.530 56.293 54.840 -0.128 0.000 0.752 10 L CB -0.446 41.574 42.059 -0.066 0.000 0.899 10 L HN 0.122 nan 8.230 nan 0.000 0.433 11 V N -0.214 119.674 119.914 -0.043 0.000 2.295 11 V HA -0.264 3.834 4.120 -0.035 0.000 0.246 11 V C 2.696 178.807 176.094 0.030 0.000 1.049 11 V CA 1.919 64.217 62.300 -0.004 0.000 1.024 11 V CB -0.674 31.137 31.823 -0.020 0.000 0.648 11 V HN 0.449 nan 8.190 nan 0.000 0.447 12 K N -0.393 120.012 120.400 0.008 0.000 2.009 12 K HA -0.211 4.088 4.320 -0.035 0.000 0.210 12 K C 1.808 178.539 176.600 0.218 0.000 1.049 12 K CA 1.936 58.268 56.287 0.075 0.000 0.929 12 K CB -0.618 31.903 32.500 0.034 0.000 0.714 12 K HN 0.464 nan 8.250 nan 0.000 0.440 13 W N 0.933 122.221 121.300 -0.020 0.000 2.342 13 W HA -0.048 4.591 4.660 -0.035 0.000 0.297 13 W C 1.981 178.480 176.519 -0.033 0.000 1.213 13 W CA 0.681 58.004 57.345 -0.037 0.000 1.251 13 W CB -0.898 28.537 29.460 -0.042 0.000 1.136 13 W HN 0.110 nan 8.180 nan 0.000 0.526 14 L N -0.167 121.185 121.223 0.215 0.000 2.046 14 L HA -0.268 4.051 4.340 -0.035 0.000 0.208 14 L C 2.548 179.499 176.870 0.134 0.000 1.077 14 L CA 1.469 56.398 54.840 0.148 0.000 0.747 14 L CB -0.786 41.341 42.059 0.112 0.000 0.896 14 L HN 0.037 nan 8.230 nan 0.000 0.432 15 Q N -0.351 119.519 119.800 0.116 0.000 2.084 15 Q HA -0.221 4.098 4.340 -0.035 0.000 0.202 15 Q C 1.746 177.823 176.000 0.128 0.000 0.978 15 Q CA 1.593 57.463 55.803 0.112 0.000 0.844 15 Q CB -0.176 28.608 28.738 0.076 0.000 0.898 15 Q HN 0.496 nan 8.270 nan 0.000 0.426 16 D N 0.602 121.061 120.400 0.098 0.000 2.178 16 D HA -0.129 4.490 4.640 -0.035 0.000 0.201 16 D C 1.724 178.017 176.300 -0.013 0.000 0.980 16 D CA 1.299 55.319 54.000 0.034 0.000 0.842 16 D CB -0.168 40.626 40.800 -0.009 0.000 0.948 16 D HN 0.282 nan 8.370 nan 0.000 0.472 17 A N 0.068 122.881 122.820 -0.011 0.000 1.897 17 A HA -0.185 4.114 4.320 -0.035 0.000 0.215 17 A C 2.170 179.803 177.584 0.081 0.000 1.181 17 A CA 0.938 52.939 52.037 -0.059 0.000 0.620 17 A CB -0.989 17.965 19.000 -0.076 0.000 0.821 17 A HN 0.268 nan 8.150 nan 0.000 0.443 18 Y N 0.880 121.199 120.300 0.033 0.000 2.181 18 Y HA 0.119 4.650 4.550 -0.033 0.000 0.288 18 Y C 1.775 177.699 175.900 0.039 0.000 1.146 18 Y CA 0.263 58.391 58.100 0.047 0.000 1.164 18 Y CB -0.575 37.910 38.460 0.042 0.000 0.982 18 Y HN 0.401 nan 8.280 nan 0.000 0.515 22 K N 1.675 121.961 120.400 -0.191 0.000 2.283 22 K HA -0.095 4.203 4.320 -0.035 0.000 0.202 22 K C 1.864 178.409 176.600 -0.091 0.000 1.048 22 K CA 1.539 57.717 56.287 -0.183 0.000 0.948 22 K CB 0.216 32.575 32.500 -0.234 0.000 0.742 22 K HN 0.468 nan 8.250 nan 0.000 0.458 23 E N 0.192 120.370 120.200 -0.037 0.000 2.190 23 E HA 0.032 4.361 4.350 -0.035 0.000 0.191 23 E C 1.985 178.518 176.600 -0.113 0.000 0.978 23 E CA 0.693 57.072 56.400 -0.035 0.000 0.839 23 E CB -0.148 29.575 29.700 0.038 0.000 0.787 23 E HN 0.084 nan 8.360 nan 0.000 0.473 24 A N 1.914 124.705 122.820 -0.048 0.000 1.902 24 A HA -0.251 4.048 4.320 -0.035 0.000 0.217 24 A C 2.222 179.726 177.584 -0.133 0.000 1.181 24 A CA 1.640 53.594 52.037 -0.138 0.000 0.623 24 A CB -0.628 18.472 19.000 0.166 0.000 0.818 24 A HN 0.437 nan 8.150 nan 0.000 0.443 25 E N -0.281 119.858 120.200 -0.101 0.000 2.038 25 E HA -0.118 4.211 4.350 -0.035 0.000 0.195 25 E C 0.725 177.267 176.600 -0.096 0.000 1.000 25 E CA 1.318 57.657 56.400 -0.101 0.000 0.803 25 E CB -0.241 29.399 29.700 -0.100 0.000 0.750 25 E HN 0.490 nan 8.360 nan 0.000 0.448 33 S N 0.639 116.329 115.700 -0.017 0.000 2.474 33 S HA -0.064 4.385 4.470 -0.035 0.000 0.235 33 S C 1.449 176.042 174.600 -0.013 0.000 0.997 33 S CA 1.368 59.558 58.200 -0.016 0.000 0.949 33 S CB -0.401 62.788 63.200 -0.018 0.000 0.766 33 S HN 0.577 nan 8.310 nan 0.000 0.517 34 R N -0.144 120.352 120.500 -0.008 0.000 2.397 34 R HA 0.445 4.764 4.340 -0.035 0.000 0.241 34 R C -0.250 176.051 176.300 0.001 0.000 0.914 34 R CA -0.147 55.950 56.100 -0.005 0.000 1.071 34 R CB 0.170 30.470 30.300 0.001 0.000 1.116 34 R HN 0.406 nan 8.270 nan 0.000 0.524 35 I N 2.407 122.984 120.570 0.012 0.000 2.436 35 I HA -0.037 4.112 4.170 -0.035 0.000 0.289 35 I C 0.929 177.036 176.117 -0.017 0.000 1.083 35 I CA 0.315 61.640 61.300 0.041 0.000 1.372 35 I CB 1.026 39.075 38.000 0.082 0.000 1.408 35 I HN 0.220 nan 8.210 nan 0.000 0.516 36 E N 3.734 123.873 120.200 -0.101 0.000 2.094 36 E HA -0.027 4.302 4.350 -0.035 0.000 0.193 36 E C 0.862 177.286 176.600 -0.293 0.000 0.950 36 E CA 0.632 56.863 56.400 -0.281 0.000 0.842 36 E CB 0.103 29.456 29.700 -0.578 0.000 0.816 36 E HN 0.694 nan 8.360 nan 0.000 0.465 37 H N -1.113 117.876 119.070 -0.134 0.000 2.551 37 H HA 0.164 4.699 4.556 -0.035 0.000 0.271 37 H C -0.602 174.364 175.328 -0.604 0.000 0.984 37 H CA -0.037 55.769 56.048 -0.403 0.000 1.164 37 H CB 0.311 29.719 29.762 -0.590 0.000 1.437 37 H HN 0.074 nan 8.280 nan 0.000 0.550 38 Y N 0.957 121.328 120.300 0.120 0.000 2.749 38 Y HA 0.207 4.734 4.550 -0.039 0.000 0.343 38 Y C -1.895 174.044 175.900 0.066 0.000 1.015 38 Y CA -2.934 55.228 58.100 0.103 0.000 1.270 38 Y CB 1.278 39.804 38.460 0.111 0.000 1.097 38 Y HN 0.074 nan 8.280 nan 0.000 0.571 39 P HA -0.113 nan 4.420 nan 0.000 0.218 39 P C 0.637 177.992 177.300 0.093 0.000 1.152 39 P CA 1.456 64.610 63.100 0.091 0.000 0.826 39 P CB 0.667 32.405 31.700 0.063 0.000 0.790 40 E N -0.894 119.389 120.200 0.138 0.000 2.385 40 E HA -0.018 4.311 4.350 -0.035 0.000 0.194 40 E C 1.851 178.522 176.600 0.118 0.000 1.013 40 E CA 0.029 56.509 56.400 0.134 0.000 0.866 40 E CB -0.304 29.514 29.700 0.197 0.000 0.832 40 E HN 0.077 nan 8.360 nan 0.000 0.500 41 L N 1.115 122.446 121.223 0.180 0.000 2.240 41 L HA -0.027 4.291 4.340 -0.035 0.000 0.211 41 L C 1.938 178.796 176.870 -0.020 0.000 1.106 41 L CA 1.649 56.551 54.840 0.103 0.000 0.793 41 L CB 0.014 42.177 42.059 0.173 0.000 0.927 41 L HN -0.172 nan 8.230 nan 0.000 0.446 42 K N -0.777 119.640 120.400 0.027 0.000 2.305 42 K HA -0.100 4.199 4.320 -0.035 0.000 0.199 42 K C 2.283 178.853 176.600 -0.050 0.000 1.047 42 K CA 0.325 56.610 56.287 -0.004 0.000 0.976 42 K CB 0.073 32.589 32.500 0.028 0.000 0.765 42 K HN 0.286 nan 8.250 nan 0.000 0.474 43 R N 0.714 121.176 120.500 -0.064 0.000 2.055 43 R HA -0.115 4.204 4.340 -0.035 0.000 0.228 43 R C 2.266 178.463 176.300 -0.171 0.000 1.143 43 R CA 1.358 57.405 56.100 -0.089 0.000 0.945 43 R CB -0.182 30.081 30.300 -0.060 0.000 0.841 43 R HN -0.038 nan 8.270 nan 0.000 0.429 44 R N 0.919 121.223 120.500 -0.327 0.000 2.117 44 R HA -0.087 4.232 4.340 -0.035 0.000 0.243 44 R C 2.120 178.226 176.300 -0.322 0.000 1.143 44 R CA 1.663 57.450 56.100 -0.522 0.000 0.968 44 R CB -0.609 28.958 30.300 -1.222 0.000 0.863 44 R HN 0.370 nan 8.270 nan 0.000 0.444 45 I N 0.119 120.550 120.570 -0.232 0.000 2.110 45 I HA -0.230 3.919 4.170 -0.035 0.000 0.236 45 I C 1.971 178.058 176.117 -0.050 0.000 1.068 45 I CA 1.643 62.880 61.300 -0.105 0.000 1.333 45 I CB -0.336 37.617 38.000 -0.078 0.000 1.054 45 I HN 0.282 nan 8.210 nan 0.000 0.402 46 E N 0.207 120.371 120.200 -0.061 0.000 2.219 46 E HA -0.332 3.997 4.350 -0.035 0.000 0.198 46 E C 2.013 178.583 176.600 -0.049 0.000 0.998 46 E CA 1.226 57.597 56.400 -0.048 0.000 0.818 46 E CB -0.168 29.505 29.700 -0.044 0.000 0.741 46 E HN 0.541 nan 8.360 nan 0.000 0.477 47 Q N 0.109 119.873 119.800 -0.060 0.000 2.062 47 Q HA -0.205 4.113 4.340 -0.035 0.000 0.196 47 Q C 2.104 178.091 176.000 -0.021 0.000 0.967 47 Q CA 1.252 57.024 55.803 -0.053 0.000 0.832 47 Q CB -0.105 28.584 28.738 -0.081 0.000 0.899 47 Q HN 0.289 nan 8.270 nan 0.000 0.442 48 H N 0.083 119.079 119.070 -0.124 0.000 2.387 48 H HA -0.108 4.418 4.556 -0.051 0.000 0.299 48 H C 1.867 177.153 175.328 -0.070 0.000 1.099 48 H CA 1.792 57.780 56.048 -0.099 0.000 1.315 48 H CB -0.265 29.433 29.762 -0.106 0.000 1.380 48 H HN 0.130 nan 8.280 nan 0.000 0.513 49 V N 0.722 120.590 119.914 -0.076 0.000 2.231 49 V HA -0.325 3.774 4.120 -0.035 0.000 0.248 49 V C 2.256 178.274 176.094 -0.126 0.000 1.054 49 V CA 2.358 64.587 62.300 -0.118 0.000 1.015 49 V CB -0.563 31.216 31.823 -0.072 0.000 0.638 49 V HN 0.533 nan 8.190 nan 0.000 0.444 50 E N -0.122 120.025 120.200 -0.088 0.000 2.055 50 E HA -0.333 3.996 4.350 -0.035 0.000 0.209 50 E C 2.191 178.734 176.600 -0.095 0.000 1.036 50 E CA 2.143 58.498 56.400 -0.075 0.000 0.849 50 E CB -0.302 29.366 29.700 -0.053 0.000 0.767 50 E HN 0.695 nan 8.360 nan 0.000 0.461 51 E N -0.281 119.853 120.200 -0.111 0.000 2.130 51 E HA -0.181 4.148 4.350 -0.035 0.000 0.196 51 E C 2.049 178.539 176.600 -0.183 0.000 0.998 51 E CA 1.618 57.943 56.400 -0.125 0.000 0.806 51 E CB -0.099 29.544 29.700 -0.095 0.000 0.738 51 E HN 0.198 nan 8.360 nan 0.000 0.459 52 T N 0.560 114.952 114.554 -0.271 0.000 2.995 52 T HA -0.093 4.236 4.350 -0.035 0.000 0.269 52 T C 1.619 176.234 174.700 -0.141 0.000 1.091 52 T CA 0.728 62.679 62.100 -0.249 0.000 1.128 52 T CB -0.002 68.685 68.868 -0.302 0.000 0.891 52 T HN 0.173 nan 8.240 nan 0.000 0.492 53 Q N 0.300 120.032 119.800 -0.113 0.000 2.212 53 Q HA -0.026 4.293 4.340 -0.035 0.000 0.199 53 Q C 2.370 178.345 176.000 -0.043 0.000 0.950 53 Q CA 0.785 56.543 55.803 -0.074 0.000 0.863 53 Q CB -0.019 28.683 28.738 -0.060 0.000 0.944 53 Q HN 0.344 nan 8.270 nan 0.000 0.465 54 Q N 0.753 120.525 119.800 -0.046 0.000 2.187 54 Q HA -0.134 4.185 4.340 -0.035 0.000 0.199 54 Q C 1.676 177.667 176.000 -0.015 0.000 0.957 54 Q CA 1.408 57.196 55.803 -0.024 0.000 0.857 54 Q CB 0.220 28.939 28.738 -0.030 0.000 0.929 54 Q HN 0.324 nan 8.270 nan 0.000 0.453 55 Q N -0.351 119.425 119.800 -0.039 0.000 2.020 55 Q HA -0.165 4.153 4.340 -0.035 0.000 0.202 55 Q C 2.153 178.176 176.000 0.039 0.000 0.982 55 Q CA 1.934 57.721 55.803 -0.026 0.000 0.838 55 Q CB -0.346 28.353 28.738 -0.064 0.000 0.899 55 Q HN 0.549 nan 8.270 nan 0.000 0.423 56 S N 0.489 116.202 115.700 0.023 0.000 2.419 56 S HA -0.141 4.308 4.470 -0.035 0.000 0.235 56 S C 2.056 176.797 174.600 0.236 0.000 1.019 56 S CA 0.951 59.194 58.200 0.073 0.000 0.982 56 S CB -0.260 62.841 63.200 -0.165 0.000 0.789 56 S HN 0.393 nan 8.310 nan 0.000 0.490 57 A N 1.529 124.426 122.820 0.129 0.000 1.930 57 A HA 0.293 4.592 4.320 -0.035 0.000 0.217 57 A C 2.375 180.016 177.584 0.096 0.000 1.175 57 A CA 1.361 53.469 52.037 0.118 0.000 0.627 57 A CB -1.666 17.370 19.000 0.060 0.000 0.815 57 A HN 0.660 nan 8.150 nan 0.000 0.443 58 G N -0.444 108.403 108.800 0.078 0.000 2.414 58 G HA2 -0.098 3.841 3.960 -0.035 0.000 0.215 58 G HA3 -0.098 3.841 3.960 -0.035 0.000 0.215 58 G C 1.435 176.386 174.900 0.086 0.000 1.188 58 G CA 1.190 46.327 45.100 0.061 0.000 0.783 58 G HN 0.316 nan 8.290 nan 0.000 0.537 59 V N 0.789 120.788 119.914 0.141 0.000 2.720 59 V HA -0.214 3.884 4.120 -0.035 0.000 0.256 59 V C 2.655 178.817 176.094 0.112 0.000 1.082 59 V CA 2.092 64.496 62.300 0.174 0.000 1.101 59 V CB -0.379 31.613 31.823 0.282 0.000 0.693 59 V HN 0.520 nan 8.190 nan 0.000 0.479 60 Q N -0.006 119.861 119.800 0.111 0.000 2.123 60 Q HA -0.132 4.187 4.340 -0.035 0.000 0.199 60 Q C 2.411 178.394 176.000 -0.028 0.000 0.966 60 Q CA 1.294 57.079 55.803 -0.030 0.000 0.845 60 Q CB 0.064 28.838 28.738 0.060 0.000 0.907 60 Q HN 0.557 nan 8.270 nan 0.000 0.439 61 R N -1.036 119.473 120.500 0.015 0.000 2.161 61 R HA 0.043 4.362 4.340 -0.035 0.000 0.213 61 R C 2.349 178.653 176.300 0.007 0.000 1.055 61 R CA 0.681 56.785 56.100 0.007 0.000 0.996 61 R CB 0.009 30.318 30.300 0.016 0.000 0.901 61 R HN 0.322 nan 8.270 nan 0.000 0.456 62 C N 0.843 120.157 119.300 0.022 0.000 2.462 62 C HA -0.045 4.394 4.460 -0.035 0.000 0.278 62 C C 2.508 177.502 174.990 0.006 0.000 1.253 62 C CA 0.566 59.599 59.018 0.025 0.000 1.713 62 C CB -0.826 26.945 27.740 0.052 0.000 2.049 62 C HN 0.429 nan 8.230 nan 0.000 0.477 63 L N 0.675 121.893 121.223 -0.009 0.000 2.043 63 L HA -0.235 4.084 4.340 -0.035 0.000 0.212 63 L C 2.618 179.467 176.870 -0.035 0.000 1.075 63 L CA 1.675 56.496 54.840 -0.032 0.000 0.752 63 L CB -0.754 41.258 42.059 -0.078 0.000 0.891 63 L HN 0.478 nan 8.230 nan 0.000 0.432 64 E N -0.159 120.019 120.200 -0.037 0.000 2.021 64 E HA -0.313 4.016 4.350 -0.035 0.000 0.200 64 E C 2.094 178.682 176.600 -0.019 0.000 1.015 64 E CA 1.643 58.026 56.400 -0.029 0.000 0.824 64 E CB -0.397 29.288 29.700 -0.024 0.000 0.762 64 E HN 0.241 nan 8.360 nan 0.000 0.454 65 L N 0.892 122.108 121.223 -0.011 0.000 2.123 65 L HA -0.222 4.097 4.340 -0.035 0.000 0.217 65 L C 1.822 178.686 176.870 -0.010 0.000 1.081 65 L CA 1.812 56.648 54.840 -0.007 0.000 0.772 65 L CB -0.243 41.816 42.059 -0.001 0.000 0.890 65 L HN 0.140 nan 8.230 nan 0.000 0.437 66 L N -1.716 119.500 121.223 -0.012 0.000 2.728 66 L HA 0.215 4.534 4.340 -0.035 0.000 0.238 66 L C 0.944 177.803 176.870 -0.019 0.000 1.143 66 L CA 0.315 55.146 54.840 -0.014 0.000 0.937 66 L CB -0.378 41.674 42.059 -0.012 0.000 1.225 66 L HN 0.342 nan 8.230 nan 0.000 0.507 67 N N -0.430 118.258 118.700 -0.021 0.000 2.815 67 N HA -0.165 4.554 4.740 -0.035 0.000 0.247 67 N C 0.869 176.363 175.510 -0.027 0.000 1.030 67 N CA 0.544 53.580 53.050 -0.023 0.000 0.881 67 N CB -0.500 37.975 38.487 -0.020 0.000 1.134 67 N HN 0.575 nan 8.380 nan 0.000 0.582 68 G N -0.155 108.628 108.800 -0.028 0.000 2.667 68 G HA2 0.401 4.340 3.960 -0.035 0.000 0.250 68 G HA3 0.401 4.340 3.960 -0.035 0.000 0.250 68 G C 0.276 175.151 174.900 -0.042 0.000 1.212 68 G CA 0.267 45.349 45.100 -0.030 0.000 0.874 68 G HN 0.335 nan 8.290 nan 0.000 0.561 69 S N -0.981 114.695 115.700 -0.040 0.000 2.713 69 S HA 0.583 5.032 4.470 -0.035 0.000 0.283 69 S C -0.260 174.289 174.600 -0.084 0.000 1.161 69 S CA -0.787 57.381 58.200 -0.053 0.000 0.999 69 S CB 1.435 64.616 63.200 -0.032 0.000 1.039 69 S HN 0.309 nan 8.310 nan 0.000 0.548 70 I N 2.483 122.986 120.570 -0.111 0.000 2.371 70 I HA 0.383 4.532 4.170 -0.035 0.000 0.290 70 I C -1.950 174.128 176.117 -0.065 0.000 1.028 70 I CA -1.925 59.266 61.300 -0.183 0.000 1.345 70 I CB 0.045 37.908 38.000 -0.228 0.000 1.407 70 I HN 0.561 nan 8.210 nan 0.000 0.501 71 P HA 0.030 nan 4.420 nan 0.000 0.270 71 P C -0.255 177.103 177.300 0.097 0.000 1.227 71 P CA -0.310 62.842 63.100 0.087 0.000 0.788 71 P CB 0.329 32.140 31.700 0.186 0.000 0.926 72 T N 0.170 114.769 114.554 0.074 0.000 3.145 72 T HA 0.630 4.959 4.350 -0.035 0.000 0.348 72 T C -0.540 174.193 174.700 0.055 0.000 1.299 72 T CA 0.108 62.242 62.100 0.056 0.000 1.037 72 T CB -1.316 67.574 68.868 0.038 0.000 1.122 72 T HN 0.582 nan 8.240 nan 0.000 0.600 94 D N 3.092 123.648 120.400 0.261 0.000 1.880 94 D HA -0.369 4.250 4.640 -0.035 0.000 0.613 94 D C 1.683 177.993 176.300 0.017 0.000 0.646 94 D CA 3.546 57.602 54.000 0.094 0.000 1.702 94 D CB -0.264 40.574 40.800 0.062 0.000 0.194 94 D HN 1.043 nan 8.370 nan 0.000 0.255 95 E N -0.703 119.518 120.200 0.035 0.000 2.752 95 E HA -0.395 3.933 4.350 -0.035 0.000 0.246 95 E C 1.843 178.435 176.600 -0.012 0.000 1.027 95 E CA 3.250 59.661 56.400 0.018 0.000 1.521 95 E CB -1.341 28.384 29.700 0.041 0.000 1.407 95 E HN 0.373 nan 8.360 nan 0.000 0.456 96 V N 0.759 120.673 119.914 0.000 0.000 2.231 96 V HA -0.253 3.846 4.120 -0.035 0.000 0.240 96 V C 2.649 178.653 176.094 -0.149 0.000 1.039 96 V CA 3.294 65.576 62.300 -0.030 0.000 0.998 96 V CB -0.870 31.005 31.823 0.086 0.000 0.639 96 V HN 0.813 nan 8.190 nan 0.000 0.451 97 T N -1.562 112.809 114.554 -0.306 0.000 2.665 97 T HA -0.276 4.053 4.350 -0.035 0.000 0.268 97 T C 1.933 176.502 174.700 -0.217 0.000 1.035 97 T CA 1.594 63.476 62.100 -0.363 0.000 1.151 97 T CB -0.509 67.963 68.868 -0.660 0.000 0.862 97 T HN 0.321 nan 8.240 nan 0.000 0.438 98 K N 1.477 121.768 120.400 -0.181 0.000 2.057 98 K HA 0.037 4.335 4.320 -0.035 0.000 0.207 98 K C 2.727 179.297 176.600 -0.051 0.000 1.049 98 K CA 1.539 57.770 56.287 -0.093 0.000 0.931 98 K CB -1.292 31.169 32.500 -0.065 0.000 0.714 98 K HN 0.582 nan 8.250 nan 0.000 0.440 99 G N 0.794 109.562 108.800 -0.053 0.000 2.470 99 G HA2 -0.150 3.789 3.960 -0.035 0.000 0.220 99 G HA3 -0.150 3.789 3.960 -0.035 0.000 0.220 99 G C 1.681 176.575 174.900 -0.010 0.000 1.121 99 G CA 0.515 45.598 45.100 -0.028 0.000 0.766 99 G HN 0.108 nan 8.290 nan 0.000 0.553 100 V N 1.347 121.243 119.914 -0.029 0.000 2.255 100 V HA -0.024 4.075 4.120 -0.035 0.000 0.243 100 V C 3.152 179.293 176.094 0.078 0.000 1.038 100 V CA 2.065 64.368 62.300 0.006 0.000 1.008 100 V CB -1.018 30.772 31.823 -0.054 0.000 0.645 100 V HN 0.401 nan 8.190 nan 0.000 0.449 101 G N -0.088 108.738 108.800 0.045 0.000 2.469 101 G HA2 -0.255 3.684 3.960 -0.035 0.000 0.219 101 G HA3 -0.255 3.684 3.960 -0.035 0.000 0.219 101 G C 1.571 176.586 174.900 0.192 0.000 1.150 101 G CA 1.273 46.446 45.100 0.121 0.000 0.763 101 G HN 0.487 nan 8.290 nan 0.000 0.561 102 I N 0.628 121.265 120.570 0.113 0.000 2.179 102 I HA -0.152 3.997 4.170 -0.035 0.000 0.242 102 I C 3.007 179.217 176.117 0.156 0.000 1.088 102 I CA 1.138 62.506 61.300 0.114 0.000 1.357 102 I CB -0.251 37.781 38.000 0.053 0.000 1.051 102 I HN 0.105 nan 8.210 nan 0.000 0.409 103 S N -0.170 115.605 115.700 0.125 0.000 2.383 103 S HA -0.213 4.236 4.470 -0.035 0.000 0.227 103 S C 1.933 176.675 174.600 0.237 0.000 1.026 103 S CA 1.143 59.427 58.200 0.140 0.000 0.981 103 S CB -0.396 62.847 63.200 0.071 0.000 0.818 103 S HN 0.455 nan 8.310 nan 0.000 0.472 104 Y N 2.524 122.901 120.300 0.129 0.000 2.097 104 Y HA -0.222 4.305 4.550 -0.039 0.000 0.282 104 Y C 2.377 178.438 175.900 0.267 0.000 1.152 104 Y CA 1.360 59.563 58.100 0.172 0.000 1.136 104 Y CB -0.952 37.588 38.460 0.132 0.000 0.975 104 Y HN 0.197 nan 8.280 nan 0.000 0.498 105 A N -0.047 122.827 122.820 0.090 0.000 1.902 105 A HA -0.213 4.086 4.320 -0.035 0.000 0.217 105 A C 2.243 179.854 177.584 0.045 0.000 1.181 105 A CA 1.559 53.585 52.037 -0.017 0.000 0.623 105 A CB -1.645 17.402 19.000 0.077 0.000 0.818 105 A HN 0.660 nan 8.150 nan 0.000 0.443 106 F N 0.982 120.926 119.950 -0.010 0.000 2.091 106 F HA -0.219 4.285 4.527 -0.039 0.000 0.299 106 F C 2.348 178.130 175.800 -0.030 0.000 1.103 106 F CA 2.212 60.206 58.000 -0.011 0.000 1.228 106 F CB -0.052 38.954 39.000 0.010 0.000 0.984 106 F HN 0.226 nan 8.300 nan 0.000 0.477 107 E N -0.408 119.853 120.200 0.103 0.000 2.097 107 E HA -0.250 4.078 4.350 -0.035 0.000 0.196 107 E C 2.167 178.619 176.600 -0.247 0.000 1.000 107 E CA 1.620 57.983 56.400 -0.061 0.000 0.804 107 E CB -0.770 28.858 29.700 -0.119 0.000 0.740 107 E HN 0.622 nan 8.360 nan 0.000 0.454 108 H N -0.513 118.420 119.070 -0.229 0.000 2.529 108 H HA -0.020 4.517 4.556 -0.032 0.000 0.277 108 H C 2.141 177.343 175.328 -0.210 0.000 0.999 108 H CA 0.434 56.346 56.048 -0.227 0.000 1.256 108 H CB 0.185 29.769 29.762 -0.296 0.000 1.402 108 H HN 0.073 nan 8.280 nan 0.000 0.566 109 L N 1.347 122.462 121.223 -0.181 0.000 2.072 109 L HA -0.085 4.234 4.340 -0.035 0.000 0.205 109 L C 2.160 178.848 176.870 -0.304 0.000 1.079 109 L CA 1.472 56.148 54.840 -0.273 0.000 0.752 109 L CB -0.175 41.639 42.059 -0.408 0.000 0.906 109 L HN 0.076 nan 8.230 nan 0.000 0.436 110 E N -0.254 119.751 120.200 -0.325 0.000 2.110 110 E HA -0.228 4.101 4.350 -0.035 0.000 0.193 110 E C 2.285 178.880 176.600 -0.009 0.000 0.988 110 E CA 1.647 57.942 56.400 -0.176 0.000 0.804 110 E CB -0.231 29.451 29.700 -0.030 0.000 0.745 110 E HN 0.571 nan 8.360 nan 0.000 0.458 111 I N 1.291 121.825 120.570 -0.059 0.000 2.252 111 I HA -0.247 3.901 4.170 -0.035 0.000 0.245 111 I C 2.600 178.699 176.117 -0.030 0.000 1.102 111 I CA 0.959 62.242 61.300 -0.028 0.000 1.385 111 I CB -0.272 37.657 38.000 -0.119 0.000 1.064 111 I HN 0.046 nan 8.210 nan 0.000 0.414 112 A N 0.081 122.852 122.820 -0.082 0.000 1.877 112 A HA -0.186 4.113 4.320 -0.035 0.000 0.216 112 A C 2.474 179.955 177.584 -0.171 0.000 1.186 112 A CA 2.171 54.145 52.037 -0.105 0.000 0.620 112 A CB -0.734 18.194 19.000 -0.120 0.000 0.822 112 A HN 0.392 nan 8.150 nan 0.000 0.443 113 S N -1.251 114.296 115.700 -0.255 0.000 2.382 113 S HA -0.131 4.318 4.470 -0.035 0.000 0.228 113 S C 1.787 176.161 174.600 -0.377 0.000 1.027 113 S CA 1.476 59.432 58.200 -0.405 0.000 0.991 113 S CB -0.533 62.359 63.200 -0.513 0.000 0.823 113 S HN 0.648 nan 8.310 nan 0.000 0.469 114 Y N 1.492 121.723 120.300 -0.115 0.000 2.314 114 Y HA 0.130 4.661 4.550 -0.032 0.000 0.293 114 Y C 2.458 178.339 175.900 -0.032 0.000 1.129 114 Y CA 0.420 58.487 58.100 -0.055 0.000 1.201 114 Y CB -0.206 38.229 38.460 -0.041 0.000 0.999 114 Y HN 0.089 nan 8.280 nan 0.000 0.541 115 R N -0.492 120.055 120.500 0.079 0.000 2.148 115 R HA -0.112 4.207 4.340 -0.035 0.000 0.227 115 R C 2.287 178.608 176.300 0.034 0.000 1.103 115 R CA 0.925 57.054 56.100 0.048 0.000 0.983 115 R CB -0.288 30.023 30.300 0.019 0.000 0.874 115 R HN 0.308 nan 8.270 nan 0.000 0.451 116 A N 0.598 123.392 122.820 -0.045 0.000 1.930 116 A HA -0.044 4.255 4.320 -0.035 0.000 0.215 116 A C 2.028 179.742 177.584 0.218 0.000 1.176 116 A CA 0.706 52.723 52.037 -0.033 0.000 0.632 116 A CB -0.222 18.479 19.000 -0.499 0.000 0.819 116 A HN 0.184 nan 8.150 nan 0.000 0.445 117 L N -0.528 120.785 121.223 0.151 0.000 2.217 117 L HA -0.108 4.211 4.340 -0.035 0.000 0.211 117 L C 2.402 179.407 176.870 0.225 0.000 1.107 117 L CA 0.587 55.591 54.840 0.273 0.000 0.783 117 L CB -0.163 42.015 42.059 0.198 0.000 0.919 117 L HN 0.247 nan 8.230 nan 0.000 0.442 118 V N -1.006 119.014 119.914 0.176 0.000 2.379 118 V HA -0.210 3.889 4.120 -0.035 0.000 0.245 118 V C 2.343 178.506 176.094 0.114 0.000 1.044 118 V CA 1.395 63.773 62.300 0.130 0.000 1.036 118 V CB -0.018 31.866 31.823 0.102 0.000 0.664 118 V HN 0.197 nan 8.190 nan 0.000 0.453 119 V N 0.602 120.594 119.914 0.130 0.000 2.295 119 V HA -0.245 3.854 4.120 -0.035 0.000 0.246 119 V C 2.731 178.885 176.094 0.101 0.000 1.049 119 V CA 1.989 64.356 62.300 0.111 0.000 1.024 119 V CB -1.385 30.512 31.823 0.123 0.000 0.648 119 V HN 0.532 nan 8.190 nan 0.000 0.447 120 A N 0.304 123.215 122.820 0.152 0.000 1.883 120 A HA -0.142 4.157 4.320 -0.035 0.000 0.217 120 A C 2.474 180.072 177.584 0.024 0.000 1.186 120 A CA 2.336 54.399 52.037 0.044 0.000 0.624 120 A CB -0.952 18.061 19.000 0.021 0.000 0.822 120 A HN 0.598 nan 8.150 nan 0.000 0.444 121 A N -0.046 122.817 122.820 0.072 0.000 1.873 121 A HA -0.230 4.068 4.320 -0.035 0.000 0.218 121 A C 2.265 179.866 177.584 0.028 0.000 1.193 121 A CA 1.733 53.800 52.037 0.050 0.000 0.629 121 A CB -0.559 18.485 19.000 0.073 0.000 0.826 121 A HN 0.561 nan 8.150 nan 0.000 0.447 122 R N -0.452 120.070 120.500 0.036 0.000 2.092 122 R HA -0.082 4.237 4.340 -0.035 0.000 0.231 122 R C 2.384 178.690 176.300 0.010 0.000 1.119 122 R CA 1.289 57.404 56.100 0.024 0.000 0.970 122 R CB -0.588 29.730 30.300 0.030 0.000 0.864 122 R HN 0.579 nan 8.270 nan 0.000 0.440 123 S N 0.290 115.993 115.700 0.005 0.000 2.571 123 S HA -0.069 4.379 4.470 -0.035 0.000 0.245 123 S C 1.265 175.848 174.600 -0.029 0.000 0.976 123 S CA 1.074 59.264 58.200 -0.016 0.000 0.954 123 S CB 0.055 63.234 63.200 -0.035 0.000 0.756 123 S HN 0.411 nan 8.310 nan 0.000 0.535 124 A N -0.838 121.970 122.820 -0.021 0.000 2.635 124 A HA 0.625 4.924 4.320 -0.035 0.000 0.279 124 A C 1.285 178.862 177.584 -0.012 0.000 1.122 124 A CA 0.375 52.397 52.037 -0.024 0.000 0.965 124 A CB -0.394 18.586 19.000 -0.033 0.000 1.221 124 A HN 1.305 nan 8.150 nan 0.000 0.566 125 G N 0.322 109.120 108.800 -0.005 0.000 2.225 125 G HA2 -0.220 3.719 3.960 -0.035 0.000 0.267 125 G HA3 -0.220 3.719 3.960 -0.035 0.000 0.267 125 G C -0.242 174.659 174.900 0.003 0.000 1.024 125 G CA 0.445 45.545 45.100 -0.000 0.000 0.784 125 G HN 0.432 nan 8.290 nan 0.000 0.507 126 E N 0.278 120.482 120.200 0.006 0.000 2.136 126 E HA 0.210 4.539 4.350 -0.035 0.000 0.246 126 E C 1.267 177.878 176.600 0.018 0.000 1.017 126 E CA -0.486 55.920 56.400 0.011 0.000 0.883 126 E CB 0.675 30.382 29.700 0.012 0.000 1.199 126 E HN 0.463 nan 8.360 nan 0.000 0.447 127 Q N 0.683 120.492 119.800 0.015 0.000 2.123 127 Q HA -0.108 4.211 4.340 -0.035 0.000 0.199 127 Q C 1.198 177.209 176.000 0.018 0.000 0.966 127 Q CA 1.003 56.817 55.803 0.017 0.000 0.845 127 Q CB 0.174 28.920 28.738 0.013 0.000 0.907 127 Q HN 0.359 nan 8.270 nan 0.000 0.439 128 E N 0.592 120.801 120.200 0.015 0.000 2.049 128 E HA -0.146 4.183 4.350 -0.035 0.000 0.198 128 E C 2.187 178.800 176.600 0.021 0.000 1.007 128 E CA 1.320 57.729 56.400 0.015 0.000 0.809 128 E CB -0.433 29.274 29.700 0.012 0.000 0.749 128 E HN 0.067 nan 8.360 nan 0.000 0.450 129 V N 0.867 120.796 119.914 0.027 0.000 2.307 129 V HA -0.272 3.827 4.120 -0.035 0.000 0.245 129 V C 2.233 178.358 176.094 0.050 0.000 1.045 129 V CA 1.765 64.089 62.300 0.040 0.000 1.024 129 V CB -0.961 30.888 31.823 0.044 0.000 0.651 129 V HN 0.383 nan 8.190 nan 0.000 0.449 130 A N -0.624 122.225 122.820 0.047 0.000 1.927 130 A HA -0.377 3.921 4.320 -0.035 0.000 0.220 130 A C 2.154 179.764 177.584 0.042 0.000 1.185 130 A CA 2.583 54.653 52.037 0.054 0.000 0.639 130 A CB -0.634 18.392 19.000 0.044 0.000 0.820 130 A HN 0.544 nan 8.150 nan 0.000 0.451 131 Q N -0.466 119.351 119.800 0.028 0.000 2.079 131 Q HA -0.073 4.246 4.340 -0.035 0.000 0.200 131 Q C 1.882 177.886 176.000 0.006 0.000 0.974 131 Q CA 1.370 57.182 55.803 0.015 0.000 0.840 131 Q CB -0.288 28.456 28.738 0.011 0.000 0.898 131 Q HN 0.642 nan 8.270 nan 0.000 0.430 132 I N -0.437 120.141 120.570 0.013 0.000 2.163 132 I HA -0.336 3.813 4.170 -0.035 0.000 0.243 132 I C 2.082 178.186 176.117 -0.021 0.000 1.085 132 I CA 1.074 62.375 61.300 0.002 0.000 1.347 132 I CB -0.976 37.038 38.000 0.024 0.000 1.044 132 I HN 0.304 nan 8.210 nan 0.000 0.408 133 C N 0.337 119.651 119.300 0.023 0.000 2.435 133 C HA -0.102 4.337 4.460 -0.035 0.000 0.279 133 C C 2.624 177.585 174.990 -0.049 0.000 1.321 133 C CA 0.329 59.367 59.018 0.033 0.000 1.752 133 C CB -0.940 26.918 27.740 0.197 0.000 1.959 133 C HN 0.487 nan 8.230 nan 0.000 0.500 134 E N 0.937 121.128 120.200 -0.016 0.000 2.077 134 E HA -0.190 4.139 4.350 -0.035 0.000 0.193 134 E C 1.538 178.098 176.600 -0.067 0.000 0.989 134 E CA 1.274 57.659 56.400 -0.024 0.000 0.800 134 E CB -0.136 29.563 29.700 -0.002 0.000 0.746 134 E HN 0.619 nan 8.360 nan 0.000 0.452 135 D N 0.523 120.878 120.400 -0.075 0.000 2.117 135 D HA -0.126 4.493 4.640 -0.035 0.000 0.198 135 D C 2.010 178.232 176.300 -0.131 0.000 0.982 135 D CA 0.796 54.749 54.000 -0.078 0.000 0.828 135 D CB -0.218 40.547 40.800 -0.058 0.000 0.967 135 D HN 0.209 nan 8.370 nan 0.000 0.464 136 I N 0.552 120.982 120.570 -0.234 0.000 2.142 136 I HA -0.242 3.907 4.170 -0.035 0.000 0.240 136 I C 2.427 178.316 176.117 -0.380 0.000 1.078 136 I CA 0.562 61.630 61.300 -0.387 0.000 1.343 136 I CB -0.289 37.261 38.000 -0.750 0.000 1.046 136 I HN 0.002 nan 8.210 nan 0.000 0.405 137 L N 0.851 121.847 121.223 -0.378 0.000 2.013 137 L HA -0.293 4.026 4.340 -0.035 0.000 0.212 137 L C 2.482 179.305 176.870 -0.078 0.000 1.073 137 L CA 2.024 56.775 54.840 -0.149 0.000 0.753 137 L CB -0.785 41.258 42.059 -0.026 0.000 0.890 137 L HN 0.192 nan 8.230 nan 0.000 0.432 138 Q N -0.448 119.310 119.800 -0.071 0.000 2.124 138 Q HA -0.221 4.097 4.340 -0.035 0.000 0.202 138 Q C 2.283 178.267 176.000 -0.026 0.000 0.977 138 Q CA 1.976 57.757 55.803 -0.036 0.000 0.850 138 Q CB -0.230 28.492 28.738 -0.027 0.000 0.901 138 Q HN 0.724 nan 8.270 nan 0.000 0.429 139 Q N -0.643 119.134 119.800 -0.039 0.000 2.119 139 Q HA -0.139 4.180 4.340 -0.035 0.000 0.201 139 Q C 1.749 177.779 176.000 0.049 0.000 0.972 139 Q CA 1.219 57.025 55.803 0.005 0.000 0.847 139 Q CB 0.096 28.829 28.738 -0.007 0.000 0.903 139 Q HN 0.326 nan 8.270 nan 0.000 0.433 140 E N 0.569 120.784 120.200 0.025 0.000 2.158 140 E HA -0.069 4.260 4.350 -0.035 0.000 0.191 140 E C 1.924 178.491 176.600 -0.055 0.000 0.982 140 E CA 0.577 57.000 56.400 0.037 0.000 0.823 140 E CB -0.027 29.706 29.700 0.056 0.000 0.766 140 E HN 0.404 nan 8.360 nan 0.000 0.468 141 I N 1.306 121.842 120.570 -0.056 0.000 2.226 141 I HA -0.217 3.932 4.170 -0.035 0.000 0.245 141 I C 1.251 177.358 176.117 -0.017 0.000 1.100 141 I CA 0.838 62.098 61.300 -0.067 0.000 1.374 141 I CB -0.061 37.919 38.000 -0.033 0.000 1.057 141 I HN 0.063 nan 8.210 nan 0.000 0.413 145 E N -0.581 119.747 120.200 0.213 0.000 2.047 145 E HA -0.199 4.130 4.350 -0.035 0.000 0.191 145 E C 1.679 178.409 176.600 0.217 0.000 0.987 145 E CA 1.387 57.905 56.400 0.198 0.000 0.799 145 E CB -0.190 29.590 29.700 0.132 0.000 0.752 145 E HN 0.714 nan 8.360 nan 0.000 0.449 146 W N 2.027 123.383 121.300 0.093 0.000 2.315 146 W HA -0.260 4.406 4.660 0.011 0.000 0.323 146 W C 2.021 178.683 176.519 0.238 0.000 1.233 146 W CA 1.622 59.066 57.345 0.166 0.000 1.267 146 W CB -0.411 29.107 29.460 0.096 0.000 1.160 146 W HN -0.038 nan 8.180 nan 0.000 0.474 147 L N -0.200 121.408 121.223 0.641 0.000 1.976 147 L HA -0.332 3.987 4.340 -0.035 0.000 0.223 147 L C 2.408 179.384 176.870 0.176 0.000 1.081 147 L CA 1.919 57.028 54.840 0.447 0.000 0.784 147 L CB -1.336 40.946 42.059 0.372 0.000 0.896 147 L HN 0.089 nan 8.230 nan 0.000 0.438 148 I N -0.074 120.558 120.570 0.104 0.000 2.286 148 I HA -0.266 3.883 4.170 -0.035 0.000 0.248 148 I C 2.257 178.284 176.117 -0.150 0.000 1.115 148 I CA 1.567 62.787 61.300 -0.133 0.000 1.392 148 I CB -0.369 37.556 38.000 -0.126 0.000 1.065 148 I HN 0.249 nan 8.210 nan 0.000 0.418 149 E N -1.287 118.815 120.200 -0.163 0.000 2.515 149 E HA -0.177 4.152 4.350 -0.035 0.000 0.201 149 E C 1.118 177.352 176.600 -0.611 0.000 1.071 149 E CA 0.724 56.906 56.400 -0.364 0.000 0.880 149 E CB -0.072 29.365 29.700 -0.439 0.000 0.828 149 E HN 0.673 nan 8.360 nan 0.000 0.540 150 H N -1.236 117.647 119.070 -0.312 0.000 3.255 150 H HA 0.095 4.633 4.556 -0.031 0.000 0.256 150 H C 1.692 176.903 175.328 -0.195 0.000 1.049 150 H CA -0.095 55.759 56.048 -0.324 0.000 1.202 150 H CB 0.436 29.874 29.762 -0.540 0.000 1.497 150 H HN -0.022 nan 8.280 nan 0.000 0.503 151 Q N 1.408 121.162 119.800 -0.078 0.000 2.133 151 Q HA -0.281 4.038 4.340 -0.035 0.000 0.208 151 Q C 1.813 177.753 176.000 -0.099 0.000 0.991 151 Q CA 1.939 57.678 55.803 -0.107 0.000 0.867 151 Q CB 0.118 28.758 28.738 -0.162 0.000 0.911 151 Q HN 0.588 nan 8.270 nan 0.000 0.417 152 E N -0.766 119.375 120.200 -0.098 0.000 2.047 152 E HA -0.182 4.146 4.350 -0.035 0.000 0.191 152 E C 1.838 178.422 176.600 -0.026 0.000 0.987 152 E CA 0.927 57.287 56.400 -0.067 0.000 0.799 152 E CB -0.106 29.547 29.700 -0.078 0.000 0.752 152 E HN 0.479 nan 8.360 nan 0.000 0.449 153 A N 0.823 123.631 122.820 -0.021 0.000 1.972 153 A HA -0.147 4.152 4.320 -0.035 0.000 0.219 153 A C 2.088 179.728 177.584 0.092 0.000 1.169 153 A CA 1.012 53.071 52.037 0.037 0.000 0.635 153 A CB -0.456 18.573 19.000 0.047 0.000 0.810 153 A HN 0.261 nan 8.150 nan 0.000 0.446 154 I N -0.823 119.758 120.570 0.018 0.000 2.233 154 I HA -0.166 3.983 4.170 -0.035 0.000 0.243 154 I C 2.317 178.459 176.117 0.043 0.000 1.093 154 I CA 0.878 62.129 61.300 -0.082 0.000 1.380 154 I CB -0.228 37.527 38.000 -0.409 0.000 1.067 154 I HN 0.136 nan 8.210 nan 0.000 0.413 155 V N 0.437 120.352 119.914 0.000 0.000 2.343 155 V HA -0.231 3.868 4.120 -0.035 0.000 0.247 155 V C 2.408 178.612 176.094 0.182 0.000 1.051 155 V CA 1.474 63.806 62.300 0.054 0.000 1.036 155 V CB -0.359 31.450 31.823 -0.023 0.000 0.654 155 V HN 0.224 nan 8.190 nan 0.000 0.451 156 V N 0.324 120.312 119.914 0.123 0.000 2.237 156 V HA -0.257 3.842 4.120 -0.035 0.000 0.245 156 V C 2.753 178.936 176.094 0.148 0.000 1.046 156 V CA 2.054 64.423 62.300 0.115 0.000 1.007 156 V CB -1.261 30.601 31.823 0.066 0.000 0.638 156 V HN 0.553 nan 8.190 nan 0.000 0.445 157 A N -0.446 122.485 122.820 0.186 0.000 1.958 157 A HA -0.306 3.993 4.320 -0.035 0.000 0.221 157 A C 2.124 179.835 177.584 0.213 0.000 1.178 157 A CA 2.422 54.574 52.037 0.192 0.000 0.642 157 A CB -0.796 18.383 19.000 0.299 0.000 0.816 157 A HN 0.601 nan 8.150 nan 0.000 0.453 158 F N 0.243 120.291 119.950 0.162 0.000 2.113 158 F HA -0.062 4.444 4.527 -0.035 0.000 0.297 158 F C 1.813 177.654 175.800 0.067 0.000 1.103 158 F CA 1.741 59.826 58.000 0.142 0.000 1.248 158 F CB -0.218 38.862 39.000 0.134 0.000 0.999 158 F HN 0.129 nan 8.300 nan 0.000 0.475 159 L N 0.069 121.354 121.223 0.103 0.000 2.217 159 L HA -0.121 4.197 4.340 -0.035 0.000 0.211 159 L C 2.223 179.037 176.870 -0.094 0.000 1.107 159 L CA 1.235 56.052 54.840 -0.038 0.000 0.783 159 L CB -0.663 41.460 42.059 0.106 0.000 0.919 159 L HN 0.175 nan 8.230 nan 0.000 0.442 160 E N -0.228 119.944 120.200 -0.046 0.000 2.152 160 E HA -0.170 4.158 4.350 -0.035 0.000 0.192 160 E C 2.247 178.786 176.600 -0.102 0.000 0.983 160 E CA 0.527 56.894 56.400 -0.055 0.000 0.818 160 E CB 0.053 29.740 29.700 -0.023 0.000 0.758 160 E HN 0.312 nan 8.360 nan 0.000 0.467 161 R N 0.950 121.360 120.500 -0.149 0.000 2.115 161 R HA -0.126 4.192 4.340 -0.035 0.000 0.226 161 R C 2.142 178.327 176.300 -0.191 0.000 1.100 161 R CA 1.392 57.382 56.100 -0.182 0.000 0.980 161 R CB 0.132 30.295 30.300 -0.229 0.000 0.875 161 R HN 0.254 nan 8.270 nan 0.000 0.445 162 E N -0.549 119.497 120.200 -0.258 0.000 2.158 162 E HA -0.206 4.123 4.350 -0.035 0.000 0.191 162 E C 1.378 177.899 176.600 -0.132 0.000 0.982 162 E CA 0.712 56.980 56.400 -0.222 0.000 0.823 162 E CB -0.106 29.406 29.700 -0.312 0.000 0.766 162 E HN 0.206 nan 8.360 nan 0.000 0.468 163 Q N 0.304 120.036 119.800 -0.114 0.000 2.291 163 Q HA 0.105 4.424 4.340 -0.035 0.000 0.211 163 Q C -0.142 175.821 176.000 -0.062 0.000 0.925 163 Q CA -0.204 55.557 55.803 -0.070 0.000 0.949 163 Q CB 0.234 28.940 28.738 -0.053 0.000 1.015 163 Q HN 0.175 nan 8.270 nan 0.000 0.477 164 L N 1.552 122.731 121.223 -0.074 0.000 3.029 164 L HA 0.170 4.488 4.340 -0.035 0.000 0.231 164 L C 0.127 176.967 176.870 -0.051 0.000 1.327 164 L CA 0.444 55.246 54.840 -0.063 0.000 1.166 164 L CB -0.005 42.007 42.059 -0.078 0.000 1.532 164 L HN 0.252 nan 8.230 nan 0.000 0.473 165 E N -1.594 118.581 120.200 -0.042 0.000 2.673 165 E HA 0.492 4.820 4.350 -0.035 0.000 0.215 165 E C 0.512 177.096 176.600 -0.026 0.000 0.935 165 E CA 0.259 56.640 56.400 -0.032 0.000 1.341 165 E CB 0.819 30.500 29.700 -0.031 0.000 1.277 165 E HN 0.218 nan 8.360 nan 0.000 0.667 166 G N 0.000 108.784 108.800 -0.027 0.000 5.446 166 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 166 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 166 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 166 G HN 0.000 nan 8.290 nan 0.000 0.925