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 2jkl_1_C DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEXGK 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 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.676 174.900 -0.373 0.000 0.946 0 G CA 0.000 44.795 45.100 -0.508 0.000 0.502 1 S N -0.490 114.872 115.700 -0.563 0.000 2.599 1 S HA 0.829 5.300 4.470 0.002 0.000 0.294 1 S C -1.113 173.366 174.600 -0.202 0.000 1.094 1 S CA -1.034 57.023 58.200 -0.239 0.000 0.931 1 S CB 2.567 65.671 63.200 -0.161 0.000 1.093 1 S HN 0.692 nan 8.310 nan 0.000 0.488 2 F N 1.298 121.198 119.950 -0.084 0.000 2.436 2 F HA 0.606 5.133 4.527 0.000 0.000 0.340 2 F C -0.468 175.248 175.800 -0.141 0.000 1.113 2 F CA -0.165 57.822 58.000 -0.021 0.000 1.022 2 F CB 1.620 40.690 39.000 0.117 0.000 1.128 2 F HN 0.610 nan 8.300 nan 0.000 0.466 3 T N 7.637 121.513 114.554 -1.130 0.000 2.788 3 T HA 0.331 4.682 4.350 0.002 0.000 0.296 3 T C -2.696 171.187 174.700 -1.362 0.000 1.009 3 T CA -1.397 60.061 62.100 -1.071 0.000 0.949 3 T CB 1.138 69.272 68.868 -1.223 0.000 0.946 3 T HN 0.314 nan 8.240 nan 0.000 0.453 4 P HA 0.281 nan 4.420 nan 0.000 0.267 4 P C -0.472 176.667 177.300 -0.269 0.000 1.209 4 P CA -0.074 62.807 63.100 -0.365 0.000 0.763 4 P CB 0.551 32.252 31.700 0.001 0.000 0.816 5 S N 2.463 118.076 115.700 -0.145 0.000 2.441 5 S HA 0.594 5.065 4.470 0.002 0.000 0.187 5 S C -0.519 174.126 174.600 0.074 0.000 0.917 5 S CA 0.175 58.361 58.200 -0.023 0.000 1.078 5 S CB -0.679 62.527 63.200 0.009 0.000 1.379 5 S HN 0.751 nan 8.310 nan 0.000 0.399 6 G N 1.812 110.664 108.800 0.086 0.000 2.345 6 G HA2 0.391 4.353 3.960 0.002 0.000 0.285 6 G HA3 0.391 4.353 3.960 0.002 0.000 0.285 6 G C -0.463 174.497 174.900 0.099 0.000 1.297 6 G CA 0.144 45.309 45.100 0.108 0.000 0.875 6 G HN 1.114 nan 8.290 nan 0.000 0.506 7 T N -2.348 112.264 114.554 0.097 0.000 2.884 7 T HA 0.753 5.104 4.350 0.002 0.000 0.277 7 T C -0.062 174.690 174.700 0.086 0.000 0.976 7 T CA -0.050 62.098 62.100 0.080 0.000 0.956 7 T CB 1.769 70.674 68.868 0.061 0.000 1.113 7 T HN 0.767 nan 8.240 nan 0.000 0.554 8 T N 0.538 115.131 114.554 0.066 0.000 2.807 8 T HA 0.663 5.014 4.350 0.002 0.000 0.279 8 T C 0.144 174.867 174.700 0.038 0.000 0.993 8 T CA -0.691 61.444 62.100 0.058 0.000 0.970 8 T CB 1.219 70.118 68.868 0.053 0.000 0.950 8 T HN 0.992 nan 8.240 nan 0.000 0.441 9 G N 1.599 110.416 108.800 0.029 0.000 2.372 9 G HA2 0.564 4.525 3.960 0.002 0.000 0.323 9 G HA3 0.564 4.525 3.960 0.002 0.000 0.323 9 G C -0.615 174.282 174.900 -0.005 0.000 1.152 9 G CA -0.529 44.576 45.100 0.009 0.000 0.906 9 G HN 0.615 nan 8.290 nan 0.000 0.460 10 T N 1.558 116.108 114.554 -0.007 0.000 2.786 10 T HA 0.470 4.821 4.350 0.002 0.000 0.283 10 T C -0.017 174.671 174.700 -0.020 0.000 0.992 10 T CA -0.245 61.849 62.100 -0.010 0.000 0.954 10 T CB 1.464 70.332 68.868 -0.000 0.000 0.934 10 T HN 0.356 nan 8.240 nan 0.000 0.440 11 T N 5.089 119.626 114.554 -0.029 0.000 2.744 11 T HA 0.394 4.745 4.350 0.002 0.000 0.291 11 T C -0.020 174.674 174.700 -0.010 0.000 0.957 11 T CA -0.616 61.462 62.100 -0.036 0.000 1.002 11 T CB 0.484 69.311 68.868 -0.067 0.000 0.919 11 T HN 0.378 nan 8.240 nan 0.000 0.468 12 K N 2.495 122.892 120.400 -0.004 0.000 2.259 12 K HA 0.750 5.072 4.320 0.002 0.000 0.252 12 K C -1.317 175.298 176.600 0.025 0.000 0.936 12 K CA -1.020 55.278 56.287 0.019 0.000 0.810 12 K CB 2.182 34.690 32.500 0.014 0.000 1.143 12 K HN 0.278 nan 8.250 nan 0.000 0.427 13 L N 0.796 122.057 121.223 0.064 0.000 2.505 13 L HA 0.350 4.692 4.340 0.002 0.000 0.266 13 L C -1.382 175.562 176.870 0.123 0.000 0.954 13 L CA 0.028 54.906 54.840 0.063 0.000 0.852 13 L CB 2.460 44.538 42.059 0.031 0.000 1.282 13 L HN 0.535 nan 8.230 nan 0.000 0.403 14 T N 4.291 118.895 114.554 0.085 0.000 2.749 14 T HA 0.590 4.941 4.350 0.002 0.000 0.287 14 T C -0.464 174.293 174.700 0.094 0.000 0.970 14 T CA -0.267 61.897 62.100 0.106 0.000 0.980 14 T CB 1.158 70.061 68.868 0.058 0.000 0.924 14 T HN 0.375 nan 8.240 nan 0.000 0.456 15 V N 4.759 124.762 119.914 0.148 0.000 2.439 15 V HA 0.657 4.778 4.120 0.002 0.000 0.282 15 V C 0.789 176.928 176.094 0.076 0.000 1.039 15 V CA -0.539 61.809 62.300 0.079 0.000 0.913 15 V CB 1.435 33.282 31.823 0.041 0.000 0.983 15 V HN 1.110 nan 8.190 nan 0.000 0.460 16 T N 1.616 116.194 114.554 0.039 0.000 2.742 16 T HA 0.634 4.985 4.350 0.002 0.000 0.282 16 T C -0.387 174.325 174.700 0.021 0.000 1.025 16 T CA -0.864 61.255 62.100 0.032 0.000 1.020 16 T CB 2.135 71.017 68.868 0.023 0.000 1.317 16 T HN 0.544 nan 8.240 nan 0.000 0.538 17 E N 0.020 120.231 120.200 0.017 0.000 2.700 17 E HA 0.358 4.709 4.350 0.002 0.000 0.253 17 E C 1.073 177.678 176.600 0.008 0.000 1.175 17 E CA -1.038 55.369 56.400 0.011 0.000 1.010 17 E CB 0.960 30.666 29.700 0.011 0.000 1.284 17 E HN 0.553 nan 8.360 nan 0.000 0.557 18 K N 0.125 120.529 120.400 0.006 0.000 2.032 18 K HA -0.103 4.218 4.320 0.002 0.000 0.209 18 K C 1.121 177.723 176.600 0.004 0.000 1.048 18 K CA 0.818 57.108 56.287 0.004 0.000 0.927 18 K CB -0.268 32.234 32.500 0.003 0.000 0.712 18 K HN 0.354 nan 8.250 nan 0.000 0.441 19 C N 3.263 122.566 119.300 0.005 0.000 2.416 19 C HA 0.170 4.631 4.460 0.002 0.000 0.355 19 C C -0.040 174.954 174.990 0.006 0.000 1.211 19 C CA -0.518 58.503 59.018 0.005 0.000 1.699 19 C CB -1.071 26.672 27.740 0.004 0.000 2.310 19 C HN 0.317 nan 8.230 nan 0.000 0.539 20 Q N 4.798 124.601 119.800 0.006 0.000 2.331 20 Q HA 0.612 4.954 4.340 0.002 0.000 0.267 20 Q C -1.554 174.450 176.000 0.006 0.000 1.006 20 Q CA -0.483 55.324 55.803 0.007 0.000 0.818 20 Q CB 1.697 30.439 28.738 0.007 0.000 1.276 20 Q HN 0.667 nan 8.270 nan 0.000 0.450 21 V N 5.411 125.329 119.914 0.007 0.000 2.304 21 V HA 0.402 4.523 4.120 0.002 0.000 0.278 21 V C -0.355 175.742 176.094 0.005 0.000 1.018 21 V CA -0.629 61.674 62.300 0.005 0.000 0.814 21 V CB 1.072 32.897 31.823 0.004 0.000 1.021 21 V HN 0.741 nan 8.190 nan 0.000 0.440 22 R N 3.362 123.865 120.500 0.004 0.000 2.248 22 R HA 0.561 4.902 4.340 0.002 0.000 0.328 22 R C -0.838 175.464 176.300 0.003 0.000 1.067 22 R CA -0.310 55.792 56.100 0.004 0.000 0.924 22 R CB 1.368 31.670 30.300 0.003 0.000 1.013 22 R HN 0.497 nan 8.270 nan 0.000 0.454 23 V N 3.202 123.118 119.914 0.003 0.000 2.417 23 V HA 0.615 4.736 4.120 0.002 0.000 0.291 23 V C 0.876 176.971 176.094 0.001 0.000 1.024 23 V CA -0.100 62.201 62.300 0.002 0.000 0.861 23 V CB 1.149 32.973 31.823 0.001 0.000 0.985 23 V HN 1.086 nan 8.190 nan 0.000 0.436 24 G N 4.769 113.569 108.800 0.001 0.000 2.593 24 G HA2 -0.166 3.795 3.960 0.002 0.000 0.237 24 G HA3 -0.166 3.795 3.960 0.002 0.000 0.237 24 G C -0.552 174.349 174.900 0.000 0.000 1.312 24 G CA -0.259 44.842 45.100 0.000 0.000 0.896 24 G HN 0.692 nan 8.290 nan 0.000 0.574 25 D N -0.085 120.315 120.400 -0.000 0.000 2.419 25 D HA 0.359 5.001 4.640 0.002 0.000 0.236 25 D C 1.007 177.307 176.300 -0.000 0.000 1.165 25 D CA -0.140 53.859 54.000 -0.001 0.000 0.882 25 D CB 0.778 41.578 40.800 -0.001 0.000 1.201 25 D HN 0.696 nan 8.370 nan 0.000 0.443 26 L N 1.812 123.034 121.223 -0.001 0.000 2.525 26 L HA 0.187 4.529 4.340 0.002 0.000 0.278 26 L C 0.401 177.270 176.870 -0.002 0.000 1.218 26 L CA 0.795 55.634 54.840 -0.001 0.000 0.878 26 L CB 0.131 42.189 42.059 -0.003 0.000 1.127 26 L HN 0.591 nan 8.230 nan 0.000 0.492 27 T N 1.265 115.818 114.554 -0.001 0.000 2.841 27 T HA 0.545 4.897 4.350 0.002 0.000 0.296 27 T C -0.584 174.115 174.700 -0.001 0.000 1.166 27 T CA -0.922 61.178 62.100 -0.000 0.000 1.007 27 T CB 0.886 69.756 68.868 0.003 0.000 1.253 27 T HN 0.344 nan 8.240 nan 0.000 0.511 28 V N 1.523 121.436 119.914 -0.002 0.000 2.439 28 V HA 0.587 4.708 4.120 0.002 0.000 0.271 28 V C 0.580 176.676 176.094 0.004 0.000 1.040 28 V CA 0.076 62.373 62.300 -0.005 0.000 1.002 28 V CB -0.384 31.431 31.823 -0.013 0.000 1.000 28 V HN 1.245 nan 8.190 nan 0.000 0.477 29 A N 6.151 128.972 122.820 0.003 0.000 2.449 29 A HA 0.887 5.209 4.320 0.002 0.000 0.302 29 A C -0.613 176.972 177.584 0.002 0.000 1.048 29 A CA -0.876 51.166 52.037 0.009 0.000 0.708 29 A CB 1.764 20.771 19.000 0.012 0.000 1.274 29 A HN 0.723 nan 8.150 nan 0.000 0.410 30 K N 0.509 120.910 120.400 0.001 0.000 2.508 30 K HA 0.611 4.932 4.320 0.002 0.000 0.260 30 K C -0.463 176.135 176.600 -0.004 0.000 0.949 30 K CA -0.629 55.654 56.287 -0.007 0.000 0.834 30 K CB 2.320 34.809 32.500 -0.019 0.000 1.365 30 K HN 0.877 nan 8.250 nan 0.000 0.437 31 T N -1.508 113.044 114.554 -0.005 0.000 2.904 31 T HA 0.146 4.497 4.350 0.002 0.000 0.290 31 T C 1.181 175.875 174.700 -0.011 0.000 1.018 31 T CA -0.593 61.505 62.100 -0.003 0.000 1.075 31 T CB 0.892 69.760 68.868 -0.001 0.000 0.986 31 T HN 0.737 nan 8.240 nan 0.000 0.523 32 R N 1.257 121.751 120.500 -0.010 0.000 2.193 32 R HA 0.011 4.352 4.340 0.002 0.000 0.229 32 R C 2.268 178.557 176.300 -0.018 0.000 1.110 32 R CA 1.285 57.372 56.100 -0.021 0.000 0.988 32 R CB -1.171 29.121 30.300 -0.015 0.000 0.871 32 R HN 0.741 nan 8.270 nan 0.000 0.458 33 G N 1.120 109.914 108.800 -0.009 0.000 2.471 33 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 33 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 33 G C 1.230 176.125 174.900 -0.007 0.000 1.125 33 G CA 0.124 45.220 45.100 -0.007 0.000 0.775 33 G HN 0.403 nan 8.290 nan 0.000 0.548 34 Q N -0.551 119.243 119.800 -0.010 0.000 2.425 34 Q HA 0.244 4.586 4.340 0.002 0.000 0.204 34 Q C 0.917 176.911 176.000 -0.011 0.000 0.933 34 Q CA -0.133 55.665 55.803 -0.008 0.000 0.939 34 Q CB 0.133 28.865 28.738 -0.009 0.000 1.044 34 Q HN 0.398 nan 8.270 nan 0.000 0.513 35 L N 2.623 123.835 121.223 -0.019 0.000 2.672 35 L HA 0.096 4.437 4.340 0.002 0.000 0.238 35 L C 0.503 177.369 176.870 -0.006 0.000 1.392 35 L CA -0.374 54.453 54.840 -0.022 0.000 1.238 35 L CB -1.063 40.967 42.059 -0.048 0.000 1.548 35 L HN 0.109 nan 8.230 nan 0.000 0.423 36 T N -4.266 110.290 114.554 0.003 0.000 2.849 36 T HA 0.153 4.505 4.350 0.002 0.000 0.284 36 T C 0.038 174.749 174.700 0.018 0.000 1.004 36 T CA -0.924 61.181 62.100 0.008 0.000 1.021 36 T CB 1.584 70.457 68.868 0.007 0.000 1.013 36 T HN 0.172 nan 8.240 nan 0.000 0.527 37 D N 0.534 120.943 120.400 0.015 0.000 2.493 37 D HA 0.328 4.970 4.640 0.002 0.000 0.240 37 D C 1.196 177.509 176.300 0.022 0.000 1.142 37 D CA 1.328 55.339 54.000 0.018 0.000 0.872 37 D CB -0.161 40.642 40.800 0.006 0.000 1.173 37 D HN 1.105 nan 8.370 nan 0.000 0.467 38 A N 2.243 125.087 122.820 0.040 0.000 3.383 38 A HA -0.137 4.185 4.320 0.002 0.000 0.264 38 A C 0.918 178.575 177.584 0.122 0.000 1.154 38 A CA 0.902 52.965 52.037 0.044 0.000 1.179 38 A CB -2.312 16.669 19.000 -0.032 0.000 1.133 38 A HN 1.262 nan 8.150 nan 0.000 0.933 39 A N 0.664 123.544 122.820 0.100 0.000 2.511 39 A HA 0.526 4.848 4.320 0.002 0.000 0.242 39 A C -1.480 176.185 177.584 0.134 0.000 1.069 39 A CA -0.200 51.894 52.037 0.094 0.000 0.763 39 A CB -0.144 18.881 19.000 0.041 0.000 1.001 39 A HN 0.503 nan 8.150 nan 0.000 0.498 40 P HA 0.267 nan 4.420 nan 0.000 0.280 40 P C 0.267 177.506 177.300 -0.102 0.000 1.244 40 P CA -0.069 63.016 63.100 -0.025 0.000 0.784 40 P CB 1.024 32.725 31.700 0.001 0.000 0.913 41 I N 0.772 121.223 120.570 -0.199 0.000 3.039 41 I HA 0.301 4.472 4.170 0.002 0.000 0.270 41 I C 1.181 177.208 176.117 -0.149 0.000 1.150 41 I CA 0.704 61.918 61.300 -0.143 0.000 1.448 41 I CB 0.130 38.050 38.000 -0.133 0.000 1.197 41 I HN 0.525 nan 8.210 nan 0.000 0.450 42 G N 1.141 109.810 108.800 -0.219 0.000 2.361 42 G HA2 0.285 4.246 3.960 0.002 0.000 0.299 42 G HA3 0.285 4.246 3.960 0.002 0.000 0.299 42 G C -3.216 171.558 174.900 -0.210 0.000 1.544 42 G CA -0.634 44.362 45.100 -0.173 0.000 0.860 42 G HN -0.246 nan 8.290 nan 0.000 0.610 43 P HA 0.673 nan 4.420 nan 0.000 0.285 43 P C -0.853 176.384 177.300 -0.105 0.000 1.269 43 P CA -0.702 62.317 63.100 -0.135 0.000 0.844 43 P CB 2.294 33.941 31.700 -0.087 0.000 1.094 44 V N 1.149 121.007 119.914 -0.094 0.000 2.482 44 V HA 0.278 4.399 4.120 0.002 0.000 0.295 44 V C 0.618 176.694 176.094 -0.031 0.000 1.026 44 V CA -0.554 61.707 62.300 -0.065 0.000 0.856 44 V CB 1.374 33.145 31.823 -0.086 0.000 1.001 44 V HN 0.748 nan 8.190 nan 0.000 0.424 45 T N 2.347 116.887 114.554 -0.023 0.000 2.913 45 T HA 0.673 5.024 4.350 0.002 0.000 0.297 45 T C -0.418 174.291 174.700 0.015 0.000 1.029 45 T CA -0.491 61.596 62.100 -0.022 0.000 1.104 45 T CB 1.566 70.415 68.868 -0.033 0.000 0.964 45 T HN 0.370 nan 8.240 nan 0.000 0.532 46 V N 3.319 123.235 119.914 0.003 0.000 2.623 46 V HA 0.459 4.581 4.120 0.002 0.000 0.304 46 V C -0.895 175.196 176.094 -0.005 0.000 1.054 46 V CA -0.798 61.554 62.300 0.088 0.000 0.882 46 V CB 1.879 33.898 31.823 0.326 0.000 1.002 46 V HN 0.908 nan 8.190 nan 0.000 0.424 47 Q N 3.217 123.047 119.800 0.050 0.000 2.337 47 Q HA 0.664 5.005 4.340 0.002 0.000 0.260 47 Q C -0.487 175.564 176.000 0.085 0.000 0.982 47 Q CA -0.199 55.615 55.803 0.018 0.000 0.734 47 Q CB 2.464 31.198 28.738 -0.006 0.000 1.272 47 Q HN 0.900 nan 8.270 nan 0.000 0.461 48 A N 3.161 126.051 122.820 0.116 0.000 2.312 48 A HA 0.853 5.174 4.320 0.002 0.000 0.326 48 A C -0.759 176.878 177.584 0.089 0.000 1.172 48 A CA -0.340 51.782 52.037 0.142 0.000 0.821 48 A CB 0.676 19.805 19.000 0.216 0.000 1.166 48 A HN 0.571 nan 8.150 nan 0.000 0.493 49 L N 0.682 121.951 121.223 0.077 0.000 2.422 49 L HA 0.679 5.020 4.340 0.002 0.000 0.264 49 L C 0.964 177.857 176.870 0.039 0.000 0.984 49 L CA 0.506 55.375 54.840 0.048 0.000 0.819 49 L CB 2.091 44.173 42.059 0.038 0.000 1.330 49 L HN 1.343 nan 8.230 nan 0.000 0.410 50 G N 1.054 109.866 108.800 0.020 0.000 2.198 50 G HA2 -0.255 3.707 3.960 0.002 0.000 0.260 50 G HA3 -0.255 3.707 3.960 0.002 0.000 0.260 50 G C 0.304 175.189 174.900 -0.025 0.000 1.025 50 G CA 0.322 45.421 45.100 -0.002 0.000 0.769 50 G HN 0.671 nan 8.290 nan 0.000 0.507 51 C N 0.775 120.069 119.300 -0.009 0.000 2.548 51 C HA 0.370 4.831 4.460 0.002 0.000 0.297 51 C C 1.957 176.928 174.990 -0.033 0.000 1.422 51 C CA -0.204 58.792 59.018 -0.037 0.000 1.785 51 C CB -0.942 26.808 27.740 0.018 0.000 2.593 51 C HN 0.760 nan 8.230 nan 0.000 0.545 52 D N 1.745 122.127 120.400 -0.030 0.000 2.221 52 D HA -0.105 4.537 4.640 0.002 0.000 0.204 52 D C 1.440 177.716 176.300 -0.040 0.000 0.982 52 D CA 1.635 55.622 54.000 -0.022 0.000 0.857 52 D CB 0.101 40.889 40.800 -0.020 0.000 0.934 52 D HN 0.441 nan 8.370 nan 0.000 0.475 53 A N -0.620 122.157 122.820 -0.072 0.000 2.594 53 A HA 0.307 4.629 4.320 0.002 0.000 0.287 53 A C 0.218 177.730 177.584 -0.120 0.000 1.227 53 A CA -0.659 51.328 52.037 -0.084 0.000 0.952 53 A CB 0.232 19.182 19.000 -0.084 0.000 1.161 53 A HN 0.004 nan 8.150 nan 0.000 0.524 54 R N -0.283 120.139 120.500 -0.131 0.000 2.837 54 R HA 0.467 4.808 4.340 0.002 0.000 0.271 54 R C -1.120 175.155 176.300 -0.042 0.000 0.993 54 R CA -0.615 55.393 56.100 -0.154 0.000 0.931 54 R CB 1.027 31.090 30.300 -0.394 0.000 1.206 54 R HN 0.341 nan 8.270 nan 0.000 0.474 55 Q N 1.098 120.918 119.800 0.033 0.000 2.360 55 Q HA 0.262 4.604 4.340 0.002 0.000 0.254 55 Q C -0.222 175.856 176.000 0.130 0.000 0.975 55 Q CA -0.505 55.331 55.803 0.055 0.000 0.912 55 Q CB 1.812 30.621 28.738 0.119 0.000 1.212 55 Q HN 0.244 nan 8.270 nan 0.000 0.452 56 V N 2.200 122.152 119.914 0.064 0.000 2.788 56 V HA 0.237 4.358 4.120 0.002 0.000 0.307 56 V C 0.222 176.458 176.094 0.237 0.000 1.069 56 V CA 0.567 62.976 62.300 0.182 0.000 1.173 56 V CB 0.635 32.590 31.823 0.221 0.000 0.925 56 V HN 0.871 nan 8.190 nan 0.000 0.492 57 A N 5.878 128.963 122.820 0.442 0.000 2.606 57 A HA 0.843 5.165 4.320 0.002 0.000 0.293 57 A C -1.657 176.277 177.584 0.583 0.000 1.082 57 A CA -0.628 51.749 52.037 0.566 0.000 0.685 57 A CB 1.614 21.022 19.000 0.680 0.000 1.284 57 A HN 0.549 nan 8.150 nan 0.000 0.408 58 L N 1.083 122.562 121.223 0.427 0.000 2.385 58 L HA 0.611 4.953 4.340 0.002 0.000 0.273 58 L C -0.198 176.613 176.870 -0.098 0.000 0.990 58 L CA -0.406 54.556 54.840 0.202 0.000 0.821 58 L CB 1.533 43.685 42.059 0.156 0.000 1.279 58 L HN 0.943 nan 8.230 nan 0.000 0.412 59 K N 1.946 122.122 120.400 -0.373 0.000 2.292 59 K HA 0.777 5.099 4.320 0.002 0.000 0.257 59 K C -0.483 175.988 176.600 -0.214 0.000 0.940 59 K CA -0.384 55.572 56.287 -0.551 0.000 0.811 59 K CB 2.020 33.791 32.500 -1.215 0.000 1.120 59 K HN 0.747 nan 8.250 nan 0.000 0.428 60 A N 3.538 126.296 122.820 -0.105 0.000 2.340 60 A HA 0.236 4.558 4.320 0.002 0.000 0.268 60 A C -0.605 177.082 177.584 0.172 0.000 1.100 60 A CA -0.482 51.591 52.037 0.060 0.000 0.803 60 A CB 0.298 19.445 19.000 0.244 0.000 1.043 60 A HN 0.871 nan 8.150 nan 0.000 0.488 61 D N 0.737 121.223 120.400 0.143 0.000 2.419 61 D HA 0.161 4.803 4.640 0.002 0.000 0.236 61 D C 1.463 177.884 176.300 0.201 0.000 1.165 61 D CA 0.870 54.954 54.000 0.141 0.000 0.882 61 D CB 0.656 41.498 40.800 0.070 0.000 1.201 61 D HN 0.541 nan 8.370 nan 0.000 0.443 62 T N 0.524 115.150 114.554 0.119 0.000 2.737 62 T HA -0.174 4.177 4.350 0.002 0.000 0.269 62 T C 0.865 175.399 174.700 -0.277 0.000 1.040 62 T CA 1.116 63.152 62.100 -0.108 0.000 1.142 62 T CB -0.083 68.743 68.868 -0.072 0.000 0.861 62 T HN 0.381 nan 8.240 nan 0.000 0.456 63 D N 0.862 121.205 120.400 -0.095 0.000 2.363 63 D HA 0.053 4.695 4.640 0.002 0.000 0.226 63 D C 1.080 177.360 176.300 -0.032 0.000 1.020 63 D CA 0.436 54.411 54.000 -0.041 0.000 0.892 63 D CB -0.317 40.491 40.800 0.014 0.000 0.900 63 D HN 0.484 nan 8.370 nan 0.000 0.531 64 N N -0.678 117.920 118.700 -0.170 0.000 2.187 64 N HA 0.146 4.887 4.740 0.002 0.000 0.212 64 N C -0.480 174.511 175.510 -0.865 0.000 1.152 64 N CA -0.276 52.532 53.050 -0.405 0.000 0.872 64 N CB 0.617 39.055 38.487 -0.081 0.000 1.025 64 N HN 0.079 nan 8.380 nan 0.000 0.514 65 F N -1.402 118.057 119.950 -0.818 0.000 2.686 65 F HA 0.697 5.224 4.527 -0.001 0.000 0.311 65 F C -0.965 174.749 175.800 -0.144 0.000 1.128 65 F CA -0.925 56.668 58.000 -0.679 0.000 0.946 65 F CB 1.451 40.164 39.000 -0.478 0.000 1.336 65 F HN -0.265 nan 8.300 nan 0.000 0.457 69 K N 0.363 120.732 120.400 -0.052 0.000 2.207 69 K HA 0.716 5.038 4.320 0.002 0.000 0.255 69 K C -1.253 175.320 176.600 -0.045 0.000 0.941 69 K CA -0.692 55.632 56.287 0.063 0.000 0.825 69 K CB 1.836 34.519 32.500 0.305 0.000 1.119 69 K HN 0.027 nan 8.250 nan 0.000 0.430 70 F N 2.419 122.486 119.950 0.195 0.000 2.470 70 F HA 0.565 5.093 4.527 0.002 0.000 0.329 70 F C -0.263 175.597 175.800 0.099 0.000 1.072 70 F CA -0.654 57.328 58.000 -0.030 0.000 0.989 70 F CB 1.095 40.045 39.000 -0.084 0.000 1.193 70 F HN 0.406 nan 8.300 nan 0.000 0.481 71 F N 0.274 120.354 119.950 0.216 0.000 2.688 71 F HA 0.610 5.138 4.527 0.001 0.000 0.308 71 F C -1.917 173.893 175.800 0.018 0.000 1.117 71 F CA -1.468 56.534 58.000 0.004 0.000 0.976 71 F CB 0.281 39.089 39.000 -0.320 0.000 1.291 71 F HN 0.127 nan 8.300 nan 0.000 0.439 72 L N 2.786 124.133 121.223 0.207 0.000 2.436 72 L HA 0.536 4.878 4.340 0.002 0.000 0.265 72 L C -0.379 176.688 176.870 0.329 0.000 1.168 72 L CA -0.111 54.845 54.840 0.194 0.000 0.815 72 L CB 0.986 43.139 42.059 0.156 0.000 1.109 72 L HN 0.701 nan 8.230 nan 0.000 0.462 73 I N 0.654 121.391 120.570 0.278 0.000 2.545 73 I HA 0.402 4.573 4.170 0.002 0.000 0.292 73 I C 0.057 176.182 176.117 0.014 0.000 1.040 73 I CA -0.153 61.281 61.300 0.223 0.000 1.068 73 I CB 1.946 40.060 38.000 0.190 0.000 1.251 73 I HN 0.713 nan 8.210 nan 0.000 0.424 74 S N 3.890 119.453 115.700 -0.228 0.000 2.580 74 S HA 0.101 4.573 4.470 0.002 0.000 0.266 74 S C 0.712 175.140 174.600 -0.287 0.000 1.354 74 S CA -0.187 57.636 58.200 -0.628 0.000 1.008 74 S CB 0.534 63.326 63.200 -0.680 0.000 0.898 74 S HN 0.653 nan 8.310 nan 0.000 0.555 75 D N 1.535 121.769 120.400 -0.276 0.000 2.149 75 D HA -0.137 4.505 4.640 0.002 0.000 0.198 75 D C 1.534 177.771 176.300 -0.105 0.000 0.990 75 D CA 1.681 55.593 54.000 -0.146 0.000 0.839 75 D CB -0.486 40.240 40.800 -0.123 0.000 0.948 75 D HN 0.843 nan 8.370 nan 0.000 0.460 76 N N -0.007 118.623 118.700 -0.117 0.000 2.383 76 N HA -0.080 4.661 4.740 0.002 0.000 0.192 76 N C 0.289 175.762 175.510 -0.061 0.000 1.141 76 N CA 0.332 53.336 53.050 -0.076 0.000 0.851 76 N CB -0.202 38.243 38.487 -0.070 0.000 0.976 76 N HN -0.064 nan 8.380 nan 0.000 0.465 77 N N -0.577 118.084 118.700 -0.065 0.000 2.936 77 N HA -0.244 4.497 4.740 0.002 0.000 0.236 77 N C 0.737 176.227 175.510 -0.035 0.000 0.930 77 N CA 1.294 54.324 53.050 -0.034 0.000 0.966 77 N CB -1.094 37.381 38.487 -0.020 0.000 1.090 77 N HN 0.569 nan 8.380 nan 0.000 0.592 78 R N -0.207 120.262 120.500 -0.053 0.000 2.090 78 R HA 0.113 4.454 4.340 0.002 0.000 0.219 78 R C -0.605 175.668 176.300 -0.046 0.000 1.100 78 R CA 0.930 57.002 56.100 -0.046 0.000 0.991 78 R CB 0.220 30.496 30.300 -0.041 0.000 0.893 78 R HN 0.234 nan 8.270 nan 0.000 0.443 79 D N 1.283 121.666 120.400 -0.028 0.000 2.168 79 D HA 0.185 4.826 4.640 0.002 0.000 0.246 79 D C -0.790 175.570 176.300 0.100 0.000 1.050 79 D CA -0.110 53.917 54.000 0.045 0.000 0.857 79 D CB 1.974 42.861 40.800 0.146 0.000 1.169 79 D HN 0.038 nan 8.370 nan 0.000 0.453 80 K N 1.016 121.380 120.400 -0.061 0.000 2.207 80 K HA 0.496 4.818 4.320 0.002 0.000 0.255 80 K C -0.836 175.622 176.600 -0.236 0.000 0.941 80 K CA -0.990 55.144 56.287 -0.256 0.000 0.825 80 K CB 2.065 34.025 32.500 -0.902 0.000 1.119 80 K HN 0.117 nan 8.250 nan 0.000 0.430 81 L N 3.727 124.841 121.223 -0.182 0.000 2.366 81 L HA 0.327 4.669 4.340 0.002 0.000 0.266 81 L C -1.497 175.336 176.870 -0.062 0.000 1.010 81 L CA -0.447 54.290 54.840 -0.171 0.000 0.879 81 L CB 0.203 42.100 42.059 -0.270 0.000 1.228 81 L HN 0.464 nan 8.230 nan 0.000 0.439 82 Y N 4.004 124.363 120.300 0.099 0.000 2.511 82 Y HA 0.426 4.980 4.550 0.005 0.000 0.332 82 Y C 0.762 176.736 175.900 0.123 0.000 1.177 82 Y CA 0.440 58.643 58.100 0.171 0.000 1.422 82 Y CB 0.782 39.311 38.460 0.115 0.000 1.271 82 Y HN 0.500 nan 8.280 nan 0.000 0.550 83 V N 0.320 120.412 119.914 0.296 0.000 3.130 83 V HA 0.620 4.742 4.120 0.002 0.000 0.310 83 V C -0.973 175.221 176.094 0.165 0.000 1.158 83 V CA -1.212 61.191 62.300 0.171 0.000 1.029 83 V CB 2.412 34.276 31.823 0.068 0.000 1.057 83 V HN 0.691 nan 8.190 nan 0.000 0.436 84 N N 1.148 119.914 118.700 0.109 0.000 2.361 84 N HA 0.688 5.429 4.740 0.002 0.000 0.302 84 N C -1.224 174.260 175.510 -0.043 0.000 1.074 84 N CA -0.308 52.780 53.050 0.064 0.000 0.850 84 N CB 2.293 40.823 38.487 0.073 0.000 1.228 84 N HN 0.753 nan 8.380 nan 0.000 0.491 85 I N 1.443 121.850 120.570 -0.270 0.000 2.378 85 I HA 0.419 4.590 4.170 0.002 0.000 0.291 85 I C 0.130 175.937 176.117 -0.517 0.000 0.992 85 I CA -0.535 60.423 61.300 -0.570 0.000 1.154 85 I CB 1.590 38.886 38.000 -1.172 0.000 1.315 85 I HN 0.229 nan 8.210 nan 0.000 0.448 86 R N 8.214 128.564 120.500 -0.249 0.000 2.515 86 R HA 0.459 4.800 4.340 0.002 0.000 0.278 86 R C -2.905 173.365 176.300 -0.050 0.000 1.107 86 R CA -1.463 54.587 56.100 -0.084 0.000 0.945 86 R CB 2.514 32.822 30.300 0.014 0.000 1.219 86 R HN 0.222 nan 8.270 nan 0.000 0.434 87 P HA 0.007 nan 4.420 nan 0.000 0.269 87 P C 0.453 177.822 177.300 0.114 0.000 1.215 87 P CA -0.018 63.077 63.100 -0.008 0.000 0.780 87 P CB 1.169 32.823 31.700 -0.076 0.000 0.898 88 T N -2.135 112.521 114.554 0.170 0.000 3.023 88 T HA -0.056 4.295 4.350 0.002 0.000 0.266 88 T C 0.664 175.453 174.700 0.148 0.000 1.093 88 T CA 0.514 62.700 62.100 0.143 0.000 1.129 88 T CB -0.620 68.318 68.868 0.117 0.000 0.899 88 T HN 0.490 nan 8.240 nan 0.000 0.491 89 D N 1.211 121.743 120.400 0.220 0.000 2.507 89 D HA 0.157 4.799 4.640 0.002 0.000 0.280 89 D C 0.458 176.867 176.300 0.182 0.000 1.219 89 D CA -0.934 53.193 54.000 0.212 0.000 1.085 89 D CB 0.018 40.996 40.800 0.297 0.000 1.134 89 D HN -0.062 nan 8.370 nan 0.000 0.583 90 N N -0.981 117.819 118.700 0.165 0.000 2.295 90 N HA 0.065 4.806 4.740 0.002 0.000 0.221 90 N C -0.353 175.233 175.510 0.127 0.000 1.129 90 N CA -0.085 53.038 53.050 0.122 0.000 0.836 90 N CB -0.008 38.530 38.487 0.085 0.000 1.040 90 N HN 0.458 nan 8.380 nan 0.000 0.494 91 S N -0.105 115.707 115.700 0.187 0.000 2.576 91 S HA 0.538 5.009 4.470 0.002 0.000 0.276 91 S C 0.350 175.039 174.600 0.149 0.000 1.339 91 S CA -0.877 57.400 58.200 0.129 0.000 1.039 91 S CB 1.890 65.154 63.200 0.107 0.000 0.902 91 S HN 0.209 nan 8.310 nan 0.000 0.516 92 A N 2.534 125.336 122.820 -0.029 0.000 2.290 92 A HA 0.651 4.972 4.320 0.002 0.000 0.310 92 A C -0.923 176.506 177.584 -0.258 0.000 1.202 92 A CA -0.801 51.205 52.037 -0.052 0.000 0.837 92 A CB -0.045 18.894 19.000 -0.102 0.000 1.139 92 A HN 0.825 nan 8.150 nan 0.000 0.509 93 W N 0.151 121.196 121.300 -0.426 0.000 2.975 93 W HA 0.671 5.333 4.660 0.003 0.000 0.342 93 W C -0.090 175.962 176.519 -0.778 0.000 1.168 93 W CA -0.112 56.776 57.345 -0.762 0.000 1.141 93 W CB 2.074 30.808 29.460 -1.211 0.000 1.445 93 W HN 0.583 nan 8.180 nan 0.000 0.560 94 T N 0.875 114.886 114.554 -0.905 0.000 2.907 94 T HA 0.581 4.932 4.350 0.002 0.000 0.292 94 T C -0.851 173.394 174.700 -0.759 0.000 1.043 94 T CA -0.611 60.979 62.100 -0.851 0.000 1.003 94 T CB 1.674 69.866 68.868 -1.126 0.000 1.084 94 T HN 0.166 nan 8.240 nan 0.000 0.483 95 T N 2.671 117.063 114.554 -0.271 0.000 2.771 95 T HA 0.486 4.837 4.350 0.002 0.000 0.281 95 T C -0.954 173.707 174.700 -0.065 0.000 0.982 95 T CA -0.556 61.550 62.100 0.010 0.000 0.978 95 T CB 0.791 69.789 68.868 0.216 0.000 0.930 95 T HN 0.515 nan 8.240 nan 0.000 0.447 96 D N 3.446 123.841 120.400 -0.009 0.000 2.358 96 D HA 0.154 4.796 4.640 0.002 0.000 0.253 96 D C -0.055 176.254 176.300 0.014 0.000 1.288 96 D CA -0.491 53.543 54.000 0.056 0.000 0.950 96 D CB 0.317 41.234 40.800 0.195 0.000 1.197 96 D HN 0.533 nan 8.370 nan 0.000 0.550 97 N N 3.115 121.786 118.700 -0.047 0.000 2.669 97 N HA -0.241 4.501 4.740 0.002 0.000 0.266 97 N C 0.962 176.147 175.510 -0.542 0.000 1.024 97 N CA 2.081 55.073 53.050 -0.097 0.000 0.766 97 N CB -0.973 37.568 38.487 0.089 0.000 0.898 97 N HN 0.837 nan 8.380 nan 0.000 0.548 98 G N -1.854 106.376 108.800 -0.950 0.000 2.199 98 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 98 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 98 G C 0.032 174.646 174.900 -0.476 0.000 0.982 98 G CA 0.218 44.338 45.100 -1.634 0.000 0.632 98 G HN 0.800 nan 8.290 nan 0.000 0.529 99 V N 0.977 120.778 119.914 -0.188 0.000 2.435 99 V HA 0.691 4.813 4.120 0.002 0.000 0.290 99 V C -0.411 175.828 176.094 0.242 0.000 1.030 99 V CA -0.715 61.592 62.300 0.011 0.000 0.881 99 V CB 1.610 33.483 31.823 0.083 0.000 0.983 99 V HN 0.317 nan 8.190 nan 0.000 0.445 100 F N 7.563 127.556 119.950 0.071 0.000 2.347 100 F HA 0.652 5.181 4.527 0.003 0.000 0.366 100 F C -0.458 175.503 175.800 0.268 0.000 1.107 100 F CA -1.108 56.931 58.000 0.066 0.000 1.058 100 F CB 0.705 39.636 39.000 -0.115 0.000 1.236 100 F HN 0.565 nan 8.300 nan 0.000 0.456 101 Y N 3.095 123.265 120.300 -0.216 0.000 2.524 101 Y HA 0.591 5.142 4.550 0.001 0.000 0.344 101 Y C -0.805 174.683 175.900 -0.688 0.000 1.012 101 Y CA -1.621 56.316 58.100 -0.271 0.000 1.068 101 Y CB 0.970 39.225 38.460 -0.342 0.000 1.249 101 Y HN 0.480 nan 8.280 nan 0.000 0.468 102 K N 1.872 121.680 120.400 -0.986 0.000 2.298 102 K HA 0.166 4.487 4.320 0.002 0.000 0.280 102 K C 0.140 176.371 176.600 -0.615 0.000 1.032 102 K CA -0.336 55.015 56.287 -1.559 0.000 0.958 102 K CB 0.580 32.018 32.500 -1.769 0.000 0.978 102 K HN 0.867 nan 8.250 nan 0.000 0.472 103 N N 2.061 120.412 118.700 -0.581 0.000 2.453 103 N HA -0.099 4.643 4.740 0.002 0.000 0.183 103 N C -0.782 174.642 175.510 -0.143 0.000 1.041 103 N CA 0.857 53.755 53.050 -0.253 0.000 0.900 103 N CB -0.175 38.169 38.487 -0.240 0.000 0.961 103 N HN 0.641 nan 8.380 nan 0.000 0.443 104 D N -2.138 118.139 120.400 -0.205 0.000 2.581 104 D HA 0.338 4.980 4.640 0.002 0.000 0.232 104 D C 0.033 176.266 176.300 -0.112 0.000 1.143 104 D CA -1.051 52.880 54.000 -0.115 0.000 0.881 104 D CB 1.374 42.115 40.800 -0.098 0.000 1.500 104 D HN -0.129 nan 8.370 nan 0.000 0.458 105 V N -1.961 117.919 119.914 -0.058 0.000 3.376 105 V HA 0.836 4.957 4.120 0.002 0.000 0.303 105 V C 0.763 176.841 176.094 -0.027 0.000 1.100 105 V CA 0.383 62.657 62.300 -0.043 0.000 1.126 105 V CB 0.075 31.877 31.823 -0.036 0.000 1.085 105 V HN 1.423 nan 8.190 nan 0.000 0.480 106 G N 1.168 109.966 108.800 -0.003 0.000 2.379 106 G HA2 0.132 4.094 3.960 0.002 0.000 0.609 106 G HA3 0.132 4.094 3.960 0.002 0.000 0.609 106 G C -0.567 174.388 174.900 0.092 0.000 1.484 106 G CA -0.345 44.779 45.100 0.039 0.000 0.921 106 G HN 1.252 nan 8.290 nan 0.000 0.658 107 S N 0.946 116.705 115.700 0.097 0.000 3.919 107 S HA 0.268 4.739 4.470 0.002 0.000 0.245 107 S C 0.071 174.787 174.600 0.192 0.000 1.344 107 S CA -0.244 58.032 58.200 0.125 0.000 0.896 107 S CB -0.238 63.005 63.200 0.072 0.000 1.557 107 S HN 0.584 nan 8.310 nan 0.000 0.468 108 W N 2.718 124.054 121.300 0.059 0.000 2.190 108 W HA 0.505 5.165 4.660 0.000 0.000 0.330 108 W C 0.427 177.020 176.519 0.122 0.000 1.299 108 W CA 0.007 57.410 57.345 0.096 0.000 1.215 108 W CB 0.496 30.037 29.460 0.135 0.000 1.147 108 W HN 0.457 nan 8.180 nan 0.000 0.563 109 G N 2.556 110.991 108.800 -0.608 0.000 2.617 109 G HA2 0.696 4.658 3.960 0.002 0.000 0.306 109 G HA3 0.696 4.658 3.960 0.002 0.000 0.306 109 G C -0.890 173.160 174.900 -1.417 0.000 1.360 109 G CA -0.121 44.562 45.100 -0.694 0.000 0.983 109 G HN 1.042 nan 8.290 nan 0.000 0.496 110 G N 0.059 108.084 108.800 -1.293 0.000 2.340 110 G HA2 0.463 4.424 3.960 0.002 0.000 0.299 110 G HA3 0.463 4.424 3.960 0.002 0.000 0.299 110 G C -1.830 172.837 174.900 -0.389 0.000 1.291 110 G CA -0.727 43.746 45.100 -1.045 0.000 0.841 110 G HN 0.587 nan 8.290 nan 0.000 0.500 111 I N 1.058 121.591 120.570 -0.062 0.000 2.433 111 I HA 0.459 4.631 4.170 0.002 0.000 0.292 111 I C -0.431 175.763 176.117 0.128 0.000 1.001 111 I CA -0.850 60.468 61.300 0.030 0.000 1.119 111 I CB 1.488 39.490 38.000 0.004 0.000 1.289 111 I HN 0.267 nan 8.210 nan 0.000 0.438 112 I N 4.883 125.480 120.570 0.046 0.000 2.339 112 I HA 0.354 4.525 4.170 0.002 0.000 0.290 112 I C 0.754 176.795 176.117 -0.126 0.000 0.994 112 I CA -0.219 61.047 61.300 -0.057 0.000 1.191 112 I CB 1.488 39.397 38.000 -0.152 0.000 1.343 112 I HN 0.572 nan 8.210 nan 0.000 0.458 113 G N 7.194 115.930 108.800 -0.108 0.000 2.377 113 G HA2 0.561 4.523 3.960 0.002 0.000 0.299 113 G HA3 0.561 4.523 3.960 0.002 0.000 0.299 113 G C -0.394 174.234 174.900 -0.453 0.000 1.150 113 G CA -0.358 44.570 45.100 -0.286 0.000 0.847 113 G HN 0.383 nan 8.290 nan 0.000 0.501 114 I N 1.975 122.152 120.570 -0.654 0.000 2.355 114 I HA 0.360 4.531 4.170 0.002 0.000 0.288 114 I C -0.915 174.838 176.117 -0.607 0.000 0.999 114 I CA -1.218 59.802 61.300 -0.466 0.000 1.163 114 I CB 0.619 38.437 38.000 -0.304 0.000 1.316 114 I HN 0.379 nan 8.210 nan 0.000 0.454 115 Y N 4.141 124.389 120.300 -0.086 0.000 2.485 115 Y HA 0.477 5.031 4.550 0.006 0.000 0.345 115 Y C 0.360 176.245 175.900 -0.026 0.000 0.998 115 Y CA -1.248 56.822 58.100 -0.051 0.000 1.059 115 Y CB 1.607 40.038 38.460 -0.047 0.000 1.234 115 Y HN 0.161 nan 8.280 nan 0.000 0.461 116 V N 2.024 122.018 119.914 0.132 0.000 2.599 116 V HA -0.061 4.060 4.120 0.002 0.000 0.300 116 V C -0.191 175.966 176.094 0.105 0.000 1.034 116 V CA 0.320 62.672 62.300 0.088 0.000 1.115 116 V CB 0.448 32.300 31.823 0.049 0.000 0.934 116 V HN 0.681 nan 8.190 nan 0.000 0.485 117 D N 4.244 124.716 120.400 0.119 0.000 2.467 117 D HA 0.528 5.170 4.640 0.002 0.000 0.220 117 D C 0.285 176.632 176.300 0.079 0.000 1.103 117 D CA 1.084 55.148 54.000 0.105 0.000 0.886 117 D CB 0.405 41.291 40.800 0.143 0.000 1.025 117 D HN 1.010 nan 8.370 nan 0.000 0.514 118 G N 2.898 111.724 108.800 0.042 0.000 2.705 118 G HA2 -0.180 3.782 3.960 0.002 0.000 0.686 118 G HA3 -0.180 3.782 3.960 0.002 0.000 0.686 118 G C -0.390 174.526 174.900 0.027 0.000 1.285 118 G CA -0.735 44.377 45.100 0.020 0.000 0.800 118 G HN 0.612 nan 8.290 nan 0.000 0.611 119 Q N 0.099 119.907 119.800 0.013 0.000 2.255 119 Q HA 0.358 4.700 4.340 0.002 0.000 0.280 119 Q C 0.569 176.579 176.000 0.016 0.000 1.068 119 Q CA 0.619 56.429 55.803 0.011 0.000 0.911 119 Q CB 0.151 28.891 28.738 0.003 0.000 1.157 119 Q HN 0.526 nan 8.270 nan 0.000 0.380 120 Q N 2.276 122.083 119.800 0.012 0.000 2.227 120 Q HA 0.080 4.421 4.340 0.002 0.000 0.332 120 Q C 0.389 176.381 176.000 -0.014 0.000 0.878 120 Q CA 0.086 55.893 55.803 0.007 0.000 1.120 120 Q CB 0.920 29.667 28.738 0.015 0.000 1.315 120 Q HN 0.850 nan 8.270 nan 0.000 0.414 121 T N -2.977 111.571 114.554 -0.009 0.000 3.155 121 T HA -0.015 4.336 4.350 0.002 0.000 0.264 121 T C 1.074 175.768 174.700 -0.010 0.000 1.160 121 T CA 0.726 62.819 62.100 -0.012 0.000 1.075 121 T CB -0.019 68.845 68.868 -0.006 0.000 0.921 121 T HN 0.083 nan 8.240 nan 0.000 0.533 122 N N 0.921 119.618 118.700 -0.006 0.000 2.230 122 N HA 0.120 4.861 4.740 0.002 0.000 0.202 122 N C -0.195 175.316 175.510 0.001 0.000 1.119 122 N CA 0.044 53.094 53.050 0.000 0.000 0.851 122 N CB 0.264 38.754 38.487 0.005 0.000 0.990 122 N HN 0.388 nan 8.380 nan 0.000 0.497 123 T N 3.082 117.625 114.554 -0.019 0.000 2.908 123 T HA 0.080 4.431 4.350 0.002 0.000 0.301 123 T C -2.391 172.323 174.700 0.023 0.000 1.019 123 T CA -0.448 61.633 62.100 -0.030 0.000 1.152 123 T CB 0.760 69.540 68.868 -0.146 0.000 0.966 123 T HN 0.063 nan 8.240 nan 0.000 0.540 124 P HA 0.247 nan 4.420 nan 0.000 0.271 124 P C -2.440 174.961 177.300 0.169 0.000 1.216 124 P CA -1.449 61.715 63.100 0.106 0.000 0.776 124 P CB -0.195 31.570 31.700 0.109 0.000 0.881 125 P HA 0.348 nan 4.420 nan 0.000 0.268 125 P C 0.208 177.593 177.300 0.142 0.000 1.205 125 P CA 0.684 63.859 63.100 0.126 0.000 0.771 125 P CB 0.452 32.191 31.700 0.064 0.000 0.858 126 G N 1.689 110.596 108.800 0.179 0.000 2.324 126 G HA2 0.111 4.073 3.960 0.002 0.000 0.293 126 G HA3 0.111 4.073 3.960 0.002 0.000 0.293 126 G C -1.830 173.095 174.900 0.041 0.000 1.297 126 G CA -0.727 44.391 45.100 0.030 0.000 0.853 126 G HN 0.380 nan 8.290 nan 0.000 0.535 127 N N 0.131 118.744 118.700 -0.145 0.000 2.419 127 N HA 0.562 5.303 4.740 0.002 0.000 0.277 127 N C -1.450 173.916 175.510 -0.240 0.000 1.006 127 N CA -0.010 52.998 53.050 -0.071 0.000 0.923 127 N CB 1.451 39.903 38.487 -0.059 0.000 1.140 127 N HN 0.420 nan 8.380 nan 0.000 0.488 128 Y N 0.095 120.391 120.300 -0.005 0.000 2.429 128 Y HA 0.450 5.002 4.550 0.002 0.000 0.342 128 Y C 0.490 176.389 175.900 -0.003 0.000 1.004 128 Y CA -0.547 57.552 58.100 -0.002 0.000 1.075 128 Y CB 2.151 40.609 38.460 -0.002 0.000 1.214 128 Y HN 0.247 nan 8.280 nan 0.000 0.455 129 T N 3.732 118.363 114.554 0.128 0.000 2.909 129 T HA 0.548 4.900 4.350 0.002 0.000 0.299 129 T C -1.902 172.835 174.700 0.063 0.000 1.073 129 T CA -0.649 61.492 62.100 0.069 0.000 0.999 129 T CB 1.809 70.694 68.868 0.028 0.000 1.098 129 T HN 0.389 nan 8.240 nan 0.000 0.477 130 L N 2.229 123.468 121.223 0.026 0.000 2.406 130 L HA 0.704 5.045 4.340 0.002 0.000 0.272 130 L C -0.862 175.999 176.870 -0.016 0.000 0.980 130 L CA -0.024 54.816 54.840 -0.000 0.000 0.831 130 L CB 1.858 43.898 42.059 -0.032 0.000 1.253 130 L HN 0.680 nan 8.230 nan 0.000 0.406 131 T N 6.424 120.974 114.554 -0.006 0.000 2.779 131 T HA 0.668 5.019 4.350 0.002 0.000 0.280 131 T C -0.460 174.234 174.700 -0.011 0.000 0.987 131 T CA -0.235 61.864 62.100 -0.002 0.000 0.966 131 T CB 0.846 69.725 68.868 0.018 0.000 0.933 131 T HN 0.467 nan 8.240 nan 0.000 0.442 132 L N 3.006 124.216 121.223 -0.020 0.000 2.356 132 L HA 0.544 4.885 4.340 0.002 0.000 0.277 132 L C 0.104 176.989 176.870 0.026 0.000 0.996 132 L CA -0.778 54.045 54.840 -0.029 0.000 0.822 132 L CB 2.062 44.077 42.059 -0.073 0.000 1.256 132 L HN 0.564 nan 8.230 nan 0.000 0.413 133 T N 1.293 115.876 114.554 0.048 0.000 2.824 133 T HA 0.500 4.851 4.350 0.002 0.000 0.280 133 T C 0.347 175.194 174.700 0.246 0.000 0.995 133 T CA -0.536 61.645 62.100 0.135 0.000 1.009 133 T CB 1.774 70.740 68.868 0.162 0.000 0.955 133 T HN 0.695 nan 8.240 nan 0.000 0.452 134 G N 0.602 109.560 108.800 0.263 0.000 2.476 134 G HA2 0.630 4.591 3.960 0.002 0.000 0.269 134 G HA3 0.630 4.591 3.960 0.002 0.000 0.269 134 G C 0.123 175.250 174.900 0.378 0.000 1.195 134 G CA -0.014 45.282 45.100 0.326 0.000 0.843 134 G HN 1.022 nan 8.290 nan 0.000 0.545 135 G N -0.381 108.644 108.800 0.375 0.000 2.364 135 G HA2 0.592 4.553 3.960 0.002 0.000 0.286 135 G HA3 0.592 4.553 3.960 0.002 0.000 0.286 135 G C -1.589 173.390 174.900 0.133 0.000 1.241 135 G CA -0.231 44.863 45.100 -0.011 0.000 0.887 135 G HN 1.329 nan 8.290 nan 0.000 0.484 136 Y N -2.553 117.641 120.300 -0.177 0.000 2.553 136 Y HA 0.811 5.363 4.550 0.003 0.000 0.347 136 Y C -1.158 174.772 175.900 0.049 0.000 1.019 136 Y CA -2.048 56.060 58.100 0.014 0.000 1.032 136 Y CB 1.783 40.231 38.460 -0.019 0.000 1.284 136 Y HN 0.760 nan 8.280 nan 0.000 0.466 137 W N 2.316 123.695 121.300 0.132 0.000 2.689 137 W HA 0.840 5.501 4.660 0.001 0.000 0.340 137 W C -1.195 175.263 176.519 -0.102 0.000 1.060 137 W CA -0.702 56.623 57.345 -0.034 0.000 1.218 137 W CB 2.019 31.348 29.460 -0.219 0.000 1.410 137 W HN 0.965 nan 8.180 nan 0.000 0.528 138 A N 0.000 122.261 122.820 -0.932 0.000 2.254 138 A HA 0.000 4.321 4.320 0.002 0.000 0.244 138 A CA 0.000 51.545 52.037 -0.819 0.000 0.836 138 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486