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 1ut1_1_C 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.159 174.900 -1.236 0.000 0.946 0 G CA 0.000 44.622 45.100 -0.797 0.000 0.502 1 S N -1.465 113.353 115.700 -1.470 0.000 2.596 1 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 1 S C -1.374 172.820 174.600 -0.677 0.000 1.155 1 S CA -0.743 56.861 58.200 -0.995 0.000 0.827 1 S CB 1.821 64.776 63.200 -0.408 0.000 1.130 1 S HN 1.477 nan 8.310 nan 0.000 0.467 2 F N 1.836 121.617 119.950 -0.283 0.000 2.427 2 F HA 0.545 5.072 4.527 -0.000 0.000 0.352 2 F C 0.044 175.726 175.800 -0.197 0.000 1.100 2 F CA 0.179 58.140 58.000 -0.064 0.000 1.191 2 F CB 1.064 40.134 39.000 0.117 0.000 1.128 2 F HN 0.655 nan 8.300 nan 0.000 0.533 3 T N 8.036 121.975 114.554 -1.024 0.000 2.770 3 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 3 T C -2.602 171.289 174.700 -1.348 0.000 0.997 3 T CA -1.374 60.114 62.100 -1.020 0.000 0.949 3 T CB 1.161 69.310 68.868 -1.198 0.000 0.941 3 T HN 0.323 nan 8.240 nan 0.000 0.457 4 P HA 0.269 nan 4.420 nan 0.000 0.267 4 P C -0.528 176.597 177.300 -0.291 0.000 1.209 4 P CA -0.042 62.801 63.100 -0.428 0.000 0.763 4 P CB 0.545 32.235 31.700 -0.017 0.000 0.816 5 S N 2.439 118.043 115.700 -0.160 0.000 2.465 5 S HA 0.585 5.055 4.470 -0.000 0.000 0.186 5 S C -0.526 174.116 174.600 0.070 0.000 0.839 5 S CA 0.213 58.396 58.200 -0.028 0.000 1.037 5 S CB -0.702 62.507 63.200 0.015 0.000 1.407 5 S HN 0.764 nan 8.310 nan 0.000 0.396 6 G N 1.965 110.815 108.800 0.083 0.000 2.352 6 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 6 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 6 G C -0.479 174.481 174.900 0.101 0.000 1.308 6 G CA 0.184 45.349 45.100 0.109 0.000 0.892 6 G HN 1.228 nan 8.290 nan 0.000 0.504 7 T N -2.600 112.016 114.554 0.103 0.000 2.889 7 T HA 0.795 5.145 4.350 -0.000 0.000 0.278 7 T C -0.232 174.524 174.700 0.093 0.000 0.995 7 T CA -0.149 62.002 62.100 0.084 0.000 0.966 7 T CB 1.886 70.793 68.868 0.065 0.000 1.237 7 T HN 0.822 nan 8.240 nan 0.000 0.591 8 T N 0.360 114.956 114.554 0.070 0.000 2.824 8 T HA 0.689 5.039 4.350 -0.000 0.000 0.282 8 T C -0.004 174.720 174.700 0.040 0.000 0.993 8 T CA -0.704 61.433 62.100 0.062 0.000 0.967 8 T CB 1.289 70.192 68.868 0.057 0.000 0.960 8 T HN 1.019 nan 8.240 nan 0.000 0.441 9 G N 1.405 110.222 108.800 0.029 0.000 2.415 9 G HA2 0.581 4.541 3.960 -0.000 0.000 0.327 9 G HA3 0.581 4.541 3.960 -0.000 0.000 0.327 9 G C -0.714 174.183 174.900 -0.004 0.000 1.182 9 G CA -0.539 44.567 45.100 0.010 0.000 0.924 9 G HN 0.609 nan 8.290 nan 0.000 0.470 10 T N 1.538 116.088 114.554 -0.007 0.000 2.786 10 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 10 T C 0.013 174.701 174.700 -0.019 0.000 0.992 10 T CA -0.222 61.871 62.100 -0.010 0.000 0.954 10 T CB 1.408 70.276 68.868 0.000 0.000 0.934 10 T HN 0.376 nan 8.240 nan 0.000 0.440 11 T N 5.094 119.630 114.554 -0.030 0.000 2.767 11 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 11 T C 0.003 174.696 174.700 -0.012 0.000 0.963 11 T CA -0.596 61.481 62.100 -0.038 0.000 1.019 11 T CB 0.521 69.347 68.868 -0.071 0.000 0.923 11 T HN 0.375 nan 8.240 nan 0.000 0.468 12 K N 2.454 122.851 120.400 -0.005 0.000 2.316 12 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 12 K C -1.355 175.259 176.600 0.024 0.000 0.934 12 K CA -1.007 55.292 56.287 0.020 0.000 0.802 12 K CB 2.209 34.718 32.500 0.016 0.000 1.171 12 K HN 0.262 nan 8.250 nan 0.000 0.426 13 L N 0.907 122.167 121.223 0.062 0.000 2.493 13 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 13 L C -1.281 175.659 176.870 0.117 0.000 0.954 13 L CA 0.009 54.882 54.840 0.055 0.000 0.844 13 L CB 2.479 44.547 42.059 0.015 0.000 1.302 13 L HN 0.540 nan 8.230 nan 0.000 0.405 14 T N 4.127 118.731 114.554 0.083 0.000 2.767 14 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 14 T C -0.487 174.267 174.700 0.090 0.000 0.963 14 T CA -0.275 61.891 62.100 0.110 0.000 1.019 14 T CB 1.156 70.062 68.868 0.063 0.000 0.923 14 T HN 0.372 nan 8.240 nan 0.000 0.468 15 V N 4.629 124.629 119.914 0.143 0.000 2.427 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 15 V C 0.721 176.861 176.094 0.076 0.000 1.034 15 V CA -0.627 61.713 62.300 0.067 0.000 0.893 15 V CB 1.525 33.354 31.823 0.010 0.000 0.982 15 V HN 1.114 nan 8.190 nan 0.000 0.452 16 T N 1.258 115.835 114.554 0.038 0.000 2.831 16 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 16 T C -0.441 174.272 174.700 0.022 0.000 1.070 16 T CA -0.893 61.227 62.100 0.033 0.000 1.010 16 T CB 2.186 71.069 68.868 0.024 0.000 1.264 16 T HN 0.472 nan 8.240 nan 0.000 0.532 17 E N 0.382 120.594 120.200 0.019 0.000 2.602 17 E HA 0.333 4.683 4.350 -0.000 0.000 0.255 17 E C 1.185 177.790 176.600 0.009 0.000 1.268 17 E CA -0.703 55.704 56.400 0.013 0.000 1.007 17 E CB 0.786 30.493 29.700 0.012 0.000 1.208 17 E HN 0.667 nan 8.360 nan 0.000 0.584 18 K N -0.040 120.363 120.400 0.006 0.000 2.057 18 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 18 K C 1.124 177.727 176.600 0.005 0.000 1.049 18 K CA 0.788 57.078 56.287 0.005 0.000 0.931 18 K CB -0.188 32.314 32.500 0.003 0.000 0.714 18 K HN 0.353 nan 8.250 nan 0.000 0.440 19 C N 3.783 123.086 119.300 0.006 0.000 2.442 19 C HA 0.129 4.589 4.460 -0.000 0.000 0.362 19 C C -0.253 174.741 174.990 0.007 0.000 1.242 19 C CA -0.534 58.487 59.018 0.005 0.000 1.741 19 C CB -1.280 26.463 27.740 0.005 0.000 2.378 19 C HN 0.325 nan 8.230 nan 0.000 0.549 20 Q N 4.826 124.630 119.800 0.007 0.000 2.337 20 Q HA 0.709 5.048 4.340 -0.000 0.000 0.270 20 Q C -1.731 174.274 176.000 0.007 0.000 1.043 20 Q CA -0.824 54.984 55.803 0.008 0.000 0.794 20 Q CB 1.797 30.540 28.738 0.009 0.000 1.281 20 Q HN 0.457 nan 8.270 nan 0.000 0.446 21 V N 2.887 122.806 119.914 0.008 0.000 2.350 21 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 21 V C -0.154 175.944 176.094 0.007 0.000 1.014 21 V CA -0.699 61.605 62.300 0.006 0.000 0.831 21 V CB 1.293 33.119 31.823 0.005 0.000 1.000 21 V HN 0.781 nan 8.190 nan 0.000 0.433 22 R N 4.194 124.697 120.500 0.006 0.000 2.267 22 R HA 0.574 4.914 4.340 -0.000 0.000 0.319 22 R C -1.371 174.931 176.300 0.004 0.000 1.067 22 R CA -0.150 55.953 56.100 0.005 0.000 0.936 22 R CB 1.081 31.384 30.300 0.005 0.000 1.006 22 R HN 0.509 nan 8.270 nan 0.000 0.452 23 V N 5.362 125.278 119.914 0.004 0.000 2.444 23 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 23 V C 0.740 176.835 176.094 0.002 0.000 1.022 23 V CA 0.298 62.600 62.300 0.003 0.000 0.850 23 V CB 0.977 32.802 31.823 0.002 0.000 0.992 23 V HN 1.176 nan 8.190 nan 0.000 0.426 24 G N 5.280 114.081 108.800 0.002 0.000 2.542 24 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 24 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 24 G C -0.483 174.418 174.900 0.001 0.000 1.286 24 G CA -0.037 45.064 45.100 0.001 0.000 0.904 24 G HN 0.739 nan 8.290 nan 0.000 0.577 25 D N 0.334 120.735 120.400 0.001 0.000 2.423 25 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 25 D C 1.092 177.393 176.300 0.002 0.000 1.142 25 D CA 0.149 54.149 54.000 0.001 0.000 0.884 25 D CB 0.389 41.189 40.800 0.001 0.000 1.199 25 D HN 0.549 nan 8.370 nan 0.000 0.438 26 L N 1.791 123.014 121.223 0.001 0.000 2.513 26 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 26 L C 0.833 177.704 176.870 0.001 0.000 1.187 26 L CA 0.467 55.308 54.840 0.001 0.000 0.895 26 L CB 0.020 42.079 42.059 -0.000 0.000 1.147 26 L HN 0.480 nan 8.230 nan 0.000 0.483 27 T N 0.888 115.444 114.554 0.003 0.000 2.903 27 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 27 T C -0.423 174.279 174.700 0.004 0.000 1.093 27 T CA -0.840 61.262 62.100 0.004 0.000 1.002 27 T CB 1.577 70.449 68.868 0.007 0.000 1.127 27 T HN 0.105 nan 8.240 nan 0.000 0.488 28 V N 2.695 122.610 119.914 0.002 0.000 2.485 28 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 28 V C 0.840 176.937 176.094 0.005 0.000 1.022 28 V CA 0.281 62.580 62.300 -0.001 0.000 1.067 28 V CB -0.317 31.501 31.823 -0.008 0.000 0.967 28 V HN 1.221 nan 8.190 nan 0.000 0.479 29 A N 6.080 128.902 122.820 0.004 0.000 2.498 29 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 29 A C -0.590 176.994 177.584 0.000 0.000 1.075 29 A CA -0.909 51.134 52.037 0.009 0.000 0.714 29 A CB 1.817 20.825 19.000 0.013 0.000 1.299 29 A HN 0.731 nan 8.150 nan 0.000 0.407 30 K N 0.380 120.778 120.400 -0.002 0.000 2.477 30 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 30 K C -0.477 176.118 176.600 -0.008 0.000 0.952 30 K CA -0.596 55.685 56.287 -0.011 0.000 0.826 30 K CB 2.307 34.792 32.500 -0.025 0.000 1.331 30 K HN 0.889 nan 8.250 nan 0.000 0.437 31 T N -1.507 113.043 114.554 -0.007 0.000 2.882 31 T HA 0.145 4.495 4.350 -0.000 0.000 0.287 31 T C 1.208 175.899 174.700 -0.015 0.000 1.014 31 T CA -0.629 61.468 62.100 -0.005 0.000 1.049 31 T CB 0.928 69.795 68.868 -0.002 0.000 1.001 31 T HN 0.739 nan 8.240 nan 0.000 0.525 32 R N 1.009 121.501 120.500 -0.013 0.000 2.193 32 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 32 R C 2.222 178.510 176.300 -0.020 0.000 1.110 32 R CA 1.279 57.364 56.100 -0.025 0.000 0.988 32 R CB -1.218 29.072 30.300 -0.016 0.000 0.871 32 R HN 0.751 nan 8.270 nan 0.000 0.458 33 G N 1.352 110.146 108.800 -0.011 0.000 2.470 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 33 G C 1.239 176.134 174.900 -0.008 0.000 1.121 33 G CA 0.172 45.268 45.100 -0.007 0.000 0.766 33 G HN 0.421 nan 8.290 nan 0.000 0.553 34 Q N -0.514 119.279 119.800 -0.011 0.000 2.472 34 Q HA 0.220 4.560 4.340 -0.000 0.000 0.208 34 Q C 0.906 176.898 176.000 -0.012 0.000 0.958 34 Q CA -0.026 55.771 55.803 -0.010 0.000 0.932 34 Q CB 0.093 28.825 28.738 -0.010 0.000 1.007 34 Q HN 0.404 nan 8.270 nan 0.000 0.508 35 L N 2.526 123.737 121.223 -0.020 0.000 2.727 35 L HA 0.120 4.460 4.340 -0.000 0.000 0.237 35 L C 0.568 177.434 176.870 -0.007 0.000 1.370 35 L CA -0.438 54.388 54.840 -0.024 0.000 1.248 35 L CB -0.796 41.233 42.059 -0.051 0.000 1.556 35 L HN 0.118 nan 8.230 nan 0.000 0.420 36 T N -4.574 109.981 114.554 0.002 0.000 2.816 36 T HA 0.153 4.503 4.350 -0.000 0.000 0.282 36 T C 0.202 174.912 174.700 0.017 0.000 0.993 36 T CA -0.907 61.197 62.100 0.007 0.000 0.994 36 T CB 1.494 70.365 68.868 0.005 0.000 1.025 36 T HN 0.045 nan 8.240 nan 0.000 0.529 37 D N 0.466 120.875 120.400 0.015 0.000 2.533 37 D HA 0.269 4.909 4.640 -0.000 0.000 0.236 37 D C 1.271 177.585 176.300 0.023 0.000 1.137 37 D CA 1.364 55.376 54.000 0.019 0.000 0.867 37 D CB 0.160 40.964 40.800 0.007 0.000 1.170 37 D HN 1.082 nan 8.370 nan 0.000 0.474 38 A N 2.146 124.992 122.820 0.043 0.000 3.153 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.265 38 A C 0.891 178.543 177.584 0.113 0.000 1.212 38 A CA 1.186 53.253 52.037 0.051 0.000 1.018 38 A CB -2.141 16.834 19.000 -0.041 0.000 1.130 38 A HN 1.119 nan 8.150 nan 0.000 0.873 39 A N 0.555 123.431 122.820 0.092 0.000 2.511 39 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 39 A C -1.323 176.344 177.584 0.139 0.000 1.069 39 A CA -0.157 51.933 52.037 0.089 0.000 0.763 39 A CB -0.129 18.894 19.000 0.039 0.000 1.001 39 A HN 0.545 nan 8.150 nan 0.000 0.498 40 P HA 0.232 nan 4.420 nan 0.000 0.275 40 P C 0.273 177.534 177.300 -0.065 0.000 1.227 40 P CA -0.024 63.106 63.100 0.049 0.000 0.781 40 P CB 0.984 32.725 31.700 0.069 0.000 0.906 41 I N 0.772 121.238 120.570 -0.174 0.000 2.947 41 I HA 0.298 4.468 4.170 -0.000 0.000 0.263 41 I C 1.272 177.300 176.117 -0.148 0.000 1.130 41 I CA 0.715 61.931 61.300 -0.140 0.000 1.448 41 I CB 0.119 38.033 38.000 -0.142 0.000 1.222 41 I HN 0.524 nan 8.210 nan 0.000 0.453 42 G N 0.852 109.518 108.800 -0.223 0.000 2.328 42 G HA2 0.329 4.289 3.960 -0.000 0.000 0.295 42 G HA3 0.329 4.289 3.960 -0.000 0.000 0.295 42 G C -3.183 171.585 174.900 -0.218 0.000 1.413 42 G CA -0.546 44.449 45.100 -0.174 0.000 0.817 42 G HN -0.235 nan 8.290 nan 0.000 0.546 43 P HA 0.682 nan 4.420 nan 0.000 0.285 43 P C -0.968 176.269 177.300 -0.105 0.000 1.269 43 P CA -0.732 62.291 63.100 -0.128 0.000 0.844 43 P CB 2.379 34.034 31.700 -0.076 0.000 1.094 44 V N 1.052 120.911 119.914 -0.092 0.000 2.525 44 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 44 V C 0.435 176.512 176.094 -0.028 0.000 1.034 44 V CA -0.559 61.704 62.300 -0.062 0.000 0.863 44 V CB 1.655 33.432 31.823 -0.078 0.000 0.999 44 V HN 0.739 nan 8.190 nan 0.000 0.423 45 T N 2.228 116.769 114.554 -0.021 0.000 2.897 45 T HA 0.726 5.076 4.350 -0.000 0.000 0.294 45 T C -0.486 174.222 174.700 0.013 0.000 1.004 45 T CA -0.546 61.540 62.100 -0.024 0.000 1.106 45 T CB 1.524 70.372 68.868 -0.033 0.000 0.949 45 T HN 0.366 nan 8.240 nan 0.000 0.520 46 V N 3.059 122.975 119.914 0.005 0.000 2.638 46 V HA 0.617 4.737 4.120 -0.000 0.000 0.306 46 V C -0.735 175.370 176.094 0.018 0.000 1.052 46 V CA -0.772 61.587 62.300 0.099 0.000 0.885 46 V CB 1.777 33.807 31.823 0.345 0.000 0.999 46 V HN 1.002 nan 8.190 nan 0.000 0.424 47 Q N 3.289 123.132 119.800 0.071 0.000 2.294 47 Q HA 0.755 5.095 4.340 -0.000 0.000 0.264 47 Q C -0.795 175.268 176.000 0.106 0.000 0.992 47 Q CA -0.060 55.767 55.803 0.040 0.000 0.747 47 Q CB 1.872 30.610 28.738 -0.001 0.000 1.262 47 Q HN 1.034 nan 8.270 nan 0.000 0.452 48 A N 3.444 126.351 122.820 0.145 0.000 2.303 48 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 48 A C -1.155 176.488 177.584 0.098 0.000 1.149 48 A CA -0.522 51.609 52.037 0.156 0.000 0.822 48 A CB 0.535 19.669 19.000 0.222 0.000 1.131 48 A HN 0.896 nan 8.150 nan 0.000 0.493 49 L N -0.963 120.308 121.223 0.080 0.000 2.472 49 L HA 0.837 5.177 4.340 -0.000 0.000 0.260 49 L C 0.405 177.295 176.870 0.034 0.000 0.963 49 L CA 0.500 55.369 54.840 0.049 0.000 0.829 49 L CB 1.908 43.989 42.059 0.037 0.000 1.348 49 L HN 1.841 nan 8.230 nan 0.000 0.408 50 G N 1.233 110.041 108.800 0.014 0.000 2.159 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 50 G C 0.389 175.264 174.900 -0.042 0.000 0.977 50 G CA 0.250 45.343 45.100 -0.011 0.000 0.652 50 G HN 0.919 nan 8.290 nan 0.000 0.531 51 C N 0.886 120.172 119.300 -0.023 0.000 2.563 51 C HA 0.318 4.778 4.460 -0.000 0.000 0.307 51 C C 1.829 176.794 174.990 -0.042 0.000 1.371 51 C CA -0.242 58.744 59.018 -0.053 0.000 1.772 51 C CB -0.542 27.202 27.740 0.007 0.000 2.283 51 C HN 0.461 nan 8.230 nan 0.000 0.570 52 D N 2.104 122.483 120.400 -0.035 0.000 2.221 52 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 52 D C 1.883 178.158 176.300 -0.042 0.000 0.982 52 D CA 1.542 55.527 54.000 -0.025 0.000 0.857 52 D CB 0.126 40.915 40.800 -0.019 0.000 0.934 52 D HN 0.584 nan 8.370 nan 0.000 0.475 53 A N -0.183 122.594 122.820 -0.072 0.000 2.465 53 A HA 0.160 4.480 4.320 -0.000 0.000 0.255 53 A C 0.562 178.083 177.584 -0.105 0.000 1.274 53 A CA -0.146 51.843 52.037 -0.079 0.000 0.920 53 A CB 0.507 19.458 19.000 -0.081 0.000 1.033 53 A HN -0.104 nan 8.150 nan 0.000 0.516 54 R N -0.127 120.299 120.500 -0.124 0.000 2.854 54 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 54 R C -1.046 175.232 176.300 -0.036 0.000 0.994 54 R CA -0.560 55.462 56.100 -0.131 0.000 0.945 54 R CB 0.730 30.817 30.300 -0.355 0.000 1.194 54 R HN 0.348 nan 8.270 nan 0.000 0.476 55 Q N 0.999 120.824 119.800 0.042 0.000 2.314 55 Q HA 0.244 4.584 4.340 -0.000 0.000 0.257 55 Q C -0.121 175.945 176.000 0.110 0.000 0.975 55 Q CA -0.396 55.429 55.803 0.036 0.000 0.933 55 Q CB 1.455 30.249 28.738 0.093 0.000 1.195 55 Q HN 0.219 nan 8.270 nan 0.000 0.426 56 V N 2.245 122.174 119.914 0.026 0.000 2.788 56 V HA 0.264 4.384 4.120 -0.000 0.000 0.307 56 V C 0.215 176.436 176.094 0.211 0.000 1.069 56 V CA 0.423 62.816 62.300 0.155 0.000 1.173 56 V CB 0.763 32.694 31.823 0.181 0.000 0.925 56 V HN 0.871 nan 8.190 nan 0.000 0.492 57 A N 5.591 128.667 122.820 0.426 0.000 2.556 57 A HA 0.899 5.219 4.320 -0.000 0.000 0.294 57 A C -1.326 176.610 177.584 0.587 0.000 1.091 57 A CA -0.676 51.693 52.037 0.554 0.000 0.704 57 A CB 1.492 20.913 19.000 0.702 0.000 1.300 57 A HN 0.680 nan 8.150 nan 0.000 0.406 58 L N 0.891 122.378 121.223 0.440 0.000 2.386 58 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 58 L C -0.214 176.603 176.870 -0.088 0.000 0.993 58 L CA -0.560 54.414 54.840 0.224 0.000 0.819 58 L CB 2.229 44.392 42.059 0.174 0.000 1.294 58 L HN 0.789 nan 8.230 nan 0.000 0.414 59 K N 2.184 122.360 120.400 -0.373 0.000 2.292 59 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 59 K C -0.604 175.869 176.600 -0.211 0.000 0.940 59 K CA -0.440 55.523 56.287 -0.539 0.000 0.811 59 K CB 1.908 33.706 32.500 -1.170 0.000 1.120 59 K HN 0.690 nan 8.250 nan 0.000 0.428 60 A N 3.483 126.244 122.820 -0.097 0.000 2.351 60 A HA 0.206 4.526 4.320 -0.000 0.000 0.257 60 A C -0.520 177.150 177.584 0.144 0.000 1.087 60 A CA -0.418 51.650 52.037 0.051 0.000 0.798 60 A CB 0.270 19.414 19.000 0.240 0.000 1.033 60 A HN 0.843 nan 8.150 nan 0.000 0.488 61 D N 0.560 121.033 120.400 0.122 0.000 2.390 61 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 61 D C 1.433 177.850 176.300 0.194 0.000 1.189 61 D CA 0.689 54.766 54.000 0.128 0.000 0.887 61 D CB 0.608 41.446 40.800 0.063 0.000 1.198 61 D HN 0.521 nan 8.370 nan 0.000 0.444 62 T N 0.245 114.877 114.554 0.130 0.000 2.803 62 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 62 T C 0.765 175.337 174.700 -0.215 0.000 1.052 62 T CA 1.453 63.534 62.100 -0.031 0.000 1.136 62 T CB -0.203 68.656 68.868 -0.014 0.000 0.864 62 T HN 0.484 nan 8.240 nan 0.000 0.467 63 D N 0.442 120.797 120.400 -0.075 0.000 2.325 63 D HA 0.039 4.679 4.640 -0.000 0.000 0.234 63 D C 0.774 177.039 176.300 -0.058 0.000 1.122 63 D CA -0.003 53.981 54.000 -0.026 0.000 0.850 63 D CB -0.336 40.484 40.800 0.034 0.000 0.921 63 D HN 0.191 nan 8.370 nan 0.000 0.513 64 N N -0.137 118.395 118.700 -0.280 0.000 2.197 64 N HA 0.175 4.915 4.740 -0.000 0.000 0.228 64 N C -0.675 174.274 175.510 -0.935 0.000 1.212 64 N CA -0.218 52.495 53.050 -0.562 0.000 0.883 64 N CB 0.889 39.308 38.487 -0.112 0.000 1.107 64 N HN 0.352 nan 8.380 nan 0.000 0.519 65 F N 0.050 119.412 119.950 -0.981 0.000 2.713 65 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 65 F C -1.492 174.236 175.800 -0.120 0.000 1.141 65 F CA -1.192 56.413 58.000 -0.658 0.000 0.939 65 F CB 1.263 40.008 39.000 -0.425 0.000 1.325 65 F HN -0.172 nan 8.300 nan 0.000 0.453 66 E N 1.772 122.087 120.200 0.191 0.000 2.302 66 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 66 E C -0.693 176.036 176.600 0.215 0.000 0.897 66 E CA -0.670 55.834 56.400 0.174 0.000 0.809 66 E CB 1.862 31.734 29.700 0.287 0.000 1.270 66 E HN 0.943 nan 8.360 nan 0.000 0.410 67 Q N 1.515 121.462 119.800 0.245 0.000 2.015 67 Q HA -0.304 4.036 4.340 -0.000 0.000 0.393 67 Q C 1.148 177.182 176.000 0.057 0.000 0.701 67 Q CA 2.011 57.912 55.803 0.164 0.000 0.921 67 Q CB -1.590 27.205 28.738 0.094 0.000 2.909 67 Q HN 0.811 nan 8.270 nan 0.000 0.814 68 G N 0.627 109.422 108.800 -0.008 0.000 3.042 68 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 68 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 68 G C -0.190 174.602 174.900 -0.179 0.000 1.166 68 G CA 0.044 45.081 45.100 -0.104 0.000 0.767 68 G HN 0.051 nan 8.290 nan 0.000 0.546 69 K N 0.178 120.526 120.400 -0.088 0.000 2.159 69 K HA 0.537 4.857 4.320 -0.000 0.000 0.266 69 K C -1.275 175.301 176.600 -0.040 0.000 0.975 69 K CA -0.552 55.758 56.287 0.039 0.000 0.865 69 K CB 1.668 34.328 32.500 0.267 0.000 1.087 69 K HN 0.054 nan 8.250 nan 0.000 0.446 70 F N 2.719 122.796 119.950 0.212 0.000 2.470 70 F HA 0.547 5.073 4.527 -0.000 0.000 0.329 70 F C -0.134 175.751 175.800 0.142 0.000 1.072 70 F CA -0.755 57.259 58.000 0.023 0.000 0.989 70 F CB 1.074 40.037 39.000 -0.061 0.000 1.193 70 F HN 0.408 nan 8.300 nan 0.000 0.481 71 F N 0.061 120.145 119.950 0.224 0.000 2.678 71 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 71 F C -1.932 173.881 175.800 0.021 0.000 1.118 71 F CA -1.536 56.463 58.000 -0.002 0.000 0.959 71 F CB 0.422 39.212 39.000 -0.351 0.000 1.305 71 F HN 0.107 nan 8.300 nan 0.000 0.443 72 L N 2.826 124.183 121.223 0.223 0.000 2.417 72 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 72 L C -0.350 176.744 176.870 0.373 0.000 1.158 72 L CA -0.180 54.789 54.840 0.216 0.000 0.819 72 L CB 1.020 43.187 42.059 0.180 0.000 1.112 72 L HN 0.687 nan 8.230 nan 0.000 0.458 73 I N 0.959 121.704 120.570 0.292 0.000 2.474 73 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 73 I C 0.259 176.356 176.117 -0.034 0.000 1.005 73 I CA 0.123 61.547 61.300 0.206 0.000 1.113 73 I CB 1.861 39.965 38.000 0.174 0.000 1.289 73 I HN 0.587 nan 8.210 nan 0.000 0.436 74 S N 3.771 119.266 115.700 -0.341 0.000 2.576 74 S HA 0.025 4.495 4.470 -0.000 0.000 0.272 74 S C 0.816 175.225 174.600 -0.318 0.000 1.352 74 S CA -0.017 57.746 58.200 -0.729 0.000 1.021 74 S CB 0.366 63.136 63.200 -0.718 0.000 0.887 74 S HN 0.690 nan 8.310 nan 0.000 0.542 75 D N 1.445 121.675 120.400 -0.284 0.000 2.350 75 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 75 D C 1.551 177.778 176.300 -0.121 0.000 0.968 75 D CA 0.967 54.877 54.000 -0.150 0.000 0.894 75 D CB -0.425 40.306 40.800 -0.116 0.000 0.909 75 D HN 0.819 nan 8.370 nan 0.000 0.520 76 N N -0.019 118.591 118.700 -0.150 0.000 2.461 76 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 76 N C -0.081 175.380 175.510 -0.081 0.000 1.134 76 N CA 0.268 53.257 53.050 -0.101 0.000 0.878 76 N CB -0.228 38.201 38.487 -0.096 0.000 0.972 76 N HN 0.009 nan 8.380 nan 0.000 0.456 77 N N -0.827 117.821 118.700 -0.085 0.000 2.900 77 N HA -0.220 4.520 4.740 -0.000 0.000 0.240 77 N C 0.661 176.143 175.510 -0.045 0.000 0.953 77 N CA 1.234 54.254 53.050 -0.050 0.000 0.950 77 N CB -0.682 37.785 38.487 -0.032 0.000 1.102 77 N HN 0.440 nan 8.380 nan 0.000 0.593 78 R N -0.247 120.212 120.500 -0.068 0.000 2.144 78 R HA 0.126 4.466 4.340 -0.000 0.000 0.195 78 R C -0.486 175.763 176.300 -0.085 0.000 1.077 78 R CA 0.098 56.157 56.100 -0.068 0.000 1.120 78 R CB 0.226 30.492 30.300 -0.056 0.000 1.060 78 R HN 0.122 nan 8.270 nan 0.000 0.520 79 D N 2.678 123.034 120.400 -0.073 0.000 2.390 79 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 79 D C -0.418 175.913 176.300 0.052 0.000 1.144 79 D CA 0.737 54.734 54.000 -0.006 0.000 0.880 79 D CB 1.097 41.936 40.800 0.065 0.000 1.182 79 D HN -0.022 nan 8.370 nan 0.000 0.451 80 K N 1.235 121.600 120.400 -0.058 0.000 2.207 80 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 80 K C -0.760 175.734 176.600 -0.177 0.000 0.941 80 K CA -1.020 55.116 56.287 -0.251 0.000 0.825 80 K CB 2.060 33.996 32.500 -0.940 0.000 1.119 80 K HN 0.125 nan 8.250 nan 0.000 0.430 81 L N 3.506 124.653 121.223 -0.127 0.000 2.388 81 L HA 0.348 4.688 4.340 -0.000 0.000 0.267 81 L C -1.567 175.273 176.870 -0.051 0.000 0.995 81 L CA -0.409 54.344 54.840 -0.146 0.000 0.864 81 L CB 0.300 42.191 42.059 -0.280 0.000 1.216 81 L HN 0.480 nan 8.230 nan 0.000 0.430 82 Y N 4.173 124.535 120.300 0.103 0.000 2.511 82 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 82 Y C 0.705 176.680 175.900 0.124 0.000 1.177 82 Y CA 0.339 58.543 58.100 0.173 0.000 1.422 82 Y CB 0.905 39.436 38.460 0.119 0.000 1.271 82 Y HN 0.506 nan 8.280 nan 0.000 0.550 83 V N 0.433 120.528 119.914 0.302 0.000 3.078 83 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 83 V C -0.937 175.265 176.094 0.179 0.000 1.138 83 V CA -1.222 61.183 62.300 0.175 0.000 1.007 83 V CB 2.307 34.168 31.823 0.062 0.000 1.045 83 V HN 0.667 nan 8.190 nan 0.000 0.432 84 N N 2.146 120.921 118.700 0.126 0.000 2.405 84 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 84 N C -0.752 174.743 175.510 -0.025 0.000 1.075 84 N CA -0.335 52.768 53.050 0.088 0.000 0.884 84 N CB 2.191 40.742 38.487 0.107 0.000 1.194 84 N HN 1.025 nan 8.380 nan 0.000 0.491 85 I N -1.343 119.082 120.570 -0.242 0.000 2.406 85 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 85 I C -0.457 175.374 176.117 -0.477 0.000 0.999 85 I CA -0.752 60.246 61.300 -0.504 0.000 1.124 85 I CB 1.886 39.305 38.000 -0.968 0.000 1.289 85 I HN 0.242 nan 8.210 nan 0.000 0.441 86 R N 7.418 127.790 120.500 -0.214 0.000 2.522 86 R HA 0.538 4.878 4.340 -0.000 0.000 0.283 86 R C -2.972 173.313 176.300 -0.025 0.000 1.074 86 R CA -1.619 54.445 56.100 -0.060 0.000 0.925 86 R CB 2.820 33.163 30.300 0.072 0.000 1.205 86 R HN 0.483 nan 8.270 nan 0.000 0.436 87 P HA 0.015 nan 4.420 nan 0.000 0.272 87 P C 0.477 177.875 177.300 0.165 0.000 1.223 87 P CA 0.010 63.152 63.100 0.070 0.000 0.784 87 P CB 1.136 32.853 31.700 0.029 0.000 0.923 88 T N -2.595 112.085 114.554 0.209 0.000 3.088 88 T HA -0.072 4.278 4.350 -0.000 0.000 0.259 88 T C 0.771 175.566 174.700 0.158 0.000 1.122 88 T CA 0.711 62.904 62.100 0.155 0.000 1.095 88 T CB -0.715 68.222 68.868 0.115 0.000 0.930 88 T HN 0.412 nan 8.240 nan 0.000 0.508 89 D N 1.748 122.290 120.400 0.237 0.000 2.342 89 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 89 D C 0.660 177.080 176.300 0.201 0.000 1.101 89 D CA -0.009 54.125 54.000 0.224 0.000 0.837 89 D CB -1.642 39.342 40.800 0.307 0.000 0.938 89 D HN 0.748 nan 8.370 nan 0.000 0.508 90 N N -0.101 118.705 118.700 0.177 0.000 2.701 90 N HA -0.299 4.441 4.740 -0.000 0.000 0.250 90 N C -0.563 175.043 175.510 0.161 0.000 1.046 90 N CA 0.767 53.901 53.050 0.142 0.000 0.733 90 N CB -2.088 36.452 38.487 0.088 0.000 0.973 90 N HN 0.301 nan 8.380 nan 0.000 0.541 91 S N -1.505 114.337 115.700 0.238 0.000 2.600 91 S HA 0.596 5.066 4.470 -0.000 0.000 0.265 91 S C 0.538 175.272 174.600 0.223 0.000 1.325 91 S CA -0.498 57.821 58.200 0.199 0.000 1.002 91 S CB 1.645 64.981 63.200 0.227 0.000 0.921 91 S HN 0.724 nan 8.310 nan 0.000 0.554 92 A N 1.148 123.988 122.820 0.035 0.000 2.274 92 A HA 0.631 4.951 4.320 -0.000 0.000 0.309 92 A C -1.009 176.442 177.584 -0.222 0.000 1.226 92 A CA -0.746 51.283 52.037 -0.013 0.000 0.853 92 A CB -0.177 18.772 19.000 -0.084 0.000 1.146 92 A HN 0.758 nan 8.150 nan 0.000 0.518 93 W N 0.083 121.137 121.300 -0.410 0.000 2.975 93 W HA 0.651 5.311 4.660 0.000 0.000 0.342 93 W C -0.226 175.866 176.519 -0.712 0.000 1.168 93 W CA -0.145 56.760 57.345 -0.733 0.000 1.141 93 W CB 1.979 30.688 29.460 -1.252 0.000 1.445 93 W HN 0.560 nan 8.180 nan 0.000 0.560 94 T N 1.064 115.133 114.554 -0.808 0.000 2.876 94 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 94 T C -0.746 173.522 174.700 -0.720 0.000 1.014 94 T CA -0.588 61.033 62.100 -0.799 0.000 0.986 94 T CB 1.582 69.750 68.868 -1.166 0.000 1.021 94 T HN 0.170 nan 8.240 nan 0.000 0.458 95 T N 2.862 117.267 114.554 -0.250 0.000 2.794 95 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 95 T C -0.902 173.757 174.700 -0.069 0.000 0.987 95 T CA -0.536 61.564 62.100 0.000 0.000 0.993 95 T CB 0.830 69.805 68.868 0.179 0.000 0.939 95 T HN 0.517 nan 8.240 nan 0.000 0.449 96 D N 3.045 123.432 120.400 -0.022 0.000 2.386 96 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 96 D C -0.202 176.100 176.300 0.004 0.000 1.336 96 D CA -0.519 53.505 54.000 0.040 0.000 0.976 96 D CB 0.300 41.194 40.800 0.157 0.000 1.257 96 D HN 0.477 nan 8.370 nan 0.000 0.570 97 N N 2.867 121.534 118.700 -0.055 0.000 2.669 97 N HA -0.218 4.522 4.740 -0.000 0.000 0.266 97 N C 1.023 176.175 175.510 -0.596 0.000 1.024 97 N CA 1.952 54.942 53.050 -0.101 0.000 0.766 97 N CB -0.812 37.724 38.487 0.080 0.000 0.898 97 N HN 0.838 nan 8.380 nan 0.000 0.548 98 G N -2.442 105.741 108.800 -1.029 0.000 2.241 98 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 98 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 98 G C 0.032 174.656 174.900 -0.459 0.000 0.998 98 G CA 0.153 44.248 45.100 -1.674 0.000 0.621 98 G HN 0.652 nan 8.290 nan 0.000 0.519 99 V N 1.062 120.860 119.914 -0.193 0.000 2.435 99 V HA 0.704 4.824 4.120 -0.000 0.000 0.290 99 V C -0.472 175.778 176.094 0.261 0.000 1.030 99 V CA -0.699 61.612 62.300 0.019 0.000 0.881 99 V CB 1.636 33.531 31.823 0.119 0.000 0.983 99 V HN 0.354 nan 8.190 nan 0.000 0.445 100 F N 7.541 127.562 119.950 0.118 0.000 2.382 100 F HA 0.679 5.206 4.527 0.000 0.000 0.361 100 F C -0.533 175.452 175.800 0.309 0.000 1.109 100 F CA -1.059 57.015 58.000 0.123 0.000 1.031 100 F CB 0.752 39.724 39.000 -0.047 0.000 1.234 100 F HN 0.563 nan 8.300 nan 0.000 0.445 101 Y N 2.936 123.119 120.300 -0.195 0.000 2.524 101 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 101 Y C -0.898 174.602 175.900 -0.667 0.000 1.012 101 Y CA -1.636 56.301 58.100 -0.270 0.000 1.068 101 Y CB 0.998 39.208 38.460 -0.417 0.000 1.249 101 Y HN 0.477 nan 8.280 nan 0.000 0.468 102 K N 1.837 121.694 120.400 -0.904 0.000 2.218 102 K HA 0.233 4.552 4.320 -0.000 0.000 0.276 102 K C 0.210 176.386 176.600 -0.708 0.000 1.022 102 K CA -0.188 55.167 56.287 -1.553 0.000 0.946 102 K CB 0.554 31.980 32.500 -1.790 0.000 1.000 102 K HN 1.005 nan 8.250 nan 0.000 0.468 103 N N 1.361 119.661 118.700 -0.667 0.000 2.396 103 N HA -0.133 4.607 4.740 -0.000 0.000 0.180 103 N C -0.350 175.026 175.510 -0.223 0.000 1.028 103 N CA 0.516 53.367 53.050 -0.333 0.000 0.893 103 N CB 0.171 38.490 38.487 -0.280 0.000 0.967 103 N HN 0.489 nan 8.380 nan 0.000 0.440 104 D N 0.147 120.371 120.400 -0.294 0.000 2.269 104 D HA 0.198 4.838 4.640 -0.000 0.000 0.244 104 D C -0.295 175.906 176.300 -0.166 0.000 0.992 104 D CA -0.712 53.178 54.000 -0.183 0.000 0.894 104 D CB 1.860 42.562 40.800 -0.164 0.000 1.248 104 D HN -0.160 nan 8.370 nan 0.000 0.468 105 V N -0.433 119.427 119.914 -0.090 0.000 3.185 105 V HA 0.920 5.040 4.120 -0.000 0.000 0.305 105 V C 0.700 176.764 176.094 -0.051 0.000 1.090 105 V CA 0.097 62.359 62.300 -0.064 0.000 1.107 105 V CB 0.458 32.256 31.823 -0.043 0.000 1.061 105 V HN 0.863 nan 8.190 nan 0.000 0.480 106 G N 1.090 109.877 108.800 -0.022 0.000 2.348 106 G HA2 0.149 4.109 3.960 -0.000 0.000 0.606 106 G HA3 0.149 4.109 3.960 -0.000 0.000 0.606 106 G C -0.577 174.369 174.900 0.078 0.000 1.466 106 G CA -0.360 44.755 45.100 0.024 0.000 0.950 106 G HN 1.136 nan 8.290 nan 0.000 0.657 107 S N 0.854 116.609 115.700 0.092 0.000 3.919 107 S HA 0.261 4.731 4.470 -0.000 0.000 0.245 107 S C 0.062 174.786 174.600 0.206 0.000 1.344 107 S CA -0.252 58.024 58.200 0.126 0.000 0.896 107 S CB -0.268 62.975 63.200 0.073 0.000 1.557 107 S HN 0.578 nan 8.310 nan 0.000 0.468 108 W N 2.763 124.092 121.300 0.048 0.000 2.181 108 W HA 0.484 5.144 4.660 -0.000 0.000 0.335 108 W C 0.446 177.029 176.519 0.107 0.000 1.310 108 W CA -0.126 57.269 57.345 0.083 0.000 1.226 108 W CB 0.453 29.985 29.460 0.120 0.000 1.155 108 W HN 0.444 nan 8.180 nan 0.000 0.565 109 G N 2.920 111.438 108.800 -0.471 0.000 2.544 109 G HA2 0.668 4.628 3.960 -0.000 0.000 0.313 109 G HA3 0.668 4.628 3.960 -0.000 0.000 0.313 109 G C -0.866 173.289 174.900 -1.242 0.000 1.316 109 G CA -0.120 44.633 45.100 -0.578 0.000 0.944 109 G HN 0.961 nan 8.290 nan 0.000 0.489 110 G N 0.031 108.080 108.800 -1.252 0.000 2.554 110 G HA2 0.568 4.528 3.960 -0.000 0.000 0.306 110 G HA3 0.568 4.528 3.960 -0.000 0.000 0.306 110 G C -1.714 172.887 174.900 -0.499 0.000 1.320 110 G CA -0.739 43.604 45.100 -1.262 0.000 0.800 110 G HN 0.715 nan 8.290 nan 0.000 0.481 111 I N 0.773 121.250 120.570 -0.154 0.000 2.498 111 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 111 I C -0.758 175.428 176.117 0.115 0.000 1.032 111 I CA -0.830 60.465 61.300 -0.008 0.000 1.073 111 I CB 2.122 40.113 38.000 -0.016 0.000 1.251 111 I HN 0.152 nan 8.210 nan 0.000 0.426 112 I N 4.656 125.260 120.570 0.058 0.000 2.336 112 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 112 I C 0.708 176.757 176.117 -0.112 0.000 0.991 112 I CA -0.128 61.156 61.300 -0.026 0.000 1.227 112 I CB 1.374 39.305 38.000 -0.115 0.000 1.366 112 I HN 0.614 nan 8.210 nan 0.000 0.466 113 G N 7.085 115.822 108.800 -0.104 0.000 2.377 113 G HA2 0.588 4.548 3.960 -0.000 0.000 0.299 113 G HA3 0.588 4.548 3.960 -0.000 0.000 0.299 113 G C -0.445 174.102 174.900 -0.587 0.000 1.150 113 G CA -0.354 44.558 45.100 -0.313 0.000 0.847 113 G HN 0.385 nan 8.290 nan 0.000 0.501 114 I N 1.725 121.805 120.570 -0.817 0.000 2.389 114 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 114 I C -1.066 174.581 176.117 -0.783 0.000 0.999 114 I CA -1.090 59.848 61.300 -0.603 0.000 1.129 114 I CB 1.016 38.800 38.000 -0.360 0.000 1.288 114 I HN 0.374 nan 8.210 nan 0.000 0.444 115 Y N 3.987 124.241 120.300 -0.076 0.000 2.499 115 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 115 Y C 0.307 176.194 175.900 -0.021 0.000 0.987 115 Y CA -1.149 56.924 58.100 -0.045 0.000 1.044 115 Y CB 1.669 40.104 38.460 -0.042 0.000 1.245 115 Y HN 0.174 nan 8.280 nan 0.000 0.461 116 V N 2.239 122.232 119.914 0.132 0.000 2.557 116 V HA -0.082 4.038 4.120 -0.000 0.000 0.301 116 V C -0.105 176.056 176.094 0.112 0.000 1.026 116 V CA 0.435 62.789 62.300 0.091 0.000 1.137 116 V CB 0.335 32.189 31.823 0.052 0.000 0.917 116 V HN 0.697 nan 8.190 nan 0.000 0.484 117 D N 4.348 124.824 120.400 0.126 0.000 2.485 117 D HA 0.522 5.162 4.640 -0.000 0.000 0.221 117 D C 0.249 176.599 176.300 0.083 0.000 1.112 117 D CA 0.973 55.040 54.000 0.111 0.000 0.911 117 D CB 0.341 41.229 40.800 0.147 0.000 1.019 117 D HN 1.025 nan 8.370 nan 0.000 0.516 118 G N 2.954 111.783 108.800 0.047 0.000 2.785 118 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 118 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 118 G C -0.342 174.577 174.900 0.030 0.000 1.155 118 G CA -0.662 44.453 45.100 0.025 0.000 0.760 118 G HN 0.633 nan 8.290 nan 0.000 0.624 119 Q N 0.423 120.232 119.800 0.016 0.000 2.269 119 Q HA 0.241 4.581 4.340 -0.000 0.000 0.300 119 Q C 0.438 176.448 176.000 0.018 0.000 1.070 119 Q CA 0.822 56.633 55.803 0.013 0.000 0.957 119 Q CB 0.152 28.893 28.738 0.005 0.000 1.131 119 Q HN 0.552 nan 8.270 nan 0.000 0.377 120 Q N 2.507 122.315 119.800 0.014 0.000 2.563 120 Q HA 0.094 4.434 4.340 -0.000 0.000 0.367 120 Q C 0.183 176.177 176.000 -0.010 0.000 0.845 120 Q CA 0.049 55.859 55.803 0.012 0.000 1.077 120 Q CB 0.963 29.715 28.738 0.023 0.000 1.409 120 Q HN 0.848 nan 8.270 nan 0.000 0.396 121 T N -3.191 111.359 114.554 -0.005 0.000 3.160 121 T HA 0.047 4.397 4.350 -0.000 0.000 0.257 121 T C 0.906 175.602 174.700 -0.007 0.000 1.147 121 T CA 0.392 62.486 62.100 -0.010 0.000 1.064 121 T CB 0.016 68.881 68.868 -0.005 0.000 0.949 121 T HN 0.097 nan 8.240 nan 0.000 0.526 122 N N 1.202 119.901 118.700 -0.002 0.000 2.238 122 N HA 0.137 4.877 4.740 -0.000 0.000 0.222 122 N C -0.259 175.256 175.510 0.008 0.000 1.133 122 N CA -0.020 53.032 53.050 0.004 0.000 0.854 122 N CB 0.548 39.040 38.487 0.008 0.000 1.041 122 N HN 0.351 nan 8.380 nan 0.000 0.510 123 T N 2.745 117.294 114.554 -0.008 0.000 2.940 123 T HA 0.129 4.479 4.350 -0.000 0.000 0.309 123 T C -2.312 172.412 174.700 0.039 0.000 1.056 123 T CA -0.397 61.697 62.100 -0.009 0.000 1.137 123 T CB 0.872 69.670 68.868 -0.117 0.000 0.976 123 T HN 0.041 nan 8.240 nan 0.000 0.547 124 P HA 0.273 nan 4.420 nan 0.000 0.275 124 P C -2.444 174.963 177.300 0.178 0.000 1.228 124 P CA -1.467 61.702 63.100 0.114 0.000 0.786 124 P CB -0.136 31.626 31.700 0.104 0.000 0.927 125 P HA 0.336 nan 4.420 nan 0.000 0.269 125 P C 0.057 177.450 177.300 0.156 0.000 1.209 125 P CA 0.674 63.855 63.100 0.135 0.000 0.776 125 P CB 0.401 32.142 31.700 0.068 0.000 0.876 126 G N 1.279 110.196 108.800 0.195 0.000 2.316 126 G HA2 0.138 4.098 3.960 -0.000 0.000 0.296 126 G HA3 0.138 4.098 3.960 -0.000 0.000 0.296 126 G C -1.847 173.088 174.900 0.058 0.000 1.399 126 G CA -0.726 44.388 45.100 0.022 0.000 0.833 126 G HN 0.373 nan 8.290 nan 0.000 0.565 127 N N 0.348 118.990 118.700 -0.097 0.000 2.437 127 N HA 0.472 5.212 4.740 -0.000 0.000 0.259 127 N C -1.266 174.169 175.510 -0.124 0.000 0.983 127 N CA -0.014 53.028 53.050 -0.014 0.000 0.937 127 N CB 1.320 39.792 38.487 -0.025 0.000 1.122 127 N HN 0.403 nan 8.380 nan 0.000 0.499 128 Y N 0.212 120.509 120.300 -0.006 0.000 2.457 128 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 128 Y C 1.067 176.964 175.900 -0.004 0.000 1.119 128 Y CA -0.559 57.540 58.100 -0.002 0.000 1.143 128 Y CB 1.863 40.322 38.460 -0.003 0.000 1.230 128 Y HN 0.369 nan 8.280 nan 0.000 0.469 129 T N 0.623 115.258 114.554 0.135 0.000 2.916 129 T HA 0.635 4.985 4.350 -0.000 0.000 0.305 129 T C -1.879 172.858 174.700 0.061 0.000 1.119 129 T CA -0.838 61.305 62.100 0.072 0.000 1.008 129 T CB 1.662 70.548 68.868 0.030 0.000 1.129 129 T HN 0.494 nan 8.240 nan 0.000 0.480 130 L N 1.583 122.818 121.223 0.020 0.000 2.406 130 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 130 L C -0.835 176.018 176.870 -0.029 0.000 0.980 130 L CA -0.057 54.776 54.840 -0.012 0.000 0.831 130 L CB 2.217 44.247 42.059 -0.049 0.000 1.253 130 L HN 0.943 nan 8.230 nan 0.000 0.406 131 T N 6.463 121.006 114.554 -0.019 0.000 2.770 131 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 131 T C -0.494 174.194 174.700 -0.021 0.000 0.988 131 T CA -0.228 61.865 62.100 -0.011 0.000 0.957 131 T CB 0.767 69.642 68.868 0.011 0.000 0.930 131 T HN 0.458 nan 8.240 nan 0.000 0.443 132 L N 3.005 124.211 121.223 -0.028 0.000 2.362 132 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 132 L C 0.115 177.001 176.870 0.027 0.000 0.998 132 L CA -0.770 54.050 54.840 -0.034 0.000 0.820 132 L CB 2.041 44.054 42.059 -0.077 0.000 1.270 132 L HN 0.546 nan 8.230 nan 0.000 0.415 133 T N 1.422 116.010 114.554 0.056 0.000 2.797 133 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 133 T C 0.355 175.218 174.700 0.272 0.000 0.991 133 T CA -0.518 61.670 62.100 0.148 0.000 0.979 133 T CB 1.753 70.726 68.868 0.175 0.000 0.943 133 T HN 0.707 nan 8.240 nan 0.000 0.444 134 G N 0.897 109.859 108.800 0.271 0.000 2.503 134 G HA2 0.601 4.561 3.960 -0.000 0.000 0.257 134 G HA3 0.601 4.561 3.960 -0.000 0.000 0.257 134 G C 0.191 175.320 174.900 0.381 0.000 1.214 134 G CA 0.083 45.383 45.100 0.333 0.000 0.839 134 G HN 1.020 nan 8.290 nan 0.000 0.559 135 G N -0.348 108.671 108.800 0.365 0.000 2.364 135 G HA2 0.614 4.574 3.960 -0.000 0.000 0.286 135 G HA3 0.614 4.574 3.960 -0.000 0.000 0.286 135 G C -1.520 173.449 174.900 0.114 0.000 1.241 135 G CA -0.156 44.912 45.100 -0.053 0.000 0.887 135 G HN 1.394 nan 8.290 nan 0.000 0.484 136 Y N -2.445 117.742 120.300 -0.188 0.000 2.615 136 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 136 Y C -1.008 174.931 175.900 0.066 0.000 1.089 136 Y CA -2.141 55.976 58.100 0.029 0.000 1.049 136 Y CB 1.789 40.248 38.460 -0.002 0.000 1.296 136 Y HN 0.703 nan 8.280 nan 0.000 0.470 137 W N 3.569 124.940 121.300 0.118 0.000 2.308 137 W HA 0.751 5.411 4.660 -0.000 0.000 0.311 137 W C -1.215 175.309 176.519 0.008 0.000 1.088 137 W CA -0.557 56.745 57.345 -0.072 0.000 1.309 137 W CB 1.297 30.557 29.460 -0.333 0.000 1.229 137 W HN 0.949 nan 8.180 nan 0.000 0.427 138 A N 0.000 122.651 122.820 -0.281 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.935 52.037 -0.171 0.000 0.836 138 A CB 0.000 19.003 19.000 0.005 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486