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 2jkj_1_D 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 0.000 174.292 174.900 -1.013 0.000 0.946 0 G CA 0.000 44.770 45.100 -0.551 0.000 0.502 1 S N -0.373 114.496 115.700 -1.384 0.000 2.564 1 S HA 0.757 5.227 4.470 0.000 0.000 0.274 1 S C -1.292 172.887 174.600 -0.702 0.000 1.124 1 S CA -0.881 56.833 58.200 -0.809 0.000 0.869 1 S CB 2.419 65.391 63.200 -0.380 0.000 1.105 1 S HN 0.720 nan 8.310 nan 0.000 0.472 2 F N 1.706 121.456 119.950 -0.334 0.000 2.404 2 F HA 0.623 5.150 4.527 0.000 0.000 0.339 2 F C -0.279 175.392 175.800 -0.215 0.000 1.105 2 F CA 0.008 57.933 58.000 -0.124 0.000 1.087 2 F CB 1.391 40.456 39.000 0.108 0.000 1.143 2 F HN 0.641 nan 8.300 nan 0.000 0.491 3 T N 7.465 121.259 114.554 -1.267 0.000 2.791 3 T HA 0.321 4.671 4.350 0.000 0.000 0.288 3 T C -2.709 171.126 174.700 -1.442 0.000 0.999 3 T CA -1.410 59.976 62.100 -1.190 0.000 0.952 3 T CB 1.328 69.455 68.868 -1.236 0.000 0.938 3 T HN 0.308 nan 8.240 nan 0.000 0.444 4 P HA 0.278 nan 4.420 nan 0.000 0.270 4 P C -0.471 176.656 177.300 -0.289 0.000 1.242 4 P CA -0.015 62.836 63.100 -0.415 0.000 0.768 4 P CB 0.484 32.133 31.700 -0.086 0.000 0.820 5 S N 2.795 118.387 115.700 -0.180 0.000 2.689 5 S HA 0.605 5.075 4.470 0.000 0.000 0.151 5 S C -0.477 174.162 174.600 0.065 0.000 1.155 5 S CA 0.023 58.200 58.200 -0.039 0.000 1.144 5 S CB -0.633 62.568 63.200 0.002 0.000 1.526 5 S HN 0.652 nan 8.310 nan 0.000 0.419 6 G N 1.435 110.282 108.800 0.078 0.000 2.324 6 G HA2 0.405 4.365 3.960 0.000 0.000 0.293 6 G HA3 0.405 4.365 3.960 0.000 0.000 0.293 6 G C -0.503 174.455 174.900 0.097 0.000 1.297 6 G CA 0.099 45.262 45.100 0.105 0.000 0.853 6 G HN 0.875 nan 8.290 nan 0.000 0.535 7 T N -2.078 112.532 114.554 0.094 0.000 2.824 7 T HA 0.691 5.041 4.350 0.000 0.000 0.277 7 T C 0.102 174.853 174.700 0.085 0.000 0.975 7 T CA -0.080 62.066 62.100 0.077 0.000 0.966 7 T CB 1.631 70.535 68.868 0.060 0.000 1.054 7 T HN 0.632 nan 8.240 nan 0.000 0.533 8 T N 0.781 115.375 114.554 0.066 0.000 2.794 8 T HA 0.642 4.992 4.350 0.000 0.000 0.280 8 T C 0.276 175.001 174.700 0.041 0.000 0.987 8 T CA -0.610 61.526 62.100 0.060 0.000 0.993 8 T CB 1.113 70.014 68.868 0.055 0.000 0.939 8 T HN 0.972 nan 8.240 nan 0.000 0.449 9 G N 1.699 110.519 108.800 0.033 0.000 2.416 9 G HA2 0.567 4.527 3.960 0.000 0.000 0.324 9 G HA3 0.567 4.527 3.960 0.000 0.000 0.324 9 G C -0.626 174.273 174.900 -0.001 0.000 1.194 9 G CA -0.569 44.539 45.100 0.014 0.000 0.922 9 G HN 0.622 nan 8.290 nan 0.000 0.467 10 T N 1.309 115.860 114.554 -0.004 0.000 2.786 10 T HA 0.482 4.832 4.350 0.000 0.000 0.283 10 T C -0.064 174.626 174.700 -0.017 0.000 0.992 10 T CA -0.334 61.762 62.100 -0.007 0.000 0.954 10 T CB 1.535 70.404 68.868 0.002 0.000 0.934 10 T HN 0.352 nan 8.240 nan 0.000 0.440 11 T N 5.064 119.603 114.554 -0.025 0.000 2.753 11 T HA 0.341 4.691 4.350 0.000 0.000 0.297 11 T C 0.037 174.733 174.700 -0.006 0.000 0.981 11 T CA -0.722 61.359 62.100 -0.031 0.000 0.956 11 T CB 0.382 69.214 68.868 -0.061 0.000 0.936 11 T HN 0.361 nan 8.240 nan 0.000 0.463 12 K N 2.798 123.198 120.400 -0.000 0.000 2.164 12 K HA 0.722 5.042 4.320 0.000 0.000 0.258 12 K C -1.069 175.548 176.600 0.028 0.000 0.951 12 K CA -1.014 55.285 56.287 0.021 0.000 0.844 12 K CB 2.164 34.673 32.500 0.015 0.000 1.099 12 K HN 0.311 nan 8.250 nan 0.000 0.435 13 L N 0.744 122.006 121.223 0.065 0.000 2.493 13 L HA 0.325 4.665 4.340 0.000 0.000 0.265 13 L C -1.326 175.620 176.870 0.126 0.000 0.954 13 L CA -0.025 54.856 54.840 0.068 0.000 0.844 13 L CB 2.548 44.631 42.059 0.040 0.000 1.302 13 L HN 0.510 nan 8.230 nan 0.000 0.405 14 T N 4.137 118.744 114.554 0.088 0.000 2.758 14 T HA 0.580 4.930 4.350 0.000 0.000 0.285 14 T C -0.543 174.214 174.700 0.096 0.000 0.981 14 T CA -0.282 61.883 62.100 0.108 0.000 0.965 14 T CB 1.205 70.108 68.868 0.059 0.000 0.927 14 T HN 0.362 nan 8.240 nan 0.000 0.448 15 V N 4.745 124.749 119.914 0.150 0.000 2.439 15 V HA 0.689 4.809 4.120 0.000 0.000 0.282 15 V C 0.740 176.880 176.094 0.077 0.000 1.039 15 V CA -0.489 61.859 62.300 0.080 0.000 0.913 15 V CB 1.515 33.355 31.823 0.029 0.000 0.983 15 V HN 1.105 nan 8.190 nan 0.000 0.460 16 T N 1.415 115.993 114.554 0.039 0.000 2.831 16 T HA 0.604 4.954 4.350 0.000 0.000 0.287 16 T C -0.275 174.438 174.700 0.021 0.000 1.070 16 T CA -0.896 61.223 62.100 0.033 0.000 1.010 16 T CB 2.070 70.953 68.868 0.025 0.000 1.264 16 T HN 0.542 nan 8.240 nan 0.000 0.532 17 E N 0.359 120.569 120.200 0.018 0.000 3.655 17 E HA 0.273 4.623 4.350 0.000 0.000 0.280 17 E C 1.109 177.714 176.600 0.008 0.000 1.425 17 E CA -0.913 55.495 56.400 0.012 0.000 1.341 17 E CB 0.614 30.321 29.700 0.011 0.000 1.349 17 E HN 0.600 nan 8.360 nan 0.000 0.775 18 K N 0.201 120.605 120.400 0.006 0.000 2.025 18 K HA -0.068 4.252 4.320 0.000 0.000 0.207 18 K C 0.999 177.602 176.600 0.005 0.000 1.049 18 K CA 0.539 56.828 56.287 0.004 0.000 0.933 18 K CB -0.197 32.305 32.500 0.003 0.000 0.714 18 K HN 0.403 nan 8.250 nan 0.000 0.438 19 C N 3.178 122.481 119.300 0.005 0.000 2.595 19 C HA 0.121 4.581 4.460 0.000 0.000 0.374 19 C C -0.053 174.941 174.990 0.007 0.000 1.250 19 C CA -0.348 58.673 59.018 0.005 0.000 1.595 19 C CB -1.261 26.482 27.740 0.005 0.000 2.257 19 C HN 0.322 nan 8.230 nan 0.000 0.568 20 Q N 4.330 124.134 119.800 0.006 0.000 2.347 20 Q HA 0.529 4.869 4.340 0.000 0.000 0.262 20 Q C -1.077 174.927 176.000 0.006 0.000 0.980 20 Q CA -0.379 55.428 55.803 0.007 0.000 0.867 20 Q CB 1.439 30.181 28.738 0.007 0.000 1.242 20 Q HN 0.724 nan 8.270 nan 0.000 0.453 21 V N 5.548 125.466 119.914 0.007 0.000 2.275 21 V HA 0.354 4.474 4.120 0.000 0.000 0.272 21 V C -0.274 175.823 176.094 0.006 0.000 1.028 21 V CA -0.589 61.715 62.300 0.006 0.000 0.810 21 V CB 0.894 32.720 31.823 0.005 0.000 1.043 21 V HN 0.691 nan 8.190 nan 0.000 0.453 22 R N 3.294 123.797 120.500 0.005 0.000 2.242 22 R HA 0.509 4.849 4.340 0.000 0.000 0.334 22 R C -0.742 175.561 176.300 0.004 0.000 1.071 22 R CA -0.278 55.825 56.100 0.005 0.000 0.922 22 R CB 1.177 31.479 30.300 0.004 0.000 1.023 22 R HN 0.510 nan 8.270 nan 0.000 0.458 23 V N 3.154 123.070 119.914 0.004 0.000 2.435 23 V HA 0.621 4.741 4.120 0.000 0.000 0.290 23 V C 0.999 177.094 176.094 0.002 0.000 1.030 23 V CA -0.097 62.204 62.300 0.002 0.000 0.881 23 V CB 1.071 32.895 31.823 0.002 0.000 0.983 23 V HN 1.074 nan 8.190 nan 0.000 0.445 24 G N 4.536 113.336 108.800 0.001 0.000 2.593 24 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 24 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 24 G C -0.528 174.373 174.900 0.001 0.000 1.312 24 G CA -0.212 44.888 45.100 0.001 0.000 0.896 24 G HN 0.699 nan 8.290 nan 0.000 0.574 25 D N 0.084 120.484 120.400 0.001 0.000 2.400 25 D HA 0.354 4.994 4.640 0.000 0.000 0.238 25 D C 1.013 177.313 176.300 0.001 0.000 1.157 25 D CA -0.010 53.990 54.000 0.000 0.000 0.889 25 D CB 0.965 41.765 40.800 -0.000 0.000 1.199 25 D HN 0.750 nan 8.370 nan 0.000 0.436 26 L N 1.792 123.015 121.223 -0.000 0.000 2.490 26 L HA 0.189 4.529 4.340 0.000 0.000 0.274 26 L C 0.293 177.163 176.870 -0.000 0.000 1.201 26 L CA 0.736 55.576 54.840 -0.000 0.000 0.869 26 L CB 0.212 42.270 42.059 -0.001 0.000 1.123 26 L HN 0.549 nan 8.230 nan 0.000 0.484 27 T N 1.232 115.786 114.554 0.001 0.000 2.841 27 T HA 0.514 4.864 4.350 0.000 0.000 0.296 27 T C -0.535 174.165 174.700 0.001 0.000 1.166 27 T CA -0.877 61.224 62.100 0.001 0.000 1.007 27 T CB 0.925 69.795 68.868 0.004 0.000 1.253 27 T HN 0.383 nan 8.240 nan 0.000 0.511 28 V N 1.591 121.504 119.914 -0.000 0.000 2.425 28 V HA 0.544 4.664 4.120 0.000 0.000 0.276 28 V C 0.680 176.777 176.094 0.006 0.000 1.017 28 V CA 0.130 62.428 62.300 -0.002 0.000 1.062 28 V CB -0.766 31.051 31.823 -0.010 0.000 0.997 28 V HN 1.221 nan 8.190 nan 0.000 0.476 29 A N 6.241 129.064 122.820 0.005 0.000 2.435 29 A HA 0.929 5.249 4.320 0.000 0.000 0.304 29 A C -0.492 177.094 177.584 0.004 0.000 1.064 29 A CA -0.894 51.149 52.037 0.011 0.000 0.727 29 A CB 1.802 20.810 19.000 0.013 0.000 1.284 29 A HN 0.742 nan 8.150 nan 0.000 0.415 30 K N 0.268 120.671 120.400 0.004 0.000 2.536 30 K HA 0.604 4.924 4.320 0.000 0.000 0.269 30 K C -0.791 175.808 176.600 -0.003 0.000 0.965 30 K CA -0.681 55.603 56.287 -0.005 0.000 0.860 30 K CB 2.227 34.718 32.500 -0.016 0.000 1.423 30 K HN 0.840 nan 8.250 nan 0.000 0.438 31 T N -1.587 112.964 114.554 -0.005 0.000 2.909 31 T HA 0.210 4.560 4.350 0.000 0.000 0.286 31 T C 1.122 175.815 174.700 -0.013 0.000 1.002 31 T CA -0.770 61.328 62.100 -0.003 0.000 1.074 31 T CB 1.001 69.868 68.868 -0.001 0.000 0.984 31 T HN 0.665 nan 8.240 nan 0.000 0.495 32 R N 1.857 122.349 120.500 -0.013 0.000 2.139 32 R HA -0.069 4.271 4.340 0.000 0.000 0.243 32 R C 2.420 178.709 176.300 -0.018 0.000 1.145 32 R CA 1.477 57.563 56.100 -0.023 0.000 0.976 32 R CB -1.334 28.957 30.300 -0.015 0.000 0.866 32 R HN 0.778 nan 8.270 nan 0.000 0.449 33 G N 1.157 109.951 108.800 -0.010 0.000 2.470 33 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 33 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 33 G C 1.255 176.150 174.900 -0.007 0.000 1.121 33 G CA 0.226 45.322 45.100 -0.007 0.000 0.766 33 G HN 0.405 nan 8.290 nan 0.000 0.553 34 Q N -0.576 119.218 119.800 -0.010 0.000 2.424 34 Q HA 0.249 4.589 4.340 0.000 0.000 0.204 34 Q C 1.060 177.053 176.000 -0.011 0.000 0.933 34 Q CA -0.154 55.644 55.803 -0.008 0.000 0.929 34 Q CB 0.128 28.861 28.738 -0.009 0.000 1.037 34 Q HN 0.397 nan 8.270 nan 0.000 0.511 35 L N 2.900 124.111 121.223 -0.020 0.000 2.650 35 L HA 0.074 4.414 4.340 0.000 0.000 0.239 35 L C 0.481 177.347 176.870 -0.007 0.000 1.412 35 L CA -0.232 54.594 54.840 -0.023 0.000 1.219 35 L CB -1.316 40.714 42.059 -0.049 0.000 1.534 35 L HN 0.136 nan 8.230 nan 0.000 0.430 36 T N -4.232 110.323 114.554 0.002 0.000 2.899 36 T HA 0.156 4.506 4.350 0.000 0.000 0.284 36 T C 0.025 174.735 174.700 0.016 0.000 1.004 36 T CA -0.935 61.169 62.100 0.007 0.000 1.043 36 T CB 1.751 70.622 68.868 0.006 0.000 1.013 36 T HN 0.155 nan 8.240 nan 0.000 0.518 37 D N 0.753 121.160 120.400 0.013 0.000 2.487 37 D HA 0.320 4.960 4.640 0.000 0.000 0.243 37 D C 1.221 177.531 176.300 0.018 0.000 1.154 37 D CA 1.385 55.394 54.000 0.016 0.000 0.876 37 D CB -0.174 40.628 40.800 0.003 0.000 1.161 37 D HN 1.103 nan 8.370 nan 0.000 0.478 38 A N 2.315 125.156 122.820 0.034 0.000 3.383 38 A HA -0.148 4.172 4.320 0.000 0.000 0.264 38 A C 0.941 178.597 177.584 0.120 0.000 1.154 38 A CA 0.901 52.957 52.037 0.031 0.000 1.179 38 A CB -2.312 16.659 19.000 -0.048 0.000 1.133 38 A HN 1.289 nan 8.150 nan 0.000 0.933 39 A N 0.788 123.668 122.820 0.101 0.000 2.524 39 A HA 0.511 4.831 4.320 0.000 0.000 0.250 39 A C -1.437 176.233 177.584 0.142 0.000 1.078 39 A CA -0.128 51.968 52.037 0.098 0.000 0.761 39 A CB -0.217 18.809 19.000 0.044 0.000 1.012 39 A HN 0.520 nan 8.150 nan 0.000 0.500 40 P HA 0.194 nan 4.420 nan 0.000 0.276 40 P C 0.320 177.568 177.300 -0.087 0.000 1.230 40 P CA 0.061 63.161 63.100 0.001 0.000 0.776 40 P CB 0.900 32.613 31.700 0.022 0.000 0.888 41 I N 1.044 121.504 120.570 -0.183 0.000 3.039 41 I HA 0.284 4.454 4.170 0.000 0.000 0.270 41 I C 1.200 177.234 176.117 -0.139 0.000 1.150 41 I CA 0.717 61.938 61.300 -0.132 0.000 1.448 41 I CB 0.159 38.088 38.000 -0.119 0.000 1.197 41 I HN 0.517 nan 8.210 nan 0.000 0.450 42 G N 1.120 109.796 108.800 -0.207 0.000 2.377 42 G HA2 0.320 4.280 3.960 0.000 0.000 0.297 42 G HA3 0.320 4.280 3.960 0.000 0.000 0.297 42 G C -3.230 171.546 174.900 -0.206 0.000 1.547 42 G CA -0.572 44.429 45.100 -0.165 0.000 0.833 42 G HN -0.267 nan 8.290 nan 0.000 0.583 43 P HA 0.655 nan 4.420 nan 0.000 0.285 43 P C -0.889 176.351 177.300 -0.101 0.000 1.269 43 P CA -0.742 62.279 63.100 -0.132 0.000 0.844 43 P CB 2.428 34.076 31.700 -0.086 0.000 1.094 44 V N 1.519 121.379 119.914 -0.089 0.000 2.419 44 V HA 0.215 4.335 4.120 0.000 0.000 0.287 44 V C 0.610 176.693 176.094 -0.020 0.000 1.017 44 V CA -0.536 61.729 62.300 -0.059 0.000 0.844 44 V CB 1.170 32.944 31.823 -0.082 0.000 1.011 44 V HN 0.730 nan 8.190 nan 0.000 0.429 45 T N 2.537 117.082 114.554 -0.015 0.000 2.930 45 T HA 0.567 4.917 4.350 0.000 0.000 0.306 45 T C -0.354 174.361 174.700 0.025 0.000 1.045 45 T CA -0.362 61.731 62.100 -0.012 0.000 1.134 45 T CB 1.336 70.189 68.868 -0.026 0.000 0.961 45 T HN 0.329 nan 8.240 nan 0.000 0.545 46 V N 3.866 123.791 119.914 0.019 0.000 2.577 46 V HA 0.461 4.581 4.120 0.000 0.000 0.303 46 V C -0.791 175.304 176.094 0.003 0.000 1.042 46 V CA -0.817 61.544 62.300 0.103 0.000 0.872 46 V CB 1.854 33.889 31.823 0.355 0.000 0.998 46 V HN 0.899 nan 8.190 nan 0.000 0.423 47 Q N 3.196 123.029 119.800 0.054 0.000 2.337 47 Q HA 0.677 5.017 4.340 0.000 0.000 0.260 47 Q C -0.464 175.587 176.000 0.085 0.000 0.982 47 Q CA -0.179 55.635 55.803 0.019 0.000 0.734 47 Q CB 2.474 31.208 28.738 -0.006 0.000 1.272 47 Q HN 0.907 nan 8.270 nan 0.000 0.461 48 A N 2.988 125.877 122.820 0.114 0.000 2.306 48 A HA 0.882 5.202 4.320 0.000 0.000 0.330 48 A C -0.802 176.835 177.584 0.088 0.000 1.146 48 A CA -0.359 51.763 52.037 0.141 0.000 0.827 48 A CB 0.730 19.858 19.000 0.214 0.000 1.178 48 A HN 0.552 nan 8.150 nan 0.000 0.490 49 L N 0.392 121.662 121.223 0.078 0.000 2.455 49 L HA 0.660 5.000 4.340 0.000 0.000 0.264 49 L C 0.854 177.747 176.870 0.039 0.000 0.968 49 L CA 0.517 55.387 54.840 0.049 0.000 0.827 49 L CB 2.031 44.112 42.059 0.038 0.000 1.317 49 L HN 1.399 nan 8.230 nan 0.000 0.407 50 G N 1.134 109.947 108.800 0.021 0.000 2.198 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 50 G C 0.276 175.163 174.900 -0.021 0.000 1.025 50 G CA 0.301 45.401 45.100 -0.001 0.000 0.769 50 G HN 0.680 nan 8.290 nan 0.000 0.507 51 C N 1.279 120.578 119.300 -0.003 0.000 2.638 51 C HA 0.274 4.735 4.460 0.000 0.000 0.282 51 C C 1.939 176.916 174.990 -0.022 0.000 1.473 51 C CA -0.293 58.711 59.018 -0.024 0.000 1.781 51 C CB -0.765 26.998 27.740 0.038 0.000 2.780 51 C HN 0.718 nan 8.230 nan 0.000 0.531 52 D N 1.609 121.994 120.400 -0.024 0.000 2.218 52 D HA -0.117 4.523 4.640 0.000 0.000 0.204 52 D C 1.389 177.667 176.300 -0.036 0.000 0.976 52 D CA 1.377 55.367 54.000 -0.018 0.000 0.853 52 D CB 0.191 40.982 40.800 -0.015 0.000 0.939 52 D HN 0.526 nan 8.370 nan 0.000 0.481 53 A N 0.070 122.850 122.820 -0.067 0.000 2.594 53 A HA 0.263 4.583 4.320 0.000 0.000 0.287 53 A C 0.360 177.875 177.584 -0.115 0.000 1.227 53 A CA -0.551 51.439 52.037 -0.079 0.000 0.952 53 A CB 0.393 19.344 19.000 -0.082 0.000 1.161 53 A HN -0.063 nan 8.150 nan 0.000 0.524 54 R N -0.081 120.349 120.500 -0.117 0.000 2.795 54 R HA 0.412 4.752 4.340 0.000 0.000 0.275 54 R C -1.131 175.151 176.300 -0.030 0.000 0.981 54 R CA -0.514 55.502 56.100 -0.140 0.000 0.917 54 R CB 1.072 31.161 30.300 -0.351 0.000 1.202 54 R HN 0.379 nan 8.270 nan 0.000 0.469 55 Q N 1.292 121.115 119.800 0.040 0.000 2.377 55 Q HA 0.245 4.585 4.340 0.000 0.000 0.249 55 Q C -0.118 175.961 176.000 0.132 0.000 1.005 55 Q CA -0.460 55.375 55.803 0.054 0.000 0.912 55 Q CB 1.597 30.391 28.738 0.093 0.000 1.223 55 Q HN 0.238 nan 8.270 nan 0.000 0.459 56 V N 2.304 122.254 119.914 0.059 0.000 2.720 56 V HA 0.178 4.298 4.120 0.000 0.000 0.307 56 V C 0.238 176.454 176.094 0.203 0.000 1.071 56 V CA 0.604 63.005 62.300 0.170 0.000 1.199 56 V CB 0.543 32.491 31.823 0.209 0.000 0.900 56 V HN 0.853 nan 8.190 nan 0.000 0.494 57 A N 6.215 129.289 122.820 0.424 0.000 2.587 57 A HA 0.845 5.166 4.320 0.000 0.000 0.293 57 A C -1.616 176.303 177.584 0.557 0.000 1.087 57 A CA -0.617 51.746 52.037 0.544 0.000 0.692 57 A CB 1.642 21.055 19.000 0.687 0.000 1.291 57 A HN 0.554 nan 8.150 nan 0.000 0.407 58 L N 1.313 122.777 121.223 0.403 0.000 2.381 58 L HA 0.575 4.915 4.340 0.000 0.000 0.274 58 L C -0.163 176.638 176.870 -0.115 0.000 0.988 58 L CA -0.312 54.640 54.840 0.186 0.000 0.824 58 L CB 1.577 43.736 42.059 0.168 0.000 1.263 58 L HN 0.935 nan 8.230 nan 0.000 0.410 59 K N 2.102 122.282 120.400 -0.366 0.000 2.244 59 K HA 0.782 5.102 4.320 0.000 0.000 0.260 59 K C -0.492 175.996 176.600 -0.187 0.000 0.951 59 K CA -0.415 55.565 56.287 -0.512 0.000 0.826 59 K CB 2.029 33.861 32.500 -1.113 0.000 1.108 59 K HN 0.735 nan 8.250 nan 0.000 0.433 60 A N 3.512 126.282 122.820 -0.084 0.000 2.302 60 A HA 0.249 4.569 4.320 0.000 0.000 0.285 60 A C -0.684 177.016 177.584 0.194 0.000 1.105 60 A CA -0.545 51.534 52.037 0.070 0.000 0.816 60 A CB 0.402 19.541 19.000 0.233 0.000 1.067 60 A HN 0.856 nan 8.150 nan 0.000 0.489 61 D N 0.762 121.255 120.400 0.155 0.000 2.423 61 D HA 0.194 4.834 4.640 0.000 0.000 0.238 61 D C 1.447 177.867 176.300 0.199 0.000 1.142 61 D CA 0.817 54.908 54.000 0.151 0.000 0.884 61 D CB 0.714 41.560 40.800 0.076 0.000 1.199 61 D HN 0.537 nan 8.370 nan 0.000 0.438 62 T N 0.751 115.384 114.554 0.130 0.000 2.721 62 T HA -0.193 4.157 4.350 0.000 0.000 0.268 62 T C 0.853 175.382 174.700 -0.284 0.000 1.038 62 T CA 1.214 63.250 62.100 -0.106 0.000 1.145 62 T CB -0.083 68.751 68.868 -0.057 0.000 0.858 62 T HN 0.424 nan 8.240 nan 0.000 0.459 63 D N 0.853 121.197 120.400 -0.095 0.000 2.363 63 D HA 0.041 4.681 4.640 0.000 0.000 0.226 63 D C 1.243 177.527 176.300 -0.027 0.000 1.020 63 D CA 0.299 54.278 54.000 -0.036 0.000 0.892 63 D CB -0.090 40.722 40.800 0.021 0.000 0.900 63 D HN 0.345 nan 8.370 nan 0.000 0.531 64 N N 0.014 118.610 118.700 -0.173 0.000 2.184 64 N HA 0.081 4.821 4.740 0.000 0.000 0.206 64 N C -0.167 174.842 175.510 -0.835 0.000 1.151 64 N CA -0.056 52.756 53.050 -0.397 0.000 0.878 64 N CB 1.034 39.478 38.487 -0.072 0.000 1.014 64 N HN 0.194 nan 8.380 nan 0.000 0.512 65 F N -0.782 118.721 119.950 -0.745 0.000 2.686 65 F HA 0.690 5.217 4.527 0.000 0.000 0.311 65 F C -1.195 174.511 175.800 -0.156 0.000 1.128 65 F CA -0.896 56.743 58.000 -0.601 0.000 0.946 65 F CB 1.767 40.516 39.000 -0.419 0.000 1.336 65 F HN -0.272 nan 8.300 nan 0.000 0.457 66 E N 1.523 121.805 120.200 0.137 0.000 3.664 66 E HA 0.165 4.515 4.350 0.000 0.000 0.378 66 E C -1.653 175.060 176.600 0.189 0.000 1.032 66 E CA -0.518 55.970 56.400 0.147 0.000 0.817 66 E CB 0.810 30.623 29.700 0.188 0.000 1.281 66 E HN 0.741 nan 8.360 nan 0.000 0.488 67 Q N 0.859 120.742 119.800 0.138 0.000 2.454 67 Q HA -0.198 4.142 4.340 0.000 0.000 0.307 67 Q C 0.553 176.586 176.000 0.056 0.000 1.430 67 Q CA 1.593 57.450 55.803 0.091 0.000 0.786 67 Q CB -2.075 26.714 28.738 0.085 0.000 1.115 67 Q HN 1.214 nan 8.270 nan 0.000 0.389 68 G N -0.789 108.017 108.800 0.009 0.000 2.205 68 G HA2 -0.383 3.577 3.960 0.000 0.000 0.269 68 G HA3 -0.383 3.577 3.960 0.000 0.000 0.269 68 G C 0.121 174.940 174.900 -0.135 0.000 0.977 68 G CA 1.170 46.224 45.100 -0.075 0.000 0.652 68 G HN 0.406 nan 8.290 nan 0.000 0.539 69 K N -0.620 119.743 120.400 -0.061 0.000 2.207 69 K HA 0.705 5.025 4.320 0.000 0.000 0.255 69 K C -0.590 175.967 176.600 -0.072 0.000 0.941 69 K CA -0.825 55.485 56.287 0.039 0.000 0.825 69 K CB 1.478 34.156 32.500 0.297 0.000 1.119 69 K HN 0.067 nan 8.250 nan 0.000 0.430 70 F N 2.192 122.233 119.950 0.152 0.000 2.440 70 F HA 0.598 5.125 4.527 0.000 0.000 0.328 70 F C -0.211 175.619 175.800 0.050 0.000 1.070 70 F CA -0.593 57.369 58.000 -0.064 0.000 1.011 70 F CB 1.102 40.042 39.000 -0.100 0.000 1.226 70 F HN 0.471 nan 8.300 nan 0.000 0.491 71 F N -0.082 119.998 119.950 0.217 0.000 2.725 71 F HA 0.560 5.087 4.527 0.000 0.000 0.311 71 F C -2.162 173.646 175.800 0.013 0.000 1.121 71 F CA -1.577 56.429 58.000 0.010 0.000 0.978 71 F CB 0.021 38.833 39.000 -0.314 0.000 1.274 71 F HN 0.166 nan 8.300 nan 0.000 0.440 72 L N 2.754 124.133 121.223 0.261 0.000 2.436 72 L HA 0.585 4.925 4.340 0.000 0.000 0.265 72 L C -0.375 176.725 176.870 0.383 0.000 1.168 72 L CA -0.157 54.828 54.840 0.242 0.000 0.815 72 L CB 1.009 43.181 42.059 0.189 0.000 1.109 72 L HN 0.701 nan 8.230 nan 0.000 0.462 73 I N 0.664 121.410 120.570 0.294 0.000 2.545 73 I HA 0.387 4.557 4.170 0.000 0.000 0.292 73 I C -0.040 176.047 176.117 -0.050 0.000 1.040 73 I CA -0.133 61.285 61.300 0.196 0.000 1.068 73 I CB 1.855 39.963 38.000 0.180 0.000 1.251 73 I HN 0.705 nan 8.210 nan 0.000 0.424 74 S N 3.912 119.419 115.700 -0.322 0.000 2.576 74 S HA 0.103 4.573 4.470 0.000 0.000 0.272 74 S C 0.688 175.117 174.600 -0.284 0.000 1.352 74 S CA -0.355 57.458 58.200 -0.645 0.000 1.021 74 S CB 0.529 63.322 63.200 -0.679 0.000 0.887 74 S HN 0.638 nan 8.310 nan 0.000 0.542 75 D N 1.336 121.585 120.400 -0.252 0.000 2.228 75 D HA -0.167 4.473 4.640 0.000 0.000 0.203 75 D C 1.642 177.881 176.300 -0.101 0.000 0.988 75 D CA 1.786 55.705 54.000 -0.135 0.000 0.864 75 D CB -0.584 40.150 40.800 -0.110 0.000 0.928 75 D HN 0.916 nan 8.370 nan 0.000 0.469 76 N N -0.369 118.261 118.700 -0.117 0.000 2.398 76 N HA -0.082 4.658 4.740 0.000 0.000 0.188 76 N C 0.433 175.904 175.510 -0.065 0.000 1.122 76 N CA 0.123 53.125 53.050 -0.079 0.000 0.866 76 N CB -0.055 38.387 38.487 -0.075 0.000 0.970 76 N HN 0.024 nan 8.380 nan 0.000 0.462 77 N N 0.006 118.663 118.700 -0.071 0.000 2.753 77 N HA -0.245 4.495 4.740 0.000 0.000 0.251 77 N C 0.690 176.174 175.510 -0.044 0.000 1.097 77 N CA 0.421 53.447 53.050 -0.040 0.000 0.786 77 N CB -0.522 37.951 38.487 -0.023 0.000 1.137 77 N HN 0.557 nan 8.380 nan 0.000 0.566 78 R N 0.154 120.616 120.500 -0.064 0.000 2.121 78 R HA 0.098 4.438 4.340 0.000 0.000 0.206 78 R C -0.530 175.732 176.300 -0.063 0.000 1.094 78 R CA 0.496 56.561 56.100 -0.058 0.000 1.055 78 R CB 0.284 30.554 30.300 -0.049 0.000 0.964 78 R HN 0.160 nan 8.270 nan 0.000 0.473 79 D N 1.799 122.169 120.400 -0.050 0.000 2.198 79 D HA 0.171 4.811 4.640 0.000 0.000 0.245 79 D C -0.773 175.574 176.300 0.077 0.000 1.079 79 D CA 0.023 54.039 54.000 0.027 0.000 0.854 79 D CB 1.899 42.782 40.800 0.137 0.000 1.148 79 D HN 0.059 nan 8.370 nan 0.000 0.456 80 K N 1.013 121.363 120.400 -0.083 0.000 2.156 80 K HA 0.512 4.832 4.320 0.000 0.000 0.254 80 K C -0.707 175.754 176.600 -0.231 0.000 0.950 80 K CA -1.010 55.095 56.287 -0.304 0.000 0.849 80 K CB 1.991 33.880 32.500 -1.019 0.000 1.100 80 K HN 0.124 nan 8.250 nan 0.000 0.434 81 L N 3.495 124.614 121.223 -0.172 0.000 2.433 81 L HA 0.310 4.650 4.340 0.000 0.000 0.256 81 L C -1.529 175.326 176.870 -0.024 0.000 1.063 81 L CA -0.442 54.307 54.840 -0.153 0.000 0.922 81 L CB 0.102 41.997 42.059 -0.274 0.000 1.238 81 L HN 0.465 nan 8.230 nan 0.000 0.466 82 Y N 3.719 124.079 120.300 0.101 0.000 2.721 82 Y HA 0.358 4.908 4.550 0.000 0.000 0.329 82 Y C 0.865 176.838 175.900 0.121 0.000 1.211 82 Y CA 0.659 58.862 58.100 0.171 0.000 1.512 82 Y CB 0.453 38.981 38.460 0.114 0.000 1.249 82 Y HN 0.491 nan 8.280 nan 0.000 0.549 83 V N 0.588 120.672 119.914 0.285 0.000 3.141 83 V HA 0.631 4.751 4.120 0.000 0.000 0.312 83 V C -0.926 175.263 176.094 0.159 0.000 1.157 83 V CA -1.207 61.193 62.300 0.166 0.000 1.041 83 V CB 2.509 34.375 31.823 0.072 0.000 1.071 83 V HN 0.671 nan 8.190 nan 0.000 0.441 84 N N 1.206 119.972 118.700 0.110 0.000 2.321 84 N HA 0.642 5.382 4.740 0.000 0.000 0.299 84 N C -1.186 174.304 175.510 -0.033 0.000 1.048 84 N CA -0.297 52.795 53.050 0.070 0.000 0.836 84 N CB 2.166 40.704 38.487 0.085 0.000 1.269 84 N HN 0.758 nan 8.380 nan 0.000 0.486 85 I N 1.821 122.232 120.570 -0.265 0.000 2.339 85 I HA 0.394 4.564 4.170 0.000 0.000 0.290 85 I C 0.318 176.128 176.117 -0.511 0.000 0.994 85 I CA -0.472 60.483 61.300 -0.575 0.000 1.191 85 I CB 1.181 38.466 38.000 -1.192 0.000 1.343 85 I HN 0.221 nan 8.210 nan 0.000 0.458 86 R N 8.724 129.085 120.500 -0.232 0.000 2.522 86 R HA 0.444 4.784 4.340 0.000 0.000 0.283 86 R C -2.901 173.369 176.300 -0.049 0.000 1.074 86 R CA -1.447 54.609 56.100 -0.073 0.000 0.925 86 R CB 2.458 32.776 30.300 0.031 0.000 1.205 86 R HN 0.227 nan 8.270 nan 0.000 0.436 87 P HA -0.001 nan 4.420 nan 0.000 0.269 87 P C 0.463 177.825 177.300 0.103 0.000 1.215 87 P CA 0.021 63.099 63.100 -0.037 0.000 0.780 87 P CB 1.072 32.688 31.700 -0.139 0.000 0.898 88 T N -2.268 112.385 114.554 0.164 0.000 3.023 88 T HA -0.057 4.293 4.350 0.000 0.000 0.266 88 T C 0.625 175.413 174.700 0.148 0.000 1.093 88 T CA 0.559 62.745 62.100 0.143 0.000 1.129 88 T CB -0.670 68.269 68.868 0.118 0.000 0.899 88 T HN 0.467 nan 8.240 nan 0.000 0.491 89 D N 1.526 122.056 120.400 0.216 0.000 2.399 89 D HA 0.174 4.814 4.640 0.000 0.000 0.288 89 D C 0.604 177.006 176.300 0.171 0.000 1.197 89 D CA -0.744 53.381 54.000 0.208 0.000 1.081 89 D CB -0.100 40.881 40.800 0.303 0.000 1.139 89 D HN -0.061 nan 8.370 nan 0.000 0.554 90 N N -1.289 117.510 118.700 0.166 0.000 2.238 90 N HA 0.107 4.847 4.740 0.000 0.000 0.222 90 N C -0.605 174.983 175.510 0.131 0.000 1.133 90 N CA -0.119 53.004 53.050 0.121 0.000 0.854 90 N CB 0.123 38.662 38.487 0.087 0.000 1.041 90 N HN 0.447 nan 8.380 nan 0.000 0.510 91 S N -0.037 115.780 115.700 0.195 0.000 2.562 91 S HA 0.493 4.963 4.470 0.000 0.000 0.281 91 S C 0.427 175.141 174.600 0.189 0.000 1.333 91 S CA -0.859 57.440 58.200 0.165 0.000 1.052 91 S CB 1.660 64.976 63.200 0.193 0.000 0.884 91 S HN 0.223 nan 8.310 nan 0.000 0.506 92 A N 3.022 125.847 122.820 0.008 0.000 2.289 92 A HA 0.616 4.936 4.320 0.000 0.000 0.298 92 A C -0.803 176.647 177.584 -0.223 0.000 1.208 92 A CA -0.767 51.252 52.037 -0.030 0.000 0.845 92 A CB -0.133 18.812 19.000 -0.091 0.000 1.125 92 A HN 0.822 nan 8.150 nan 0.000 0.517 93 W N 0.316 121.363 121.300 -0.421 0.000 2.882 93 W HA 0.663 5.323 4.660 0.000 0.000 0.345 93 W C -0.133 175.919 176.519 -0.778 0.000 1.125 93 W CA -0.129 56.757 57.345 -0.766 0.000 1.167 93 W CB 2.022 30.732 29.460 -1.250 0.000 1.431 93 W HN 0.572 nan 8.180 nan 0.000 0.543 94 T N 0.930 114.938 114.554 -0.910 0.000 2.893 94 T HA 0.560 4.910 4.350 0.000 0.000 0.291 94 T C -0.802 173.441 174.700 -0.762 0.000 1.028 94 T CA -0.646 60.944 62.100 -0.850 0.000 0.995 94 T CB 1.637 69.868 68.868 -1.062 0.000 1.051 94 T HN 0.157 nan 8.240 nan 0.000 0.470 95 T N 2.743 117.132 114.554 -0.275 0.000 2.771 95 T HA 0.524 4.874 4.350 0.000 0.000 0.281 95 T C -0.957 173.683 174.700 -0.101 0.000 0.982 95 T CA -0.519 61.578 62.100 -0.006 0.000 0.978 95 T CB 0.789 69.781 68.868 0.206 0.000 0.930 95 T HN 0.537 nan 8.240 nan 0.000 0.447 96 D N 3.187 123.543 120.400 -0.072 0.000 2.386 96 D HA 0.197 4.837 4.640 0.000 0.000 0.247 96 D C -0.050 176.230 176.300 -0.033 0.000 1.336 96 D CA -0.501 53.478 54.000 -0.036 0.000 0.976 96 D CB 0.344 41.122 40.800 -0.035 0.000 1.257 96 D HN 0.444 nan 8.370 nan 0.000 0.570 97 N N 3.260 121.918 118.700 -0.070 0.000 2.686 97 N HA -0.213 4.527 4.740 0.000 0.000 0.261 97 N C 0.925 176.088 175.510 -0.578 0.000 1.001 97 N CA 2.082 55.071 53.050 -0.101 0.000 0.764 97 N CB -0.966 37.569 38.487 0.080 0.000 0.898 97 N HN 0.879 nan 8.380 nan 0.000 0.544 98 G N -2.107 106.113 108.800 -0.967 0.000 2.179 98 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 98 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 98 G C -0.023 174.595 174.900 -0.469 0.000 0.977 98 G CA 0.272 44.391 45.100 -1.634 0.000 0.641 98 G HN 0.793 nan 8.290 nan 0.000 0.533 99 V N 0.382 120.202 119.914 -0.157 0.000 2.459 99 V HA 0.716 4.836 4.120 0.000 0.000 0.295 99 V C -0.542 175.701 176.094 0.247 0.000 1.029 99 V CA -0.820 61.500 62.300 0.034 0.000 0.874 99 V CB 1.782 33.673 31.823 0.114 0.000 0.985 99 V HN 0.299 nan 8.190 nan 0.000 0.438 100 F N 7.255 127.246 119.950 0.068 0.000 2.359 100 F HA 0.628 5.155 4.527 0.000 0.000 0.369 100 F C -0.420 175.545 175.800 0.275 0.000 1.084 100 F CA -1.118 56.923 58.000 0.068 0.000 1.096 100 F CB 0.591 39.538 39.000 -0.087 0.000 1.335 100 F HN 0.567 nan 8.300 nan 0.000 0.457 101 Y N 2.404 122.614 120.300 -0.149 0.000 2.487 101 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 101 Y C -0.507 174.971 175.900 -0.704 0.000 1.076 101 Y CA -1.565 56.389 58.100 -0.244 0.000 1.115 101 Y CB 0.859 39.177 38.460 -0.237 0.000 1.235 101 Y HN 0.345 nan 8.280 nan 0.000 0.468 102 K N 1.901 121.727 120.400 -0.956 0.000 2.298 102 K HA 0.165 4.485 4.320 0.000 0.000 0.280 102 K C 0.246 176.500 176.600 -0.576 0.000 1.032 102 K CA -0.078 55.333 56.287 -1.460 0.000 0.958 102 K CB 0.488 32.026 32.500 -1.604 0.000 0.978 102 K HN 1.005 nan 8.250 nan 0.000 0.472 103 N N 1.383 119.753 118.700 -0.549 0.000 2.381 103 N HA -0.144 4.596 4.740 0.000 0.000 0.182 103 N C -0.323 175.090 175.510 -0.162 0.000 1.025 103 N CA 0.628 53.534 53.050 -0.241 0.000 0.888 103 N CB 0.163 38.515 38.487 -0.226 0.000 0.965 103 N HN 0.459 nan 8.380 nan 0.000 0.438 104 D N -0.166 120.096 120.400 -0.230 0.000 2.527 104 D HA 0.197 4.837 4.640 0.000 0.000 0.233 104 D C -0.446 175.776 176.300 -0.129 0.000 1.063 104 D CA -0.741 53.176 54.000 -0.139 0.000 0.880 104 D CB 2.017 42.748 40.800 -0.115 0.000 1.457 104 D HN -0.142 nan 8.370 nan 0.000 0.475 105 V N -0.364 119.510 119.914 -0.067 0.000 3.319 105 V HA 0.933 5.053 4.120 0.000 0.000 0.303 105 V C 0.524 176.605 176.094 -0.022 0.000 1.094 105 V CA 0.310 62.583 62.300 -0.044 0.000 1.106 105 V CB 0.533 32.335 31.823 -0.035 0.000 1.099 105 V HN 0.895 nan 8.190 nan 0.000 0.476 106 G N 1.137 109.941 108.800 0.008 0.000 2.435 106 G HA2 0.110 4.070 3.960 0.000 0.000 0.603 106 G HA3 0.110 4.070 3.960 0.000 0.000 0.603 106 G C -0.533 174.432 174.900 0.108 0.000 1.496 106 G CA -0.340 44.791 45.100 0.052 0.000 0.896 106 G HN 1.261 nan 8.290 nan 0.000 0.657 107 S N 1.171 116.932 115.700 0.102 0.000 3.829 107 S HA 0.209 4.679 4.470 0.000 0.000 0.250 107 S C 0.157 174.869 174.600 0.188 0.000 1.263 107 S CA -0.140 58.136 58.200 0.126 0.000 0.955 107 S CB -0.316 62.926 63.200 0.071 0.000 1.611 107 S HN 0.570 nan 8.310 nan 0.000 0.483 108 W N 2.779 124.116 121.300 0.062 0.000 2.190 108 W HA 0.501 5.161 4.660 0.000 0.000 0.330 108 W C 0.422 177.016 176.519 0.125 0.000 1.299 108 W CA -0.105 57.300 57.345 0.099 0.000 1.215 108 W CB 0.501 30.040 29.460 0.131 0.000 1.147 108 W HN 0.450 nan 8.180 nan 0.000 0.563 109 G N 2.895 111.288 108.800 -0.678 0.000 2.666 109 G HA2 0.681 4.641 3.960 0.000 0.000 0.303 109 G HA3 0.681 4.641 3.960 0.000 0.000 0.303 109 G C -0.854 173.232 174.900 -1.357 0.000 1.412 109 G CA -0.096 44.574 45.100 -0.716 0.000 0.979 109 G HN 1.023 nan 8.290 nan 0.000 0.507 110 G N 0.278 108.317 108.800 -1.269 0.000 2.428 110 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 110 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 110 G C -1.663 173.031 174.900 -0.343 0.000 1.303 110 G CA -0.773 43.745 45.100 -0.970 0.000 0.825 110 G HN 0.611 nan 8.290 nan 0.000 0.484 111 I N 1.137 121.693 120.570 -0.024 0.000 2.433 111 I HA 0.421 4.591 4.170 0.000 0.000 0.292 111 I C -0.498 175.700 176.117 0.135 0.000 1.001 111 I CA -0.655 60.675 61.300 0.049 0.000 1.119 111 I CB 1.608 39.615 38.000 0.012 0.000 1.289 111 I HN 0.246 nan 8.210 nan 0.000 0.438 112 I N 5.081 125.680 120.570 0.049 0.000 2.330 112 I HA 0.309 4.479 4.170 0.000 0.000 0.289 112 I C 0.753 176.786 176.117 -0.141 0.000 1.001 112 I CA -0.136 61.122 61.300 -0.069 0.000 1.193 112 I CB 1.415 39.320 38.000 -0.158 0.000 1.345 112 I HN 0.569 nan 8.210 nan 0.000 0.461 113 G N 7.390 116.108 108.800 -0.137 0.000 2.395 113 G HA2 0.550 4.510 3.960 0.000 0.000 0.283 113 G HA3 0.550 4.510 3.960 0.000 0.000 0.283 113 G C -0.293 174.303 174.900 -0.508 0.000 1.178 113 G CA -0.400 44.500 45.100 -0.334 0.000 0.837 113 G HN 0.415 nan 8.290 nan 0.000 0.518 114 I N 1.956 122.134 120.570 -0.653 0.000 2.339 114 I HA 0.358 4.528 4.170 0.000 0.000 0.290 114 I C -0.879 174.882 176.117 -0.593 0.000 0.994 114 I CA -0.873 60.147 61.300 -0.468 0.000 1.191 114 I CB 0.697 38.523 38.000 -0.290 0.000 1.343 114 I HN 0.393 nan 8.210 nan 0.000 0.458 115 Y N 4.055 124.309 120.300 -0.077 0.000 2.570 115 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 115 Y C 0.288 176.175 175.900 -0.022 0.000 1.014 115 Y CA -1.276 56.797 58.100 -0.046 0.000 1.063 115 Y CB 1.543 39.977 38.460 -0.042 0.000 1.272 115 Y HN 0.154 nan 8.280 nan 0.000 0.477 116 V N 1.755 121.757 119.914 0.148 0.000 2.521 116 V HA -0.021 4.099 4.120 0.000 0.000 0.286 116 V C -0.260 175.896 176.094 0.103 0.000 1.034 116 V CA 0.099 62.456 62.300 0.094 0.000 1.045 116 V CB 0.514 32.368 31.823 0.053 0.000 0.974 116 V HN 0.663 nan 8.190 nan 0.000 0.480 117 D N 4.465 124.935 120.400 0.118 0.000 2.479 117 D HA 0.506 5.147 4.640 0.000 0.000 0.218 117 D C 0.369 176.711 176.300 0.070 0.000 1.131 117 D CA 1.068 55.128 54.000 0.100 0.000 0.916 117 D CB 0.299 41.183 40.800 0.140 0.000 1.022 117 D HN 1.005 nan 8.370 nan 0.000 0.515 118 G N 3.087 111.908 108.800 0.035 0.000 2.777 118 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 118 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 118 G C -0.257 174.656 174.900 0.022 0.000 1.177 118 G CA -0.576 44.532 45.100 0.014 0.000 0.775 118 G HN 0.637 nan 8.290 nan 0.000 0.613 119 Q N 0.539 120.345 119.800 0.009 0.000 2.263 119 Q HA 0.292 4.632 4.340 0.000 0.000 0.289 119 Q C 0.513 176.519 176.000 0.011 0.000 1.061 119 Q CA 0.784 56.591 55.803 0.008 0.000 0.927 119 Q CB 0.158 28.896 28.738 0.001 0.000 1.154 119 Q HN 0.559 nan 8.270 nan 0.000 0.378 120 Q N 2.653 122.458 119.800 0.008 0.000 2.563 120 Q HA 0.092 4.432 4.340 0.000 0.000 0.367 120 Q C 0.236 176.227 176.000 -0.016 0.000 0.845 120 Q CA 0.097 55.903 55.803 0.004 0.000 1.077 120 Q CB 0.934 29.681 28.738 0.015 0.000 1.409 120 Q HN 0.880 nan 8.270 nan 0.000 0.396 121 T N -3.178 111.370 114.554 -0.011 0.000 3.163 121 T HA -0.012 4.338 4.350 0.000 0.000 0.260 121 T C 1.091 175.785 174.700 -0.011 0.000 1.156 121 T CA 0.649 62.741 62.100 -0.013 0.000 1.072 121 T CB 0.020 68.883 68.868 -0.008 0.000 0.937 121 T HN 0.222 nan 8.240 nan 0.000 0.528 122 N N 0.866 119.561 118.700 -0.007 0.000 2.280 122 N HA 0.041 4.781 4.740 0.000 0.000 0.192 122 N C -0.313 175.197 175.510 0.001 0.000 1.109 122 N CA 0.083 53.133 53.050 -0.000 0.000 0.855 122 N CB 0.224 38.713 38.487 0.005 0.000 0.974 122 N HN 0.353 nan 8.380 nan 0.000 0.482 123 T N 3.579 118.122 114.554 -0.019 0.000 2.822 123 T HA 0.038 4.388 4.350 0.000 0.000 0.288 123 T C -2.426 172.287 174.700 0.021 0.000 0.991 123 T CA -0.484 61.596 62.100 -0.033 0.000 1.176 123 T CB 0.812 69.589 68.868 -0.152 0.000 0.951 123 T HN 0.121 nan 8.240 nan 0.000 0.526 124 P HA 0.182 nan 4.420 nan 0.000 0.268 124 P C -2.343 175.059 177.300 0.170 0.000 1.204 124 P CA -1.273 61.890 63.100 0.106 0.000 0.768 124 P CB -0.212 31.553 31.700 0.108 0.000 0.842 125 P HA 0.305 nan 4.420 nan 0.000 0.267 125 P C 0.298 177.688 177.300 0.150 0.000 1.200 125 P CA 0.716 63.892 63.100 0.125 0.000 0.772 125 P CB 0.409 32.148 31.700 0.064 0.000 0.855 126 G N 1.311 110.217 108.800 0.177 0.000 2.341 126 G HA2 0.070 4.030 3.960 0.000 0.000 0.293 126 G HA3 0.070 4.030 3.960 0.000 0.000 0.293 126 G C -1.818 173.116 174.900 0.056 0.000 1.298 126 G CA -0.758 44.367 45.100 0.042 0.000 0.868 126 G HN 0.419 nan 8.290 nan 0.000 0.540 127 N N 0.359 118.984 118.700 -0.126 0.000 2.437 127 N HA 0.489 5.229 4.740 0.000 0.000 0.259 127 N C -1.387 173.993 175.510 -0.217 0.000 0.983 127 N CA -0.012 53.001 53.050 -0.061 0.000 0.937 127 N CB 1.388 39.844 38.487 -0.052 0.000 1.122 127 N HN 0.403 nan 8.380 nan 0.000 0.499 128 Y N 0.391 120.690 120.300 -0.003 0.000 2.387 128 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 128 Y C 0.717 176.617 175.900 0.001 0.000 1.067 128 Y CA -0.444 57.657 58.100 0.002 0.000 1.114 128 Y CB 1.882 40.343 38.460 0.002 0.000 1.208 128 Y HN 0.226 nan 8.280 nan 0.000 0.458 129 T N 4.081 118.707 114.554 0.120 0.000 2.900 129 T HA 0.542 4.892 4.350 0.000 0.000 0.295 129 T C -1.793 172.946 174.700 0.065 0.000 1.044 129 T CA -0.663 61.478 62.100 0.068 0.000 0.995 129 T CB 1.686 70.570 68.868 0.027 0.000 1.072 129 T HN 0.403 nan 8.240 nan 0.000 0.473 130 L N 2.486 123.727 121.223 0.030 0.000 2.446 130 L HA 0.627 4.967 4.340 0.000 0.000 0.268 130 L C -0.755 176.105 176.870 -0.016 0.000 0.975 130 L CA -0.028 54.813 54.840 0.003 0.000 0.848 130 L CB 1.626 43.669 42.059 -0.027 0.000 1.225 130 L HN 0.660 nan 8.230 nan 0.000 0.410 131 T N 6.215 120.767 114.554 -0.003 0.000 2.767 131 T HA 0.662 5.012 4.350 0.000 0.000 0.284 131 T C -0.341 174.354 174.700 -0.009 0.000 0.973 131 T CA -0.228 61.872 62.100 0.001 0.000 0.996 131 T CB 0.872 69.753 68.868 0.021 0.000 0.927 131 T HN 0.455 nan 8.240 nan 0.000 0.456 132 L N 2.914 124.127 121.223 -0.017 0.000 2.362 132 L HA 0.523 4.863 4.340 0.000 0.000 0.275 132 L C 0.108 176.998 176.870 0.032 0.000 0.998 132 L CA -0.784 54.042 54.840 -0.024 0.000 0.820 132 L CB 2.103 44.121 42.059 -0.070 0.000 1.270 132 L HN 0.578 nan 8.230 nan 0.000 0.415 133 T N 1.322 115.910 114.554 0.057 0.000 2.824 133 T HA 0.481 4.831 4.350 0.000 0.000 0.280 133 T C 0.370 175.222 174.700 0.254 0.000 0.995 133 T CA -0.534 61.653 62.100 0.145 0.000 1.009 133 T CB 1.722 70.698 68.868 0.179 0.000 0.955 133 T HN 0.699 nan 8.240 nan 0.000 0.452 134 G N 0.787 109.741 108.800 0.255 0.000 2.467 134 G HA2 0.608 4.568 3.960 0.000 0.000 0.257 134 G HA3 0.608 4.568 3.960 0.000 0.000 0.257 134 G C 0.177 175.290 174.900 0.355 0.000 1.227 134 G CA 0.057 45.342 45.100 0.309 0.000 0.835 134 G HN 1.031 nan 8.290 nan 0.000 0.556 135 G N -0.293 108.723 108.800 0.360 0.000 2.356 135 G HA2 0.592 4.553 3.960 0.000 0.000 0.281 135 G HA3 0.592 4.553 3.960 0.000 0.000 0.281 135 G C -1.503 173.496 174.900 0.165 0.000 1.246 135 G CA -0.178 44.931 45.100 0.015 0.000 0.889 135 G HN 1.376 nan 8.290 nan 0.000 0.486 136 Y N -2.264 117.980 120.300 -0.094 0.000 2.609 136 Y HA 0.800 5.350 4.550 0.000 0.000 0.342 136 Y C -0.994 174.965 175.900 0.100 0.000 1.058 136 Y CA -2.100 56.040 58.100 0.067 0.000 1.055 136 Y CB 1.864 40.326 38.460 0.003 0.000 1.292 136 Y HN 0.716 nan 8.280 nan 0.000 0.476 137 W N 3.163 124.570 121.300 0.177 0.000 2.391 137 W HA 0.790 5.450 4.660 0.000 0.000 0.311 137 W C -1.433 175.079 176.519 -0.012 0.000 1.087 137 W CA -0.689 56.648 57.345 -0.013 0.000 1.209 137 W CB 1.637 30.904 29.460 -0.321 0.000 1.273 137 W HN 0.980 nan 8.180 nan 0.000 0.482 138 A N 0.000 122.486 122.820 -0.556 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.814 52.037 -0.372 0.000 0.836 138 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486