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 2jkn_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 0.000 174.325 174.900 -0.958 0.000 0.946 0 G CA 0.000 44.797 45.100 -0.505 0.000 0.502 1 S N -0.698 114.051 115.700 -1.585 0.000 2.565 1 S HA 0.716 5.186 4.470 0.000 0.000 0.269 1 S C -1.607 172.538 174.600 -0.759 0.000 1.153 1 S CA -0.834 56.764 58.200 -1.003 0.000 0.835 1 S CB 1.926 64.876 63.200 -0.418 0.000 1.122 1 S HN 0.920 nan 8.310 nan 0.000 0.462 2 F N 1.891 121.631 119.950 -0.350 0.000 2.408 2 F HA 0.643 5.170 4.527 0.000 0.000 0.344 2 F C -0.124 175.540 175.800 -0.228 0.000 1.112 2 F CA 0.031 57.956 58.000 -0.125 0.000 1.096 2 F CB 1.592 40.658 39.000 0.111 0.000 1.129 2 F HN 0.679 nan 8.300 nan 0.000 0.486 3 T N 7.785 121.679 114.554 -1.099 0.000 2.772 3 T HA 0.322 4.672 4.350 0.000 0.000 0.288 3 T C -2.664 171.215 174.700 -1.368 0.000 0.994 3 T CA -1.399 60.057 62.100 -1.073 0.000 0.951 3 T CB 1.215 69.357 68.868 -1.211 0.000 0.933 3 T HN 0.312 nan 8.240 nan 0.000 0.447 4 P HA 0.285 nan 4.420 nan 0.000 0.267 4 P C -0.481 176.646 177.300 -0.288 0.000 1.209 4 P CA -0.067 62.781 63.100 -0.420 0.000 0.763 4 P CB 0.561 32.244 31.700 -0.029 0.000 0.816 5 S N 2.364 117.969 115.700 -0.159 0.000 2.666 5 S HA 0.580 5.050 4.470 0.000 0.000 0.165 5 S C -0.555 174.086 174.600 0.068 0.000 0.865 5 S CA 0.174 58.359 58.200 -0.026 0.000 1.038 5 S CB -0.735 62.477 63.200 0.019 0.000 1.507 5 S HN 0.761 nan 8.310 nan 0.000 0.422 6 G N 1.766 110.615 108.800 0.081 0.000 2.343 6 G HA2 0.412 4.372 3.960 0.000 0.000 0.289 6 G HA3 0.412 4.372 3.960 0.000 0.000 0.289 6 G C -0.506 174.455 174.900 0.100 0.000 1.295 6 G CA 0.157 45.321 45.100 0.107 0.000 0.869 6 G HN 1.129 nan 8.290 nan 0.000 0.522 7 T N -2.387 112.227 114.554 0.101 0.000 2.910 7 T HA 0.760 5.110 4.350 0.000 0.000 0.279 7 T C -0.058 174.699 174.700 0.094 0.000 0.989 7 T CA -0.132 62.018 62.100 0.084 0.000 0.968 7 T CB 1.808 70.715 68.868 0.065 0.000 1.135 7 T HN 0.731 nan 8.240 nan 0.000 0.562 8 T N 0.614 115.212 114.554 0.074 0.000 2.797 8 T HA 0.662 5.012 4.350 0.000 0.000 0.279 8 T C 0.188 174.917 174.700 0.048 0.000 0.991 8 T CA -0.654 61.486 62.100 0.067 0.000 0.979 8 T CB 1.149 70.054 68.868 0.061 0.000 0.943 8 T HN 0.987 nan 8.240 nan 0.000 0.444 9 G N 1.501 110.325 108.800 0.040 0.000 2.416 9 G HA2 0.562 4.522 3.960 0.000 0.000 0.324 9 G HA3 0.562 4.522 3.960 0.000 0.000 0.324 9 G C -0.653 174.251 174.900 0.005 0.000 1.194 9 G CA -0.513 44.598 45.100 0.019 0.000 0.922 9 G HN 0.610 nan 8.290 nan 0.000 0.467 10 T N 1.656 116.211 114.554 0.001 0.000 2.791 10 T HA 0.462 4.812 4.350 0.000 0.000 0.288 10 T C -0.037 174.656 174.700 -0.012 0.000 0.999 10 T CA -0.217 61.882 62.100 -0.001 0.000 0.952 10 T CB 1.381 70.253 68.868 0.007 0.000 0.938 10 T HN 0.367 nan 8.240 nan 0.000 0.444 11 T N 5.193 119.735 114.554 -0.021 0.000 2.744 11 T HA 0.397 4.747 4.350 0.000 0.000 0.291 11 T C -0.021 174.676 174.700 -0.004 0.000 0.957 11 T CA -0.610 61.473 62.100 -0.029 0.000 1.002 11 T CB 0.494 69.326 68.868 -0.059 0.000 0.919 11 T HN 0.373 nan 8.240 nan 0.000 0.468 12 K N 2.503 122.904 120.400 0.002 0.000 2.259 12 K HA 0.734 5.054 4.320 0.000 0.000 0.252 12 K C -1.302 175.315 176.600 0.030 0.000 0.936 12 K CA -1.002 55.300 56.287 0.025 0.000 0.810 12 K CB 2.182 34.694 32.500 0.019 0.000 1.143 12 K HN 0.284 nan 8.250 nan 0.000 0.427 13 L N 0.961 122.225 121.223 0.068 0.000 2.470 13 L HA 0.355 4.695 4.340 0.000 0.000 0.268 13 L C -1.314 175.631 176.870 0.124 0.000 0.964 13 L CA 0.024 54.903 54.840 0.065 0.000 0.839 13 L CB 2.400 44.477 42.059 0.030 0.000 1.276 13 L HN 0.536 nan 8.230 nan 0.000 0.403 14 T N 4.367 118.973 114.554 0.085 0.000 2.744 14 T HA 0.552 4.902 4.350 0.000 0.000 0.291 14 T C -0.347 174.409 174.700 0.094 0.000 0.957 14 T CA -0.252 61.913 62.100 0.108 0.000 1.002 14 T CB 1.090 69.995 68.868 0.061 0.000 0.919 14 T HN 0.369 nan 8.240 nan 0.000 0.468 15 V N 4.788 124.791 119.914 0.148 0.000 2.439 15 V HA 0.649 4.769 4.120 0.000 0.000 0.282 15 V C 0.771 176.912 176.094 0.078 0.000 1.039 15 V CA -0.556 61.789 62.300 0.075 0.000 0.913 15 V CB 1.498 33.341 31.823 0.033 0.000 0.983 15 V HN 1.110 nan 8.190 nan 0.000 0.460 16 T N 1.476 116.054 114.554 0.040 0.000 2.858 16 T HA 0.617 4.967 4.350 0.000 0.000 0.285 16 T C -0.416 174.297 174.700 0.022 0.000 1.052 16 T CA -0.895 61.225 62.100 0.034 0.000 1.009 16 T CB 2.150 71.032 68.868 0.024 0.000 1.241 16 T HN 0.469 nan 8.240 nan 0.000 0.542 17 E N 0.390 120.601 120.200 0.019 0.000 2.602 17 E HA 0.268 4.618 4.350 0.000 0.000 0.255 17 E C 1.095 177.700 176.600 0.009 0.000 1.268 17 E CA -0.866 55.541 56.400 0.013 0.000 1.007 17 E CB 0.674 30.381 29.700 0.012 0.000 1.208 17 E HN 0.633 nan 8.360 nan 0.000 0.584 18 K N 0.345 120.748 120.400 0.006 0.000 2.057 18 K HA -0.097 4.223 4.320 0.000 0.000 0.207 18 K C 0.844 177.447 176.600 0.005 0.000 1.049 18 K CA 0.577 56.866 56.287 0.005 0.000 0.931 18 K CB -0.208 32.294 32.500 0.003 0.000 0.714 18 K HN 0.466 nan 8.250 nan 0.000 0.440 19 C N 3.034 122.338 119.300 0.006 0.000 2.416 19 C HA 0.255 4.716 4.460 0.000 0.000 0.355 19 C C -0.123 174.872 174.990 0.007 0.000 1.211 19 C CA -0.510 58.511 59.018 0.005 0.000 1.699 19 C CB -0.895 26.848 27.740 0.005 0.000 2.310 19 C HN 0.375 nan 8.230 nan 0.000 0.539 20 Q N 4.873 124.677 119.800 0.006 0.000 2.325 20 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 20 Q C -1.568 174.436 176.000 0.007 0.000 1.020 20 Q CA -0.476 55.332 55.803 0.008 0.000 0.785 20 Q CB 1.713 30.455 28.738 0.007 0.000 1.259 20 Q HN 0.693 nan 8.270 nan 0.000 0.452 21 V N 5.355 125.273 119.914 0.007 0.000 2.293 21 V HA 0.412 4.532 4.120 0.000 0.000 0.275 21 V C -0.334 175.763 176.094 0.006 0.000 1.021 21 V CA -0.626 61.677 62.300 0.006 0.000 0.815 21 V CB 1.084 32.910 31.823 0.005 0.000 1.025 21 V HN 0.727 nan 8.190 nan 0.000 0.448 22 R N 3.434 123.938 120.500 0.005 0.000 2.216 22 R HA 0.557 4.897 4.340 0.000 0.000 0.332 22 R C -0.837 175.465 176.300 0.004 0.000 1.056 22 R CA -0.321 55.782 56.100 0.005 0.000 0.901 22 R CB 1.372 31.675 30.300 0.004 0.000 1.039 22 R HN 0.506 nan 8.270 nan 0.000 0.456 23 V N 3.363 123.279 119.914 0.004 0.000 2.417 23 V HA 0.601 4.721 4.120 0.000 0.000 0.291 23 V C 0.904 176.999 176.094 0.002 0.000 1.024 23 V CA -0.066 62.236 62.300 0.003 0.000 0.861 23 V CB 1.083 32.907 31.823 0.002 0.000 0.985 23 V HN 1.080 nan 8.190 nan 0.000 0.436 24 G N 4.897 113.697 108.800 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 -0.527 174.374 174.900 0.001 0.000 1.312 24 G CA -0.276 44.825 45.100 0.001 0.000 0.896 24 G HN 0.691 nan 8.290 nan 0.000 0.574 25 D N -0.109 120.291 120.400 0.001 0.000 2.419 25 D HA 0.350 4.990 4.640 0.000 0.000 0.236 25 D C 1.022 177.323 176.300 0.001 0.000 1.165 25 D CA -0.159 53.841 54.000 0.001 0.000 0.882 25 D CB 0.758 41.558 40.800 0.000 0.000 1.201 25 D HN 0.697 nan 8.370 nan 0.000 0.443 26 L N 2.051 123.274 121.223 0.000 0.000 2.540 26 L HA 0.136 4.476 4.340 0.000 0.000 0.276 26 L C 0.438 177.307 176.870 -0.000 0.000 1.212 26 L CA 0.868 55.708 54.840 -0.000 0.000 0.893 26 L CB -0.034 42.025 42.059 -0.002 0.000 1.138 26 L HN 0.579 nan 8.230 nan 0.000 0.491 27 T N 1.375 115.929 114.554 0.001 0.000 2.838 27 T HA 0.579 4.929 4.350 0.000 0.000 0.292 27 T C -0.520 174.180 174.700 0.001 0.000 1.113 27 T CA -0.939 61.162 62.100 0.001 0.000 1.008 27 T CB 0.943 69.814 68.868 0.005 0.000 1.259 27 T HN 0.324 nan 8.240 nan 0.000 0.520 28 V N 1.434 121.348 119.914 -0.000 0.000 2.439 28 V HA 0.606 4.726 4.120 0.000 0.000 0.271 28 V C 0.535 176.632 176.094 0.005 0.000 1.040 28 V CA -0.046 62.252 62.300 -0.003 0.000 1.002 28 V CB -0.269 31.547 31.823 -0.011 0.000 1.000 28 V HN 1.250 nan 8.190 nan 0.000 0.477 29 A N 6.102 128.924 122.820 0.004 0.000 2.449 29 A HA 0.878 5.198 4.320 0.000 0.000 0.302 29 A C -0.636 176.950 177.584 0.002 0.000 1.048 29 A CA -0.885 51.158 52.037 0.010 0.000 0.708 29 A CB 1.746 20.754 19.000 0.013 0.000 1.274 29 A HN 0.727 nan 8.150 nan 0.000 0.410 30 K N 0.665 121.065 120.400 0.001 0.000 2.477 30 K HA 0.606 4.926 4.320 0.000 0.000 0.255 30 K C -0.358 176.239 176.600 -0.004 0.000 0.952 30 K CA -0.633 55.649 56.287 -0.007 0.000 0.826 30 K CB 2.278 34.766 32.500 -0.020 0.000 1.331 30 K HN 0.885 nan 8.250 nan 0.000 0.437 31 T N -1.479 113.072 114.554 -0.004 0.000 2.868 31 T HA 0.110 4.460 4.350 0.000 0.000 0.292 31 T C 1.242 175.935 174.700 -0.012 0.000 1.028 31 T CA -0.531 61.568 62.100 -0.003 0.000 1.059 31 T CB 0.796 69.663 68.868 -0.001 0.000 0.991 31 T HN 0.738 nan 8.240 nan 0.000 0.531 32 R N 1.132 121.626 120.500 -0.011 0.000 2.152 32 R HA 0.008 4.348 4.340 0.000 0.000 0.232 32 R C 2.266 178.555 176.300 -0.018 0.000 1.117 32 R CA 1.300 57.386 56.100 -0.022 0.000 0.981 32 R CB -1.216 29.075 30.300 -0.015 0.000 0.870 32 R HN 0.750 nan 8.270 nan 0.000 0.451 33 G N 1.150 109.945 108.800 -0.010 0.000 2.509 33 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 33 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 33 G C 1.188 176.084 174.900 -0.007 0.000 1.124 33 G CA 0.096 45.192 45.100 -0.007 0.000 0.776 33 G HN 0.412 nan 8.290 nan 0.000 0.547 34 Q N -0.589 119.205 119.800 -0.010 0.000 2.403 34 Q HA 0.269 4.610 4.340 0.000 0.000 0.203 34 Q C 0.748 176.741 176.000 -0.011 0.000 0.932 34 Q CA -0.169 55.629 55.803 -0.009 0.000 0.945 34 Q CB 0.231 28.963 28.738 -0.009 0.000 1.045 34 Q HN 0.388 nan 8.270 nan 0.000 0.511 35 L N 2.478 123.690 121.223 -0.019 0.000 2.583 35 L HA 0.143 4.483 4.340 0.000 0.000 0.239 35 L C 0.398 177.265 176.870 -0.005 0.000 1.347 35 L CA -0.417 54.410 54.840 -0.022 0.000 1.246 35 L CB -0.835 41.195 42.059 -0.048 0.000 1.496 35 L HN 0.093 nan 8.230 nan 0.000 0.413 36 T N -4.191 110.365 114.554 0.003 0.000 2.874 36 T HA 0.179 4.529 4.350 0.000 0.000 0.281 36 T C 0.015 174.726 174.700 0.018 0.000 0.994 36 T CA -0.917 61.188 62.100 0.008 0.000 1.015 36 T CB 1.687 70.559 68.868 0.007 0.000 1.028 36 T HN 0.165 nan 8.240 nan 0.000 0.523 37 D N 0.562 120.971 120.400 0.015 0.000 2.493 37 D HA 0.312 4.952 4.640 0.000 0.000 0.240 37 D C 1.214 177.527 176.300 0.023 0.000 1.142 37 D CA 1.367 55.379 54.000 0.019 0.000 0.872 37 D CB -0.135 40.669 40.800 0.007 0.000 1.173 37 D HN 1.111 nan 8.370 nan 0.000 0.467 38 A N 2.228 125.072 122.820 0.040 0.000 3.172 38 A HA -0.142 4.178 4.320 0.000 0.000 0.263 38 A C 0.899 178.559 177.584 0.126 0.000 1.215 38 A CA 0.962 53.027 52.037 0.047 0.000 1.065 38 A CB -2.299 16.678 19.000 -0.038 0.000 1.148 38 A HN 1.266 nan 8.150 nan 0.000 0.904 39 A N 0.632 123.513 122.820 0.102 0.000 2.520 39 A HA 0.519 4.839 4.320 0.000 0.000 0.245 39 A C -1.453 176.213 177.584 0.137 0.000 1.072 39 A CA -0.213 51.882 52.037 0.096 0.000 0.761 39 A CB -0.154 18.871 19.000 0.041 0.000 1.004 39 A HN 0.514 nan 8.150 nan 0.000 0.499 40 P HA 0.225 nan 4.420 nan 0.000 0.276 40 P C 0.296 177.537 177.300 -0.098 0.000 1.235 40 P CA -0.006 63.083 63.100 -0.019 0.000 0.772 40 P CB 0.938 32.646 31.700 0.013 0.000 0.871 41 I N 1.212 121.667 120.570 -0.192 0.000 2.810 41 I HA 0.273 4.443 4.170 0.000 0.000 0.262 41 I C 1.256 177.287 176.117 -0.145 0.000 1.131 41 I CA 0.873 62.090 61.300 -0.138 0.000 1.453 41 I CB 0.021 37.946 38.000 -0.125 0.000 1.161 41 I HN 0.521 nan 8.210 nan 0.000 0.444 42 G N 0.768 109.439 108.800 -0.215 0.000 2.355 42 G HA2 0.316 4.276 3.960 0.000 0.000 0.296 42 G HA3 0.316 4.276 3.960 0.000 0.000 0.296 42 G C -3.180 171.594 174.900 -0.210 0.000 1.507 42 G CA -0.610 44.389 45.100 -0.170 0.000 0.823 42 G HN -0.254 nan 8.290 nan 0.000 0.569 43 P HA 0.624 nan 4.420 nan 0.000 0.287 43 P C -0.841 176.398 177.300 -0.102 0.000 1.270 43 P CA -0.635 62.387 63.100 -0.130 0.000 0.844 43 P CB 2.310 33.960 31.700 -0.083 0.000 1.068 44 V N 1.883 121.743 119.914 -0.091 0.000 2.409 44 V HA 0.247 4.367 4.120 0.000 0.000 0.290 44 V C 0.699 176.778 176.094 -0.025 0.000 1.017 44 V CA -0.518 61.745 62.300 -0.060 0.000 0.841 44 V CB 1.264 33.040 31.823 -0.079 0.000 1.003 44 V HN 0.731 nan 8.190 nan 0.000 0.426 45 T N 2.577 117.119 114.554 -0.019 0.000 2.919 45 T HA 0.632 4.982 4.350 0.000 0.000 0.302 45 T C -0.397 174.316 174.700 0.021 0.000 1.031 45 T CA -0.448 61.641 62.100 -0.019 0.000 1.127 45 T CB 1.451 70.301 68.868 -0.030 0.000 0.952 45 T HN 0.341 nan 8.240 nan 0.000 0.540 46 V N 3.588 123.509 119.914 0.013 0.000 2.577 46 V HA 0.471 4.591 4.120 0.000 0.000 0.303 46 V C -0.841 175.261 176.094 0.013 0.000 1.042 46 V CA -0.814 61.548 62.300 0.105 0.000 0.872 46 V CB 1.878 33.917 31.823 0.360 0.000 0.998 46 V HN 0.899 nan 8.190 nan 0.000 0.423 47 Q N 3.136 122.974 119.800 0.064 0.000 2.337 47 Q HA 0.652 4.993 4.340 0.000 0.000 0.260 47 Q C -0.457 175.599 176.000 0.093 0.000 0.982 47 Q CA -0.191 55.630 55.803 0.029 0.000 0.734 47 Q CB 2.403 31.142 28.738 0.002 0.000 1.272 47 Q HN 0.911 nan 8.270 nan 0.000 0.461 48 A N 3.077 125.974 122.820 0.127 0.000 2.306 48 A HA 0.826 5.146 4.320 0.000 0.000 0.314 48 A C -0.751 176.888 177.584 0.091 0.000 1.164 48 A CA -0.306 51.819 52.037 0.146 0.000 0.822 48 A CB 0.614 19.743 19.000 0.215 0.000 1.130 48 A HN 0.548 nan 8.150 nan 0.000 0.496 49 L N 0.722 121.991 121.223 0.077 0.000 2.431 49 L HA 0.678 5.018 4.340 0.000 0.000 0.266 49 L C 0.937 177.828 176.870 0.035 0.000 0.978 49 L CA 0.664 55.532 54.840 0.047 0.000 0.822 49 L CB 2.035 44.116 42.059 0.037 0.000 1.310 49 L HN 1.360 nan 8.230 nan 0.000 0.409 50 G N 1.192 110.002 108.800 0.016 0.000 2.160 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 50 G C 0.313 175.192 174.900 -0.034 0.000 1.008 50 G CA 0.271 45.367 45.100 -0.008 0.000 0.724 50 G HN 0.670 nan 8.290 nan 0.000 0.514 51 C N 0.528 119.819 119.300 -0.015 0.000 2.548 51 C HA 0.320 4.780 4.460 0.000 0.000 0.297 51 C C 1.663 176.633 174.990 -0.033 0.000 1.422 51 C CA -0.373 58.620 59.018 -0.041 0.000 1.785 51 C CB -0.401 27.350 27.740 0.018 0.000 2.593 51 C HN 0.464 nan 8.230 nan 0.000 0.545 52 D N 2.035 122.416 120.400 -0.032 0.000 2.218 52 D HA -0.075 4.565 4.640 0.000 0.000 0.204 52 D C 1.758 178.034 176.300 -0.040 0.000 0.976 52 D CA 1.375 55.361 54.000 -0.023 0.000 0.853 52 D CB 0.143 40.931 40.800 -0.020 0.000 0.939 52 D HN 0.586 nan 8.370 nan 0.000 0.481 53 A N -0.211 122.567 122.820 -0.070 0.000 2.564 53 A HA 0.225 4.545 4.320 0.000 0.000 0.279 53 A C 0.453 177.971 177.584 -0.109 0.000 1.232 53 A CA -0.275 51.715 52.037 -0.078 0.000 0.950 53 A CB 0.613 19.566 19.000 -0.080 0.000 1.138 53 A HN -0.135 nan 8.150 nan 0.000 0.526 54 R N -0.115 120.313 120.500 -0.119 0.000 2.854 54 R HA 0.464 4.804 4.340 0.000 0.000 0.271 54 R C -1.075 175.206 176.300 -0.031 0.000 0.994 54 R CA -0.518 55.501 56.100 -0.134 0.000 0.945 54 R CB 0.909 31.000 30.300 -0.348 0.000 1.194 54 R HN 0.392 nan 8.270 nan 0.000 0.476 55 Q N 0.933 120.762 119.800 0.048 0.000 2.331 55 Q HA 0.287 4.628 4.340 0.000 0.000 0.257 55 Q C -0.222 175.855 176.000 0.128 0.000 0.957 55 Q CA -0.536 55.297 55.803 0.051 0.000 0.923 55 Q CB 1.815 30.610 28.738 0.095 0.000 1.212 55 Q HN 0.217 nan 8.270 nan 0.000 0.443 56 V N 2.333 122.275 119.914 0.047 0.000 2.694 56 V HA 0.242 4.362 4.120 0.000 0.000 0.306 56 V C 0.180 176.402 176.094 0.214 0.000 1.054 56 V CA 0.481 62.878 62.300 0.162 0.000 1.161 56 V CB 0.532 32.470 31.823 0.192 0.000 0.916 56 V HN 0.864 nan 8.190 nan 0.000 0.490 57 A N 6.394 129.472 122.820 0.430 0.000 2.556 57 A HA 0.881 5.201 4.320 0.000 0.000 0.294 57 A C -1.548 176.396 177.584 0.601 0.000 1.091 57 A CA -0.650 51.729 52.037 0.570 0.000 0.704 57 A CB 1.675 21.106 19.000 0.719 0.000 1.300 57 A HN 0.565 nan 8.150 nan 0.000 0.406 58 L N 1.160 122.651 121.223 0.448 0.000 2.381 58 L HA 0.571 4.911 4.340 0.000 0.000 0.274 58 L C -0.232 176.597 176.870 -0.068 0.000 0.988 58 L CA -0.384 54.595 54.840 0.231 0.000 0.824 58 L CB 1.455 43.626 42.059 0.186 0.000 1.263 58 L HN 0.938 nan 8.230 nan 0.000 0.410 59 K N 2.106 122.303 120.400 -0.337 0.000 2.274 59 K HA 0.758 5.078 4.320 0.000 0.000 0.262 59 K C -0.336 176.159 176.600 -0.175 0.000 0.961 59 K CA -0.356 55.623 56.287 -0.515 0.000 0.833 59 K CB 1.879 33.694 32.500 -1.142 0.000 1.102 59 K HN 0.747 nan 8.250 nan 0.000 0.436 60 A N 3.676 126.457 122.820 -0.065 0.000 2.340 60 A HA 0.218 4.538 4.320 0.000 0.000 0.268 60 A C -0.583 177.118 177.584 0.195 0.000 1.100 60 A CA -0.481 51.612 52.037 0.094 0.000 0.803 60 A CB 0.269 19.443 19.000 0.289 0.000 1.043 60 A HN 0.865 nan 8.150 nan 0.000 0.488 61 D N 0.755 121.252 120.400 0.161 0.000 2.419 61 D HA 0.171 4.811 4.640 0.000 0.000 0.236 61 D C 1.492 177.917 176.300 0.209 0.000 1.165 61 D CA 0.835 54.928 54.000 0.155 0.000 0.882 61 D CB 0.639 41.489 40.800 0.082 0.000 1.201 61 D HN 0.546 nan 8.370 nan 0.000 0.443 62 T N 0.504 115.131 114.554 0.122 0.000 2.721 62 T HA -0.182 4.168 4.350 0.000 0.000 0.268 62 T C 0.892 175.419 174.700 -0.289 0.000 1.038 62 T CA 1.172 63.198 62.100 -0.124 0.000 1.145 62 T CB -0.098 68.724 68.868 -0.078 0.000 0.858 62 T HN 0.399 nan 8.240 nan 0.000 0.459 63 D N 0.900 121.245 120.400 -0.092 0.000 2.363 63 D HA 0.035 4.675 4.640 0.000 0.000 0.226 63 D C 1.100 177.401 176.300 0.002 0.000 1.020 63 D CA 0.497 54.480 54.000 -0.028 0.000 0.892 63 D CB -0.335 40.480 40.800 0.025 0.000 0.900 63 D HN 0.510 nan 8.370 nan 0.000 0.531 64 N N -0.673 117.935 118.700 -0.154 0.000 2.187 64 N HA 0.131 4.871 4.740 0.000 0.000 0.212 64 N C -0.487 174.508 175.510 -0.857 0.000 1.152 64 N CA -0.276 52.545 53.050 -0.381 0.000 0.872 64 N CB 0.594 39.047 38.487 -0.056 0.000 1.025 64 N HN 0.078 nan 8.380 nan 0.000 0.514 65 F N -0.999 118.476 119.950 -0.792 0.000 2.631 65 F HA 0.673 5.200 4.527 0.000 0.000 0.308 65 F C -1.252 174.438 175.800 -0.184 0.000 1.097 65 F CA -0.989 56.585 58.000 -0.711 0.000 0.952 65 F CB 1.586 40.264 39.000 -0.536 0.000 1.307 65 F HN -0.286 nan 8.300 nan 0.000 0.450 66 E N 0.911 121.206 120.200 0.158 0.000 2.378 66 E HA 0.277 4.628 4.350 0.000 0.000 0.283 66 E C -1.420 175.305 176.600 0.207 0.000 0.979 66 E CA -0.711 55.817 56.400 0.212 0.000 0.795 66 E CB 1.316 31.204 29.700 0.313 0.000 1.221 66 E HN 0.675 nan 8.360 nan 0.000 0.428 67 Q N 0.784 120.668 119.800 0.140 0.000 2.439 67 Q HA -0.241 4.100 4.340 0.000 0.000 0.325 67 Q C 0.575 176.609 176.000 0.055 0.000 1.372 67 Q CA 1.634 57.492 55.803 0.091 0.000 0.909 67 Q CB -2.016 26.772 28.738 0.083 0.000 1.167 67 Q HN 1.085 nan 8.270 nan 0.000 0.418 68 G N -1.132 107.677 108.800 0.015 0.000 2.175 68 G HA2 -0.371 3.589 3.960 0.000 0.000 0.265 68 G HA3 -0.371 3.589 3.960 0.000 0.000 0.265 68 G C 0.120 174.953 174.900 -0.112 0.000 0.979 68 G CA 0.919 45.984 45.100 -0.059 0.000 0.663 68 G HN 0.387 nan 8.290 nan 0.000 0.533 69 K N -0.703 119.659 120.400 -0.063 0.000 2.207 69 K HA 0.699 5.019 4.320 0.000 0.000 0.255 69 K C -0.613 175.915 176.600 -0.120 0.000 0.941 69 K CA -0.792 55.519 56.287 0.040 0.000 0.825 69 K CB 1.292 33.973 32.500 0.302 0.000 1.119 69 K HN 0.055 nan 8.250 nan 0.000 0.430 70 F N 2.304 122.337 119.950 0.139 0.000 2.470 70 F HA 0.580 5.107 4.527 0.000 0.000 0.329 70 F C -0.236 175.588 175.800 0.040 0.000 1.072 70 F CA -0.632 57.315 58.000 -0.088 0.000 0.989 70 F CB 1.070 40.004 39.000 -0.111 0.000 1.193 70 F HN 0.403 nan 8.300 nan 0.000 0.481 71 F N 0.014 120.099 119.950 0.226 0.000 2.672 71 F HA 0.601 5.128 4.527 0.000 0.000 0.311 71 F C -1.856 173.964 175.800 0.033 0.000 1.113 71 F CA -1.517 56.497 58.000 0.024 0.000 0.996 71 F CB 0.162 38.985 39.000 -0.294 0.000 1.286 71 F HN 0.131 nan 8.300 nan 0.000 0.441 72 L N 2.879 124.231 121.223 0.214 0.000 2.452 72 L HA 0.477 4.817 4.340 0.000 0.000 0.267 72 L C -0.280 176.798 176.870 0.346 0.000 1.188 72 L CA 0.067 55.033 54.840 0.210 0.000 0.821 72 L CB 0.714 42.877 42.059 0.173 0.000 1.102 72 L HN 0.691 nan 8.230 nan 0.000 0.470 73 I N 0.536 121.280 120.570 0.290 0.000 2.608 73 I HA 0.409 4.579 4.170 0.000 0.000 0.295 73 I C 0.035 176.154 176.117 0.002 0.000 1.049 73 I CA -0.191 61.238 61.300 0.216 0.000 1.063 73 I CB 1.926 40.037 38.000 0.185 0.000 1.248 73 I HN 0.712 nan 8.210 nan 0.000 0.424 74 S N 3.917 119.462 115.700 -0.258 0.000 2.589 74 S HA 0.143 4.613 4.470 0.000 0.000 0.265 74 S C 0.666 175.091 174.600 -0.292 0.000 1.342 74 S CA -0.267 57.543 58.200 -0.649 0.000 1.005 74 S CB 0.538 63.312 63.200 -0.711 0.000 0.909 74 S HN 0.634 nan 8.310 nan 0.000 0.555 75 D N 1.446 121.683 120.400 -0.271 0.000 2.182 75 D HA -0.129 4.511 4.640 0.000 0.000 0.201 75 D C 1.573 177.810 176.300 -0.106 0.000 0.986 75 D CA 1.546 55.460 54.000 -0.143 0.000 0.847 75 D CB -0.475 40.255 40.800 -0.117 0.000 0.942 75 D HN 0.823 nan 8.370 nan 0.000 0.467 76 N N 0.071 118.698 118.700 -0.122 0.000 2.398 76 N HA -0.099 4.641 4.740 0.000 0.000 0.188 76 N C 0.334 175.804 175.510 -0.067 0.000 1.122 76 N CA 0.425 53.426 53.050 -0.082 0.000 0.866 76 N CB -0.194 38.247 38.487 -0.076 0.000 0.970 76 N HN -0.071 nan 8.380 nan 0.000 0.462 77 N N -0.735 117.921 118.700 -0.073 0.000 2.909 77 N HA -0.216 4.524 4.740 0.000 0.000 0.242 77 N C 0.651 176.133 175.510 -0.047 0.000 0.975 77 N CA 1.187 54.212 53.050 -0.043 0.000 0.921 77 N CB -1.164 37.308 38.487 -0.025 0.000 1.112 77 N HN 0.530 nan 8.380 nan 0.000 0.581 78 R N -0.366 120.094 120.500 -0.065 0.000 2.105 78 R HA 0.146 4.487 4.340 0.000 0.000 0.214 78 R C -0.648 175.614 176.300 -0.064 0.000 1.091 78 R CA 0.761 56.825 56.100 -0.060 0.000 1.007 78 R CB 0.276 30.545 30.300 -0.052 0.000 0.912 78 R HN 0.210 nan 8.270 nan 0.000 0.450 79 D N 1.296 121.667 120.400 -0.049 0.000 2.193 79 D HA 0.182 4.822 4.640 0.000 0.000 0.244 79 D C -0.820 175.534 176.300 0.091 0.000 1.064 79 D CA -0.099 53.918 54.000 0.027 0.000 0.845 79 D CB 1.990 42.866 40.800 0.126 0.000 1.148 79 D HN -0.014 nan 8.370 nan 0.000 0.464 80 K N 1.177 121.530 120.400 -0.079 0.000 2.138 80 K HA 0.485 4.805 4.320 0.000 0.000 0.263 80 K C -0.702 175.758 176.600 -0.234 0.000 0.965 80 K CA -0.959 55.160 56.287 -0.280 0.000 0.868 80 K CB 1.955 33.885 32.500 -0.950 0.000 1.083 80 K HN 0.133 nan 8.250 nan 0.000 0.443 81 L N 3.884 125.009 121.223 -0.163 0.000 2.353 81 L HA 0.324 4.664 4.340 0.000 0.000 0.270 81 L C -1.483 175.357 176.870 -0.050 0.000 1.003 81 L CA -0.408 54.331 54.840 -0.168 0.000 0.862 81 L CB 0.257 42.153 42.059 -0.273 0.000 1.221 81 L HN 0.465 nan 8.230 nan 0.000 0.430 82 Y N 4.054 124.417 120.300 0.106 0.000 2.511 82 Y HA 0.444 4.994 4.550 0.000 0.000 0.332 82 Y C 0.734 176.708 175.900 0.124 0.000 1.177 82 Y CA 0.423 58.629 58.100 0.177 0.000 1.422 82 Y CB 0.884 39.419 38.460 0.126 0.000 1.271 82 Y HN 0.510 nan 8.280 nan 0.000 0.550 83 V N 0.214 120.308 119.914 0.299 0.000 3.130 83 V HA 0.611 4.732 4.120 0.000 0.000 0.310 83 V C -1.034 175.158 176.094 0.163 0.000 1.158 83 V CA -1.207 61.195 62.300 0.171 0.000 1.029 83 V CB 2.387 34.254 31.823 0.073 0.000 1.057 83 V HN 0.689 nan 8.190 nan 0.000 0.436 84 N N 1.309 120.075 118.700 0.110 0.000 2.405 84 N HA 0.671 5.411 4.740 0.000 0.000 0.299 84 N C -1.165 174.320 175.510 -0.041 0.000 1.075 84 N CA -0.315 52.772 53.050 0.061 0.000 0.884 84 N CB 2.230 40.761 38.487 0.072 0.000 1.194 84 N HN 0.760 nan 8.380 nan 0.000 0.491 85 I N 1.629 122.032 120.570 -0.279 0.000 2.362 85 I HA 0.399 4.569 4.170 0.000 0.000 0.289 85 I C 0.160 175.948 176.117 -0.547 0.000 0.994 85 I CA -0.531 60.418 61.300 -0.585 0.000 1.158 85 I CB 1.456 38.737 38.000 -1.197 0.000 1.315 85 I HN 0.233 nan 8.210 nan 0.000 0.451 86 R N 8.628 128.974 120.500 -0.256 0.000 2.548 86 R HA 0.472 4.812 4.340 0.000 0.000 0.280 86 R C -2.932 173.338 176.300 -0.050 0.000 1.061 86 R CA -1.459 54.591 56.100 -0.083 0.000 0.915 86 R CB 2.646 32.962 30.300 0.026 0.000 1.210 86 R HN 0.219 nan 8.270 nan 0.000 0.442 87 P HA 0.024 nan 4.420 nan 0.000 0.271 87 P C 0.499 177.880 177.300 0.135 0.000 1.216 87 P CA -0.074 63.038 63.100 0.019 0.000 0.776 87 P CB 1.392 33.068 31.700 -0.040 0.000 0.881 88 T N -1.534 113.129 114.554 0.182 0.000 2.962 88 T HA -0.160 4.190 4.350 0.000 0.000 0.270 88 T C 0.909 175.702 174.700 0.154 0.000 1.088 88 T CA 1.311 63.501 62.100 0.150 0.000 1.127 88 T CB -0.825 68.115 68.868 0.119 0.000 0.883 88 T HN 0.431 nan 8.240 nan 0.000 0.493 89 D N 0.931 121.470 120.400 0.231 0.000 2.328 89 D HA 0.005 4.645 4.640 0.000 0.000 0.226 89 D C 0.870 177.285 176.300 0.192 0.000 1.066 89 D CA -0.160 53.974 54.000 0.222 0.000 0.861 89 D CB -1.288 39.696 40.800 0.307 0.000 0.912 89 D HN 0.548 nan 8.370 nan 0.000 0.521 90 N N 0.301 119.099 118.700 0.164 0.000 2.693 90 N HA -0.243 4.497 4.740 0.000 0.000 0.249 90 N C -0.636 174.963 175.510 0.148 0.000 1.119 90 N CA 0.594 53.719 53.050 0.125 0.000 0.717 90 N CB -0.982 37.553 38.487 0.079 0.000 1.071 90 N HN 0.441 nan 8.380 nan 0.000 0.555 91 S N -0.525 115.306 115.700 0.220 0.000 2.580 91 S HA 0.499 4.969 4.470 0.000 0.000 0.266 91 S C 0.519 175.231 174.600 0.187 0.000 1.354 91 S CA -0.095 58.209 58.200 0.173 0.000 1.008 91 S CB 1.687 64.991 63.200 0.174 0.000 0.898 91 S HN 0.485 nan 8.310 nan 0.000 0.555 92 A N 1.360 124.185 122.820 0.009 0.000 2.320 92 A HA 0.574 4.894 4.320 0.000 0.000 0.287 92 A C -0.809 176.646 177.584 -0.215 0.000 1.181 92 A CA -0.686 51.331 52.037 -0.034 0.000 0.831 92 A CB -0.327 18.616 19.000 -0.095 0.000 1.102 92 A HN 0.736 nan 8.150 nan 0.000 0.513 93 W N 0.279 121.331 121.300 -0.413 0.000 2.902 93 W HA 0.669 5.329 4.660 0.000 0.000 0.346 93 W C -0.094 175.988 176.519 -0.730 0.000 1.139 93 W CA -0.184 56.726 57.345 -0.724 0.000 1.139 93 W CB 1.813 30.556 29.460 -1.196 0.000 1.439 93 W HN 0.551 nan 8.180 nan 0.000 0.558 94 T N 0.871 114.924 114.554 -0.834 0.000 2.876 94 T HA 0.556 4.906 4.350 0.000 0.000 0.289 94 T C -0.835 173.428 174.700 -0.729 0.000 1.014 94 T CA -0.605 61.002 62.100 -0.822 0.000 0.986 94 T CB 1.629 69.801 68.868 -1.161 0.000 1.021 94 T HN 0.157 nan 8.240 nan 0.000 0.458 95 T N 2.828 117.220 114.554 -0.270 0.000 2.771 95 T HA 0.504 4.854 4.350 0.000 0.000 0.281 95 T C -0.985 173.667 174.700 -0.079 0.000 0.982 95 T CA -0.521 61.582 62.100 0.004 0.000 0.978 95 T CB 0.776 69.786 68.868 0.236 0.000 0.930 95 T HN 0.527 nan 8.240 nan 0.000 0.447 96 D N 3.376 123.746 120.400 -0.050 0.000 2.386 96 D HA 0.180 4.820 4.640 0.000 0.000 0.247 96 D C -0.061 176.229 176.300 -0.017 0.000 1.336 96 D CA -0.482 53.512 54.000 -0.009 0.000 0.976 96 D CB 0.327 41.144 40.800 0.028 0.000 1.257 96 D HN 0.488 nan 8.370 nan 0.000 0.570 97 N N 3.137 121.798 118.700 -0.065 0.000 2.688 97 N HA -0.226 4.514 4.740 0.000 0.000 0.258 97 N C 0.969 176.127 175.510 -0.587 0.000 1.016 97 N CA 2.142 55.126 53.050 -0.110 0.000 0.747 97 N CB -0.977 37.555 38.487 0.074 0.000 0.895 97 N HN 0.859 nan 8.380 nan 0.000 0.543 98 G N -2.249 105.943 108.800 -1.014 0.000 2.217 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 98 G C 0.037 174.632 174.900 -0.509 0.000 0.990 98 G CA 0.209 44.269 45.100 -1.734 0.000 0.627 98 G HN 0.797 nan 8.290 nan 0.000 0.522 99 V N 0.953 120.741 119.914 -0.210 0.000 2.427 99 V HA 0.687 4.807 4.120 0.000 0.000 0.286 99 V C -0.352 175.882 176.094 0.232 0.000 1.034 99 V CA -0.657 61.644 62.300 0.003 0.000 0.893 99 V CB 1.596 33.487 31.823 0.114 0.000 0.982 99 V HN 0.343 nan 8.190 nan 0.000 0.452 100 F N 7.620 127.613 119.950 0.073 0.000 2.382 100 F HA 0.657 5.184 4.527 0.000 0.000 0.361 100 F C -0.517 175.450 175.800 0.278 0.000 1.109 100 F CA -1.008 57.033 58.000 0.068 0.000 1.031 100 F CB 0.700 39.623 39.000 -0.128 0.000 1.234 100 F HN 0.568 nan 8.300 nan 0.000 0.445 101 Y N 3.012 123.207 120.300 -0.176 0.000 2.485 101 Y HA 0.576 5.126 4.550 0.000 0.000 0.345 101 Y C -0.755 174.743 175.900 -0.670 0.000 0.998 101 Y CA -1.723 56.233 58.100 -0.240 0.000 1.059 101 Y CB 0.911 39.193 38.460 -0.297 0.000 1.234 101 Y HN 0.487 nan 8.280 nan 0.000 0.461 102 K N 2.289 122.056 120.400 -1.054 0.000 2.368 102 K HA 0.119 4.439 4.320 0.000 0.000 0.282 102 K C 0.259 176.437 176.600 -0.703 0.000 1.035 102 K CA -0.129 55.163 56.287 -1.658 0.000 0.973 102 K CB 0.529 31.958 32.500 -1.784 0.000 0.957 102 K HN 0.871 nan 8.250 nan 0.000 0.474 103 N N 1.783 120.093 118.700 -0.651 0.000 2.205 103 N HA -0.151 4.589 4.740 0.000 0.000 0.186 103 N C -0.208 175.187 175.510 -0.190 0.000 1.015 103 N CA 1.119 53.984 53.050 -0.308 0.000 0.862 103 N CB -0.079 38.245 38.487 -0.272 0.000 0.986 103 N HN 0.584 nan 8.380 nan 0.000 0.429 104 D N -0.550 119.695 120.400 -0.259 0.000 2.269 104 D HA 0.236 4.876 4.640 0.000 0.000 0.244 104 D C -0.157 176.055 176.300 -0.147 0.000 0.992 104 D CA -0.726 53.180 54.000 -0.158 0.000 0.894 104 D CB 1.881 42.594 40.800 -0.145 0.000 1.248 104 D HN -0.102 nan 8.370 nan 0.000 0.468 105 V N -0.335 119.533 119.914 -0.077 0.000 3.319 105 V HA 0.904 5.024 4.120 0.000 0.000 0.303 105 V C 0.662 176.731 176.094 -0.040 0.000 1.094 105 V CA 0.162 62.429 62.300 -0.055 0.000 1.106 105 V CB 0.456 32.256 31.823 -0.038 0.000 1.099 105 V HN 0.862 nan 8.190 nan 0.000 0.476 106 G N 0.973 109.766 108.800 -0.012 0.000 2.348 106 G HA2 0.147 4.107 3.960 0.000 0.000 0.606 106 G HA3 0.147 4.107 3.960 0.000 0.000 0.606 106 G C -0.550 174.402 174.900 0.087 0.000 1.466 106 G CA -0.328 44.791 45.100 0.033 0.000 0.950 106 G HN 1.156 nan 8.290 nan 0.000 0.657 107 S N 0.786 116.545 115.700 0.098 0.000 4.139 107 S HA 0.259 4.729 4.470 0.000 0.000 0.215 107 S C 0.068 174.787 174.600 0.199 0.000 1.390 107 S CA -0.260 58.015 58.200 0.125 0.000 0.885 107 S CB -0.345 62.898 63.200 0.071 0.000 1.560 107 S HN 0.560 nan 8.310 nan 0.000 0.449 108 W N 2.501 123.832 121.300 0.051 0.000 2.190 108 W HA 0.497 5.157 4.660 0.000 0.000 0.330 108 W C 0.436 177.023 176.519 0.113 0.000 1.299 108 W CA 0.018 57.415 57.345 0.087 0.000 1.215 108 W CB 0.472 30.003 29.460 0.118 0.000 1.147 108 W HN 0.426 nan 8.180 nan 0.000 0.563 109 G N 2.530 111.034 108.800 -0.494 0.000 2.617 109 G HA2 0.698 4.658 3.960 0.000 0.000 0.306 109 G HA3 0.698 4.658 3.960 0.000 0.000 0.306 109 G C -0.920 173.183 174.900 -1.329 0.000 1.360 109 G CA -0.140 44.592 45.100 -0.613 0.000 0.983 109 G HN 1.030 nan 8.290 nan 0.000 0.496 110 G N 0.016 108.071 108.800 -1.242 0.000 2.430 110 G HA2 0.461 4.421 3.960 0.000 0.000 0.300 110 G HA3 0.461 4.421 3.960 0.000 0.000 0.300 110 G C -1.800 172.835 174.900 -0.443 0.000 1.330 110 G CA -0.736 43.697 45.100 -1.113 0.000 0.813 110 G HN 0.569 nan 8.290 nan 0.000 0.487 111 I N 1.168 121.664 120.570 -0.123 0.000 2.378 111 I HA 0.429 4.599 4.170 0.000 0.000 0.291 111 I C -0.343 175.850 176.117 0.126 0.000 0.992 111 I CA -0.998 60.306 61.300 0.006 0.000 1.154 111 I CB 1.388 39.385 38.000 -0.005 0.000 1.315 111 I HN 0.244 nan 8.210 nan 0.000 0.448 112 I N 5.233 125.839 120.570 0.061 0.000 2.312 112 I HA 0.322 4.492 4.170 0.000 0.000 0.290 112 I C 0.834 176.879 176.117 -0.120 0.000 1.008 112 I CA -0.156 61.121 61.300 -0.039 0.000 1.226 112 I CB 1.237 39.162 38.000 -0.124 0.000 1.371 112 I HN 0.567 nan 8.210 nan 0.000 0.468 113 G N 7.390 116.126 108.800 -0.106 0.000 2.356 113 G HA2 0.550 4.510 3.960 0.000 0.000 0.298 113 G HA3 0.550 4.510 3.960 0.000 0.000 0.298 113 G C -0.316 174.295 174.900 -0.482 0.000 1.145 113 G CA -0.388 44.531 45.100 -0.301 0.000 0.850 113 G HN 0.396 nan 8.290 nan 0.000 0.487 114 I N 2.060 122.247 120.570 -0.639 0.000 2.339 114 I HA 0.351 4.521 4.170 0.000 0.000 0.290 114 I C -0.936 174.811 176.117 -0.617 0.000 0.994 114 I CA -1.058 59.961 61.300 -0.468 0.000 1.191 114 I CB 0.678 38.501 38.000 -0.296 0.000 1.343 114 I HN 0.368 nan 8.210 nan 0.000 0.458 115 Y N 4.113 124.363 120.300 -0.083 0.000 2.462 115 Y HA 0.428 4.978 4.550 0.000 0.000 0.346 115 Y C 0.326 176.211 175.900 -0.025 0.000 0.976 115 Y CA -1.171 56.899 58.100 -0.049 0.000 1.044 115 Y CB 1.691 40.123 38.460 -0.046 0.000 1.230 115 Y HN 0.176 nan 8.280 nan 0.000 0.455 116 V N 2.282 122.273 119.914 0.128 0.000 2.557 116 V HA -0.085 4.035 4.120 0.000 0.000 0.301 116 V C -0.098 176.060 176.094 0.107 0.000 1.026 116 V CA 0.409 62.762 62.300 0.088 0.000 1.137 116 V CB 0.353 32.205 31.823 0.047 0.000 0.917 116 V HN 0.703 nan 8.190 nan 0.000 0.484 117 D N 4.348 124.821 120.400 0.121 0.000 2.485 117 D HA 0.524 5.164 4.640 0.000 0.000 0.221 117 D C 0.253 176.603 176.300 0.082 0.000 1.112 117 D CA 0.971 55.034 54.000 0.105 0.000 0.911 117 D CB 0.342 41.226 40.800 0.140 0.000 1.019 117 D HN 1.029 nan 8.370 nan 0.000 0.516 118 G N 2.940 111.768 108.800 0.046 0.000 2.785 118 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 118 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 118 G C -0.349 174.570 174.900 0.032 0.000 1.155 118 G CA -0.611 44.504 45.100 0.026 0.000 0.760 118 G HN 0.664 nan 8.290 nan 0.000 0.624 119 Q N 0.333 120.143 119.800 0.017 0.000 2.263 119 Q HA 0.370 4.710 4.340 0.000 0.000 0.289 119 Q C 0.585 176.595 176.000 0.018 0.000 1.061 119 Q CA 0.802 56.613 55.803 0.014 0.000 0.927 119 Q CB 0.176 28.918 28.738 0.006 0.000 1.154 119 Q HN 0.542 nan 8.270 nan 0.000 0.378 120 Q N 2.616 122.424 119.800 0.012 0.000 2.366 120 Q HA 0.090 4.430 4.340 0.000 0.000 0.356 120 Q C 0.101 176.092 176.000 -0.014 0.000 0.866 120 Q CA 0.126 55.934 55.803 0.008 0.000 1.109 120 Q CB 0.908 29.655 28.738 0.016 0.000 1.361 120 Q HN 0.889 nan 8.270 nan 0.000 0.404 121 T N -3.593 110.956 114.554 -0.008 0.000 3.163 121 T HA 0.007 4.357 4.350 0.000 0.000 0.260 121 T C 0.826 175.521 174.700 -0.009 0.000 1.156 121 T CA 0.684 62.777 62.100 -0.011 0.000 1.072 121 T CB -0.192 68.672 68.868 -0.006 0.000 0.937 121 T HN 0.254 nan 8.240 nan 0.000 0.528 122 N N 0.389 119.086 118.700 -0.005 0.000 2.214 122 N HA 0.112 4.852 4.740 0.000 0.000 0.214 122 N C -0.587 174.923 175.510 0.002 0.000 1.132 122 N CA -0.271 52.779 53.050 0.001 0.000 0.856 122 N CB 0.482 38.973 38.487 0.006 0.000 1.020 122 N HN 0.215 nan 8.380 nan 0.000 0.509 123 T N 2.970 117.513 114.554 -0.018 0.000 2.871 123 T HA 0.064 4.414 4.350 0.000 0.000 0.296 123 T C -2.378 172.337 174.700 0.025 0.000 0.998 123 T CA -0.596 61.487 62.100 -0.029 0.000 1.162 123 T CB 0.743 69.524 68.868 -0.145 0.000 0.947 123 T HN 0.018 nan 8.240 nan 0.000 0.536 124 P HA 0.229 nan 4.420 nan 0.000 0.271 124 P C -2.449 174.956 177.300 0.175 0.000 1.216 124 P CA -1.445 61.720 63.100 0.109 0.000 0.776 124 P CB -0.265 31.500 31.700 0.108 0.000 0.881 125 P HA 0.302 nan 4.420 nan 0.000 0.266 125 P C 0.236 177.624 177.300 0.147 0.000 1.195 125 P CA 0.762 63.940 63.100 0.130 0.000 0.768 125 P CB 0.384 32.124 31.700 0.065 0.000 0.838 126 G N 1.773 110.689 108.800 0.193 0.000 2.315 126 G HA2 0.157 4.117 3.960 0.000 0.000 0.294 126 G HA3 0.157 4.117 3.960 0.000 0.000 0.294 126 G C -1.826 173.096 174.900 0.037 0.000 1.300 126 G CA -0.701 44.410 45.100 0.017 0.000 0.843 126 G HN 0.369 nan 8.290 nan 0.000 0.527 127 N N 0.157 118.769 118.700 -0.146 0.000 2.425 127 N HA 0.525 5.265 4.740 0.000 0.000 0.268 127 N C -1.480 173.901 175.510 -0.215 0.000 0.991 127 N CA -0.013 53.001 53.050 -0.059 0.000 0.931 127 N CB 1.503 39.957 38.487 -0.054 0.000 1.130 127 N HN 0.406 nan 8.380 nan 0.000 0.493 128 Y N 0.185 120.482 120.300 -0.004 0.000 2.429 128 Y HA 0.416 4.966 4.550 0.000 0.000 0.342 128 Y C 0.505 176.405 175.900 0.000 0.000 1.004 128 Y CA -0.515 57.585 58.100 0.000 0.000 1.075 128 Y CB 2.088 40.547 38.460 -0.001 0.000 1.214 128 Y HN 0.239 nan 8.280 nan 0.000 0.455 129 T N 4.026 118.660 114.554 0.134 0.000 2.893 129 T HA 0.549 4.899 4.350 0.000 0.000 0.293 129 T C -1.824 172.919 174.700 0.073 0.000 1.027 129 T CA -0.640 61.506 62.100 0.076 0.000 0.988 129 T CB 1.699 70.588 68.868 0.035 0.000 1.043 129 T HN 0.393 nan 8.240 nan 0.000 0.461 130 L N 2.343 123.589 121.223 0.037 0.000 2.406 130 L HA 0.717 5.057 4.340 0.000 0.000 0.272 130 L C -0.851 176.017 176.870 -0.003 0.000 0.980 130 L CA -0.003 54.845 54.840 0.013 0.000 0.831 130 L CB 1.921 43.968 42.059 -0.020 0.000 1.253 130 L HN 0.662 nan 8.230 nan 0.000 0.406 131 T N 6.409 120.968 114.554 0.008 0.000 2.779 131 T HA 0.660 5.010 4.350 0.000 0.000 0.280 131 T C -0.522 174.183 174.700 0.007 0.000 0.987 131 T CA -0.235 61.873 62.100 0.013 0.000 0.966 131 T CB 0.884 69.770 68.868 0.031 0.000 0.933 131 T HN 0.467 nan 8.240 nan 0.000 0.442 132 L N 2.979 124.202 121.223 -0.001 0.000 2.356 132 L HA 0.530 4.870 4.340 0.000 0.000 0.277 132 L C 0.088 176.987 176.870 0.049 0.000 0.996 132 L CA -0.766 54.071 54.840 -0.005 0.000 0.822 132 L CB 2.061 44.090 42.059 -0.049 0.000 1.256 132 L HN 0.561 nan 8.230 nan 0.000 0.413 133 T N 1.464 116.063 114.554 0.075 0.000 2.794 133 T HA 0.457 4.808 4.350 0.000 0.000 0.280 133 T C 0.390 175.261 174.700 0.285 0.000 0.987 133 T CA -0.522 61.676 62.100 0.163 0.000 0.993 133 T CB 1.676 70.659 68.868 0.192 0.000 0.939 133 T HN 0.696 nan 8.240 nan 0.000 0.449 134 G N 0.985 109.952 108.800 0.277 0.000 2.467 134 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 134 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 134 G C 0.197 175.314 174.900 0.362 0.000 1.227 134 G CA 0.022 45.319 45.100 0.328 0.000 0.835 134 G HN 1.012 nan 8.290 nan 0.000 0.556 135 G N -0.016 108.999 108.800 0.359 0.000 2.450 135 G HA2 0.615 4.575 3.960 0.000 0.000 0.273 135 G HA3 0.615 4.575 3.960 0.000 0.000 0.273 135 G C -1.543 173.420 174.900 0.106 0.000 1.221 135 G CA -0.201 44.871 45.100 -0.047 0.000 0.900 135 G HN 1.348 nan 8.290 nan 0.000 0.483 136 Y N -2.059 118.127 120.300 -0.189 0.000 2.588 136 Y HA 0.796 5.346 4.550 0.000 0.000 0.343 136 Y C -1.023 174.908 175.900 0.052 0.000 1.065 136 Y CA -2.092 56.017 58.100 0.016 0.000 1.038 136 Y CB 1.842 40.291 38.460 -0.018 0.000 1.297 136 Y HN 0.723 nan 8.280 nan 0.000 0.467 137 W N 3.240 124.615 121.300 0.124 0.000 2.469 137 W HA 0.803 5.463 4.660 0.000 0.000 0.320 137 W C -1.436 175.073 176.519 -0.017 0.000 1.086 137 W CA -0.637 56.670 57.345 -0.063 0.000 1.211 137 W CB 1.916 31.146 29.460 -0.384 0.000 1.298 137 W HN 1.014 nan 8.180 nan 0.000 0.525 138 A N 0.000 122.514 122.820 -0.510 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.848 52.037 -0.316 0.000 0.836 138 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486