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 2r18_1_A DATA FIRST_RESID 92 DATA SEQUENCE TPEEAQREKD TRISKKMETM GIYFATPEWV ALNGHRGPSP GQLKYWQNTR DATA SEQUENCE EIPDPNEDYL DYVHAEKSRL ASEEQILRAA TSIYGAPGQA EPPQAFIDEV DATA SEQUENCE AKVYEINHGR GPNQEQMKDL LLTAMEMKH 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 92 T HA 0.000 nan 4.350 nan 0.000 0.228 92 T C 0.000 174.686 174.700 -0.023 0.000 1.109 92 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 92 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 93 P HA -0.051 nan 4.420 nan 0.000 0.226 93 P C 1.143 178.413 177.300 -0.050 0.000 1.153 93 P CA 1.095 64.171 63.100 -0.040 0.000 0.777 93 P CB 0.365 32.043 31.700 -0.038 0.000 0.794 94 E N 1.424 121.602 120.200 -0.036 0.000 2.046 94 E HA -0.214 4.136 4.350 0.000 0.000 0.190 94 E C 2.092 178.674 176.600 -0.031 0.000 0.982 94 E CA 1.421 57.802 56.400 -0.032 0.000 0.800 94 E CB -0.840 28.850 29.700 -0.017 0.000 0.756 94 E HN -0.008 nan 8.360 nan 0.000 0.449 95 E N 0.143 120.329 120.200 -0.024 0.000 2.152 95 E HA 0.052 4.402 4.350 0.000 0.000 0.192 95 E C 1.830 178.414 176.600 -0.026 0.000 0.983 95 E CA 1.360 57.749 56.400 -0.019 0.000 0.818 95 E CB -0.536 29.157 29.700 -0.013 0.000 0.758 95 E HN 0.368 nan 8.360 nan 0.000 0.467 96 A N -0.005 122.794 122.820 -0.035 0.000 2.067 96 A HA -0.152 4.168 4.320 0.000 0.000 0.219 96 A C 2.087 179.632 177.584 -0.065 0.000 1.158 96 A CA 1.536 53.548 52.037 -0.042 0.000 0.661 96 A CB -0.383 18.592 19.000 -0.042 0.000 0.801 96 A HN 0.237 nan 8.150 nan 0.000 0.452 97 Q N -0.390 119.358 119.800 -0.087 0.000 2.163 97 Q HA 0.045 4.385 4.340 0.000 0.000 0.198 97 Q C 2.141 178.098 176.000 -0.071 0.000 0.954 97 Q CA 1.397 57.111 55.803 -0.148 0.000 0.851 97 Q CB -0.206 28.409 28.738 -0.205 0.000 0.928 97 Q HN 0.636 nan 8.270 nan 0.000 0.459 98 R N -0.096 120.387 120.500 -0.028 0.000 2.090 98 R HA -0.089 4.251 4.340 0.000 0.000 0.228 98 R C 1.690 177.995 176.300 0.008 0.000 1.110 98 R CA 1.445 57.548 56.100 0.006 0.000 0.973 98 R CB 0.084 30.388 30.300 0.007 0.000 0.869 98 R HN 0.307 nan 8.270 nan 0.000 0.440 99 E N 0.293 120.490 120.200 -0.005 0.000 2.047 99 E HA -0.201 4.149 4.350 0.000 0.000 0.191 99 E C 1.909 178.510 176.600 0.002 0.000 0.987 99 E CA 1.102 57.500 56.400 -0.002 0.000 0.799 99 E CB -0.005 29.690 29.700 -0.008 0.000 0.752 99 E HN 0.213 nan 8.360 nan 0.000 0.449 100 K N 0.975 121.372 120.400 -0.006 0.000 2.032 100 K HA -0.234 4.086 4.320 0.000 0.000 0.209 100 K C 1.490 178.112 176.600 0.036 0.000 1.048 100 K CA 1.894 58.184 56.287 0.004 0.000 0.927 100 K CB -0.029 32.459 32.500 -0.021 0.000 0.712 100 K HN 0.017 nan 8.250 nan 0.000 0.441 101 D N 0.006 120.443 120.400 0.061 0.000 2.123 101 D HA -0.125 4.516 4.640 0.000 0.000 0.196 101 D C 1.851 178.186 176.300 0.058 0.000 0.992 101 D CA 1.525 55.583 54.000 0.096 0.000 0.833 101 D CB -0.488 40.390 40.800 0.130 0.000 0.954 101 D HN 0.305 nan 8.370 nan 0.000 0.455 102 T N 0.567 115.144 114.554 0.038 0.000 2.777 102 T HA -0.132 4.218 4.350 0.000 0.000 0.266 102 T C 1.940 176.646 174.700 0.010 0.000 1.040 102 T CA 0.838 62.950 62.100 0.021 0.000 1.141 102 T CB 0.101 68.978 68.868 0.015 0.000 0.868 102 T HN 0.131 nan 8.240 nan 0.000 0.444 103 R N 0.512 121.018 120.500 0.010 0.000 2.070 103 R HA -0.000 4.340 4.340 0.000 0.000 0.233 103 R C 2.414 178.713 176.300 -0.002 0.000 1.137 103 R CA 1.348 57.449 56.100 0.002 0.000 0.945 103 R CB -0.411 29.891 30.300 0.003 0.000 0.845 103 R HN 0.366 nan 8.270 nan 0.000 0.430 104 I N 0.150 120.727 120.570 0.011 0.000 2.226 104 I HA -0.279 3.891 4.170 0.000 0.000 0.245 104 I C 2.615 178.719 176.117 -0.022 0.000 1.100 104 I CA 1.376 62.681 61.300 0.007 0.000 1.374 104 I CB -0.331 37.695 38.000 0.042 0.000 1.057 104 I HN 0.259 nan 8.210 nan 0.000 0.413 105 S N 0.658 116.350 115.700 -0.013 0.000 2.356 105 S HA -0.222 4.248 4.470 0.000 0.000 0.223 105 S C 2.127 176.681 174.600 -0.076 0.000 1.032 105 S CA 1.462 59.632 58.200 -0.050 0.000 1.005 105 S CB -0.136 63.057 63.200 -0.012 0.000 0.867 105 S HN 0.282 nan 8.310 nan 0.000 0.449 106 K N 0.727 121.100 120.400 -0.045 0.000 2.063 106 K HA -0.152 4.168 4.320 0.000 0.000 0.208 106 K C 2.372 178.934 176.600 -0.064 0.000 1.048 106 K CA 1.535 57.794 56.287 -0.045 0.000 0.928 106 K CB -0.236 32.249 32.500 -0.025 0.000 0.713 106 K HN 0.361 nan 8.250 nan 0.000 0.442 107 K N 0.241 120.604 120.400 -0.062 0.000 2.032 107 K HA -0.151 4.169 4.320 0.000 0.000 0.209 107 K C 2.128 178.659 176.600 -0.115 0.000 1.048 107 K CA 1.438 57.683 56.287 -0.070 0.000 0.927 107 K CB 0.061 32.530 32.500 -0.051 0.000 0.712 107 K HN 0.023 nan 8.250 nan 0.000 0.441 108 M N 0.655 120.158 119.600 -0.161 0.000 2.132 108 M HA -0.122 4.358 4.480 0.000 0.000 0.263 108 M C 1.772 177.880 176.300 -0.319 0.000 1.065 108 M CA 1.641 56.781 55.300 -0.268 0.000 1.122 108 M CB -0.788 31.586 32.600 -0.377 0.000 1.365 108 M HN 0.207 nan 8.290 nan 0.000 0.411 109 E N -0.627 119.422 120.200 -0.252 0.000 2.152 109 E HA -0.111 4.239 4.350 0.000 0.000 0.192 109 E C 1.956 178.466 176.600 -0.151 0.000 0.983 109 E CA 1.153 57.423 56.400 -0.217 0.000 0.818 109 E CB -0.038 29.607 29.700 -0.093 0.000 0.758 109 E HN 0.380 nan 8.360 nan 0.000 0.467 110 T N 0.384 114.872 114.554 -0.110 0.000 2.803 110 T HA -0.140 4.210 4.350 0.000 0.000 0.269 110 T C 1.577 176.218 174.700 -0.098 0.000 1.052 110 T CA 1.095 63.151 62.100 -0.073 0.000 1.136 110 T CB -0.051 68.785 68.868 -0.055 0.000 0.864 110 T HN 0.104 nan 8.240 nan 0.000 0.467 111 M N -0.275 119.235 119.600 -0.150 0.000 2.618 111 M HA 0.201 4.681 4.480 0.000 0.000 0.240 111 M C 1.496 177.655 176.300 -0.235 0.000 1.123 111 M CA 0.612 55.819 55.300 -0.155 0.000 1.060 111 M CB 0.364 32.876 32.600 -0.148 0.000 1.535 111 M HN 0.451 nan 8.290 nan 0.000 0.507 112 G N 1.674 110.236 108.800 -0.397 0.000 2.137 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 112 G C 0.022 174.283 174.900 -1.066 0.000 1.002 112 G CA -0.376 44.228 45.100 -0.827 0.000 0.702 112 G HN 0.494 nan 8.290 nan 0.000 0.515 113 I N 1.356 121.433 120.570 -0.823 0.000 2.224 113 I HA 0.285 4.455 4.170 0.000 0.000 0.293 113 I C 1.322 176.787 176.117 -1.087 0.000 1.155 113 I CA -0.843 59.839 61.300 -1.030 0.000 1.297 113 I CB -0.010 37.481 38.000 -0.848 0.000 1.487 113 I HN 0.108 nan 8.210 nan 0.000 0.564 114 Y N 3.758 123.646 120.300 -0.688 0.000 2.457 114 Y HA -0.161 4.389 4.550 0.000 0.000 0.292 114 Y C 2.108 177.741 175.900 -0.445 0.000 1.125 114 Y CA 0.609 58.478 58.100 -0.386 0.000 1.254 114 Y CB -0.597 37.815 38.460 -0.079 0.000 1.012 114 Y HN 0.630 nan 8.280 nan 0.000 0.555 115 F N -0.002 119.622 119.950 -0.543 0.000 2.293 115 F HA 0.168 4.695 4.527 -0.000 0.000 0.300 115 F C 1.555 177.029 175.800 -0.543 0.000 1.086 115 F CA 0.110 57.795 58.000 -0.524 0.000 1.375 115 F CB -0.925 37.623 39.000 -0.754 0.000 1.045 115 F HN -0.110 nan 8.300 nan 0.000 0.516 116 A N 2.341 124.353 122.820 -1.348 0.000 3.048 116 A HA 0.297 4.617 4.320 0.000 0.000 0.264 116 A C 0.776 178.193 177.584 -0.280 0.000 1.796 116 A CA 0.223 51.722 52.037 -0.895 0.000 1.445 116 A CB -1.962 16.397 19.000 -1.069 0.000 1.074 116 A HN 0.493 nan 8.150 nan 0.000 0.621 117 T N -1.803 112.722 114.554 -0.048 0.000 2.766 117 T HA 0.325 4.675 4.350 0.000 0.000 0.295 117 T C -1.663 173.100 174.700 0.104 0.000 1.024 117 T CA -1.296 60.828 62.100 0.040 0.000 1.018 117 T CB 0.517 69.441 68.868 0.093 0.000 1.002 117 T HN 0.160 nan 8.240 nan 0.000 0.532 118 P HA -0.045 nan 4.420 nan 0.000 0.218 118 P C 1.153 178.515 177.300 0.102 0.000 1.148 118 P CA 0.987 64.138 63.100 0.084 0.000 0.822 118 P CB 0.047 31.782 31.700 0.057 0.000 0.784 119 E N -1.706 118.557 120.200 0.105 0.000 2.046 119 E HA -0.163 4.187 4.350 0.000 0.000 0.190 119 E C 1.769 178.426 176.600 0.096 0.000 0.982 119 E CA 0.899 57.349 56.400 0.085 0.000 0.800 119 E CB -1.103 28.645 29.700 0.080 0.000 0.756 119 E HN 0.274 nan 8.360 nan 0.000 0.449 120 W N 0.776 122.087 121.300 0.019 0.000 2.321 120 W HA -0.258 4.402 4.660 0.000 0.000 0.306 120 W C 1.923 178.452 176.519 0.016 0.000 1.217 120 W CA 1.583 58.954 57.345 0.043 0.000 1.257 120 W CB -0.189 29.333 29.460 0.103 0.000 1.145 120 W HN -0.115 nan 8.180 nan 0.000 0.509 121 V N 0.950 121.046 119.914 0.303 0.000 2.343 121 V HA -0.304 3.816 4.120 0.000 0.000 0.247 121 V C 2.482 178.513 176.094 -0.104 0.000 1.051 121 V CA 2.024 64.418 62.300 0.158 0.000 1.036 121 V CB -1.704 30.236 31.823 0.195 0.000 0.654 121 V HN 0.344 nan 8.190 nan 0.000 0.451 122 A N -0.005 122.756 122.820 -0.097 0.000 1.865 122 A HA -0.207 4.113 4.320 0.000 0.000 0.217 122 A C 2.193 179.499 177.584 -0.463 0.000 1.191 122 A CA 2.021 53.886 52.037 -0.288 0.000 0.623 122 A CB -0.667 18.303 19.000 -0.051 0.000 0.826 122 A HN 0.503 nan 8.150 nan 0.000 0.444 123 L N -0.667 120.350 121.223 -0.344 0.000 2.191 123 L HA -0.148 4.192 4.340 0.000 0.000 0.212 123 L C 1.851 178.436 176.870 -0.475 0.000 1.103 123 L CA 1.302 55.917 54.840 -0.375 0.000 0.769 123 L CB -0.469 41.377 42.059 -0.353 0.000 0.908 123 L HN 0.427 nan 8.230 nan 0.000 0.438 124 N N 0.272 118.611 118.700 -0.603 0.000 2.362 124 N HA 0.069 4.809 4.740 0.000 0.000 0.211 124 N C 0.903 176.221 175.510 -0.321 0.000 1.170 124 N CA 0.678 53.392 53.050 -0.560 0.000 0.828 124 N CB 0.171 38.152 38.487 -0.843 0.000 1.034 124 N HN 0.254 nan 8.380 nan 0.000 0.475 125 G N 1.124 109.705 108.800 -0.365 0.000 2.176 125 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 125 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 125 G C -0.291 174.509 174.900 -0.166 0.000 1.024 125 G CA 0.199 45.137 45.100 -0.269 0.000 0.755 125 G HN 0.655 nan 8.290 nan 0.000 0.507 126 H N -2.320 116.723 119.070 -0.045 0.000 2.839 126 H HA -0.187 4.369 4.556 0.000 0.000 0.298 126 H C 0.920 176.256 175.328 0.014 0.000 1.224 126 H CA 1.918 57.960 56.048 -0.010 0.000 1.144 126 H CB -1.631 28.125 29.762 -0.010 0.000 1.372 126 H HN 1.323 nan 8.280 nan 0.000 0.408 127 R N -0.896 119.649 120.500 0.076 0.000 2.808 127 R HA 0.708 5.048 4.340 0.000 0.000 0.272 127 R C 0.392 176.788 176.300 0.161 0.000 0.995 127 R CA -0.398 55.761 56.100 0.099 0.000 0.917 127 R CB 1.132 31.478 30.300 0.077 0.000 1.217 127 R HN 0.081 nan 8.270 nan 0.000 0.471 128 G N 1.051 109.945 108.800 0.158 0.000 2.651 128 G HA2 0.359 4.319 3.960 0.000 0.000 0.260 128 G HA3 0.359 4.319 3.960 0.000 0.000 0.260 128 G C -2.116 172.964 174.900 0.301 0.000 1.216 128 G CA -1.440 43.779 45.100 0.198 0.000 0.913 128 G HN 0.573 nan 8.290 nan 0.000 0.535 129 P HA 0.125 nan 4.420 nan 0.000 0.268 129 P C 0.414 177.867 177.300 0.254 0.000 1.205 129 P CA -0.214 63.129 63.100 0.406 0.000 0.771 129 P CB 1.045 32.926 31.700 0.301 0.000 0.858 130 S N 3.020 118.878 115.700 0.263 0.000 2.608 130 S HA 0.204 4.674 4.470 0.000 0.000 0.261 130 S C -1.551 173.151 174.600 0.170 0.000 1.314 130 S CA -0.850 57.460 58.200 0.184 0.000 0.992 130 S CB -0.553 62.752 63.200 0.176 0.000 0.935 130 S HN 0.257 nan 8.310 nan 0.000 0.564 131 P HA -0.017 nan 4.420 nan 0.000 0.216 131 P C 1.714 179.102 177.300 0.145 0.000 1.153 131 P CA 1.786 64.954 63.100 0.113 0.000 0.858 131 P CB -0.564 31.182 31.700 0.077 0.000 0.789 132 G N -0.462 108.448 108.800 0.184 0.000 2.402 132 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 132 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 132 G C 1.556 176.595 174.900 0.231 0.000 1.162 132 G CA 0.589 45.841 45.100 0.254 0.000 0.777 132 G HN 0.300 nan 8.290 nan 0.000 0.539 133 Q N -0.353 119.594 119.800 0.246 0.000 2.084 133 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 133 Q C 2.630 178.662 176.000 0.054 0.000 0.978 133 Q CA 0.869 56.762 55.803 0.150 0.000 0.844 133 Q CB -0.249 28.679 28.738 0.317 0.000 0.898 133 Q HN 0.414 nan 8.270 nan 0.000 0.426 134 L N 0.454 121.776 121.223 0.164 0.000 2.017 134 L HA -0.220 4.120 4.340 0.000 0.000 0.208 134 L C 2.385 179.374 176.870 0.199 0.000 1.073 134 L CA 1.075 56.052 54.840 0.227 0.000 0.745 134 L CB -0.184 41.989 42.059 0.190 0.000 0.894 134 L HN 0.121 nan 8.230 nan 0.000 0.432 135 K N -0.994 119.481 120.400 0.125 0.000 2.103 135 K HA -0.182 4.139 4.320 0.000 0.000 0.204 135 K C 1.976 178.556 176.600 -0.033 0.000 1.052 135 K CA 1.147 57.487 56.287 0.088 0.000 0.945 135 K CB -0.428 32.158 32.500 0.144 0.000 0.722 135 K HN 0.243 nan 8.250 nan 0.000 0.443 136 Y N 0.127 120.216 120.300 -0.351 0.000 2.097 136 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 136 Y C 2.329 177.917 175.900 -0.521 0.000 1.152 136 Y CA 2.116 59.697 58.100 -0.864 0.000 1.136 136 Y CB -0.574 37.075 38.460 -1.351 0.000 0.975 136 Y HN 0.205 nan 8.280 nan 0.000 0.498 137 W N 1.511 122.504 121.300 -0.512 0.000 2.354 137 W HA -0.243 4.417 4.660 0.000 0.000 0.315 137 W C 2.655 178.989 176.519 -0.309 0.000 1.206 137 W CA 2.458 59.520 57.345 -0.471 0.000 1.290 137 W CB -0.963 28.260 29.460 -0.395 0.000 1.152 137 W HN 0.298 nan 8.180 nan 0.000 0.489 138 Q N 0.054 119.677 119.800 -0.295 0.000 2.096 138 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 138 Q C 1.656 177.391 176.000 -0.442 0.000 0.993 138 Q CA 2.284 57.803 55.803 -0.473 0.000 0.862 138 Q CB -0.445 28.222 28.738 -0.119 0.000 0.915 138 Q HN 0.282 nan 8.270 nan 0.000 0.416 139 N N -1.089 117.414 118.700 -0.328 0.000 2.424 139 N HA -0.042 4.698 4.740 0.000 0.000 0.178 139 N C 1.290 176.624 175.510 -0.294 0.000 1.060 139 N CA 1.505 54.419 53.050 -0.227 0.000 0.901 139 N CB 0.338 38.799 38.487 -0.044 0.000 0.979 139 N HN 0.481 nan 8.380 nan 0.000 0.451 140 T N -3.836 110.417 114.554 -0.501 0.000 2.964 140 T HA 0.262 4.612 4.350 0.000 0.000 0.249 140 T C 0.699 175.135 174.700 -0.440 0.000 1.000 140 T CA -0.200 61.609 62.100 -0.484 0.000 0.992 140 T CB 0.558 68.970 68.868 -0.760 0.000 1.087 140 T HN -0.146 nan 8.240 nan 0.000 0.489 141 R N 1.704 121.858 120.500 -0.577 0.000 3.525 141 R HA -0.113 4.227 4.340 0.000 0.000 0.276 141 R C -0.980 175.204 176.300 -0.193 0.000 1.116 141 R CA 0.673 56.474 56.100 -0.497 0.000 0.745 141 R CB -2.352 27.732 30.300 -0.360 0.000 1.185 141 R HN 0.755 nan 8.270 nan 0.000 0.454 142 E N -0.354 119.715 120.200 -0.219 0.000 2.207 142 E HA 0.380 4.730 4.350 0.000 0.000 0.270 142 E C -0.008 176.648 176.600 0.092 0.000 0.927 142 E CA -1.098 55.281 56.400 -0.036 0.000 0.799 142 E CB 1.386 31.051 29.700 -0.059 0.000 1.172 142 E HN 0.121 nan 8.360 nan 0.000 0.404 143 I N 3.940 124.587 120.570 0.127 0.000 2.587 143 I HA 0.037 4.207 4.170 0.000 0.000 0.284 143 I C -2.039 174.116 176.117 0.063 0.000 1.134 143 I CA -1.466 59.852 61.300 0.030 0.000 1.410 143 I CB -0.050 38.026 38.000 0.125 0.000 1.392 143 I HN 0.173 nan 8.210 nan 0.000 0.545 144 P HA 0.022 nan 4.420 nan 0.000 0.271 144 P C -0.658 176.859 177.300 0.361 0.000 1.216 144 P CA -0.319 62.799 63.100 0.030 0.000 0.776 144 P CB 0.439 32.010 31.700 -0.216 0.000 0.881 145 D N 3.982 124.599 120.400 0.362 0.000 2.417 145 D HA 0.031 4.671 4.640 0.000 0.000 0.250 145 D C -1.500 174.908 176.300 0.180 0.000 1.166 145 D CA -1.867 52.263 54.000 0.216 0.000 0.881 145 D CB 0.509 41.353 40.800 0.072 0.000 1.164 145 D HN 0.133 nan 8.370 nan 0.000 0.467 146 P HA -0.071 nan 4.420 nan 0.000 0.219 146 P C 0.083 177.263 177.300 -0.201 0.000 1.146 146 P CA 1.103 63.987 63.100 -0.359 0.000 0.808 146 P CB 0.187 31.484 31.700 -0.671 0.000 0.779 147 N N -0.898 117.720 118.700 -0.136 0.000 2.279 147 N HA 0.088 4.829 4.740 0.000 0.000 0.226 147 N C 0.071 175.498 175.510 -0.139 0.000 1.126 147 N CA -0.094 52.882 53.050 -0.124 0.000 0.846 147 N CB 0.321 38.741 38.487 -0.112 0.000 1.050 147 N HN 0.157 nan 8.380 nan 0.000 0.502 148 E N -0.154 119.945 120.200 -0.168 0.000 2.312 148 E HA 0.116 4.466 4.350 0.000 0.000 0.267 148 E C -0.614 175.800 176.600 -0.310 0.000 0.894 148 E CA -0.571 55.606 56.400 -0.373 0.000 0.773 148 E CB 1.064 30.319 29.700 -0.742 0.000 1.241 148 E HN 0.158 nan 8.360 nan 0.000 0.432 149 D N 1.429 121.633 120.400 -0.327 0.000 2.422 149 D HA -0.014 4.626 4.640 0.000 0.000 0.218 149 D C -0.412 175.938 176.300 0.085 0.000 1.047 149 D CA -0.095 53.871 54.000 -0.057 0.000 0.885 149 D CB -0.248 40.533 40.800 -0.031 0.000 1.035 149 D HN 0.526 nan 8.370 nan 0.000 0.502 150 Y N 0.353 120.669 120.300 0.026 0.000 3.027 150 Y HA -0.181 4.369 4.550 -0.000 0.000 0.195 150 Y C 0.740 176.753 175.900 0.187 0.000 1.381 150 Y CA -0.367 57.800 58.100 0.112 0.000 1.015 150 Y CB -2.116 36.384 38.460 0.066 0.000 1.329 150 Y HN -0.004 nan 8.280 nan 0.000 0.462 151 L N 0.259 121.598 121.223 0.194 0.000 2.265 151 L HA -0.172 4.169 4.340 0.000 0.000 0.215 151 L C 1.731 178.697 176.870 0.160 0.000 1.117 151 L CA 2.202 57.138 54.840 0.160 0.000 0.782 151 L CB -0.308 41.803 42.059 0.087 0.000 0.914 151 L HN 0.470 nan 8.230 nan 0.000 0.441 152 D N -2.575 117.912 120.400 0.145 0.000 2.323 152 D HA -0.153 4.487 4.640 0.000 0.000 0.209 152 D C 1.381 177.631 176.300 -0.083 0.000 0.973 152 D CA 0.812 54.809 54.000 -0.005 0.000 0.874 152 D CB -0.237 40.489 40.800 -0.123 0.000 0.930 152 D HN 0.327 nan 8.370 nan 0.000 0.521 153 Y N 0.081 120.481 120.300 0.167 0.000 2.457 153 Y HA 0.184 4.735 4.550 0.001 0.000 0.263 153 Y C 1.907 177.868 175.900 0.101 0.000 1.164 153 Y CA -0.167 58.019 58.100 0.143 0.000 1.274 153 Y CB 0.484 39.056 38.460 0.187 0.000 1.097 153 Y HN -0.121 nan 8.280 nan 0.000 0.523 154 V N -1.030 119.016 119.914 0.220 0.000 2.591 154 V HA -0.188 3.932 4.120 0.000 0.000 0.249 154 V C 1.083 177.123 176.094 -0.090 0.000 1.053 154 V CA 1.614 63.975 62.300 0.102 0.000 1.068 154 V CB -0.284 31.636 31.823 0.162 0.000 0.689 154 V HN 0.461 nan 8.190 nan 0.000 0.462 155 H N -0.694 118.417 119.070 0.068 0.000 2.575 155 H HA 0.581 5.137 4.556 -0.000 0.000 0.256 155 H C 0.238 175.574 175.328 0.013 0.000 1.162 155 H CA 0.333 56.403 56.048 0.037 0.000 0.969 155 H CB 0.784 30.562 29.762 0.026 0.000 1.796 155 H HN 0.410 nan 8.280 nan 0.000 0.607 156 A N 1.097 123.957 122.820 0.067 0.000 2.292 156 A HA 0.436 4.756 4.320 0.000 0.000 0.319 156 A C -0.131 177.470 177.584 0.029 0.000 1.206 156 A CA -0.429 51.620 52.037 0.020 0.000 0.835 156 A CB 1.053 20.019 19.000 -0.057 0.000 1.164 156 A HN 0.240 nan 8.150 nan 0.000 0.505 157 E N 1.774 121.986 120.200 0.020 0.000 3.374 157 E HA 0.203 4.553 4.350 0.000 0.000 0.223 157 E C 0.369 176.972 176.600 0.006 0.000 1.210 157 E CA -0.207 56.203 56.400 0.016 0.000 0.987 157 E CB 0.420 30.129 29.700 0.016 0.000 1.322 157 E HN 0.636 nan 8.360 nan 0.000 0.404 158 K N 0.187 120.588 120.400 0.002 0.000 2.467 158 K HA 0.164 4.484 4.320 0.000 0.000 0.231 158 K C 0.629 177.227 176.600 -0.002 0.000 1.065 158 K CA 0.905 57.185 56.287 -0.011 0.000 1.004 158 K CB 0.009 32.490 32.500 -0.031 0.000 1.309 158 K HN 0.233 nan 8.250 nan 0.000 0.462 159 S N -0.115 115.584 115.700 -0.000 0.000 2.929 159 S HA -0.191 4.279 4.470 0.000 0.000 0.271 159 S C 0.041 174.636 174.600 -0.008 0.000 1.295 159 S CA 1.226 59.424 58.200 -0.004 0.000 1.277 159 S CB -1.119 62.084 63.200 0.005 0.000 1.557 159 S HN 0.550 nan 8.310 nan 0.000 0.666 160 R N 0.856 121.360 120.500 0.006 0.000 2.442 160 R HA 0.599 4.939 4.340 0.000 0.000 0.291 160 R C -0.415 175.904 176.300 0.032 0.000 1.069 160 R CA 0.352 56.466 56.100 0.022 0.000 1.022 160 R CB 0.258 30.580 30.300 0.037 0.000 0.976 160 R HN 0.469 nan 8.270 nan 0.000 0.443 161 L N 2.508 123.745 121.223 0.023 0.000 2.465 161 L HA 0.641 4.981 4.340 0.000 0.000 0.257 161 L C -1.156 175.712 176.870 -0.004 0.000 0.988 161 L CA -1.130 53.717 54.840 0.011 0.000 0.827 161 L CB 2.334 44.362 42.059 -0.051 0.000 1.397 161 L HN 0.721 nan 8.230 nan 0.000 0.410 162 A N 0.961 123.752 122.820 -0.049 0.000 2.330 162 A HA 0.748 5.068 4.320 0.000 0.000 0.313 162 A C -0.117 177.356 177.584 -0.184 0.000 1.124 162 A CA -0.451 51.479 52.037 -0.177 0.000 0.774 162 A CB 1.519 20.214 19.000 -0.508 0.000 1.198 162 A HN 0.713 nan 8.150 nan 0.000 0.465 163 S N 1.508 117.119 115.700 -0.148 0.000 2.617 163 S HA 0.190 4.660 4.470 0.000 0.000 0.259 163 S C 0.609 175.115 174.600 -0.156 0.000 1.301 163 S CA 0.101 58.230 58.200 -0.117 0.000 0.984 163 S CB 0.432 63.590 63.200 -0.070 0.000 0.954 163 S HN 0.690 nan 8.310 nan 0.000 0.572 164 E N 0.267 120.400 120.200 -0.112 0.000 2.274 164 E HA -0.116 4.234 4.350 0.000 0.000 0.194 164 E C 1.670 178.211 176.600 -0.097 0.000 0.996 164 E CA 0.910 57.244 56.400 -0.111 0.000 0.840 164 E CB -0.100 29.555 29.700 -0.076 0.000 0.772 164 E HN 0.663 nan 8.360 nan 0.000 0.491 165 E N 1.028 121.182 120.200 -0.078 0.000 2.028 165 E HA -0.193 4.157 4.350 0.000 0.000 0.191 165 E C 1.956 178.511 176.600 -0.074 0.000 0.988 165 E CA 0.918 57.283 56.400 -0.058 0.000 0.799 165 E CB -0.112 29.565 29.700 -0.038 0.000 0.755 165 E HN 0.167 nan 8.360 nan 0.000 0.447 166 Q N 0.240 119.976 119.800 -0.108 0.000 2.061 166 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 166 Q C 2.188 178.075 176.000 -0.189 0.000 0.984 166 Q CA 1.438 57.164 55.803 -0.129 0.000 0.846 166 Q CB -0.160 28.484 28.738 -0.157 0.000 0.902 166 Q HN 0.321 nan 8.270 nan 0.000 0.421 167 I N 0.564 120.950 120.570 -0.308 0.000 2.208 167 I HA -0.303 3.867 4.170 0.000 0.000 0.245 167 I C 2.374 178.432 176.117 -0.099 0.000 1.097 167 I CA 0.731 61.844 61.300 -0.312 0.000 1.363 167 I CB -0.259 37.541 38.000 -0.333 0.000 1.051 167 I HN 0.288 nan 8.210 nan 0.000 0.413 168 L N 1.239 122.419 121.223 -0.071 0.000 2.141 168 L HA -0.175 4.165 4.340 0.000 0.000 0.209 168 L C 2.875 179.760 176.870 0.024 0.000 1.094 168 L CA 2.113 56.945 54.840 -0.013 0.000 0.763 168 L CB -0.743 41.304 42.059 -0.020 0.000 0.908 168 L HN 0.147 nan 8.230 nan 0.000 0.437 169 R N -0.216 120.291 120.500 0.012 0.000 2.090 169 R HA 0.153 4.493 4.340 0.000 0.000 0.228 169 R C 2.262 178.608 176.300 0.076 0.000 1.110 169 R CA 1.431 57.554 56.100 0.038 0.000 0.973 169 R CB -1.800 28.513 30.300 0.022 0.000 0.869 169 R HN 0.622 nan 8.270 nan 0.000 0.440 170 A N 0.911 123.783 122.820 0.086 0.000 1.902 170 A HA 0.247 4.567 4.320 0.000 0.000 0.217 170 A C 2.804 180.504 177.584 0.192 0.000 1.181 170 A CA 1.877 54.004 52.037 0.150 0.000 0.623 170 A CB -0.834 18.305 19.000 0.232 0.000 0.818 170 A HN 0.899 nan 8.150 nan 0.000 0.443 171 A N -1.103 121.831 122.820 0.190 0.000 1.930 171 A HA -0.054 4.267 4.320 0.000 0.000 0.217 171 A C 2.287 180.106 177.584 0.392 0.000 1.175 171 A CA 2.220 54.462 52.037 0.342 0.000 0.627 171 A CB -1.143 17.989 19.000 0.219 0.000 0.815 171 A HN 0.428 nan 8.150 nan 0.000 0.443 172 T N -0.357 114.326 114.554 0.214 0.000 2.777 172 T HA -0.130 4.220 4.350 0.000 0.000 0.266 172 T C 2.335 177.132 174.700 0.161 0.000 1.040 172 T CA 1.752 63.952 62.100 0.167 0.000 1.141 172 T CB -0.344 68.583 68.868 0.098 0.000 0.868 172 T HN 0.661 nan 8.240 nan 0.000 0.444 173 S N 1.120 116.905 115.700 0.143 0.000 2.370 173 S HA -0.085 4.385 4.470 0.000 0.000 0.226 173 S C 2.071 176.748 174.600 0.128 0.000 1.033 173 S CA 1.063 59.332 58.200 0.114 0.000 1.011 173 S CB -0.574 62.685 63.200 0.099 0.000 0.852 173 S HN 0.507 nan 8.310 nan 0.000 0.457 174 I N -0.404 120.285 120.570 0.199 0.000 2.286 174 I HA -0.052 4.118 4.170 0.000 0.000 0.245 174 I C 2.383 178.578 176.117 0.130 0.000 1.104 174 I CA 1.379 62.808 61.300 0.214 0.000 1.397 174 I CB -0.470 37.746 38.000 0.360 0.000 1.072 174 I HN 0.333 nan 8.210 nan 0.000 0.417 175 Y N 1.994 122.256 120.300 -0.063 0.000 2.163 175 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 175 Y C 1.748 177.541 175.900 -0.178 0.000 1.136 175 Y CA 1.064 58.953 58.100 -0.350 0.000 1.147 175 Y CB -0.512 37.661 38.460 -0.479 0.000 0.987 175 Y HN 0.237 nan 8.280 nan 0.000 0.509 176 G N 0.574 109.376 108.800 0.003 0.000 2.359 176 G HA2 -0.104 3.856 3.960 0.000 0.000 0.298 176 G HA3 -0.104 3.856 3.960 0.000 0.000 0.298 176 G C -0.082 174.770 174.900 -0.079 0.000 1.030 176 G CA 0.121 45.196 45.100 -0.041 0.000 1.149 176 G HN 0.792 nan 8.290 nan 0.000 0.512 177 A N 1.019 123.863 122.820 0.041 0.000 2.327 177 A HA 0.819 5.139 4.320 0.000 0.000 0.283 177 A C -1.219 176.383 177.584 0.029 0.000 1.127 177 A CA -1.329 50.736 52.037 0.046 0.000 0.810 177 A CB 0.655 19.775 19.000 0.200 0.000 1.066 177 A HN 0.302 nan 8.150 nan 0.000 0.492 178 P HA 0.181 nan 4.420 nan 0.000 0.266 178 P C 1.108 178.419 177.300 0.019 0.000 1.193 178 P CA 1.755 64.859 63.100 0.008 0.000 0.770 178 P CB 0.449 32.150 31.700 0.001 0.000 0.836 179 G N 1.771 110.580 108.800 0.014 0.000 2.200 179 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 179 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 179 G C 0.627 175.541 174.900 0.023 0.000 0.993 179 G CA 0.766 45.875 45.100 0.016 0.000 0.701 179 G HN 0.582 nan 8.290 nan 0.000 0.524 180 Q N -2.524 117.294 119.800 0.030 0.000 2.461 180 Q HA -0.135 4.205 4.340 0.000 0.000 0.273 180 Q C 1.094 177.121 176.000 0.046 0.000 1.163 180 Q CA 1.900 57.728 55.803 0.041 0.000 0.929 180 Q CB -1.853 26.906 28.738 0.035 0.000 1.334 180 Q HN 2.216 nan 8.270 nan 0.000 0.499 181 A N 0.261 123.109 122.820 0.047 0.000 2.466 181 A HA 0.224 4.544 4.320 0.000 0.000 0.238 181 A C 0.295 177.902 177.584 0.038 0.000 1.074 181 A CA 0.140 52.200 52.037 0.038 0.000 0.774 181 A CB 0.268 19.290 19.000 0.036 0.000 1.015 181 A HN 0.406 nan 8.150 nan 0.000 0.498 182 E N 1.406 121.612 120.200 0.010 0.000 2.502 182 E HA 0.099 4.449 4.350 0.000 0.000 0.261 182 E C -2.013 174.534 176.600 -0.089 0.000 0.974 182 E CA -0.834 55.555 56.400 -0.019 0.000 0.936 182 E CB -0.127 29.560 29.700 -0.021 0.000 0.926 182 E HN 0.429 nan 8.360 nan 0.000 0.459 183 P HA 0.100 nan 4.420 nan 0.000 0.272 183 P C -2.484 174.609 177.300 -0.345 0.000 1.240 183 P CA -1.063 61.681 63.100 -0.592 0.000 0.791 183 P CB -0.201 31.171 31.700 -0.547 0.000 0.978 184 P HA 0.009 nan 4.420 nan 0.000 0.268 184 P C 0.700 177.966 177.300 -0.057 0.000 1.208 184 P CA -0.005 63.013 63.100 -0.137 0.000 0.777 184 P CB 0.434 32.087 31.700 -0.078 0.000 0.875 185 Q N 2.699 122.484 119.800 -0.026 0.000 2.124 185 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 185 Q C 1.935 177.938 176.000 0.004 0.000 0.977 185 Q CA 2.261 58.056 55.803 -0.013 0.000 0.850 185 Q CB -1.210 27.520 28.738 -0.014 0.000 0.901 185 Q HN 0.516 nan 8.270 nan 0.000 0.429 186 A N -0.555 122.280 122.820 0.025 0.000 1.978 186 A HA -0.178 4.142 4.320 0.000 0.000 0.220 186 A C 1.950 179.578 177.584 0.073 0.000 1.170 186 A CA 1.503 53.566 52.037 0.044 0.000 0.636 186 A CB -0.898 18.138 19.000 0.061 0.000 0.810 186 A HN 0.565 nan 8.150 nan 0.000 0.448 187 F N 0.467 120.384 119.950 -0.055 0.000 2.149 187 F HA -0.008 4.519 4.527 -0.000 0.000 0.294 187 F C 1.920 177.699 175.800 -0.034 0.000 1.095 187 F CA 1.355 59.330 58.000 -0.041 0.000 1.276 187 F CB -0.191 38.744 39.000 -0.108 0.000 1.023 187 F HN 0.159 nan 8.300 nan 0.000 0.480 188 I N 0.262 120.801 120.570 -0.053 0.000 2.335 188 I HA -0.294 3.876 4.170 0.000 0.000 0.251 188 I C 1.780 177.811 176.117 -0.144 0.000 1.129 188 I CA 1.317 62.548 61.300 -0.116 0.000 1.402 188 I CB -0.644 37.335 38.000 -0.036 0.000 1.069 188 I HN 0.118 nan 8.210 nan 0.000 0.424 189 D N 0.730 121.067 120.400 -0.105 0.000 2.144 189 D HA -0.137 4.503 4.640 0.000 0.000 0.200 189 D C 2.167 178.401 176.300 -0.109 0.000 0.978 189 D CA 0.971 54.920 54.000 -0.084 0.000 0.833 189 D CB -0.141 40.631 40.800 -0.047 0.000 0.961 189 D HN 0.321 nan 8.370 nan 0.000 0.470 190 E N 0.503 120.601 120.200 -0.170 0.000 2.106 190 E HA -0.077 4.273 4.350 0.000 0.000 0.192 190 E C 2.449 178.926 176.600 -0.206 0.000 0.984 190 E CA 0.269 56.563 56.400 -0.178 0.000 0.806 190 E CB -0.160 29.427 29.700 -0.189 0.000 0.750 190 E HN 0.158 nan 8.360 nan 0.000 0.458 191 V N 1.767 121.490 119.914 -0.319 0.000 2.295 191 V HA -0.250 3.870 4.120 0.000 0.000 0.246 191 V C 2.512 178.632 176.094 0.043 0.000 1.049 191 V CA 1.751 63.948 62.300 -0.172 0.000 1.024 191 V CB -1.001 30.686 31.823 -0.226 0.000 0.648 191 V HN 0.227 nan 8.190 nan 0.000 0.447 192 A N 0.004 122.815 122.820 -0.014 0.000 1.903 192 A HA -0.316 4.004 4.320 0.000 0.000 0.219 192 A C 2.290 179.901 177.584 0.044 0.000 1.191 192 A CA 2.415 54.463 52.037 0.019 0.000 0.638 192 A CB -0.557 18.419 19.000 -0.041 0.000 0.823 192 A HN 0.557 nan 8.150 nan 0.000 0.451 193 K N -0.647 119.747 120.400 -0.009 0.000 2.209 193 K HA -0.032 4.288 4.320 0.000 0.000 0.204 193 K C 1.834 178.422 176.600 -0.020 0.000 1.048 193 K CA 1.175 57.450 56.287 -0.020 0.000 0.940 193 K CB -0.284 32.193 32.500 -0.038 0.000 0.729 193 K HN 0.343 nan 8.250 nan 0.000 0.451 194 V N 0.431 120.330 119.914 -0.026 0.000 2.307 194 V HA -0.248 3.872 4.120 0.000 0.000 0.245 194 V C 1.773 177.807 176.094 -0.100 0.000 1.045 194 V CA 1.635 63.888 62.300 -0.078 0.000 1.024 194 V CB -0.543 31.203 31.823 -0.129 0.000 0.651 194 V HN 0.234 nan 8.190 nan 0.000 0.449 195 Y N 0.829 121.095 120.300 -0.056 0.000 2.256 195 Y HA -0.217 4.333 4.550 0.001 0.000 0.288 195 Y C 2.543 178.412 175.900 -0.051 0.000 1.155 195 Y CA 1.847 59.922 58.100 -0.043 0.000 1.203 195 Y CB -0.239 38.193 38.460 -0.046 0.000 0.980 195 Y HN 0.371 nan 8.280 nan 0.000 0.530 196 E N -0.044 120.197 120.200 0.069 0.000 2.072 196 E HA -0.173 4.177 4.350 0.000 0.000 0.191 196 E C 2.124 178.664 176.600 -0.101 0.000 0.985 196 E CA 1.332 57.716 56.400 -0.027 0.000 0.801 196 E CB -0.283 29.393 29.700 -0.040 0.000 0.750 196 E HN 0.456 nan 8.360 nan 0.000 0.452 197 I N 1.807 122.331 120.570 -0.076 0.000 2.264 197 I HA -0.254 3.916 4.170 0.000 0.000 0.248 197 I C 1.397 177.486 176.117 -0.046 0.000 1.111 197 I CA 0.881 62.131 61.300 -0.083 0.000 1.382 197 I CB -0.135 37.833 38.000 -0.053 0.000 1.060 197 I HN 0.066 nan 8.210 nan 0.000 0.418 198 N N -0.217 118.480 118.700 -0.005 0.000 2.322 198 N HA 0.003 4.743 4.740 0.000 0.000 0.194 198 N C -0.112 175.544 175.510 0.243 0.000 1.126 198 N CA 0.252 53.359 53.050 0.095 0.000 0.845 198 N CB -0.180 38.285 38.487 -0.037 0.000 0.976 198 N HN 0.382 nan 8.380 nan 0.000 0.475 199 H N -1.258 117.806 119.070 -0.010 0.000 2.862 199 H HA -0.185 4.371 4.556 0.001 0.000 0.290 199 H C 1.201 176.539 175.328 0.016 0.000 1.211 199 H CA 0.578 56.624 56.048 -0.003 0.000 1.140 199 H CB -1.358 28.397 29.762 -0.013 0.000 1.341 199 H HN 0.476 nan 8.280 nan 0.000 0.392 200 G N -0.168 108.725 108.800 0.154 0.000 2.259 200 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 200 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 200 G C 0.453 175.500 174.900 0.245 0.000 1.001 200 G CA 0.143 45.355 45.100 0.186 0.000 0.627 200 G HN 0.458 nan 8.290 nan 0.000 0.501 201 R N 0.926 121.496 120.500 0.117 0.000 2.679 201 R HA 0.495 4.835 4.340 0.000 0.000 0.269 201 R C 1.192 177.359 176.300 -0.222 0.000 1.076 201 R CA 0.171 56.285 56.100 0.024 0.000 1.160 201 R CB 0.396 30.687 30.300 -0.015 0.000 1.054 201 R HN 0.320 nan 8.270 nan 0.000 0.507 202 G N 1.548 110.191 108.800 -0.262 0.000 2.580 202 G HA2 0.276 4.237 3.960 0.000 0.000 0.278 202 G HA3 0.276 4.237 3.960 0.000 0.000 0.278 202 G C -2.248 172.401 174.900 -0.420 0.000 1.212 202 G CA -1.180 43.559 45.100 -0.602 0.000 0.939 202 G HN 0.350 nan 8.290 nan 0.000 0.513 203 P HA 0.065 nan 4.420 nan 0.000 0.268 203 P C -0.128 177.100 177.300 -0.120 0.000 1.204 203 P CA -0.384 62.584 63.100 -0.219 0.000 0.768 203 P CB 0.673 32.282 31.700 -0.152 0.000 0.842 204 N N 2.546 121.192 118.700 -0.090 0.000 2.285 204 N HA -0.020 4.720 4.740 0.000 0.000 0.262 204 N C 1.021 176.510 175.510 -0.035 0.000 1.299 204 N CA 0.065 53.083 53.050 -0.053 0.000 0.930 204 N CB -0.189 38.272 38.487 -0.043 0.000 1.157 204 N HN 0.347 nan 8.380 nan 0.000 0.532 205 Q N -0.969 118.818 119.800 -0.022 0.000 2.046 205 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 205 Q C 1.446 177.441 176.000 -0.009 0.000 0.975 205 Q CA 1.228 57.025 55.803 -0.011 0.000 0.836 205 Q CB -0.077 28.656 28.738 -0.008 0.000 0.896 205 Q HN 0.582 nan 8.270 nan 0.000 0.428 206 E N 0.973 121.166 120.200 -0.011 0.000 2.085 206 E HA -0.213 4.137 4.350 0.000 0.000 0.194 206 E C 1.982 178.577 176.600 -0.008 0.000 0.994 206 E CA 1.249 57.644 56.400 -0.008 0.000 0.801 206 E CB -0.110 29.584 29.700 -0.010 0.000 0.743 206 E HN 0.478 nan 8.360 nan 0.000 0.453 207 Q N -0.232 119.556 119.800 -0.019 0.000 2.119 207 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 207 Q C 2.137 178.132 176.000 -0.009 0.000 0.972 207 Q CA 1.206 56.994 55.803 -0.025 0.000 0.847 207 Q CB -0.164 28.541 28.738 -0.056 0.000 0.903 207 Q HN 0.116 nan 8.270 nan 0.000 0.433 208 M N 1.204 120.802 119.600 -0.004 0.000 2.108 208 M HA -0.187 4.293 4.480 0.000 0.000 0.261 208 M C 1.546 177.870 176.300 0.041 0.000 1.066 208 M CA 1.785 57.099 55.300 0.022 0.000 1.107 208 M CB 0.008 32.618 32.600 0.016 0.000 1.356 208 M HN -0.067 nan 8.290 nan 0.000 0.406 209 K N -0.287 120.128 120.400 0.025 0.000 2.026 209 K HA -0.214 4.107 4.320 0.000 0.000 0.208 209 K C 1.997 178.621 176.600 0.039 0.000 1.048 209 K CA 1.682 57.986 56.287 0.027 0.000 0.929 209 K CB -0.647 31.862 32.500 0.014 0.000 0.713 209 K HN 0.556 nan 8.250 nan 0.000 0.439 210 D N 1.267 121.687 120.400 0.034 0.000 2.104 210 D HA -0.195 4.445 4.640 0.000 0.000 0.194 210 D C 1.952 178.303 176.300 0.086 0.000 0.994 210 D CA 1.227 55.253 54.000 0.043 0.000 0.830 210 D CB 0.062 40.875 40.800 0.022 0.000 0.959 210 D HN 0.136 nan 8.370 nan 0.000 0.452 211 L N 0.244 121.528 121.223 0.101 0.000 2.046 211 L HA -0.159 4.181 4.340 0.000 0.000 0.208 211 L C 2.858 179.921 176.870 0.322 0.000 1.077 211 L CA 0.530 55.496 54.840 0.211 0.000 0.747 211 L CB -0.352 41.800 42.059 0.155 0.000 0.896 211 L HN 0.107 nan 8.230 nan 0.000 0.432 212 L N -0.836 120.495 121.223 0.180 0.000 2.056 212 L HA -0.236 4.104 4.340 0.000 0.000 0.207 212 L C 2.516 179.428 176.870 0.069 0.000 1.078 212 L CA 0.744 55.649 54.840 0.109 0.000 0.749 212 L CB -0.428 41.664 42.059 0.056 0.000 0.901 212 L HN 0.212 nan 8.230 nan 0.000 0.433 213 L N -0.584 120.680 121.223 0.069 0.000 2.012 213 L HA -0.232 4.108 4.340 0.000 0.000 0.210 213 L C 2.457 179.374 176.870 0.077 0.000 1.073 213 L CA 2.178 57.048 54.840 0.049 0.000 0.748 213 L CB -0.849 41.234 42.059 0.040 0.000 0.891 213 L HN 0.192 nan 8.230 nan 0.000 0.431 214 T N -0.113 114.530 114.554 0.148 0.000 2.684 214 T HA -0.197 4.153 4.350 0.000 0.000 0.267 214 T C 1.911 176.742 174.700 0.218 0.000 1.036 214 T CA 1.519 63.749 62.100 0.215 0.000 1.148 214 T CB -0.647 68.405 68.868 0.307 0.000 0.863 214 T HN 0.544 nan 8.240 nan 0.000 0.436 215 A N 1.470 124.395 122.820 0.175 0.000 1.940 215 A HA -0.116 4.204 4.320 0.000 0.000 0.219 215 A C 2.342 179.809 177.584 -0.196 0.000 1.176 215 A CA 1.721 53.663 52.037 -0.159 0.000 0.631 215 A CB -0.705 18.041 19.000 -0.422 0.000 0.814 215 A HN 0.498 nan 8.150 nan 0.000 0.446 216 M N -1.279 118.257 119.600 -0.105 0.000 2.200 216 M HA -0.127 4.353 4.480 0.000 0.000 0.265 216 M C 1.967 178.251 176.300 -0.027 0.000 1.066 216 M CA 1.529 56.768 55.300 -0.100 0.000 1.127 216 M CB -0.469 32.083 32.600 -0.079 0.000 1.379 216 M HN 0.466 nan 8.290 nan 0.000 0.420 217 E N 0.469 120.682 120.200 0.021 0.000 2.150 217 E HA -0.128 4.222 4.350 0.000 0.000 0.193 217 E C 1.885 178.544 176.600 0.097 0.000 0.985 217 E CA 1.181 57.623 56.400 0.070 0.000 0.814 217 E CB -0.072 29.673 29.700 0.075 0.000 0.752 217 E HN 0.511 nan 8.360 nan 0.000 0.466 218 M N -0.010 119.650 119.600 0.099 0.000 2.506 218 M HA -0.032 4.448 4.480 0.000 0.000 0.260 218 M C 1.631 177.999 176.300 0.114 0.000 1.104 218 M CA 0.956 56.338 55.300 0.137 0.000 1.112 218 M CB 0.227 32.968 32.600 0.235 0.000 1.401 218 M HN -0.081 nan 8.290 nan 0.000 0.473 219 K N -1.136 119.279 120.400 0.026 0.000 2.323 219 K HA 0.042 4.362 4.320 0.000 0.000 0.197 219 K C 0.994 177.615 176.600 0.034 0.000 1.043 219 K CA 0.207 56.483 56.287 -0.017 0.000 0.997 219 K CB 0.144 32.532 32.500 -0.186 0.000 0.807 219 K HN 0.360 nan 8.250 nan 0.000 0.497 220 H N 0.000 119.048 119.070 -0.036 0.000 2.539 220 H HA 0.000 4.556 4.556 0.000 0.000 0.296 220 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 220 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496