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_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 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.742 174.900 -0.263 0.000 0.946 0 G CA 0.000 44.940 45.100 -0.267 0.000 0.502 1 S N -0.803 114.578 115.700 -0.532 0.000 2.501 1 S HA 0.742 5.213 4.470 0.003 0.000 0.301 1 S C -1.088 173.348 174.600 -0.274 0.000 1.096 1 S CA -0.616 57.421 58.200 -0.272 0.000 1.063 1 S CB 2.055 65.126 63.200 -0.215 0.000 1.042 1 S HN 1.008 nan 8.310 nan 0.000 0.494 2 F N 1.585 121.439 119.950 -0.159 0.000 2.443 2 F HA 0.607 5.134 4.527 0.001 0.000 0.335 2 F C -0.470 175.224 175.800 -0.176 0.000 1.104 2 F CA -0.218 57.732 58.000 -0.084 0.000 1.013 2 F CB 1.566 40.615 39.000 0.082 0.000 1.136 2 F HN 0.539 nan 8.300 nan 0.000 0.470 3 T N 7.094 120.920 114.554 -1.214 0.000 2.791 3 T HA 0.336 4.688 4.350 0.003 0.000 0.288 3 T C -2.738 171.104 174.700 -1.430 0.000 0.999 3 T CA -1.402 60.005 62.100 -1.154 0.000 0.952 3 T CB 1.319 69.456 68.868 -1.219 0.000 0.938 3 T HN 0.305 nan 8.240 nan 0.000 0.444 4 P HA 0.276 nan 4.420 nan 0.000 0.271 4 P C -0.431 176.690 177.300 -0.299 0.000 1.233 4 P CA -0.016 62.822 63.100 -0.435 0.000 0.764 4 P CB 0.510 32.154 31.700 -0.094 0.000 0.825 5 S N 2.682 118.272 115.700 -0.183 0.000 2.777 5 S HA 0.596 5.067 4.470 0.003 0.000 0.140 5 S C -0.476 174.162 174.600 0.063 0.000 1.233 5 S CA 0.049 58.224 58.200 -0.041 0.000 1.157 5 S CB -0.673 62.527 63.200 0.000 0.000 1.600 5 S HN 0.668 nan 8.310 nan 0.000 0.432 6 G N 1.366 110.211 108.800 0.075 0.000 2.327 6 G HA2 0.406 4.367 3.960 0.003 0.000 0.291 6 G HA3 0.406 4.367 3.960 0.003 0.000 0.291 6 G C -0.499 174.458 174.900 0.095 0.000 1.290 6 G CA 0.111 45.273 45.100 0.102 0.000 0.857 6 G HN 0.866 nan 8.290 nan 0.000 0.520 7 T N -2.072 112.537 114.554 0.092 0.000 2.824 7 T HA 0.690 5.041 4.350 0.003 0.000 0.277 7 T C 0.102 174.853 174.700 0.084 0.000 0.975 7 T CA -0.056 62.089 62.100 0.076 0.000 0.966 7 T CB 1.623 70.526 68.868 0.059 0.000 1.054 7 T HN 0.637 nan 8.240 nan 0.000 0.533 8 T N 0.763 115.356 114.554 0.066 0.000 2.824 8 T HA 0.646 4.998 4.350 0.003 0.000 0.280 8 T C 0.264 174.988 174.700 0.041 0.000 0.995 8 T CA -0.615 61.521 62.100 0.060 0.000 1.009 8 T CB 1.143 70.043 68.868 0.055 0.000 0.955 8 T HN 0.976 nan 8.240 nan 0.000 0.452 9 G N 1.665 110.484 108.800 0.032 0.000 2.416 9 G HA2 0.568 4.530 3.960 0.003 0.000 0.324 9 G HA3 0.568 4.530 3.960 0.003 0.000 0.324 9 G C -0.635 174.264 174.900 -0.002 0.000 1.194 9 G CA -0.570 44.538 45.100 0.012 0.000 0.922 9 G HN 0.624 nan 8.290 nan 0.000 0.467 10 T N 1.287 115.838 114.554 -0.005 0.000 2.792 10 T HA 0.490 4.842 4.350 0.003 0.000 0.280 10 T C -0.071 174.618 174.700 -0.018 0.000 0.990 10 T CA -0.332 61.763 62.100 -0.008 0.000 0.960 10 T CB 1.559 70.428 68.868 0.002 0.000 0.939 10 T HN 0.348 nan 8.240 nan 0.000 0.439 11 T N 5.028 119.567 114.554 -0.025 0.000 2.753 11 T HA 0.342 4.694 4.350 0.003 0.000 0.297 11 T C 0.018 174.714 174.700 -0.007 0.000 0.981 11 T CA -0.727 61.353 62.100 -0.032 0.000 0.956 11 T CB 0.376 69.207 68.868 -0.062 0.000 0.936 11 T HN 0.363 nan 8.240 nan 0.000 0.463 12 K N 2.817 123.216 120.400 -0.001 0.000 2.164 12 K HA 0.722 5.044 4.320 0.003 0.000 0.258 12 K C -1.069 175.547 176.600 0.027 0.000 0.951 12 K CA -1.015 55.285 56.287 0.020 0.000 0.844 12 K CB 2.160 34.668 32.500 0.014 0.000 1.099 12 K HN 0.311 nan 8.250 nan 0.000 0.435 13 L N 0.775 122.037 121.223 0.065 0.000 2.493 13 L HA 0.320 4.662 4.340 0.003 0.000 0.265 13 L C -1.321 175.626 176.870 0.129 0.000 0.954 13 L CA -0.024 54.857 54.840 0.069 0.000 0.844 13 L CB 2.535 44.619 42.059 0.042 0.000 1.302 13 L HN 0.510 nan 8.230 nan 0.000 0.405 14 T N 4.152 118.761 114.554 0.091 0.000 2.749 14 T HA 0.581 4.933 4.350 0.003 0.000 0.287 14 T C -0.530 174.231 174.700 0.100 0.000 0.970 14 T CA -0.279 61.886 62.100 0.110 0.000 0.980 14 T CB 1.222 70.125 68.868 0.059 0.000 0.924 14 T HN 0.363 nan 8.240 nan 0.000 0.456 15 V N 4.723 124.732 119.914 0.158 0.000 2.439 15 V HA 0.691 4.813 4.120 0.003 0.000 0.282 15 V C 0.750 176.892 176.094 0.080 0.000 1.039 15 V CA -0.460 61.892 62.300 0.087 0.000 0.913 15 V CB 1.510 33.359 31.823 0.044 0.000 0.983 15 V HN 1.115 nan 8.190 nan 0.000 0.460 16 T N 1.554 116.133 114.554 0.042 0.000 2.716 16 T HA 0.605 4.957 4.350 0.003 0.000 0.286 16 T C -0.314 174.398 174.700 0.021 0.000 1.052 16 T CA -0.877 61.243 62.100 0.034 0.000 1.024 16 T CB 2.081 70.964 68.868 0.025 0.000 1.349 16 T HN 0.525 nan 8.240 nan 0.000 0.525 17 E N 0.240 120.451 120.200 0.018 0.000 3.466 17 E HA 0.332 4.683 4.350 0.003 0.000 0.265 17 E C 1.115 177.720 176.600 0.008 0.000 1.291 17 E CA -0.970 55.438 56.400 0.012 0.000 1.226 17 E CB 0.639 30.346 29.700 0.011 0.000 1.404 17 E HN 0.526 nan 8.360 nan 0.000 0.697 18 K N 0.151 120.554 120.400 0.006 0.000 2.057 18 K HA -0.051 4.271 4.320 0.003 0.000 0.206 18 K C 1.079 177.682 176.600 0.005 0.000 1.050 18 K CA 0.512 56.802 56.287 0.005 0.000 0.935 18 K CB -0.233 32.269 32.500 0.003 0.000 0.715 18 K HN 0.351 nan 8.250 nan 0.000 0.439 19 C N 3.291 122.594 119.300 0.005 0.000 2.492 19 C HA 0.139 4.601 4.460 0.003 0.000 0.362 19 C C 0.048 175.042 174.990 0.007 0.000 1.207 19 C CA -0.414 58.607 59.018 0.005 0.000 1.626 19 C CB -1.282 26.461 27.740 0.005 0.000 2.239 19 C HN 0.291 nan 8.230 nan 0.000 0.547 20 Q N 4.260 124.064 119.800 0.006 0.000 2.325 20 Q HA 0.537 4.879 4.340 0.003 0.000 0.262 20 Q C -1.119 174.885 176.000 0.006 0.000 0.968 20 Q CA -0.359 55.449 55.803 0.008 0.000 0.877 20 Q CB 1.432 30.174 28.738 0.007 0.000 1.253 20 Q HN 0.703 nan 8.270 nan 0.000 0.448 21 V N 5.559 125.477 119.914 0.007 0.000 2.275 21 V HA 0.359 4.481 4.120 0.003 0.000 0.272 21 V C -0.305 175.793 176.094 0.006 0.000 1.028 21 V CA -0.597 61.707 62.300 0.006 0.000 0.810 21 V CB 0.947 32.773 31.823 0.005 0.000 1.043 21 V HN 0.700 nan 8.190 nan 0.000 0.453 22 R N 3.263 123.766 120.500 0.005 0.000 2.248 22 R HA 0.518 4.860 4.340 0.003 0.000 0.328 22 R C -0.742 175.560 176.300 0.003 0.000 1.067 22 R CA -0.271 55.832 56.100 0.005 0.000 0.924 22 R CB 1.213 31.515 30.300 0.004 0.000 1.013 22 R HN 0.509 nan 8.270 nan 0.000 0.454 23 V N 3.159 123.075 119.914 0.003 0.000 2.435 23 V HA 0.628 4.750 4.120 0.003 0.000 0.290 23 V C 0.983 177.078 176.094 0.002 0.000 1.030 23 V CA -0.093 62.208 62.300 0.002 0.000 0.881 23 V CB 1.097 32.921 31.823 0.002 0.000 0.983 23 V HN 1.075 nan 8.190 nan 0.000 0.445 24 G N 4.518 113.319 108.800 0.001 0.000 2.593 24 G HA2 -0.169 3.792 3.960 0.003 0.000 0.237 24 G HA3 -0.169 3.792 3.960 0.003 0.000 0.237 24 G C -0.537 174.364 174.900 0.001 0.000 1.312 24 G CA -0.208 44.893 45.100 0.001 0.000 0.896 24 G HN 0.697 nan 8.290 nan 0.000 0.574 25 D N 0.095 120.495 120.400 0.000 0.000 2.400 25 D HA 0.360 5.002 4.640 0.003 0.000 0.238 25 D C 1.005 177.305 176.300 0.000 0.000 1.157 25 D CA -0.032 53.968 54.000 -0.000 0.000 0.889 25 D CB 0.992 41.791 40.800 -0.000 0.000 1.199 25 D HN 0.740 nan 8.370 nan 0.000 0.436 26 L N 1.747 122.970 121.223 -0.000 0.000 2.490 26 L HA 0.192 4.534 4.340 0.003 0.000 0.274 26 L C 0.286 177.156 176.870 -0.001 0.000 1.201 26 L CA 0.743 55.583 54.840 -0.001 0.000 0.869 26 L CB 0.222 42.281 42.059 -0.002 0.000 1.123 26 L HN 0.554 nan 8.230 nan 0.000 0.484 27 T N 1.220 115.774 114.554 0.000 0.000 2.843 27 T HA 0.505 4.856 4.350 0.003 0.000 0.302 27 T C -0.553 174.148 174.700 0.001 0.000 1.232 27 T CA -0.878 61.223 62.100 0.001 0.000 1.009 27 T CB 0.897 69.767 68.868 0.004 0.000 1.254 27 T HN 0.383 nan 8.240 nan 0.000 0.504 28 V N 1.590 121.504 119.914 -0.000 0.000 2.425 28 V HA 0.542 4.663 4.120 0.003 0.000 0.276 28 V C 0.680 176.779 176.094 0.007 0.000 1.017 28 V CA 0.174 62.473 62.300 -0.002 0.000 1.062 28 V CB -0.755 31.062 31.823 -0.010 0.000 0.997 28 V HN 1.228 nan 8.190 nan 0.000 0.476 29 A N 6.249 129.073 122.820 0.006 0.000 2.449 29 A HA 0.918 5.240 4.320 0.003 0.000 0.302 29 A C -0.509 177.078 177.584 0.005 0.000 1.048 29 A CA -0.896 51.148 52.037 0.012 0.000 0.708 29 A CB 1.794 20.802 19.000 0.014 0.000 1.274 29 A HN 0.739 nan 8.150 nan 0.000 0.410 30 K N 0.314 120.718 120.400 0.006 0.000 2.536 30 K HA 0.616 4.938 4.320 0.003 0.000 0.269 30 K C -0.750 175.850 176.600 -0.001 0.000 0.965 30 K CA -0.685 55.601 56.287 -0.002 0.000 0.860 30 K CB 2.244 34.736 32.500 -0.014 0.000 1.423 30 K HN 0.840 nan 8.250 nan 0.000 0.438 31 T N -1.575 112.978 114.554 -0.003 0.000 2.909 31 T HA 0.210 4.562 4.350 0.003 0.000 0.286 31 T C 1.125 175.819 174.700 -0.011 0.000 1.002 31 T CA -0.764 61.336 62.100 -0.002 0.000 1.074 31 T CB 1.000 69.868 68.868 0.000 0.000 0.984 31 T HN 0.656 nan 8.240 nan 0.000 0.495 32 R N 1.871 122.365 120.500 -0.011 0.000 2.117 32 R HA -0.075 4.267 4.340 0.003 0.000 0.243 32 R C 2.459 178.749 176.300 -0.017 0.000 1.143 32 R CA 1.489 57.577 56.100 -0.021 0.000 0.968 32 R CB -1.365 28.927 30.300 -0.013 0.000 0.863 32 R HN 0.785 nan 8.270 nan 0.000 0.444 33 G N 1.227 110.022 108.800 -0.009 0.000 2.479 33 G HA2 -0.254 3.708 3.960 0.003 0.000 0.220 33 G HA3 -0.254 3.708 3.960 0.003 0.000 0.220 33 G C 1.266 176.162 174.900 -0.007 0.000 1.115 33 G CA 0.282 45.379 45.100 -0.006 0.000 0.757 33 G HN 0.409 nan 8.290 nan 0.000 0.560 34 Q N -0.566 119.229 119.800 -0.009 0.000 2.424 34 Q HA 0.242 4.584 4.340 0.003 0.000 0.204 34 Q C 1.043 177.037 176.000 -0.010 0.000 0.933 34 Q CA -0.141 55.657 55.803 -0.007 0.000 0.929 34 Q CB 0.111 28.845 28.738 -0.008 0.000 1.037 34 Q HN 0.399 nan 8.270 nan 0.000 0.511 35 L N 2.880 124.092 121.223 -0.019 0.000 2.650 35 L HA 0.077 4.419 4.340 0.003 0.000 0.239 35 L C 0.470 177.336 176.870 -0.007 0.000 1.412 35 L CA -0.247 54.580 54.840 -0.023 0.000 1.219 35 L CB -1.258 40.773 42.059 -0.048 0.000 1.534 35 L HN 0.133 nan 8.230 nan 0.000 0.430 36 T N -4.223 110.333 114.554 0.002 0.000 2.899 36 T HA 0.163 4.515 4.350 0.003 0.000 0.284 36 T C 0.010 174.720 174.700 0.016 0.000 1.004 36 T CA -0.937 61.167 62.100 0.007 0.000 1.043 36 T CB 1.784 70.655 68.868 0.005 0.000 1.013 36 T HN 0.156 nan 8.240 nan 0.000 0.518 37 D N 0.760 121.168 120.400 0.012 0.000 2.487 37 D HA 0.322 4.964 4.640 0.003 0.000 0.243 37 D C 1.223 177.533 176.300 0.016 0.000 1.154 37 D CA 1.387 55.396 54.000 0.015 0.000 0.876 37 D CB -0.165 40.636 40.800 0.002 0.000 1.161 37 D HN 1.102 nan 8.370 nan 0.000 0.478 38 A N 2.322 125.161 122.820 0.032 0.000 3.383 38 A HA -0.150 4.172 4.320 0.003 0.000 0.264 38 A C 0.950 178.601 177.584 0.113 0.000 1.154 38 A CA 0.896 52.948 52.037 0.026 0.000 1.179 38 A CB -2.317 16.652 19.000 -0.052 0.000 1.133 38 A HN 1.294 nan 8.150 nan 0.000 0.933 39 A N 0.807 123.687 122.820 0.099 0.000 2.524 39 A HA 0.507 4.829 4.320 0.003 0.000 0.250 39 A C -1.412 176.260 177.584 0.147 0.000 1.078 39 A CA -0.086 52.010 52.037 0.098 0.000 0.761 39 A CB -0.226 18.801 19.000 0.044 0.000 1.012 39 A HN 0.528 nan 8.150 nan 0.000 0.500 40 P HA 0.201 nan 4.420 nan 0.000 0.276 40 P C 0.304 177.556 177.300 -0.080 0.000 1.230 40 P CA 0.053 63.162 63.100 0.016 0.000 0.776 40 P CB 0.922 32.643 31.700 0.035 0.000 0.888 41 I N 0.954 121.415 120.570 -0.181 0.000 3.039 41 I HA 0.296 4.467 4.170 0.003 0.000 0.270 41 I C 1.178 177.212 176.117 -0.138 0.000 1.150 41 I CA 0.668 61.889 61.300 -0.130 0.000 1.448 41 I CB 0.209 38.137 38.000 -0.120 0.000 1.197 41 I HN 0.521 nan 8.210 nan 0.000 0.450 42 G N 1.221 109.897 108.800 -0.207 0.000 2.361 42 G HA2 0.306 4.268 3.960 0.003 0.000 0.299 42 G HA3 0.306 4.268 3.960 0.003 0.000 0.299 42 G C -3.239 171.537 174.900 -0.207 0.000 1.544 42 G CA -0.586 44.415 45.100 -0.165 0.000 0.860 42 G HN -0.269 nan 8.290 nan 0.000 0.610 43 P HA 0.655 nan 4.420 nan 0.000 0.285 43 P C -0.862 176.376 177.300 -0.103 0.000 1.269 43 P CA -0.732 62.287 63.100 -0.134 0.000 0.844 43 P CB 2.386 34.033 31.700 -0.088 0.000 1.094 44 V N 1.456 121.315 119.914 -0.092 0.000 2.419 44 V HA 0.219 4.341 4.120 0.003 0.000 0.287 44 V C 0.606 176.686 176.094 -0.022 0.000 1.017 44 V CA -0.543 61.719 62.300 -0.062 0.000 0.844 44 V CB 1.179 32.951 31.823 -0.084 0.000 1.011 44 V HN 0.731 nan 8.190 nan 0.000 0.429 45 T N 2.518 117.062 114.554 -0.017 0.000 2.919 45 T HA 0.579 4.931 4.350 0.003 0.000 0.302 45 T C -0.365 174.349 174.700 0.022 0.000 1.031 45 T CA -0.371 61.721 62.100 -0.015 0.000 1.127 45 T CB 1.360 70.211 68.868 -0.028 0.000 0.952 45 T HN 0.332 nan 8.240 nan 0.000 0.540 46 V N 3.876 123.800 119.914 0.016 0.000 2.577 46 V HA 0.457 4.579 4.120 0.003 0.000 0.303 46 V C -0.799 175.296 176.094 0.002 0.000 1.042 46 V CA -0.812 61.549 62.300 0.101 0.000 0.872 46 V CB 1.857 33.891 31.823 0.351 0.000 0.998 46 V HN 0.901 nan 8.190 nan 0.000 0.423 47 Q N 3.233 123.065 119.800 0.053 0.000 2.337 47 Q HA 0.668 5.009 4.340 0.003 0.000 0.260 47 Q C -0.437 175.614 176.000 0.084 0.000 0.982 47 Q CA -0.174 55.640 55.803 0.018 0.000 0.734 47 Q CB 2.448 31.182 28.738 -0.007 0.000 1.272 47 Q HN 0.904 nan 8.270 nan 0.000 0.461 48 A N 2.977 125.866 122.820 0.115 0.000 2.295 48 A HA 0.878 5.200 4.320 0.003 0.000 0.318 48 A C -0.769 176.869 177.584 0.089 0.000 1.134 48 A CA -0.345 51.777 52.037 0.142 0.000 0.827 48 A CB 0.716 19.846 19.000 0.216 0.000 1.136 48 A HN 0.559 nan 8.150 nan 0.000 0.493 49 L N 0.377 121.647 121.223 0.080 0.000 2.455 49 L HA 0.650 4.992 4.340 0.003 0.000 0.264 49 L C 0.849 177.744 176.870 0.041 0.000 0.968 49 L CA 0.519 55.390 54.840 0.050 0.000 0.827 49 L CB 2.048 44.130 42.059 0.039 0.000 1.317 49 L HN 1.393 nan 8.230 nan 0.000 0.407 50 G N 1.190 110.004 108.800 0.023 0.000 2.221 50 G HA2 -0.251 3.711 3.960 0.003 0.000 0.265 50 G HA3 -0.251 3.711 3.960 0.003 0.000 0.265 50 G C 0.273 175.162 174.900 -0.018 0.000 1.041 50 G CA 0.313 45.414 45.100 0.002 0.000 0.807 50 G HN 0.679 nan 8.290 nan 0.000 0.502 51 C N 1.252 120.552 119.300 -0.000 0.000 2.638 51 C HA 0.273 4.734 4.460 0.003 0.000 0.282 51 C C 1.929 176.907 174.990 -0.020 0.000 1.473 51 C CA -0.300 58.704 59.018 -0.023 0.000 1.781 51 C CB -0.740 27.023 27.740 0.038 0.000 2.780 51 C HN 0.719 nan 8.230 nan 0.000 0.531 52 D N 1.603 121.990 120.400 -0.022 0.000 2.218 52 D HA -0.120 4.522 4.640 0.003 0.000 0.204 52 D C 1.375 177.655 176.300 -0.033 0.000 0.976 52 D CA 1.372 55.363 54.000 -0.015 0.000 0.853 52 D CB 0.195 40.987 40.800 -0.013 0.000 0.939 52 D HN 0.529 nan 8.370 nan 0.000 0.481 53 A N 0.137 122.918 122.820 -0.065 0.000 2.594 53 A HA 0.278 4.599 4.320 0.003 0.000 0.287 53 A C 0.449 177.965 177.584 -0.113 0.000 1.227 53 A CA -0.591 51.399 52.037 -0.078 0.000 0.952 53 A CB 0.361 19.312 19.000 -0.081 0.000 1.161 53 A HN -0.023 nan 8.150 nan 0.000 0.524 54 R N -0.435 119.998 120.500 -0.113 0.000 2.836 54 R HA 0.455 4.797 4.340 0.003 0.000 0.269 54 R C -1.158 175.126 176.300 -0.027 0.000 1.010 54 R CA -0.675 55.346 56.100 -0.133 0.000 0.930 54 R CB 1.160 31.259 30.300 -0.334 0.000 1.218 54 R HN 0.342 nan 8.270 nan 0.000 0.473 55 Q N 1.202 121.029 119.800 0.045 0.000 2.390 55 Q HA 0.259 4.601 4.340 0.003 0.000 0.249 55 Q C -0.265 175.820 176.000 0.141 0.000 0.996 55 Q CA -0.512 55.331 55.803 0.066 0.000 0.899 55 Q CB 1.868 30.683 28.738 0.130 0.000 1.216 55 Q HN 0.248 nan 8.270 nan 0.000 0.465 56 V N 2.187 122.140 119.914 0.066 0.000 2.814 56 V HA 0.207 4.329 4.120 0.003 0.000 0.307 56 V C 0.223 176.439 176.094 0.202 0.000 1.089 56 V CA 0.600 63.005 62.300 0.175 0.000 1.212 56 V CB 0.618 32.572 31.823 0.217 0.000 0.912 56 V HN 0.862 nan 8.190 nan 0.000 0.497 57 A N 6.003 129.074 122.820 0.418 0.000 2.594 57 A HA 0.831 5.152 4.320 0.003 0.000 0.295 57 A C -1.649 176.261 177.584 0.544 0.000 1.071 57 A CA -0.604 51.750 52.037 0.529 0.000 0.685 57 A CB 1.618 21.020 19.000 0.670 0.000 1.285 57 A HN 0.550 nan 8.150 nan 0.000 0.405 58 L N 1.330 122.785 121.223 0.387 0.000 2.381 58 L HA 0.579 4.921 4.340 0.003 0.000 0.274 58 L C -0.154 176.642 176.870 -0.124 0.000 0.988 58 L CA -0.317 54.630 54.840 0.178 0.000 0.824 58 L CB 1.576 43.731 42.059 0.161 0.000 1.263 58 L HN 0.936 nan 8.230 nan 0.000 0.410 59 K N 2.089 122.266 120.400 -0.372 0.000 2.244 59 K HA 0.782 5.104 4.320 0.003 0.000 0.260 59 K C -0.494 175.990 176.600 -0.192 0.000 0.951 59 K CA -0.414 55.559 56.287 -0.524 0.000 0.826 59 K CB 2.036 33.857 32.500 -1.131 0.000 1.108 59 K HN 0.735 nan 8.250 nan 0.000 0.433 60 A N 3.502 126.268 122.820 -0.090 0.000 2.302 60 A HA 0.253 4.574 4.320 0.003 0.000 0.285 60 A C -0.692 177.006 177.584 0.190 0.000 1.105 60 A CA -0.552 51.525 52.037 0.067 0.000 0.816 60 A CB 0.408 19.545 19.000 0.229 0.000 1.067 60 A HN 0.857 nan 8.150 nan 0.000 0.489 61 D N 0.758 121.251 120.400 0.154 0.000 2.423 61 D HA 0.192 4.834 4.640 0.003 0.000 0.238 61 D C 1.436 177.859 176.300 0.203 0.000 1.142 61 D CA 0.819 54.910 54.000 0.152 0.000 0.884 61 D CB 0.709 41.556 40.800 0.078 0.000 1.199 61 D HN 0.536 nan 8.370 nan 0.000 0.438 62 T N 0.700 115.335 114.554 0.136 0.000 2.721 62 T HA -0.188 4.164 4.350 0.003 0.000 0.268 62 T C 0.841 175.378 174.700 -0.272 0.000 1.038 62 T CA 1.178 63.219 62.100 -0.098 0.000 1.145 62 T CB -0.072 68.765 68.868 -0.051 0.000 0.858 62 T HN 0.420 nan 8.240 nan 0.000 0.459 63 D N 0.862 121.210 120.400 -0.087 0.000 2.349 63 D HA 0.047 4.688 4.640 0.003 0.000 0.224 63 D C 1.215 177.507 176.300 -0.013 0.000 1.029 63 D CA 0.288 54.271 54.000 -0.028 0.000 0.879 63 D CB -0.066 40.749 40.800 0.026 0.000 0.906 63 D HN 0.346 nan 8.370 nan 0.000 0.528 64 N N 0.033 118.634 118.700 -0.165 0.000 2.184 64 N HA 0.081 4.823 4.740 0.003 0.000 0.206 64 N C -0.166 174.845 175.510 -0.832 0.000 1.151 64 N CA -0.062 52.749 53.050 -0.399 0.000 0.878 64 N CB 1.021 39.463 38.487 -0.075 0.000 1.014 64 N HN 0.195 nan 8.380 nan 0.000 0.512 65 F N -0.648 118.864 119.950 -0.731 0.000 2.662 65 F HA 0.750 5.277 4.527 0.000 0.000 0.312 65 F C -0.802 174.894 175.800 -0.172 0.000 1.113 65 F CA -0.895 56.726 58.000 -0.632 0.000 0.951 65 F CB 1.783 40.529 39.000 -0.424 0.000 1.344 65 F HN -0.267 nan 8.300 nan 0.000 0.462 66 E N 0.576 120.871 120.200 0.158 0.000 2.405 66 E HA 0.114 4.466 4.350 0.003 0.000 0.283 66 E C -0.528 176.202 176.600 0.216 0.000 1.140 66 E CA -0.508 55.999 56.400 0.179 0.000 0.904 66 E CB 1.838 31.709 29.700 0.284 0.000 1.209 66 E HN 0.867 nan 8.360 nan 0.000 0.428 67 Q N 0.553 120.442 119.800 0.149 0.000 2.096 67 Q HA -0.148 4.194 4.340 0.003 0.000 0.208 67 Q C 1.280 177.316 176.000 0.061 0.000 0.993 67 Q CA 2.108 57.983 55.803 0.121 0.000 0.862 67 Q CB -0.024 28.769 28.738 0.091 0.000 0.915 67 Q HN 0.545 nan 8.270 nan 0.000 0.416 68 G N -0.802 107.998 108.800 -0.001 0.000 3.342 68 G HA2 0.147 4.108 3.960 0.003 0.000 0.252 68 G HA3 0.147 4.108 3.960 0.003 0.000 0.252 68 G C -0.434 174.360 174.900 -0.177 0.000 1.011 68 G CA -0.441 44.599 45.100 -0.100 0.000 0.869 68 G HN 0.005 nan 8.290 nan 0.000 0.514 69 K N 0.565 120.932 120.400 -0.054 0.000 2.172 69 K HA 0.608 4.930 4.320 0.003 0.000 0.276 69 K C -1.121 175.461 176.600 -0.031 0.000 1.013 69 K CA -0.420 55.910 56.287 0.072 0.000 0.913 69 K CB 1.641 34.329 32.500 0.314 0.000 1.055 69 K HN 0.071 nan 8.250 nan 0.000 0.461 70 F N 2.597 122.645 119.950 0.163 0.000 2.483 70 F HA 0.624 5.153 4.527 0.003 0.000 0.329 70 F C -0.254 175.579 175.800 0.055 0.000 1.064 70 F CA -0.541 57.423 58.000 -0.059 0.000 0.986 70 F CB 1.083 40.022 39.000 -0.100 0.000 1.218 70 F HN 0.477 nan 8.300 nan 0.000 0.484 71 F N -0.112 119.971 119.950 0.221 0.000 2.725 71 F HA 0.550 5.078 4.527 0.001 0.000 0.311 71 F C -2.185 173.621 175.800 0.010 0.000 1.121 71 F CA -1.575 56.430 58.000 0.009 0.000 0.978 71 F CB -0.015 38.798 39.000 -0.311 0.000 1.274 71 F HN 0.165 nan 8.300 nan 0.000 0.440 72 L N 2.772 124.149 121.223 0.256 0.000 2.436 72 L HA 0.592 4.934 4.340 0.003 0.000 0.265 72 L C -0.377 176.719 176.870 0.377 0.000 1.168 72 L CA -0.169 54.813 54.840 0.237 0.000 0.815 72 L CB 1.023 43.190 42.059 0.179 0.000 1.109 72 L HN 0.702 nan 8.230 nan 0.000 0.462 73 I N 0.675 121.425 120.570 0.300 0.000 2.498 73 I HA 0.384 4.556 4.170 0.003 0.000 0.290 73 I C -0.010 176.093 176.117 -0.023 0.000 1.032 73 I CA -0.126 61.300 61.300 0.210 0.000 1.073 73 I CB 1.846 39.958 38.000 0.187 0.000 1.251 73 I HN 0.710 nan 8.210 nan 0.000 0.426 74 S N 3.909 119.438 115.700 -0.285 0.000 2.580 74 S HA 0.090 4.561 4.470 0.003 0.000 0.266 74 S C 0.688 175.119 174.600 -0.281 0.000 1.354 74 S CA -0.320 57.500 58.200 -0.633 0.000 1.008 74 S CB 0.490 63.299 63.200 -0.653 0.000 0.898 74 S HN 0.640 nan 8.310 nan 0.000 0.555 75 D N 1.251 121.497 120.400 -0.256 0.000 2.221 75 D HA -0.156 4.486 4.640 0.003 0.000 0.204 75 D C 1.646 177.885 176.300 -0.101 0.000 0.982 75 D CA 1.740 55.658 54.000 -0.136 0.000 0.857 75 D CB -0.585 40.147 40.800 -0.113 0.000 0.934 75 D HN 0.910 nan 8.370 nan 0.000 0.475 76 N N -0.360 118.270 118.700 -0.116 0.000 2.398 76 N HA -0.079 4.663 4.740 0.003 0.000 0.188 76 N C 0.467 175.940 175.510 -0.063 0.000 1.122 76 N CA 0.121 53.124 53.050 -0.078 0.000 0.866 76 N CB -0.045 38.398 38.487 -0.073 0.000 0.970 76 N HN 0.023 nan 8.380 nan 0.000 0.462 77 N N 0.022 118.682 118.700 -0.067 0.000 2.828 77 N HA -0.250 4.492 4.740 0.003 0.000 0.248 77 N C 0.736 176.222 175.510 -0.040 0.000 1.044 77 N CA 0.450 53.478 53.050 -0.036 0.000 0.851 77 N CB -0.545 37.929 38.487 -0.021 0.000 1.136 77 N HN 0.550 nan 8.380 nan 0.000 0.572 78 R N 0.229 120.694 120.500 -0.058 0.000 2.103 78 R HA 0.090 4.432 4.340 0.003 0.000 0.212 78 R C -0.484 175.782 176.300 -0.056 0.000 1.107 78 R CA 0.583 56.651 56.100 -0.053 0.000 1.025 78 R CB 0.255 30.528 30.300 -0.045 0.000 0.929 78 R HN 0.169 nan 8.270 nan 0.000 0.456 79 D N 1.728 122.106 120.400 -0.038 0.000 2.210 79 D HA 0.167 4.809 4.640 0.003 0.000 0.249 79 D C -0.741 175.607 176.300 0.080 0.000 1.078 79 D CA 0.065 54.089 54.000 0.039 0.000 0.875 79 D CB 1.855 42.749 40.800 0.158 0.000 1.175 79 D HN 0.064 nan 8.370 nan 0.000 0.440 80 K N 0.949 121.297 120.400 -0.086 0.000 2.203 80 K HA 0.519 4.841 4.320 0.003 0.000 0.251 80 K C -0.763 175.684 176.600 -0.255 0.000 0.944 80 K CA -1.016 55.083 56.287 -0.313 0.000 0.829 80 K CB 2.024 33.917 32.500 -1.012 0.000 1.125 80 K HN 0.116 nan 8.250 nan 0.000 0.430 81 L N 3.458 124.561 121.223 -0.200 0.000 2.417 81 L HA 0.317 4.658 4.340 0.003 0.000 0.259 81 L C -1.531 175.312 176.870 -0.045 0.000 1.023 81 L CA -0.441 54.294 54.840 -0.175 0.000 0.901 81 L CB 0.102 41.989 42.059 -0.287 0.000 1.227 81 L HN 0.467 nan 8.230 nan 0.000 0.454 82 Y N 3.689 124.046 120.300 0.096 0.000 2.717 82 Y HA 0.369 4.923 4.550 0.006 0.000 0.330 82 Y C 0.862 176.834 175.900 0.120 0.000 1.217 82 Y CA 0.665 58.868 58.100 0.170 0.000 1.506 82 Y CB 0.500 39.028 38.460 0.113 0.000 1.268 82 Y HN 0.490 nan 8.280 nan 0.000 0.561 83 V N 0.450 120.534 119.914 0.284 0.000 3.160 83 V HA 0.629 4.751 4.120 0.003 0.000 0.310 83 V C -0.976 175.213 176.094 0.157 0.000 1.181 83 V CA -1.208 61.191 62.300 0.165 0.000 1.047 83 V CB 2.512 34.377 31.823 0.070 0.000 1.068 83 V HN 0.679 nan 8.190 nan 0.000 0.441 84 N N 1.131 119.896 118.700 0.109 0.000 2.321 84 N HA 0.651 5.393 4.740 0.003 0.000 0.299 84 N C -1.207 174.280 175.510 -0.038 0.000 1.048 84 N CA -0.307 52.784 53.050 0.068 0.000 0.836 84 N CB 2.191 40.729 38.487 0.085 0.000 1.269 84 N HN 0.761 nan 8.380 nan 0.000 0.486 85 I N 1.803 122.212 120.570 -0.269 0.000 2.339 85 I HA 0.396 4.568 4.170 0.003 0.000 0.290 85 I C 0.289 176.095 176.117 -0.519 0.000 0.994 85 I CA -0.478 60.474 61.300 -0.579 0.000 1.191 85 I CB 1.215 38.502 38.000 -1.189 0.000 1.343 85 I HN 0.220 nan 8.210 nan 0.000 0.458 86 R N 8.709 129.067 120.500 -0.235 0.000 2.522 86 R HA 0.442 4.784 4.340 0.003 0.000 0.283 86 R C -2.898 173.371 176.300 -0.053 0.000 1.074 86 R CA -1.441 54.613 56.100 -0.076 0.000 0.925 86 R CB 2.456 32.773 30.300 0.028 0.000 1.205 86 R HN 0.227 nan 8.270 nan 0.000 0.436 87 P HA -0.003 nan 4.420 nan 0.000 0.269 87 P C 0.463 177.816 177.300 0.089 0.000 1.215 87 P CA 0.034 63.101 63.100 -0.054 0.000 0.780 87 P CB 1.051 32.649 31.700 -0.170 0.000 0.898 88 T N -2.374 112.271 114.554 0.151 0.000 3.067 88 T HA -0.045 4.307 4.350 0.003 0.000 0.261 88 T C 0.604 175.388 174.700 0.140 0.000 1.110 88 T CA 0.501 62.682 62.100 0.134 0.000 1.113 88 T CB -0.641 68.294 68.868 0.112 0.000 0.917 88 T HN 0.469 nan 8.240 nan 0.000 0.499 89 D N 1.594 122.118 120.400 0.206 0.000 2.399 89 D HA 0.184 4.826 4.640 0.003 0.000 0.288 89 D C 0.221 176.620 176.300 0.166 0.000 1.197 89 D CA -0.816 53.305 54.000 0.201 0.000 1.081 89 D CB -0.100 40.878 40.800 0.297 0.000 1.139 89 D HN -0.054 nan 8.370 nan 0.000 0.554 90 N N -1.059 117.740 118.700 0.165 0.000 2.538 90 N HA 0.175 4.917 4.740 0.003 0.000 0.291 90 N C -0.874 174.715 175.510 0.132 0.000 1.323 90 N CA -0.221 52.901 53.050 0.121 0.000 0.934 90 N CB 0.233 38.773 38.487 0.088 0.000 1.255 90 N HN 0.424 nan 8.380 nan 0.000 0.509 91 S N -0.769 115.045 115.700 0.189 0.000 2.554 91 S HA 0.727 5.199 4.470 0.003 0.000 0.278 91 S C 0.259 174.971 174.600 0.187 0.000 1.242 91 S CA -0.909 57.389 58.200 0.163 0.000 1.051 91 S CB 2.294 65.613 63.200 0.199 0.000 0.986 91 S HN 0.217 nan 8.310 nan 0.000 0.502 92 A N 2.685 125.509 122.820 0.006 0.000 2.289 92 A HA 0.633 4.955 4.320 0.003 0.000 0.298 92 A C -1.014 176.421 177.584 -0.249 0.000 1.208 92 A CA -0.704 51.309 52.037 -0.039 0.000 0.845 92 A CB -0.168 18.772 19.000 -0.100 0.000 1.125 92 A HN 0.813 nan 8.150 nan 0.000 0.517 93 W N 0.366 121.401 121.300 -0.442 0.000 2.882 93 W HA 0.650 5.312 4.660 0.003 0.000 0.345 93 W C -0.125 175.900 176.519 -0.823 0.000 1.125 93 W CA -0.120 56.743 57.345 -0.804 0.000 1.167 93 W CB 2.068 30.762 29.460 -1.276 0.000 1.431 93 W HN 0.578 nan 8.180 nan 0.000 0.543 94 T N 1.017 114.977 114.554 -0.991 0.000 2.893 94 T HA 0.581 4.933 4.350 0.003 0.000 0.291 94 T C -0.742 173.476 174.700 -0.804 0.000 1.028 94 T CA -0.632 60.923 62.100 -0.909 0.000 0.995 94 T CB 1.628 69.813 68.868 -1.137 0.000 1.051 94 T HN 0.159 nan 8.240 nan 0.000 0.470 95 T N 2.666 117.053 114.554 -0.279 0.000 2.771 95 T HA 0.536 4.887 4.350 0.003 0.000 0.281 95 T C -0.952 173.714 174.700 -0.057 0.000 0.982 95 T CA -0.531 61.574 62.100 0.009 0.000 0.978 95 T CB 0.832 69.828 68.868 0.213 0.000 0.930 95 T HN 0.546 nan 8.240 nan 0.000 0.447 96 D N 3.071 123.474 120.400 0.005 0.000 2.375 96 D HA 0.191 4.833 4.640 0.003 0.000 0.241 96 D C -0.095 176.220 176.300 0.025 0.000 1.361 96 D CA -0.494 53.551 54.000 0.076 0.000 0.995 96 D CB 0.320 41.273 40.800 0.255 0.000 1.312 96 D HN 0.442 nan 8.370 nan 0.000 0.576 97 N N 3.274 121.949 118.700 -0.041 0.000 2.686 97 N HA -0.210 4.532 4.740 0.003 0.000 0.261 97 N C 0.945 176.108 175.510 -0.578 0.000 1.001 97 N CA 2.129 55.124 53.050 -0.093 0.000 0.764 97 N CB -0.969 37.562 38.487 0.073 0.000 0.898 97 N HN 0.897 nan 8.380 nan 0.000 0.544 98 G N -2.052 106.182 108.800 -0.943 0.000 2.179 98 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 98 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 98 G C -0.015 174.615 174.900 -0.449 0.000 0.977 98 G CA 0.291 44.446 45.100 -1.576 0.000 0.641 98 G HN 0.805 nan 8.290 nan 0.000 0.533 99 V N 0.487 120.313 119.914 -0.147 0.000 2.459 99 V HA 0.698 4.819 4.120 0.003 0.000 0.295 99 V C -0.510 175.734 176.094 0.250 0.000 1.029 99 V CA -0.808 61.512 62.300 0.033 0.000 0.874 99 V CB 1.722 33.605 31.823 0.100 0.000 0.985 99 V HN 0.293 nan 8.190 nan 0.000 0.438 100 F N 7.502 127.485 119.950 0.054 0.000 2.359 100 F HA 0.622 5.151 4.527 0.003 0.000 0.369 100 F C -0.367 175.572 175.800 0.231 0.000 1.084 100 F CA -1.171 56.857 58.000 0.046 0.000 1.096 100 F CB 0.515 39.454 39.000 -0.102 0.000 1.335 100 F HN 0.568 nan 8.300 nan 0.000 0.457 101 Y N 2.421 122.570 120.300 -0.252 0.000 2.528 101 Y HA 0.596 5.148 4.550 0.002 0.000 0.335 101 Y C -0.502 174.916 175.900 -0.803 0.000 1.093 101 Y CA -1.573 56.320 58.100 -0.345 0.000 1.134 101 Y CB 0.831 39.072 38.460 -0.365 0.000 1.253 101 Y HN 0.334 nan 8.280 nan 0.000 0.478 102 K N 1.739 121.527 120.400 -1.021 0.000 2.249 102 K HA 0.175 4.497 4.320 0.003 0.000 0.280 102 K C 0.200 176.440 176.600 -0.600 0.000 1.033 102 K CA -0.131 55.252 56.287 -1.506 0.000 0.946 102 K CB 0.504 32.014 32.500 -1.649 0.000 1.005 102 K HN 1.006 nan 8.250 nan 0.000 0.469 103 N N 1.558 119.913 118.700 -0.574 0.000 2.453 103 N HA -0.130 4.612 4.740 0.003 0.000 0.183 103 N C -0.687 174.734 175.510 -0.148 0.000 1.041 103 N CA 0.702 53.600 53.050 -0.253 0.000 0.900 103 N CB 0.128 38.473 38.487 -0.236 0.000 0.961 103 N HN 0.563 nan 8.380 nan 0.000 0.443 104 D N -0.561 119.713 120.400 -0.210 0.000 2.552 104 D HA 0.228 4.870 4.640 0.003 0.000 0.239 104 D C 0.151 176.388 176.300 -0.105 0.000 1.139 104 D CA -0.890 53.040 54.000 -0.115 0.000 0.914 104 D CB 0.946 41.693 40.800 -0.089 0.000 1.461 104 D HN -0.161 nan 8.370 nan 0.000 0.462 105 V N -2.498 117.386 119.914 -0.051 0.000 3.441 105 V HA 0.802 4.924 4.120 0.003 0.000 0.300 105 V C 0.784 176.870 176.094 -0.013 0.000 1.091 105 V CA 0.409 62.689 62.300 -0.033 0.000 1.099 105 V CB -0.041 31.765 31.823 -0.029 0.000 1.138 105 V HN 1.411 nan 8.190 nan 0.000 0.471 106 G N 0.634 109.440 108.800 0.010 0.000 2.465 106 G HA2 0.058 4.020 3.960 0.003 0.000 0.681 106 G HA3 0.058 4.020 3.960 0.003 0.000 0.681 106 G C -0.511 174.449 174.900 0.100 0.000 1.340 106 G CA -0.344 44.786 45.100 0.050 0.000 0.884 106 G HN 1.363 nan 8.290 nan 0.000 0.650 107 S N 0.828 116.589 115.700 0.102 0.000 3.530 107 S HA 0.297 4.769 4.470 0.003 0.000 0.279 107 S C 0.045 174.759 174.600 0.189 0.000 1.280 107 S CA -0.180 58.097 58.200 0.128 0.000 0.946 107 S CB -0.154 63.090 63.200 0.073 0.000 1.501 107 S HN 0.625 nan 8.310 nan 0.000 0.498 108 W N 2.852 124.191 121.300 0.066 0.000 2.190 108 W HA 0.518 5.179 4.660 0.001 0.000 0.330 108 W C 0.396 176.990 176.519 0.126 0.000 1.299 108 W CA -0.045 57.361 57.345 0.102 0.000 1.215 108 W CB 0.537 30.081 29.460 0.140 0.000 1.147 108 W HN 0.476 nan 8.180 nan 0.000 0.563 109 G N 2.702 111.074 108.800 -0.713 0.000 2.643 109 G HA2 0.681 4.643 3.960 0.003 0.000 0.305 109 G HA3 0.681 4.643 3.960 0.003 0.000 0.305 109 G C -0.879 173.172 174.900 -1.415 0.000 1.387 109 G CA -0.099 44.552 45.100 -0.749 0.000 0.982 109 G HN 1.044 nan 8.290 nan 0.000 0.501 110 G N 0.212 108.237 108.800 -1.292 0.000 2.340 110 G HA2 0.463 4.425 3.960 0.003 0.000 0.299 110 G HA3 0.463 4.425 3.960 0.003 0.000 0.299 110 G C -1.681 173.019 174.900 -0.334 0.000 1.291 110 G CA -0.771 43.750 45.100 -0.964 0.000 0.841 110 G HN 0.627 nan 8.290 nan 0.000 0.500 111 I N 1.143 121.702 120.570 -0.019 0.000 2.406 111 I HA 0.422 4.594 4.170 0.003 0.000 0.290 111 I C -0.515 175.677 176.117 0.125 0.000 0.999 111 I CA -0.654 60.674 61.300 0.047 0.000 1.124 111 I CB 1.611 39.616 38.000 0.008 0.000 1.289 111 I HN 0.249 nan 8.210 nan 0.000 0.441 112 I N 5.039 125.633 120.570 0.040 0.000 2.330 112 I HA 0.318 4.490 4.170 0.003 0.000 0.289 112 I C 0.751 176.779 176.117 -0.148 0.000 1.001 112 I CA -0.129 61.124 61.300 -0.079 0.000 1.193 112 I CB 1.453 39.353 38.000 -0.168 0.000 1.345 112 I HN 0.574 nan 8.210 nan 0.000 0.461 113 G N 7.371 116.083 108.800 -0.147 0.000 2.395 113 G HA2 0.559 4.521 3.960 0.003 0.000 0.283 113 G HA3 0.559 4.521 3.960 0.003 0.000 0.283 113 G C -0.308 174.274 174.900 -0.530 0.000 1.178 113 G CA -0.404 44.487 45.100 -0.349 0.000 0.837 113 G HN 0.414 nan 8.290 nan 0.000 0.518 114 I N 1.972 122.140 120.570 -0.670 0.000 2.330 114 I HA 0.355 4.527 4.170 0.003 0.000 0.289 114 I C -0.874 174.879 176.117 -0.606 0.000 1.001 114 I CA -0.881 60.130 61.300 -0.483 0.000 1.193 114 I CB 0.659 38.481 38.000 -0.297 0.000 1.345 114 I HN 0.388 nan 8.210 nan 0.000 0.461 115 Y N 4.073 124.326 120.300 -0.079 0.000 2.570 115 Y HA 0.484 5.038 4.550 0.007 0.000 0.345 115 Y C 0.307 176.193 175.900 -0.024 0.000 1.014 115 Y CA -1.269 56.803 58.100 -0.048 0.000 1.063 115 Y CB 1.498 39.931 38.460 -0.044 0.000 1.272 115 Y HN 0.158 nan 8.280 nan 0.000 0.477 116 V N 1.710 121.713 119.914 0.147 0.000 2.521 116 V HA -0.016 4.106 4.120 0.003 0.000 0.286 116 V C -0.274 175.881 176.094 0.102 0.000 1.034 116 V CA 0.080 62.436 62.300 0.093 0.000 1.045 116 V CB 0.539 32.393 31.823 0.052 0.000 0.974 116 V HN 0.663 nan 8.190 nan 0.000 0.480 117 D N 4.372 124.842 120.400 0.118 0.000 2.479 117 D HA 0.515 5.157 4.640 0.003 0.000 0.218 117 D C 0.367 176.710 176.300 0.072 0.000 1.131 117 D CA 1.135 55.195 54.000 0.101 0.000 0.916 117 D CB 0.333 41.218 40.800 0.141 0.000 1.022 117 D HN 1.005 nan 8.370 nan 0.000 0.515 118 G N 2.857 111.679 108.800 0.037 0.000 2.705 118 G HA2 -0.187 3.775 3.960 0.003 0.000 0.686 118 G HA3 -0.187 3.775 3.960 0.003 0.000 0.686 118 G C -0.331 174.582 174.900 0.022 0.000 1.285 118 G CA -0.854 44.255 45.100 0.015 0.000 0.800 118 G HN 0.527 nan 8.290 nan 0.000 0.611 119 Q N 0.229 120.034 119.800 0.009 0.000 2.263 119 Q HA 0.154 4.496 4.340 0.003 0.000 0.289 119 Q C 0.541 176.548 176.000 0.012 0.000 1.061 119 Q CA 0.964 56.772 55.803 0.007 0.000 0.927 119 Q CB 0.176 28.914 28.738 0.000 0.000 1.154 119 Q HN 0.582 nan 8.270 nan 0.000 0.378 120 Q N 1.548 121.352 119.800 0.008 0.000 2.275 120 Q HA 0.075 4.417 4.340 0.003 0.000 0.314 120 Q C 0.498 176.488 176.000 -0.017 0.000 0.851 120 Q CA 0.057 55.862 55.803 0.004 0.000 1.083 120 Q CB 0.813 29.558 28.738 0.012 0.000 1.341 120 Q HN 0.776 nan 8.270 nan 0.000 0.402 121 T N -3.105 111.442 114.554 -0.011 0.000 3.163 121 T HA -0.001 4.350 4.350 0.003 0.000 0.260 121 T C 1.092 175.785 174.700 -0.011 0.000 1.156 121 T CA 0.649 62.741 62.100 -0.013 0.000 1.072 121 T CB 0.006 68.870 68.868 -0.008 0.000 0.937 121 T HN 0.195 nan 8.240 nan 0.000 0.528 122 N N 0.875 119.571 118.700 -0.008 0.000 2.280 122 N HA 0.044 4.786 4.740 0.003 0.000 0.192 122 N C -0.313 175.197 175.510 -0.000 0.000 1.109 122 N CA 0.081 53.131 53.050 -0.001 0.000 0.855 122 N CB 0.241 38.730 38.487 0.004 0.000 0.974 122 N HN 0.355 nan 8.380 nan 0.000 0.482 123 T N 3.508 118.049 114.554 -0.021 0.000 2.822 123 T HA 0.044 4.396 4.350 0.003 0.000 0.288 123 T C -2.431 172.281 174.700 0.020 0.000 0.991 123 T CA -0.474 61.605 62.100 -0.035 0.000 1.176 123 T CB 0.850 69.626 68.868 -0.153 0.000 0.951 123 T HN 0.114 nan 8.240 nan 0.000 0.526 124 P HA 0.195 nan 4.420 nan 0.000 0.268 124 P C -2.357 175.047 177.300 0.172 0.000 1.204 124 P CA -1.305 61.859 63.100 0.106 0.000 0.768 124 P CB -0.200 31.564 31.700 0.107 0.000 0.842 125 P HA 0.303 nan 4.420 nan 0.000 0.267 125 P C 0.324 177.710 177.300 0.143 0.000 1.200 125 P CA 0.711 63.886 63.100 0.125 0.000 0.772 125 P CB 0.420 32.158 31.700 0.064 0.000 0.855 126 G N 1.462 110.363 108.800 0.167 0.000 2.343 126 G HA2 0.079 4.041 3.960 0.003 0.000 0.289 126 G HA3 0.079 4.041 3.960 0.003 0.000 0.289 126 G C -1.824 173.095 174.900 0.033 0.000 1.295 126 G CA -0.742 44.373 45.100 0.026 0.000 0.869 126 G HN 0.418 nan 8.290 nan 0.000 0.522 127 N N 0.332 118.942 118.700 -0.151 0.000 2.444 127 N HA 0.511 5.252 4.740 0.003 0.000 0.262 127 N C -1.433 173.928 175.510 -0.248 0.000 0.974 127 N CA -0.036 52.965 53.050 -0.082 0.000 0.933 127 N CB 1.447 39.896 38.487 -0.063 0.000 1.137 127 N HN 0.405 nan 8.380 nan 0.000 0.498 128 Y N 0.333 120.631 120.300 -0.004 0.000 2.387 128 Y HA 0.410 4.962 4.550 0.003 0.000 0.336 128 Y C 0.708 176.608 175.900 0.000 0.000 1.067 128 Y CA -0.456 57.645 58.100 0.001 0.000 1.114 128 Y CB 1.930 40.390 38.460 0.001 0.000 1.208 128 Y HN 0.231 nan 8.280 nan 0.000 0.458 129 T N 3.931 118.559 114.554 0.123 0.000 2.900 129 T HA 0.559 4.911 4.350 0.003 0.000 0.295 129 T C -1.825 172.915 174.700 0.067 0.000 1.044 129 T CA -0.668 61.473 62.100 0.069 0.000 0.995 129 T CB 1.738 70.623 68.868 0.028 0.000 1.072 129 T HN 0.402 nan 8.240 nan 0.000 0.473 130 L N 2.347 123.588 121.223 0.030 0.000 2.446 130 L HA 0.621 4.963 4.340 0.003 0.000 0.268 130 L C -0.811 176.049 176.870 -0.016 0.000 0.975 130 L CA -0.026 54.816 54.840 0.003 0.000 0.848 130 L CB 1.647 43.690 42.059 -0.028 0.000 1.225 130 L HN 0.665 nan 8.230 nan 0.000 0.410 131 T N 6.203 120.755 114.554 -0.003 0.000 2.767 131 T HA 0.673 5.025 4.350 0.003 0.000 0.284 131 T C -0.364 174.331 174.700 -0.009 0.000 0.973 131 T CA -0.232 61.868 62.100 0.001 0.000 0.996 131 T CB 0.905 69.786 68.868 0.021 0.000 0.927 131 T HN 0.457 nan 8.240 nan 0.000 0.456 132 L N 2.900 124.113 121.223 -0.017 0.000 2.381 132 L HA 0.522 4.864 4.340 0.003 0.000 0.274 132 L C 0.111 176.999 176.870 0.031 0.000 0.988 132 L CA -0.791 54.034 54.840 -0.025 0.000 0.824 132 L CB 2.125 44.142 42.059 -0.071 0.000 1.263 132 L HN 0.578 nan 8.230 nan 0.000 0.410 133 T N 1.254 115.843 114.554 0.058 0.000 2.824 133 T HA 0.496 4.848 4.350 0.003 0.000 0.280 133 T C 0.356 175.207 174.700 0.252 0.000 0.995 133 T CA -0.527 61.661 62.100 0.146 0.000 1.009 133 T CB 1.754 70.732 68.868 0.183 0.000 0.955 133 T HN 0.695 nan 8.240 nan 0.000 0.452 134 G N 0.577 109.530 108.800 0.254 0.000 2.476 134 G HA2 0.626 4.587 3.960 0.003 0.000 0.269 134 G HA3 0.626 4.587 3.960 0.003 0.000 0.269 134 G C 0.128 175.236 174.900 0.347 0.000 1.195 134 G CA 0.008 45.292 45.100 0.307 0.000 0.843 134 G HN 1.030 nan 8.290 nan 0.000 0.545 135 G N -0.395 108.617 108.800 0.354 0.000 2.356 135 G HA2 0.575 4.536 3.960 0.003 0.000 0.281 135 G HA3 0.575 4.536 3.960 0.003 0.000 0.281 135 G C -1.580 173.424 174.900 0.173 0.000 1.246 135 G CA -0.267 44.842 45.100 0.014 0.000 0.889 135 G HN 1.332 nan 8.290 nan 0.000 0.486 136 Y N -2.514 117.738 120.300 -0.080 0.000 2.545 136 Y HA 0.813 5.366 4.550 0.004 0.000 0.348 136 Y C -1.010 174.963 175.900 0.121 0.000 1.002 136 Y CA -2.050 56.095 58.100 0.074 0.000 1.039 136 Y CB 1.777 40.242 38.460 0.007 0.000 1.271 136 Y HN 0.760 nan 8.280 nan 0.000 0.467 137 W N 2.357 123.762 121.300 0.175 0.000 2.627 137 W HA 0.829 5.490 4.660 0.001 0.000 0.339 137 W C -1.130 175.327 176.519 -0.105 0.000 1.058 137 W CA -0.660 56.679 57.345 -0.011 0.000 1.223 137 W CB 1.960 31.300 29.460 -0.199 0.000 1.389 137 W HN 0.960 nan 8.180 nan 0.000 0.541 138 A N 0.000 122.297 122.820 -0.871 0.000 2.254 138 A HA 0.000 4.322 4.320 0.003 0.000 0.244 138 A CA 0.000 51.591 52.037 -0.743 0.000 0.836 138 A CB 0.000 18.777 19.000 -0.372 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486