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 1usq_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.236 174.900 -1.106 0.000 0.946 0 G CA 0.000 44.646 45.100 -0.756 0.000 0.502 1 S N 1.027 115.779 115.700 -1.579 0.000 2.537 1 S HA 0.769 5.239 4.470 -0.001 0.000 0.271 1 S C -1.280 172.960 174.600 -0.600 0.000 1.148 1 S CA -0.907 56.788 58.200 -0.841 0.000 0.868 1 S CB 1.837 64.801 63.200 -0.392 0.000 1.115 1 S HN 1.215 nan 8.310 nan 0.000 0.461 2 F N 2.438 122.232 119.950 -0.261 0.000 2.410 2 F HA 0.606 5.132 4.527 -0.001 0.000 0.348 2 F C 0.008 175.688 175.800 -0.199 0.000 1.106 2 F CA 0.093 58.048 58.000 -0.073 0.000 1.163 2 F CB 1.374 40.447 39.000 0.121 0.000 1.129 2 F HN 0.672 nan 8.300 nan 0.000 0.516 3 T N 7.869 121.788 114.554 -1.059 0.000 2.788 3 T HA 0.308 4.657 4.350 -0.001 0.000 0.296 3 T C -2.646 171.266 174.700 -1.313 0.000 1.009 3 T CA -1.401 60.082 62.100 -1.029 0.000 0.949 3 T CB 1.151 69.289 68.868 -1.217 0.000 0.946 3 T HN 0.311 nan 8.240 nan 0.000 0.453 4 P HA 0.279 nan 4.420 nan 0.000 0.267 4 P C -0.426 176.707 177.300 -0.278 0.000 1.209 4 P CA -0.072 62.764 63.100 -0.441 0.000 0.763 4 P CB 0.555 32.238 31.700 -0.029 0.000 0.816 5 S N 2.259 117.871 115.700 -0.147 0.000 2.612 5 S HA 0.578 5.048 4.470 -0.001 0.000 0.167 5 S C -0.500 174.147 174.600 0.078 0.000 0.961 5 S CA 0.174 58.367 58.200 -0.011 0.000 1.085 5 S CB -0.738 62.493 63.200 0.051 0.000 1.477 5 S HN 0.760 nan 8.310 nan 0.000 0.413 6 G N 1.663 110.515 108.800 0.087 0.000 2.333 6 G HA2 0.429 4.388 3.960 -0.001 0.000 0.288 6 G HA3 0.429 4.388 3.960 -0.001 0.000 0.288 6 G C -0.517 174.444 174.900 0.102 0.000 1.286 6 G CA 0.187 45.353 45.100 0.110 0.000 0.865 6 G HN 1.076 nan 8.290 nan 0.000 0.506 7 T N -2.464 112.152 114.554 0.102 0.000 2.922 7 T HA 0.773 5.122 4.350 -0.001 0.000 0.281 7 T C -0.171 174.585 174.700 0.093 0.000 1.005 7 T CA -0.198 61.952 62.100 0.084 0.000 0.982 7 T CB 1.805 70.711 68.868 0.064 0.000 1.158 7 T HN 0.737 nan 8.240 nan 0.000 0.566 8 T N 0.509 115.105 114.554 0.071 0.000 2.823 8 T HA 0.674 5.023 4.350 -0.001 0.000 0.279 8 T C 0.137 174.863 174.700 0.043 0.000 0.998 8 T CA -0.687 61.451 62.100 0.064 0.000 0.994 8 T CB 1.215 70.117 68.868 0.057 0.000 0.960 8 T HN 0.996 nan 8.240 nan 0.000 0.448 9 G N 1.465 110.285 108.800 0.034 0.000 2.416 9 G HA2 0.559 4.518 3.960 -0.001 0.000 0.324 9 G HA3 0.559 4.518 3.960 -0.001 0.000 0.324 9 G C -0.631 174.268 174.900 -0.002 0.000 1.194 9 G CA -0.546 44.561 45.100 0.012 0.000 0.922 9 G HN 0.614 nan 8.290 nan 0.000 0.467 10 T N 1.704 116.255 114.554 -0.005 0.000 2.791 10 T HA 0.447 4.796 4.350 -0.001 0.000 0.288 10 T C 0.031 174.720 174.700 -0.018 0.000 0.999 10 T CA -0.240 61.856 62.100 -0.008 0.000 0.952 10 T CB 1.347 70.217 68.868 0.002 0.000 0.938 10 T HN 0.363 nan 8.240 nan 0.000 0.444 11 T N 5.253 119.791 114.554 -0.027 0.000 2.744 11 T HA 0.394 4.743 4.350 -0.001 0.000 0.291 11 T C -0.000 174.696 174.700 -0.007 0.000 0.957 11 T CA -0.607 61.473 62.100 -0.034 0.000 1.002 11 T CB 0.474 69.302 68.868 -0.065 0.000 0.919 11 T HN 0.391 nan 8.240 nan 0.000 0.468 12 K N 2.548 122.947 120.400 -0.001 0.000 2.316 12 K HA 0.736 5.056 4.320 -0.001 0.000 0.251 12 K C -1.349 175.268 176.600 0.029 0.000 0.934 12 K CA -1.016 55.285 56.287 0.023 0.000 0.802 12 K CB 2.282 34.792 32.500 0.016 0.000 1.171 12 K HN 0.292 nan 8.250 nan 0.000 0.426 13 L N 0.711 121.976 121.223 0.070 0.000 2.493 13 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 13 L C -1.370 175.576 176.870 0.127 0.000 0.954 13 L CA 0.050 54.930 54.840 0.067 0.000 0.844 13 L CB 2.504 44.583 42.059 0.033 0.000 1.302 13 L HN 0.542 nan 8.230 nan 0.000 0.405 14 T N 4.326 118.932 114.554 0.087 0.000 2.749 14 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 14 T C -0.466 174.288 174.700 0.090 0.000 0.970 14 T CA -0.267 61.899 62.100 0.110 0.000 0.980 14 T CB 1.140 70.045 68.868 0.062 0.000 0.924 14 T HN 0.391 nan 8.240 nan 0.000 0.456 15 V N 4.736 124.732 119.914 0.136 0.000 2.481 15 V HA 0.680 4.800 4.120 -0.001 0.000 0.286 15 V C 0.768 176.903 176.094 0.067 0.000 1.042 15 V CA -0.542 61.793 62.300 0.059 0.000 0.928 15 V CB 1.501 33.326 31.823 0.004 0.000 0.986 15 V HN 1.107 nan 8.190 nan 0.000 0.462 16 T N 1.291 115.865 114.554 0.033 0.000 2.831 16 T HA 0.635 4.985 4.350 -0.001 0.000 0.287 16 T C -0.401 174.310 174.700 0.018 0.000 1.070 16 T CA -0.891 61.227 62.100 0.030 0.000 1.010 16 T CB 2.029 70.910 68.868 0.022 0.000 1.264 16 T HN 0.546 nan 8.240 nan 0.000 0.532 17 E N 0.073 120.283 120.200 0.016 0.000 2.561 17 E HA 0.267 4.617 4.350 -0.001 0.000 0.254 17 E C 1.220 177.824 176.600 0.007 0.000 1.213 17 E CA -0.912 55.494 56.400 0.011 0.000 0.995 17 E CB 0.929 30.635 29.700 0.011 0.000 1.233 17 E HN 0.772 nan 8.360 nan 0.000 0.556 18 K N 0.406 120.809 120.400 0.005 0.000 2.063 18 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 18 K C 0.836 177.439 176.600 0.004 0.000 1.048 18 K CA 1.047 57.336 56.287 0.003 0.000 0.928 18 K CB -0.127 32.375 32.500 0.003 0.000 0.713 18 K HN 0.417 nan 8.250 nan 0.000 0.442 19 C N 3.224 122.527 119.300 0.005 0.000 2.383 19 C HA 0.223 4.682 4.460 -0.001 0.000 0.350 19 C C -0.335 174.659 174.990 0.006 0.000 1.173 19 C CA -0.564 58.457 59.018 0.005 0.000 1.645 19 C CB -1.072 26.670 27.740 0.004 0.000 2.221 19 C HN 0.545 nan 8.230 nan 0.000 0.528 20 Q N 4.702 124.505 119.800 0.006 0.000 2.331 20 Q HA 0.628 4.967 4.340 -0.001 0.000 0.267 20 Q C -1.545 174.459 176.000 0.006 0.000 1.006 20 Q CA -0.498 55.309 55.803 0.007 0.000 0.818 20 Q CB 1.698 30.440 28.738 0.007 0.000 1.276 20 Q HN 0.657 nan 8.270 nan 0.000 0.450 21 V N 5.281 125.199 119.914 0.007 0.000 2.304 21 V HA 0.406 4.526 4.120 -0.001 0.000 0.278 21 V C -0.380 175.718 176.094 0.006 0.000 1.018 21 V CA -0.648 61.656 62.300 0.006 0.000 0.814 21 V CB 1.141 32.968 31.823 0.005 0.000 1.021 21 V HN 0.751 nan 8.190 nan 0.000 0.440 22 R N 3.305 123.808 120.500 0.005 0.000 2.242 22 R HA 0.539 4.879 4.340 -0.001 0.000 0.334 22 R C -0.813 175.489 176.300 0.004 0.000 1.071 22 R CA -0.264 55.839 56.100 0.005 0.000 0.922 22 R CB 1.304 31.607 30.300 0.004 0.000 1.023 22 R HN 0.514 nan 8.270 nan 0.000 0.458 23 V N 3.300 123.216 119.914 0.004 0.000 2.417 23 V HA 0.599 4.719 4.120 -0.001 0.000 0.291 23 V C 0.890 176.986 176.094 0.002 0.000 1.024 23 V CA -0.134 62.168 62.300 0.003 0.000 0.861 23 V CB 1.158 32.983 31.823 0.002 0.000 0.985 23 V HN 1.079 nan 8.190 nan 0.000 0.436 24 G N 4.800 113.600 108.800 0.001 0.000 2.642 24 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.231 24 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.231 24 G C -0.546 174.354 174.900 0.001 0.000 1.338 24 G CA -0.281 44.819 45.100 0.001 0.000 0.883 24 G HN 0.705 nan 8.290 nan 0.000 0.570 25 D N -0.189 120.211 120.400 0.001 0.000 2.419 25 D HA 0.352 4.992 4.640 -0.001 0.000 0.236 25 D C 1.029 177.329 176.300 0.000 0.000 1.165 25 D CA -0.142 53.858 54.000 0.000 0.000 0.882 25 D CB 0.738 41.538 40.800 -0.000 0.000 1.201 25 D HN 0.724 nan 8.370 nan 0.000 0.443 26 L N 1.990 123.213 121.223 -0.000 0.000 2.540 26 L HA 0.152 4.492 4.340 -0.001 0.000 0.276 26 L C 0.399 177.268 176.870 -0.001 0.000 1.212 26 L CA 0.833 55.672 54.840 -0.001 0.000 0.893 26 L CB -0.039 42.019 42.059 -0.002 0.000 1.138 26 L HN 0.575 nan 8.230 nan 0.000 0.491 27 T N 1.409 115.963 114.554 0.000 0.000 2.838 27 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 27 T C -0.509 174.191 174.700 0.000 0.000 1.113 27 T CA -0.934 61.167 62.100 0.001 0.000 1.008 27 T CB 0.988 69.859 68.868 0.004 0.000 1.259 27 T HN 0.330 nan 8.240 nan 0.000 0.520 28 V N 1.527 121.440 119.914 -0.001 0.000 2.439 28 V HA 0.592 4.711 4.120 -0.001 0.000 0.271 28 V C 0.554 176.651 176.094 0.005 0.000 1.040 28 V CA -0.012 62.285 62.300 -0.004 0.000 1.002 28 V CB -0.378 31.437 31.823 -0.012 0.000 1.000 28 V HN 1.234 nan 8.190 nan 0.000 0.477 29 A N 6.100 128.921 122.820 0.003 0.000 2.449 29 A HA 0.897 5.216 4.320 -0.001 0.000 0.302 29 A C -0.612 176.972 177.584 0.001 0.000 1.048 29 A CA -0.877 51.166 52.037 0.009 0.000 0.708 29 A CB 1.761 20.768 19.000 0.012 0.000 1.274 29 A HN 0.729 nan 8.150 nan 0.000 0.410 30 K N 0.500 120.900 120.400 -0.001 0.000 2.508 30 K HA 0.599 4.919 4.320 -0.001 0.000 0.260 30 K C -0.371 176.225 176.600 -0.007 0.000 0.949 30 K CA -0.620 55.661 56.287 -0.009 0.000 0.834 30 K CB 2.297 34.784 32.500 -0.022 0.000 1.365 30 K HN 0.882 nan 8.250 nan 0.000 0.437 31 T N -1.461 113.089 114.554 -0.007 0.000 2.868 31 T HA 0.128 4.478 4.350 -0.001 0.000 0.292 31 T C 1.180 175.871 174.700 -0.016 0.000 1.028 31 T CA -0.507 61.589 62.100 -0.006 0.000 1.059 31 T CB 0.826 69.692 68.868 -0.003 0.000 0.991 31 T HN 0.738 nan 8.240 nan 0.000 0.531 32 R N 1.165 121.655 120.500 -0.015 0.000 2.152 32 R HA 0.025 4.365 4.340 -0.001 0.000 0.232 32 R C 2.339 178.626 176.300 -0.021 0.000 1.117 32 R CA 1.238 57.322 56.100 -0.027 0.000 0.981 32 R CB -1.179 29.108 30.300 -0.021 0.000 0.870 32 R HN 0.740 nan 8.270 nan 0.000 0.451 33 G N 1.122 109.915 108.800 -0.012 0.000 2.498 33 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 33 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 33 G C 1.242 176.137 174.900 -0.009 0.000 1.119 33 G CA 0.139 45.234 45.100 -0.009 0.000 0.766 33 G HN 0.398 nan 8.290 nan 0.000 0.552 34 Q N -0.610 119.183 119.800 -0.012 0.000 2.425 34 Q HA 0.242 4.581 4.340 -0.001 0.000 0.204 34 Q C 0.832 176.825 176.000 -0.012 0.000 0.933 34 Q CA -0.119 55.678 55.803 -0.010 0.000 0.939 34 Q CB 0.162 28.894 28.738 -0.010 0.000 1.044 34 Q HN 0.403 nan 8.270 nan 0.000 0.513 35 L N 2.534 123.744 121.223 -0.021 0.000 2.583 35 L HA 0.120 4.460 4.340 -0.001 0.000 0.239 35 L C 0.505 177.371 176.870 -0.007 0.000 1.347 35 L CA -0.394 54.431 54.840 -0.024 0.000 1.246 35 L CB -0.868 41.160 42.059 -0.052 0.000 1.496 35 L HN 0.082 nan 8.230 nan 0.000 0.413 36 T N -4.347 110.208 114.554 0.003 0.000 2.874 36 T HA 0.187 4.537 4.350 -0.001 0.000 0.281 36 T C 0.045 174.756 174.700 0.018 0.000 0.994 36 T CA -0.926 61.178 62.100 0.008 0.000 1.015 36 T CB 1.686 70.558 68.868 0.006 0.000 1.028 36 T HN 0.143 nan 8.240 nan 0.000 0.523 37 D N 0.583 120.992 120.400 0.015 0.000 2.531 37 D HA 0.308 4.947 4.640 -0.001 0.000 0.239 37 D C 1.237 177.550 176.300 0.021 0.000 1.144 37 D CA 1.442 55.453 54.000 0.018 0.000 0.869 37 D CB -0.157 40.647 40.800 0.006 0.000 1.160 37 D HN 1.130 nan 8.370 nan 0.000 0.484 38 A N 2.270 125.112 122.820 0.037 0.000 3.383 38 A HA -0.149 4.171 4.320 -0.001 0.000 0.264 38 A C 0.945 178.604 177.584 0.124 0.000 1.154 38 A CA 0.944 53.003 52.037 0.037 0.000 1.179 38 A CB -2.286 16.689 19.000 -0.041 0.000 1.133 38 A HN 1.302 nan 8.150 nan 0.000 0.933 39 A N 0.714 123.597 122.820 0.104 0.000 2.546 39 A HA 0.506 4.826 4.320 -0.001 0.000 0.243 39 A C -1.503 176.167 177.584 0.143 0.000 1.063 39 A CA -0.066 52.030 52.037 0.099 0.000 0.757 39 A CB -0.204 18.822 19.000 0.043 0.000 0.991 39 A HN 0.509 nan 8.150 nan 0.000 0.503 40 P HA 0.240 nan 4.420 nan 0.000 0.281 40 P C 0.295 177.534 177.300 -0.102 0.000 1.252 40 P CA -0.025 63.064 63.100 -0.019 0.000 0.778 40 P CB 0.965 32.671 31.700 0.010 0.000 0.895 41 I N 1.220 121.670 120.570 -0.200 0.000 2.810 41 I HA 0.274 4.444 4.170 -0.001 0.000 0.262 41 I C 1.232 177.257 176.117 -0.153 0.000 1.131 41 I CA 0.873 62.087 61.300 -0.143 0.000 1.453 41 I CB 0.034 37.957 38.000 -0.128 0.000 1.161 41 I HN 0.527 nan 8.210 nan 0.000 0.444 42 G N 0.801 109.464 108.800 -0.229 0.000 2.340 42 G HA2 0.267 4.227 3.960 -0.001 0.000 0.298 42 G HA3 0.267 4.227 3.960 -0.001 0.000 0.298 42 G C -3.184 171.586 174.900 -0.217 0.000 1.498 42 G CA -0.679 44.312 45.100 -0.181 0.000 0.847 42 G HN -0.254 nan 8.290 nan 0.000 0.594 43 P HA 0.625 nan 4.420 nan 0.000 0.284 43 P C -0.792 176.446 177.300 -0.104 0.000 1.258 43 P CA -0.606 62.414 63.100 -0.132 0.000 0.824 43 P CB 2.200 33.849 31.700 -0.085 0.000 1.038 44 V N 1.692 121.551 119.914 -0.092 0.000 2.409 44 V HA 0.251 4.370 4.120 -0.001 0.000 0.290 44 V C 0.660 176.738 176.094 -0.026 0.000 1.017 44 V CA -0.536 61.727 62.300 -0.062 0.000 0.841 44 V CB 1.340 33.114 31.823 -0.081 0.000 1.003 44 V HN 0.734 nan 8.190 nan 0.000 0.426 45 T N 2.516 117.058 114.554 -0.020 0.000 2.918 45 T HA 0.636 4.985 4.350 -0.001 0.000 0.302 45 T C -0.382 174.330 174.700 0.020 0.000 1.045 45 T CA -0.457 61.632 62.100 -0.019 0.000 1.114 45 T CB 1.493 70.343 68.868 -0.030 0.000 0.965 45 T HN 0.358 nan 8.240 nan 0.000 0.540 46 V N 3.329 123.247 119.914 0.007 0.000 2.623 46 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 46 V C -0.859 175.234 176.094 -0.002 0.000 1.054 46 V CA -0.807 61.551 62.300 0.097 0.000 0.882 46 V CB 1.893 33.929 31.823 0.355 0.000 1.002 46 V HN 0.909 nan 8.190 nan 0.000 0.424 47 Q N 3.145 122.979 119.800 0.056 0.000 2.337 47 Q HA 0.637 4.976 4.340 -0.001 0.000 0.260 47 Q C -0.466 175.584 176.000 0.085 0.000 0.982 47 Q CA -0.172 55.643 55.803 0.020 0.000 0.734 47 Q CB 2.422 31.157 28.738 -0.005 0.000 1.272 47 Q HN 0.913 nan 8.270 nan 0.000 0.461 48 A N 2.943 125.833 122.820 0.118 0.000 2.303 48 A HA 0.863 5.182 4.320 -0.001 0.000 0.317 48 A C -0.719 176.915 177.584 0.084 0.000 1.149 48 A CA -0.287 51.833 52.037 0.139 0.000 0.822 48 A CB 0.671 19.797 19.000 0.209 0.000 1.131 48 A HN 0.559 nan 8.150 nan 0.000 0.493 49 L N 0.410 121.676 121.223 0.071 0.000 2.455 49 L HA 0.654 4.994 4.340 -0.001 0.000 0.264 49 L C 0.888 177.775 176.870 0.028 0.000 0.968 49 L CA 0.600 55.465 54.840 0.041 0.000 0.827 49 L CB 2.119 44.198 42.059 0.033 0.000 1.317 49 L HN 1.390 nan 8.230 nan 0.000 0.407 50 G N 1.017 109.823 108.800 0.010 0.000 2.143 50 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 50 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 50 G C 0.350 175.224 174.900 -0.044 0.000 0.991 50 G CA 0.292 45.383 45.100 -0.015 0.000 0.689 50 G HN 0.666 nan 8.290 nan 0.000 0.522 51 C N 1.664 120.949 119.300 -0.024 0.000 2.647 51 C HA 0.280 4.740 4.460 -0.001 0.000 0.296 51 C C 2.066 177.031 174.990 -0.041 0.000 1.403 51 C CA -0.252 58.735 59.018 -0.052 0.000 1.781 51 C CB -0.837 26.904 27.740 0.001 0.000 2.464 51 C HN 0.714 nan 8.230 nan 0.000 0.559 52 D N 1.867 122.245 120.400 -0.036 0.000 2.221 52 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 52 D C 1.449 177.724 176.300 -0.041 0.000 0.982 52 D CA 1.665 55.650 54.000 -0.025 0.000 0.857 52 D CB 0.128 40.915 40.800 -0.022 0.000 0.934 52 D HN 0.525 nan 8.370 nan 0.000 0.475 53 A N -0.162 122.616 122.820 -0.071 0.000 2.535 53 A HA 0.243 4.563 4.320 -0.001 0.000 0.273 53 A C 0.487 178.009 177.584 -0.102 0.000 1.267 53 A CA -0.519 51.472 52.037 -0.076 0.000 0.940 53 A CB 0.394 19.348 19.000 -0.077 0.000 1.101 53 A HN -0.055 nan 8.150 nan 0.000 0.521 54 R N -0.104 120.327 120.500 -0.115 0.000 2.854 54 R HA 0.442 4.782 4.340 -0.001 0.000 0.271 54 R C -1.056 175.226 176.300 -0.030 0.000 0.994 54 R CA -0.543 55.484 56.100 -0.122 0.000 0.945 54 R CB 0.844 30.943 30.300 -0.336 0.000 1.194 54 R HN 0.360 nan 8.270 nan 0.000 0.476 55 Q N 1.034 120.861 119.800 0.045 0.000 2.337 55 Q HA 0.252 4.591 4.340 -0.001 0.000 0.255 55 Q C -0.138 175.934 176.000 0.120 0.000 0.997 55 Q CA -0.419 55.410 55.803 0.043 0.000 0.925 55 Q CB 1.587 30.380 28.738 0.091 0.000 1.212 55 Q HN 0.223 nan 8.270 nan 0.000 0.436 56 V N 2.268 122.205 119.914 0.039 0.000 2.788 56 V HA 0.273 4.393 4.120 -0.001 0.000 0.307 56 V C 0.164 176.387 176.094 0.216 0.000 1.069 56 V CA 0.501 62.897 62.300 0.161 0.000 1.173 56 V CB 0.810 32.745 31.823 0.187 0.000 0.925 56 V HN 0.870 nan 8.190 nan 0.000 0.492 57 A N 6.032 129.114 122.820 0.438 0.000 2.572 57 A HA 0.844 5.164 4.320 -0.001 0.000 0.295 57 A C -1.664 176.282 177.584 0.603 0.000 1.072 57 A CA -0.620 51.761 52.037 0.574 0.000 0.691 57 A CB 1.612 21.034 19.000 0.704 0.000 1.291 57 A HN 0.549 nan 8.150 nan 0.000 0.404 58 L N 1.161 122.651 121.223 0.445 0.000 2.385 58 L HA 0.597 4.937 4.340 -0.001 0.000 0.273 58 L C -0.148 176.673 176.870 -0.082 0.000 0.990 58 L CA -0.379 54.594 54.840 0.222 0.000 0.821 58 L CB 1.497 43.657 42.059 0.168 0.000 1.279 58 L HN 0.928 nan 8.230 nan 0.000 0.412 59 K N 1.950 122.140 120.400 -0.351 0.000 2.274 59 K HA 0.759 5.079 4.320 -0.001 0.000 0.262 59 K C -0.366 176.109 176.600 -0.208 0.000 0.961 59 K CA -0.407 55.564 56.287 -0.527 0.000 0.833 59 K CB 1.980 33.780 32.500 -1.166 0.000 1.102 59 K HN 0.765 nan 8.250 nan 0.000 0.436 60 A N 3.604 126.355 122.820 -0.114 0.000 2.351 60 A HA 0.179 4.498 4.320 -0.001 0.000 0.257 60 A C -0.502 177.164 177.584 0.137 0.000 1.087 60 A CA -0.378 51.683 52.037 0.039 0.000 0.798 60 A CB 0.250 19.390 19.000 0.234 0.000 1.033 60 A HN 0.857 nan 8.150 nan 0.000 0.488 61 D N 0.681 121.167 120.400 0.143 0.000 2.400 61 D HA 0.176 4.816 4.640 -0.001 0.000 0.238 61 D C 1.516 177.973 176.300 0.262 0.000 1.157 61 D CA 0.890 54.984 54.000 0.158 0.000 0.889 61 D CB 0.681 41.532 40.800 0.086 0.000 1.199 61 D HN 0.552 nan 8.370 nan 0.000 0.436 62 T N 0.498 115.165 114.554 0.188 0.000 2.737 62 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 62 T C 0.907 175.470 174.700 -0.227 0.000 1.040 62 T CA 1.163 63.245 62.100 -0.028 0.000 1.142 62 T CB -0.101 68.743 68.868 -0.040 0.000 0.861 62 T HN 0.394 nan 8.240 nan 0.000 0.456 63 D N 1.080 121.444 120.400 -0.060 0.000 2.378 63 D HA 0.014 4.653 4.640 -0.001 0.000 0.227 63 D C 1.217 177.511 176.300 -0.010 0.000 1.012 63 D CA 0.407 54.396 54.000 -0.019 0.000 0.905 63 D CB -0.182 40.634 40.800 0.027 0.000 0.895 63 D HN 0.361 nan 8.370 nan 0.000 0.532 64 N N 0.010 118.629 118.700 -0.134 0.000 2.204 64 N HA 0.104 4.843 4.740 -0.001 0.000 0.219 64 N C -0.307 174.712 175.510 -0.818 0.000 1.151 64 N CA -0.095 52.717 53.050 -0.397 0.000 0.867 64 N CB 0.893 39.334 38.487 -0.077 0.000 1.043 64 N HN 0.194 nan 8.380 nan 0.000 0.516 65 F N -0.962 118.480 119.950 -0.846 0.000 2.693 65 F HA 0.674 5.201 4.527 -0.001 0.000 0.309 65 F C -1.265 174.464 175.800 -0.119 0.000 1.129 65 F CA -0.912 56.691 58.000 -0.661 0.000 0.948 65 F CB 1.650 40.371 39.000 -0.465 0.000 1.315 65 F HN -0.270 nan 8.300 nan 0.000 0.447 66 E N 1.416 121.720 120.200 0.175 0.000 2.431 66 E HA 0.157 4.507 4.350 -0.001 0.000 0.287 66 E C -1.667 175.054 176.600 0.202 0.000 1.032 66 E CA -0.700 55.797 56.400 0.161 0.000 0.839 66 E CB 1.483 31.328 29.700 0.242 0.000 1.218 66 E HN 0.914 nan 8.360 nan 0.000 0.424 67 Q N 2.309 122.190 119.800 0.135 0.000 2.447 67 Q HA -0.268 4.072 4.340 -0.001 0.000 0.348 67 Q C 0.352 176.390 176.000 0.064 0.000 1.421 67 Q CA 1.517 57.375 55.803 0.093 0.000 0.978 67 Q CB -1.883 26.904 28.738 0.082 0.000 1.191 67 Q HN 1.173 nan 8.270 nan 0.000 0.371 68 G N 1.061 109.875 108.800 0.023 0.000 2.225 68 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.272 68 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.272 68 G C 0.002 174.833 174.900 -0.115 0.000 0.996 68 G CA 1.217 46.278 45.100 -0.065 0.000 0.710 68 G HN 0.525 nan 8.290 nan 0.000 0.522 69 K N -0.796 119.581 120.400 -0.039 0.000 2.221 69 K HA 0.652 4.971 4.320 -0.001 0.000 0.258 69 K C -0.591 176.009 176.600 0.001 0.000 0.944 69 K CA -0.770 55.566 56.287 0.082 0.000 0.823 69 K CB 1.251 33.937 32.500 0.310 0.000 1.113 69 K HN 0.069 nan 8.250 nan 0.000 0.431 70 F N 2.778 122.835 119.950 0.179 0.000 2.425 70 F HA 0.544 5.070 4.527 -0.001 0.000 0.331 70 F C -0.147 175.701 175.800 0.081 0.000 1.085 70 F CA -0.668 57.303 58.000 -0.048 0.000 1.028 70 F CB 0.982 39.927 39.000 -0.091 0.000 1.177 70 F HN 0.394 nan 8.300 nan 0.000 0.487 71 F N 0.326 120.414 119.950 0.230 0.000 2.665 71 F HA 0.634 5.161 4.527 -0.001 0.000 0.308 71 F C -1.783 174.040 175.800 0.038 0.000 1.112 71 F CA -1.533 56.482 58.000 0.026 0.000 0.972 71 F CB 0.349 39.171 39.000 -0.297 0.000 1.295 71 F HN 0.090 nan 8.300 nan 0.000 0.440 72 L N 2.727 124.076 121.223 0.210 0.000 2.452 72 L HA 0.490 4.829 4.340 -0.001 0.000 0.267 72 L C -0.314 176.761 176.870 0.340 0.000 1.188 72 L CA -0.015 54.947 54.840 0.203 0.000 0.821 72 L CB 0.864 43.032 42.059 0.181 0.000 1.102 72 L HN 0.691 nan 8.230 nan 0.000 0.470 73 I N 0.548 121.281 120.570 0.272 0.000 2.569 73 I HA 0.431 4.601 4.170 -0.001 0.000 0.296 73 I C 0.027 176.123 176.117 -0.035 0.000 1.028 73 I CA -0.165 61.258 61.300 0.204 0.000 1.082 73 I CB 1.973 40.080 38.000 0.180 0.000 1.264 73 I HN 0.714 nan 8.210 nan 0.000 0.429 74 S N 3.802 119.329 115.700 -0.289 0.000 2.589 74 S HA 0.148 4.617 4.470 -0.001 0.000 0.265 74 S C 0.700 175.124 174.600 -0.293 0.000 1.342 74 S CA -0.304 57.508 58.200 -0.647 0.000 1.005 74 S CB 0.602 63.386 63.200 -0.692 0.000 0.909 74 S HN 0.646 nan 8.310 nan 0.000 0.555 75 D N 1.468 121.708 120.400 -0.268 0.000 2.158 75 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 75 D C 1.692 177.930 176.300 -0.103 0.000 0.995 75 D CA 1.984 55.899 54.000 -0.142 0.000 0.846 75 D CB -0.611 40.119 40.800 -0.116 0.000 0.941 75 D HN 0.923 nan 8.370 nan 0.000 0.456 76 N N -0.515 118.116 118.700 -0.115 0.000 2.461 76 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 76 N C 0.526 175.998 175.510 -0.063 0.000 1.134 76 N CA 0.258 53.263 53.050 -0.076 0.000 0.878 76 N CB 0.034 38.480 38.487 -0.069 0.000 0.972 76 N HN 0.086 nan 8.380 nan 0.000 0.456 77 N N -0.206 118.452 118.700 -0.070 0.000 2.965 77 N HA -0.242 4.498 4.740 -0.001 0.000 0.232 77 N C 0.859 176.345 175.510 -0.040 0.000 0.913 77 N CA 0.516 53.543 53.050 -0.038 0.000 0.981 77 N CB -0.704 37.770 38.487 -0.021 0.000 1.077 77 N HN 0.499 nan 8.380 nan 0.000 0.589 78 R N 0.489 120.953 120.500 -0.059 0.000 2.090 78 R HA 0.077 4.416 4.340 -0.001 0.000 0.219 78 R C -0.503 175.763 176.300 -0.057 0.000 1.100 78 R CA 0.818 56.886 56.100 -0.053 0.000 0.991 78 R CB 0.245 30.517 30.300 -0.046 0.000 0.893 78 R HN 0.166 nan 8.270 nan 0.000 0.443 79 D N 1.341 121.715 120.400 -0.043 0.000 2.193 79 D HA 0.186 4.826 4.640 -0.001 0.000 0.244 79 D C -0.820 175.534 176.300 0.090 0.000 1.064 79 D CA -0.108 53.910 54.000 0.030 0.000 0.845 79 D CB 1.960 42.838 40.800 0.130 0.000 1.148 79 D HN 0.037 nan 8.370 nan 0.000 0.464 80 K N 1.057 121.417 120.400 -0.066 0.000 2.164 80 K HA 0.518 4.837 4.320 -0.001 0.000 0.258 80 K C -0.731 175.748 176.600 -0.201 0.000 0.951 80 K CA -0.988 55.146 56.287 -0.255 0.000 0.844 80 K CB 2.001 33.941 32.500 -0.934 0.000 1.099 80 K HN 0.132 nan 8.250 nan 0.000 0.435 81 L N 3.580 124.720 121.223 -0.138 0.000 2.388 81 L HA 0.330 4.669 4.340 -0.001 0.000 0.267 81 L C -1.516 175.336 176.870 -0.031 0.000 0.995 81 L CA -0.407 54.346 54.840 -0.146 0.000 0.864 81 L CB 0.302 42.207 42.059 -0.256 0.000 1.216 81 L HN 0.468 nan 8.230 nan 0.000 0.430 82 Y N 4.033 124.401 120.300 0.114 0.000 2.497 82 Y HA 0.466 5.015 4.550 -0.001 0.000 0.334 82 Y C 0.732 176.709 175.900 0.128 0.000 1.199 82 Y CA 0.374 58.586 58.100 0.186 0.000 1.425 82 Y CB 0.940 39.479 38.460 0.131 0.000 1.291 82 Y HN 0.509 nan 8.280 nan 0.000 0.562 83 V N 0.009 120.103 119.914 0.301 0.000 3.130 83 V HA 0.611 4.731 4.120 -0.001 0.000 0.310 83 V C -1.021 175.168 176.094 0.159 0.000 1.158 83 V CA -1.214 61.188 62.300 0.170 0.000 1.029 83 V CB 2.365 34.229 31.823 0.069 0.000 1.057 83 V HN 0.681 nan 8.190 nan 0.000 0.436 84 N N 1.050 119.813 118.700 0.105 0.000 2.361 84 N HA 0.686 5.425 4.740 -0.001 0.000 0.302 84 N C -1.227 174.252 175.510 -0.052 0.000 1.074 84 N CA -0.323 52.760 53.050 0.055 0.000 0.850 84 N CB 2.212 40.739 38.487 0.066 0.000 1.228 84 N HN 0.765 nan 8.380 nan 0.000 0.491 85 I N 1.643 122.042 120.570 -0.285 0.000 2.362 85 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 85 I C 0.129 175.895 176.117 -0.586 0.000 0.994 85 I CA -0.496 60.445 61.300 -0.598 0.000 1.158 85 I CB 1.425 38.710 38.000 -1.191 0.000 1.315 85 I HN 0.206 nan 8.210 nan 0.000 0.451 86 R N 8.452 128.786 120.500 -0.277 0.000 2.522 86 R HA 0.477 4.816 4.340 -0.001 0.000 0.283 86 R C -2.906 173.363 176.300 -0.052 0.000 1.074 86 R CA -1.514 54.525 56.100 -0.103 0.000 0.925 86 R CB 2.612 32.920 30.300 0.013 0.000 1.205 86 R HN 0.212 nan 8.270 nan 0.000 0.436 87 P HA 0.024 nan 4.420 nan 0.000 0.271 87 P C 0.504 177.892 177.300 0.147 0.000 1.216 87 P CA -0.074 63.052 63.100 0.043 0.000 0.776 87 P CB 1.350 33.059 31.700 0.015 0.000 0.881 88 T N -1.563 113.107 114.554 0.192 0.000 3.035 88 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 88 T C 0.646 175.442 174.700 0.159 0.000 1.109 88 T CA 0.599 62.793 62.100 0.157 0.000 1.119 88 T CB -0.659 68.284 68.868 0.125 0.000 0.900 88 T HN 0.481 nan 8.240 nan 0.000 0.503 89 D N 1.071 121.612 120.400 0.235 0.000 2.507 89 D HA 0.157 4.796 4.640 -0.001 0.000 0.280 89 D C 0.511 176.926 176.300 0.192 0.000 1.219 89 D CA -1.000 53.133 54.000 0.222 0.000 1.085 89 D CB 0.039 41.020 40.800 0.302 0.000 1.134 89 D HN -0.076 nan 8.370 nan 0.000 0.583 90 N N -0.925 117.877 118.700 0.170 0.000 2.313 90 N HA 0.042 4.781 4.740 -0.001 0.000 0.207 90 N C -0.250 175.338 175.510 0.131 0.000 1.141 90 N CA -0.037 53.088 53.050 0.125 0.000 0.830 90 N CB -0.095 38.445 38.487 0.088 0.000 1.008 90 N HN 0.464 nan 8.380 nan 0.000 0.481 91 S N -0.167 115.650 115.700 0.195 0.000 2.580 91 S HA 0.564 5.034 4.470 -0.001 0.000 0.274 91 S C 0.278 174.984 174.600 0.177 0.000 1.329 91 S CA -0.889 57.398 58.200 0.144 0.000 1.036 91 S CB 1.998 65.269 63.200 0.119 0.000 0.919 91 S HN 0.193 nan 8.310 nan 0.000 0.515 92 A N 2.517 125.339 122.820 0.004 0.000 2.274 92 A HA 0.658 4.978 4.320 -0.001 0.000 0.309 92 A C -0.903 176.574 177.584 -0.178 0.000 1.226 92 A CA -0.807 51.221 52.037 -0.015 0.000 0.853 92 A CB -0.069 18.880 19.000 -0.084 0.000 1.146 92 A HN 0.823 nan 8.150 nan 0.000 0.518 93 W N 0.042 121.089 121.300 -0.422 0.000 2.992 93 W HA 0.699 5.358 4.660 -0.001 0.000 0.342 93 W C -0.160 175.906 176.519 -0.754 0.000 1.176 93 W CA -0.196 56.703 57.345 -0.744 0.000 1.118 93 W CB 1.704 30.411 29.460 -1.255 0.000 1.457 93 W HN 0.561 nan 8.180 nan 0.000 0.573 94 T N 0.699 114.751 114.554 -0.838 0.000 2.900 94 T HA 0.547 4.896 4.350 -0.001 0.000 0.295 94 T C -0.904 173.355 174.700 -0.735 0.000 1.044 94 T CA -0.638 60.972 62.100 -0.816 0.000 0.995 94 T CB 1.668 69.834 68.868 -1.169 0.000 1.072 94 T HN 0.165 nan 8.240 nan 0.000 0.473 95 T N 2.784 117.176 114.554 -0.269 0.000 2.771 95 T HA 0.511 4.861 4.350 -0.001 0.000 0.281 95 T C -0.931 173.717 174.700 -0.086 0.000 0.982 95 T CA -0.515 61.582 62.100 -0.003 0.000 0.978 95 T CB 0.751 69.731 68.868 0.186 0.000 0.930 95 T HN 0.516 nan 8.240 nan 0.000 0.447 96 D N 3.306 123.675 120.400 -0.053 0.000 2.336 96 D HA 0.185 4.825 4.640 -0.001 0.000 0.248 96 D C -0.043 176.260 176.300 0.005 0.000 1.326 96 D CA -0.490 53.514 54.000 0.006 0.000 0.973 96 D CB 0.260 41.095 40.800 0.058 0.000 1.255 96 D HN 0.521 nan 8.370 nan 0.000 0.558 97 N N 3.139 121.816 118.700 -0.038 0.000 2.688 97 N HA -0.217 4.522 4.740 -0.001 0.000 0.258 97 N C 0.924 176.160 175.510 -0.456 0.000 1.016 97 N CA 2.048 55.072 53.050 -0.045 0.000 0.747 97 N CB -0.983 37.575 38.487 0.117 0.000 0.895 97 N HN 0.831 nan 8.380 nan 0.000 0.543 98 G N -2.083 106.180 108.800 -0.894 0.000 2.176 98 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 98 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 98 G C 0.010 174.597 174.900 -0.522 0.000 0.979 98 G CA 0.253 44.365 45.100 -1.646 0.000 0.641 98 G HN 0.818 nan 8.290 nan 0.000 0.530 99 V N 0.740 120.538 119.914 -0.192 0.000 2.459 99 V HA 0.693 4.812 4.120 -0.001 0.000 0.295 99 V C -0.501 175.733 176.094 0.234 0.000 1.029 99 V CA -0.782 61.522 62.300 0.006 0.000 0.874 99 V CB 1.685 33.568 31.823 0.099 0.000 0.985 99 V HN 0.324 nan 8.190 nan 0.000 0.438 100 F N 7.633 127.632 119.950 0.082 0.000 2.347 100 F HA 0.661 5.187 4.527 -0.001 0.000 0.366 100 F C -0.473 175.494 175.800 0.277 0.000 1.107 100 F CA -0.982 57.062 58.000 0.073 0.000 1.058 100 F CB 0.655 39.589 39.000 -0.111 0.000 1.236 100 F HN 0.568 nan 8.300 nan 0.000 0.456 101 Y N 2.918 123.123 120.300 -0.159 0.000 2.524 101 Y HA 0.589 5.139 4.550 -0.001 0.000 0.344 101 Y C -0.772 174.786 175.900 -0.570 0.000 1.012 101 Y CA -1.667 56.311 58.100 -0.204 0.000 1.068 101 Y CB 0.929 39.194 38.460 -0.324 0.000 1.249 101 Y HN 0.452 nan 8.280 nan 0.000 0.468 102 K N 2.211 122.094 120.400 -0.863 0.000 2.298 102 K HA 0.173 4.493 4.320 -0.001 0.000 0.280 102 K C 0.304 176.534 176.600 -0.617 0.000 1.032 102 K CA -0.020 55.376 56.287 -1.486 0.000 0.958 102 K CB 0.419 31.868 32.500 -1.751 0.000 0.978 102 K HN 1.001 nan 8.250 nan 0.000 0.472 103 N N 1.686 120.034 118.700 -0.588 0.000 2.453 103 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 103 N C -0.367 175.028 175.510 -0.191 0.000 1.041 103 N CA 0.532 53.417 53.050 -0.276 0.000 0.900 103 N CB 0.172 38.509 38.487 -0.250 0.000 0.961 103 N HN 0.489 nan 8.380 nan 0.000 0.443 104 D N 0.100 120.337 120.400 -0.271 0.000 2.340 104 D HA 0.201 4.840 4.640 -0.001 0.000 0.240 104 D C -0.252 175.955 176.300 -0.155 0.000 1.001 104 D CA -0.688 53.208 54.000 -0.173 0.000 0.888 104 D CB 1.966 42.668 40.800 -0.165 0.000 1.310 104 D HN -0.159 nan 8.370 nan 0.000 0.474 105 V N -0.289 119.575 119.914 -0.083 0.000 3.385 105 V HA 0.944 5.064 4.120 -0.001 0.000 0.301 105 V C 0.667 176.734 176.094 -0.044 0.000 1.082 105 V CA 0.167 62.433 62.300 -0.058 0.000 1.085 105 V CB 0.466 32.265 31.823 -0.039 0.000 1.152 105 V HN 0.875 nan 8.190 nan 0.000 0.465 106 G N 0.674 109.464 108.800 -0.016 0.000 2.402 106 G HA2 0.104 4.064 3.960 -0.001 0.000 0.666 106 G HA3 0.104 4.064 3.960 -0.001 0.000 0.666 106 G C -0.539 174.408 174.900 0.078 0.000 1.402 106 G CA -0.340 44.776 45.100 0.027 0.000 0.920 106 G HN 1.244 nan 8.290 nan 0.000 0.651 107 S N 0.788 116.541 115.700 0.088 0.000 3.919 107 S HA 0.278 4.747 4.470 -0.001 0.000 0.245 107 S C 0.044 174.756 174.600 0.188 0.000 1.344 107 S CA -0.238 58.032 58.200 0.117 0.000 0.896 107 S CB -0.221 63.018 63.200 0.065 0.000 1.557 107 S HN 0.593 nan 8.310 nan 0.000 0.468 108 W N 2.767 124.092 121.300 0.042 0.000 2.181 108 W HA 0.491 5.150 4.660 -0.001 0.000 0.335 108 W C 0.455 177.039 176.519 0.108 0.000 1.310 108 W CA 0.000 57.392 57.345 0.078 0.000 1.226 108 W CB 0.458 29.978 29.460 0.100 0.000 1.155 108 W HN 0.458 nan 8.180 nan 0.000 0.565 109 G N 2.737 111.230 108.800 -0.511 0.000 2.566 109 G HA2 0.709 4.668 3.960 -0.001 0.000 0.311 109 G HA3 0.709 4.668 3.960 -0.001 0.000 0.311 109 G C -0.850 173.230 174.900 -1.367 0.000 1.322 109 G CA -0.134 44.583 45.100 -0.638 0.000 0.969 109 G HN 1.022 nan 8.290 nan 0.000 0.490 110 G N 0.041 108.071 108.800 -1.282 0.000 2.342 110 G HA2 0.450 4.410 3.960 -0.001 0.000 0.297 110 G HA3 0.450 4.410 3.960 -0.001 0.000 0.297 110 G C -1.814 172.816 174.900 -0.451 0.000 1.313 110 G CA -0.742 43.689 45.100 -1.115 0.000 0.830 110 G HN 0.565 nan 8.290 nan 0.000 0.506 111 I N 1.018 121.529 120.570 -0.098 0.000 2.404 111 I HA 0.461 4.631 4.170 -0.001 0.000 0.293 111 I C -0.344 175.857 176.117 0.140 0.000 0.992 111 I CA -0.942 60.370 61.300 0.020 0.000 1.149 111 I CB 1.479 39.483 38.000 0.006 0.000 1.315 111 I HN 0.264 nan 8.210 nan 0.000 0.446 112 I N 4.934 125.542 120.570 0.063 0.000 2.339 112 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 112 I C 0.740 176.785 176.117 -0.120 0.000 0.994 112 I CA -0.227 61.050 61.300 -0.038 0.000 1.191 112 I CB 1.445 39.367 38.000 -0.130 0.000 1.343 112 I HN 0.567 nan 8.210 nan 0.000 0.458 113 G N 7.241 115.977 108.800 -0.107 0.000 2.356 113 G HA2 0.551 4.511 3.960 -0.001 0.000 0.298 113 G HA3 0.551 4.511 3.960 -0.001 0.000 0.298 113 G C -0.358 174.265 174.900 -0.462 0.000 1.145 113 G CA -0.371 44.550 45.100 -0.298 0.000 0.850 113 G HN 0.383 nan 8.290 nan 0.000 0.487 114 I N 2.033 122.236 120.570 -0.611 0.000 2.339 114 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 114 I C -0.881 174.883 176.117 -0.588 0.000 0.994 114 I CA -1.158 59.872 61.300 -0.450 0.000 1.191 114 I CB 0.632 38.458 38.000 -0.291 0.000 1.343 114 I HN 0.370 nan 8.210 nan 0.000 0.458 115 Y N 4.153 124.401 120.300 -0.087 0.000 2.499 115 Y HA 0.445 4.994 4.550 -0.001 0.000 0.347 115 Y C 0.350 176.234 175.900 -0.027 0.000 0.987 115 Y CA -1.194 56.874 58.100 -0.052 0.000 1.044 115 Y CB 1.636 40.067 38.460 -0.049 0.000 1.245 115 Y HN 0.169 nan 8.280 nan 0.000 0.461 116 V N 2.217 122.208 119.914 0.128 0.000 2.540 116 V HA -0.081 4.038 4.120 -0.001 0.000 0.297 116 V C -0.145 176.014 176.094 0.108 0.000 1.024 116 V CA 0.407 62.760 62.300 0.089 0.000 1.105 116 V CB 0.336 32.190 31.823 0.052 0.000 0.938 116 V HN 0.685 nan 8.190 nan 0.000 0.482 117 D N 4.282 124.755 120.400 0.122 0.000 2.467 117 D HA 0.533 5.172 4.640 -0.001 0.000 0.220 117 D C 0.242 176.590 176.300 0.080 0.000 1.103 117 D CA 1.024 55.087 54.000 0.104 0.000 0.886 117 D CB 0.484 41.366 40.800 0.137 0.000 1.025 117 D HN 1.026 nan 8.370 nan 0.000 0.514 118 G N 3.012 111.838 108.800 0.043 0.000 2.719 118 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 118 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 118 G C -0.531 174.387 174.900 0.029 0.000 1.201 118 G CA -0.988 44.125 45.100 0.023 0.000 0.768 118 G HN 0.452 nan 8.290 nan 0.000 0.629 119 Q N 0.546 120.354 119.800 0.014 0.000 2.247 119 Q HA 0.112 4.451 4.340 -0.001 0.000 0.288 119 Q C 0.786 176.797 176.000 0.017 0.000 1.079 119 Q CA 0.971 56.781 55.803 0.011 0.000 0.932 119 Q CB 0.519 29.259 28.738 0.004 0.000 1.133 119 Q HN 0.682 nan 8.270 nan 0.000 0.377 120 Q N 0.762 120.568 119.800 0.011 0.000 2.248 120 Q HA 0.075 4.415 4.340 -0.001 0.000 0.324 120 Q C 0.544 176.534 176.000 -0.016 0.000 0.867 120 Q CA 0.017 55.824 55.803 0.007 0.000 1.101 120 Q CB 0.700 29.448 28.738 0.016 0.000 1.328 120 Q HN 0.733 nan 8.270 nan 0.000 0.408 121 T N -3.078 111.469 114.554 -0.010 0.000 3.160 121 T HA 0.041 4.390 4.350 -0.001 0.000 0.257 121 T C 0.969 175.662 174.700 -0.011 0.000 1.147 121 T CA 0.516 62.608 62.100 -0.014 0.000 1.064 121 T CB 0.004 68.867 68.868 -0.008 0.000 0.949 121 T HN 0.062 nan 8.240 nan 0.000 0.526 122 N N 1.111 119.806 118.700 -0.008 0.000 2.214 122 N HA 0.129 4.869 4.740 -0.001 0.000 0.214 122 N C -0.313 175.196 175.510 -0.002 0.000 1.132 122 N CA 0.022 53.071 53.050 -0.002 0.000 0.856 122 N CB 0.502 38.992 38.487 0.004 0.000 1.020 122 N HN 0.379 nan 8.380 nan 0.000 0.509 123 T N 2.998 117.538 114.554 -0.024 0.000 2.902 123 T HA 0.107 4.457 4.350 -0.001 0.000 0.301 123 T C -2.378 172.329 174.700 0.013 0.000 1.012 123 T CA -0.489 61.587 62.100 -0.039 0.000 1.151 123 T CB 0.847 69.618 68.868 -0.161 0.000 0.946 123 T HN 0.054 nan 8.240 nan 0.000 0.542 124 P HA 0.219 nan 4.420 nan 0.000 0.268 124 P C -2.451 174.951 177.300 0.171 0.000 1.205 124 P CA -1.377 61.788 63.100 0.109 0.000 0.771 124 P CB -0.244 31.527 31.700 0.118 0.000 0.858 125 P HA 0.302 nan 4.420 nan 0.000 0.268 125 P C 0.213 177.607 177.300 0.156 0.000 1.204 125 P CA 0.768 63.944 63.100 0.127 0.000 0.768 125 P CB 0.406 32.146 31.700 0.065 0.000 0.842 126 G N 2.041 110.969 108.800 0.213 0.000 2.320 126 G HA2 0.166 4.126 3.960 -0.001 0.000 0.296 126 G HA3 0.166 4.126 3.960 -0.001 0.000 0.296 126 G C -1.824 173.125 174.900 0.081 0.000 1.306 126 G CA -0.701 44.437 45.100 0.064 0.000 0.836 126 G HN 0.352 nan 8.290 nan 0.000 0.517 127 N N 0.079 118.712 118.700 -0.112 0.000 2.419 127 N HA 0.548 5.288 4.740 -0.001 0.000 0.277 127 N C -1.487 173.881 175.510 -0.235 0.000 1.006 127 N CA -0.031 52.991 53.050 -0.048 0.000 0.923 127 N CB 1.509 39.967 38.487 -0.048 0.000 1.140 127 N HN 0.407 nan 8.380 nan 0.000 0.488 128 Y N 0.114 120.412 120.300 -0.003 0.000 2.429 128 Y HA 0.442 4.992 4.550 -0.001 0.000 0.342 128 Y C 0.444 176.344 175.900 -0.000 0.000 1.004 128 Y CA -0.486 57.615 58.100 0.001 0.000 1.075 128 Y CB 2.142 40.602 38.460 0.000 0.000 1.214 128 Y HN 0.250 nan 8.280 nan 0.000 0.455 129 T N 3.900 118.526 114.554 0.119 0.000 2.912 129 T HA 0.512 4.862 4.350 -0.001 0.000 0.299 129 T C -1.863 172.875 174.700 0.063 0.000 1.052 129 T CA -0.616 61.524 62.100 0.066 0.000 0.996 129 T CB 1.651 70.535 68.868 0.026 0.000 1.070 129 T HN 0.390 nan 8.240 nan 0.000 0.465 130 L N 2.555 123.795 121.223 0.028 0.000 2.381 130 L HA 0.732 5.072 4.340 -0.001 0.000 0.274 130 L C -0.751 176.111 176.870 -0.014 0.000 0.988 130 L CA 0.020 54.860 54.840 0.001 0.000 0.824 130 L CB 1.855 43.893 42.059 -0.035 0.000 1.263 130 L HN 0.665 nan 8.230 nan 0.000 0.410 131 T N 6.391 120.943 114.554 -0.004 0.000 2.779 131 T HA 0.651 5.000 4.350 -0.001 0.000 0.280 131 T C -0.500 174.196 174.700 -0.008 0.000 0.987 131 T CA -0.252 61.849 62.100 0.001 0.000 0.966 131 T CB 0.886 69.768 68.868 0.023 0.000 0.933 131 T HN 0.461 nan 8.240 nan 0.000 0.442 132 L N 2.952 124.166 121.223 -0.015 0.000 2.356 132 L HA 0.535 4.874 4.340 -0.001 0.000 0.277 132 L C 0.056 176.949 176.870 0.038 0.000 0.996 132 L CA -0.746 54.082 54.840 -0.021 0.000 0.822 132 L CB 2.088 44.106 42.059 -0.068 0.000 1.256 132 L HN 0.571 nan 8.230 nan 0.000 0.413 133 T N 1.449 116.044 114.554 0.069 0.000 2.823 133 T HA 0.489 4.838 4.350 -0.001 0.000 0.279 133 T C 0.347 175.216 174.700 0.281 0.000 0.998 133 T CA -0.512 61.683 62.100 0.159 0.000 0.994 133 T CB 1.760 70.742 68.868 0.190 0.000 0.960 133 T HN 0.690 nan 8.240 nan 0.000 0.448 134 G N 0.741 109.709 108.800 0.279 0.000 2.503 134 G HA2 0.627 4.586 3.960 -0.001 0.000 0.257 134 G HA3 0.627 4.586 3.960 -0.001 0.000 0.257 134 G C 0.133 175.258 174.900 0.375 0.000 1.214 134 G CA 0.007 45.308 45.100 0.336 0.000 0.839 134 G HN 1.019 nan 8.290 nan 0.000 0.559 135 G N -0.463 108.556 108.800 0.365 0.000 2.364 135 G HA2 0.609 4.569 3.960 -0.001 0.000 0.286 135 G HA3 0.609 4.569 3.960 -0.001 0.000 0.286 135 G C -1.588 173.400 174.900 0.147 0.000 1.241 135 G CA -0.166 44.920 45.100 -0.024 0.000 0.887 135 G HN 1.414 nan 8.290 nan 0.000 0.484 136 Y N -2.102 118.098 120.300 -0.166 0.000 2.588 136 Y HA 0.784 5.334 4.550 -0.001 0.000 0.343 136 Y C -0.900 175.044 175.900 0.074 0.000 1.065 136 Y CA -2.122 55.998 58.100 0.034 0.000 1.038 136 Y CB 1.705 40.164 38.460 -0.002 0.000 1.297 136 Y HN 0.749 nan 8.280 nan 0.000 0.467 137 W N 3.313 124.687 121.300 0.125 0.000 2.438 137 W HA 0.767 5.426 4.660 -0.001 0.000 0.324 137 W C -1.307 175.199 176.519 -0.022 0.000 1.119 137 W CA -0.350 56.960 57.345 -0.058 0.000 1.221 137 W CB 1.686 30.938 29.460 -0.348 0.000 1.253 137 W HN 1.042 nan 8.180 nan 0.000 0.555 138 A N 0.000 122.398 122.820 -0.703 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 51.747 52.037 -0.483 0.000 0.836 138 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486