REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ut1_1_B 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 0.000 174.276 174.900 -1.040 0.000 0.946 0 G CA 0.000 44.651 45.100 -0.748 0.000 0.502 1 S N -1.130 113.761 115.700 -1.348 0.000 2.550 1 S HA 0.744 5.214 4.470 0.000 0.000 0.270 1 S C -1.392 172.862 174.600 -0.576 0.000 1.145 1 S CA -0.780 56.953 58.200 -0.778 0.000 0.852 1 S CB 1.854 64.839 63.200 -0.358 0.000 1.119 1 S HN 1.507 nan 8.310 nan 0.000 0.465 2 F N 2.061 121.866 119.950 -0.242 0.000 2.410 2 F HA 0.583 5.110 4.527 0.000 0.000 0.348 2 F C 0.012 175.698 175.800 -0.191 0.000 1.106 2 F CA 0.070 58.040 58.000 -0.050 0.000 1.163 2 F CB 1.311 40.390 39.000 0.132 0.000 1.129 2 F HN 0.670 nan 8.300 nan 0.000 0.516 3 T N 7.910 121.864 114.554 -0.999 0.000 2.770 3 T HA 0.298 4.648 4.350 0.000 0.000 0.297 3 T C -2.626 171.275 174.700 -1.331 0.000 0.997 3 T CA -1.391 60.107 62.100 -1.004 0.000 0.949 3 T CB 1.084 69.238 68.868 -1.190 0.000 0.941 3 T HN 0.318 nan 8.240 nan 0.000 0.457 4 P HA 0.237 nan 4.420 nan 0.000 0.266 4 P C -0.473 176.646 177.300 -0.301 0.000 1.215 4 P CA -0.002 62.841 63.100 -0.427 0.000 0.763 4 P CB 0.486 32.181 31.700 -0.008 0.000 0.806 5 S N 2.531 118.119 115.700 -0.187 0.000 2.548 5 S HA 0.604 5.074 4.470 0.000 0.000 0.168 5 S C -0.435 174.201 174.600 0.059 0.000 1.068 5 S CA 0.166 58.340 58.200 -0.045 0.000 1.129 5 S CB -0.605 62.591 63.200 -0.006 0.000 1.435 5 S HN 0.718 nan 8.310 nan 0.000 0.410 6 G N 1.793 110.638 108.800 0.075 0.000 2.344 6 G HA2 0.421 4.381 3.960 0.000 0.000 0.282 6 G HA3 0.421 4.381 3.960 0.000 0.000 0.282 6 G C -0.537 174.420 174.900 0.095 0.000 1.281 6 G CA 0.173 45.336 45.100 0.104 0.000 0.877 6 G HN 1.069 nan 8.290 nan 0.000 0.494 7 T N -2.456 112.158 114.554 0.100 0.000 2.919 7 T HA 0.773 5.123 4.350 0.000 0.000 0.282 7 T C -0.343 174.410 174.700 0.088 0.000 1.020 7 T CA -0.315 61.833 62.100 0.080 0.000 0.994 7 T CB 1.854 70.759 68.868 0.062 0.000 1.180 7 T HN 0.721 nan 8.240 nan 0.000 0.566 8 T N 0.549 115.142 114.554 0.065 0.000 2.807 8 T HA 0.674 5.024 4.350 0.000 0.000 0.279 8 T C 0.102 174.823 174.700 0.036 0.000 0.993 8 T CA -0.690 61.443 62.100 0.055 0.000 0.970 8 T CB 1.190 70.086 68.868 0.047 0.000 0.950 8 T HN 0.999 nan 8.240 nan 0.000 0.441 9 G N 0.903 109.719 108.800 0.026 0.000 2.372 9 G HA2 0.535 4.495 3.960 0.000 0.000 0.323 9 G HA3 0.535 4.495 3.960 0.000 0.000 0.323 9 G C -0.650 174.245 174.900 -0.008 0.000 1.152 9 G CA -0.418 44.686 45.100 0.008 0.000 0.906 9 G HN 0.634 nan 8.290 nan 0.000 0.460 10 T N 1.037 115.585 114.554 -0.010 0.000 2.791 10 T HA 0.542 4.892 4.350 0.000 0.000 0.288 10 T C -0.096 174.592 174.700 -0.021 0.000 0.999 10 T CA -0.304 61.788 62.100 -0.013 0.000 0.952 10 T CB 0.576 69.442 68.868 -0.003 0.000 0.938 10 T HN 0.320 nan 8.240 nan 0.000 0.444 11 T N 6.658 121.194 114.554 -0.030 0.000 2.744 11 T HA 0.450 4.800 4.350 0.000 0.000 0.291 11 T C -0.240 174.454 174.700 -0.010 0.000 0.957 11 T CA -0.513 61.565 62.100 -0.036 0.000 1.002 11 T CB 0.614 69.442 68.868 -0.067 0.000 0.919 11 T HN 0.515 nan 8.240 nan 0.000 0.468 12 K N 2.291 122.689 120.400 -0.002 0.000 2.267 12 K HA 0.782 5.102 4.320 0.000 0.000 0.246 12 K C -1.309 175.309 176.600 0.030 0.000 0.954 12 K CA -1.046 55.255 56.287 0.023 0.000 0.824 12 K CB 2.160 34.671 32.500 0.018 0.000 1.167 12 K HN 0.284 nan 8.250 nan 0.000 0.431 13 L N 0.376 121.642 121.223 0.071 0.000 2.526 13 L HA 0.357 4.697 4.340 0.000 0.000 0.263 13 L C -1.410 175.536 176.870 0.127 0.000 0.943 13 L CA 0.022 54.902 54.840 0.067 0.000 0.859 13 L CB 2.499 44.578 42.059 0.035 0.000 1.313 13 L HN 0.549 nan 8.230 nan 0.000 0.406 14 T N 4.091 118.698 114.554 0.088 0.000 2.767 14 T HA 0.612 4.962 4.350 0.000 0.000 0.288 14 T C -0.506 174.250 174.700 0.094 0.000 0.963 14 T CA -0.275 61.891 62.100 0.110 0.000 1.019 14 T CB 1.198 70.103 68.868 0.061 0.000 0.923 14 T HN 0.386 nan 8.240 nan 0.000 0.468 15 V N 4.599 124.599 119.914 0.143 0.000 2.427 15 V HA 0.680 4.800 4.120 0.000 0.000 0.286 15 V C 0.709 176.847 176.094 0.074 0.000 1.034 15 V CA -0.596 61.748 62.300 0.073 0.000 0.893 15 V CB 1.530 33.374 31.823 0.035 0.000 0.982 15 V HN 1.108 nan 8.190 nan 0.000 0.452 16 T N 1.426 116.003 114.554 0.038 0.000 2.864 16 T HA 0.616 4.966 4.350 0.000 0.000 0.289 16 T C -0.473 174.239 174.700 0.020 0.000 1.082 16 T CA -0.887 61.232 62.100 0.032 0.000 1.009 16 T CB 2.211 71.093 68.868 0.023 0.000 1.234 16 T HN 0.469 nan 8.240 nan 0.000 0.526 17 E N 0.471 120.682 120.200 0.018 0.000 2.359 17 E HA 0.261 4.611 4.350 0.000 0.000 0.255 17 E C 1.095 177.700 176.600 0.008 0.000 1.191 17 E CA -0.696 55.711 56.400 0.011 0.000 0.952 17 E CB 0.934 30.640 29.700 0.011 0.000 1.152 17 E HN 0.787 nan 8.360 nan 0.000 0.496 18 K N 0.154 120.557 120.400 0.005 0.000 2.063 18 K HA -0.120 4.200 4.320 0.000 0.000 0.208 18 K C 0.881 177.484 176.600 0.004 0.000 1.048 18 K CA 0.892 57.181 56.287 0.004 0.000 0.928 18 K CB -0.068 32.433 32.500 0.002 0.000 0.713 18 K HN 0.443 nan 8.250 nan 0.000 0.442 19 C N 2.619 121.922 119.300 0.005 0.000 2.416 19 C HA 0.238 4.698 4.460 0.000 0.000 0.355 19 C C -0.423 174.571 174.990 0.007 0.000 1.211 19 C CA -0.532 58.489 59.018 0.005 0.000 1.699 19 C CB -0.779 26.963 27.740 0.005 0.000 2.310 19 C HN 0.425 nan 8.230 nan 0.000 0.539 20 Q N 4.712 124.515 119.800 0.006 0.000 2.325 20 Q HA 0.598 4.938 4.340 0.000 0.000 0.270 20 Q C -1.510 174.494 176.000 0.007 0.000 1.020 20 Q CA -0.478 55.330 55.803 0.008 0.000 0.785 20 Q CB 1.751 30.493 28.738 0.007 0.000 1.259 20 Q HN 0.697 nan 8.270 nan 0.000 0.452 21 V N 5.505 125.424 119.914 0.008 0.000 2.293 21 V HA 0.396 4.516 4.120 0.000 0.000 0.275 21 V C -0.126 175.972 176.094 0.007 0.000 1.021 21 V CA -0.660 61.643 62.300 0.006 0.000 0.815 21 V CB 0.992 32.818 31.823 0.005 0.000 1.025 21 V HN 0.718 nan 8.190 nan 0.000 0.448 22 R N 3.257 123.760 120.500 0.006 0.000 2.347 22 R HA 0.516 4.856 4.340 0.000 0.000 0.304 22 R C -0.921 175.382 176.300 0.004 0.000 1.072 22 R CA -0.299 55.804 56.100 0.006 0.000 0.980 22 R CB 1.521 31.824 30.300 0.005 0.000 0.986 22 R HN 0.452 nan 8.270 nan 0.000 0.448 23 V N 2.756 122.673 119.914 0.004 0.000 2.407 23 V HA 0.521 4.641 4.120 0.000 0.000 0.291 23 V C 0.716 176.812 176.094 0.003 0.000 1.018 23 V CA -0.037 62.265 62.300 0.003 0.000 0.842 23 V CB 1.172 32.996 31.823 0.003 0.000 0.996 23 V HN 1.125 nan 8.190 nan 0.000 0.426 24 G N 5.082 113.884 108.800 0.002 0.000 2.584 24 G HA2 -0.155 3.805 3.960 0.000 0.000 0.229 24 G HA3 -0.155 3.805 3.960 0.000 0.000 0.229 24 G C -0.624 174.277 174.900 0.002 0.000 1.320 24 G CA -0.320 44.781 45.100 0.002 0.000 0.891 24 G HN 0.664 nan 8.290 nan 0.000 0.573 25 D N 0.345 120.746 120.400 0.001 0.000 2.400 25 D HA 0.392 5.032 4.640 0.000 0.000 0.238 25 D C 1.182 177.483 176.300 0.002 0.000 1.157 25 D CA -0.001 54.000 54.000 0.001 0.000 0.889 25 D CB 0.402 41.202 40.800 0.001 0.000 1.199 25 D HN 0.555 nan 8.370 nan 0.000 0.436 26 L N 1.513 122.737 121.223 0.001 0.000 2.499 26 L HA 0.138 4.478 4.340 0.000 0.000 0.273 26 L C 1.054 177.925 176.870 0.001 0.000 1.195 26 L CA 0.457 55.297 54.840 0.001 0.000 0.882 26 L CB 0.010 42.069 42.059 0.000 0.000 1.133 26 L HN 0.518 nan 8.230 nan 0.000 0.483 27 T N -0.570 113.986 114.554 0.002 0.000 2.865 27 T HA 0.491 4.841 4.350 0.000 0.000 0.294 27 T C -0.390 174.312 174.700 0.003 0.000 1.119 27 T CA -0.917 61.185 62.100 0.003 0.000 1.007 27 T CB 1.510 70.381 68.868 0.006 0.000 1.225 27 T HN 0.076 nan 8.240 nan 0.000 0.515 28 V N 1.600 121.516 119.914 0.002 0.000 2.421 28 V HA 0.552 4.672 4.120 0.000 0.000 0.271 28 V C 0.619 176.719 176.094 0.009 0.000 1.031 28 V CA 0.090 62.391 62.300 0.001 0.000 1.032 28 V CB -0.640 31.180 31.823 -0.006 0.000 1.009 28 V HN 1.224 nan 8.190 nan 0.000 0.477 29 A N 6.112 128.936 122.820 0.007 0.000 2.449 29 A HA 0.862 5.182 4.320 0.000 0.000 0.302 29 A C -0.569 177.018 177.584 0.004 0.000 1.048 29 A CA -0.896 51.148 52.037 0.012 0.000 0.708 29 A CB 1.728 20.737 19.000 0.015 0.000 1.274 29 A HN 0.715 nan 8.150 nan 0.000 0.410 30 K N 0.530 120.932 120.400 0.002 0.000 2.435 30 K HA 0.632 4.952 4.320 0.000 0.000 0.251 30 K C -0.224 176.374 176.600 -0.004 0.000 0.954 30 K CA -0.617 55.666 56.287 -0.006 0.000 0.820 30 K CB 2.236 34.725 32.500 -0.019 0.000 1.292 30 K HN 0.872 nan 8.250 nan 0.000 0.436 31 T N -1.501 113.050 114.554 -0.005 0.000 2.868 31 T HA 0.113 4.463 4.350 0.000 0.000 0.292 31 T C 1.176 175.868 174.700 -0.014 0.000 1.028 31 T CA -0.505 61.593 62.100 -0.004 0.000 1.059 31 T CB 0.850 69.717 68.868 -0.002 0.000 0.991 31 T HN 0.757 nan 8.240 nan 0.000 0.531 32 R N 1.062 121.554 120.500 -0.013 0.000 2.189 32 R HA 0.041 4.381 4.340 0.000 0.000 0.223 32 R C 2.235 178.522 176.300 -0.021 0.000 1.092 32 R CA 1.209 57.293 56.100 -0.026 0.000 0.989 32 R CB -1.093 29.196 30.300 -0.019 0.000 0.876 32 R HN 0.734 nan 8.270 nan 0.000 0.457 33 G N 1.047 109.839 108.800 -0.012 0.000 2.471 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 33 G C 1.240 176.134 174.900 -0.010 0.000 1.125 33 G CA 0.088 45.182 45.100 -0.009 0.000 0.775 33 G HN 0.391 nan 8.290 nan 0.000 0.548 34 Q N -0.537 119.256 119.800 -0.012 0.000 2.444 34 Q HA 0.237 4.577 4.340 0.000 0.000 0.206 34 Q C 0.872 176.864 176.000 -0.013 0.000 0.948 34 Q CA -0.105 55.691 55.803 -0.010 0.000 0.946 34 Q CB 0.115 28.847 28.738 -0.010 0.000 1.027 34 Q HN 0.405 nan 8.270 nan 0.000 0.513 35 L N 2.444 123.654 121.223 -0.022 0.000 2.727 35 L HA 0.116 4.456 4.340 0.000 0.000 0.237 35 L C 0.573 177.436 176.870 -0.011 0.000 1.370 35 L CA -0.375 54.449 54.840 -0.027 0.000 1.248 35 L CB -0.835 41.191 42.059 -0.055 0.000 1.556 35 L HN 0.100 nan 8.230 nan 0.000 0.420 36 T N -4.430 110.123 114.554 -0.002 0.000 2.874 36 T HA 0.180 4.530 4.350 0.000 0.000 0.281 36 T C 0.031 174.738 174.700 0.012 0.000 0.994 36 T CA -0.889 61.213 62.100 0.003 0.000 1.015 36 T CB 1.719 70.588 68.868 0.002 0.000 1.028 36 T HN 0.152 nan 8.240 nan 0.000 0.523 37 D N 0.508 120.913 120.400 0.008 0.000 2.488 37 D HA 0.323 4.963 4.640 0.000 0.000 0.238 37 D C 1.254 177.563 176.300 0.016 0.000 1.138 37 D CA 1.389 55.395 54.000 0.011 0.000 0.873 37 D CB -0.035 40.763 40.800 -0.003 0.000 1.183 37 D HN 1.123 nan 8.370 nan 0.000 0.458 38 A N 2.057 124.896 122.820 0.031 0.000 3.132 38 A HA -0.163 4.157 4.320 0.000 0.000 0.266 38 A C 0.895 178.550 177.584 0.118 0.000 1.216 38 A CA 1.109 53.167 52.037 0.036 0.000 0.985 38 A CB -2.318 16.646 19.000 -0.060 0.000 1.102 38 A HN 1.193 nan 8.150 nan 0.000 0.833 39 A N -0.147 122.730 122.820 0.096 0.000 2.511 39 A HA 0.522 4.842 4.320 0.000 0.000 0.242 39 A C -1.934 175.731 177.584 0.135 0.000 1.069 39 A CA -0.301 51.791 52.037 0.092 0.000 0.763 39 A CB -0.193 18.830 19.000 0.038 0.000 1.001 39 A HN 0.339 nan 8.150 nan 0.000 0.498 40 P HA 0.291 nan 4.420 nan 0.000 0.282 40 P C 0.393 177.644 177.300 -0.082 0.000 1.262 40 P CA -0.215 62.888 63.100 0.005 0.000 0.773 40 P CB 0.766 32.482 31.700 0.027 0.000 0.879 41 I N 1.345 121.817 120.570 -0.164 0.000 2.429 41 I HA 0.231 4.401 4.170 0.000 0.000 0.247 41 I C 1.192 177.226 176.117 -0.137 0.000 1.099 41 I CA 0.970 62.196 61.300 -0.124 0.000 1.422 41 I CB -0.143 37.785 38.000 -0.120 0.000 1.112 41 I HN 0.498 nan 8.210 nan 0.000 0.430 42 G N 0.448 109.120 108.800 -0.213 0.000 2.328 42 G HA2 0.314 4.274 3.960 0.000 0.000 0.295 42 G HA3 0.314 4.274 3.960 0.000 0.000 0.295 42 G C -3.161 171.605 174.900 -0.223 0.000 1.413 42 G CA -0.601 44.395 45.100 -0.173 0.000 0.817 42 G HN -0.239 nan 8.290 nan 0.000 0.546 43 P HA 0.669 nan 4.420 nan 0.000 0.285 43 P C -0.928 176.310 177.300 -0.104 0.000 1.269 43 P CA -0.730 62.288 63.100 -0.136 0.000 0.844 43 P CB 2.337 33.988 31.700 -0.081 0.000 1.094 44 V N 1.204 121.065 119.914 -0.089 0.000 2.482 44 V HA 0.300 4.420 4.120 0.000 0.000 0.295 44 V C 0.496 176.581 176.094 -0.015 0.000 1.026 44 V CA -0.534 61.732 62.300 -0.056 0.000 0.856 44 V CB 1.499 33.278 31.823 -0.073 0.000 1.001 44 V HN 0.737 nan 8.190 nan 0.000 0.424 45 T N 2.342 116.890 114.554 -0.009 0.000 2.897 45 T HA 0.731 5.081 4.350 0.000 0.000 0.294 45 T C -0.453 174.268 174.700 0.034 0.000 1.004 45 T CA -0.549 61.548 62.100 -0.005 0.000 1.106 45 T CB 1.641 70.496 68.868 -0.022 0.000 0.949 45 T HN 0.353 nan 8.240 nan 0.000 0.520 46 V N 2.747 122.683 119.914 0.037 0.000 2.638 46 V HA 0.626 4.746 4.120 0.000 0.000 0.306 46 V C -0.812 175.301 176.094 0.032 0.000 1.052 46 V CA -0.786 61.590 62.300 0.126 0.000 0.885 46 V CB 1.889 33.946 31.823 0.391 0.000 0.999 46 V HN 1.004 nan 8.190 nan 0.000 0.424 47 Q N 3.093 122.940 119.800 0.078 0.000 2.295 47 Q HA 0.752 5.092 4.340 0.000 0.000 0.259 47 Q C -0.792 175.272 176.000 0.107 0.000 0.966 47 Q CA -0.059 55.769 55.803 0.041 0.000 0.763 47 Q CB 1.874 30.610 28.738 -0.002 0.000 1.283 47 Q HN 1.048 nan 8.270 nan 0.000 0.445 48 A N 3.728 126.634 122.820 0.144 0.000 2.303 48 A HA 0.868 5.188 4.320 0.000 0.000 0.317 48 A C -1.270 176.370 177.584 0.094 0.000 1.149 48 A CA -0.357 51.773 52.037 0.155 0.000 0.822 48 A CB 0.624 19.756 19.000 0.220 0.000 1.131 48 A HN 0.647 nan 8.150 nan 0.000 0.493 49 L N 0.466 121.736 121.223 0.078 0.000 2.445 49 L HA 0.677 5.017 4.340 0.000 0.000 0.262 49 L C 0.930 177.822 176.870 0.036 0.000 0.974 49 L CA 0.503 55.372 54.840 0.047 0.000 0.822 49 L CB 2.134 44.215 42.059 0.037 0.000 1.339 49 L HN 1.364 nan 8.230 nan 0.000 0.409 50 G N 0.810 109.619 108.800 0.016 0.000 2.148 50 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 50 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 50 G C 0.332 175.211 174.900 -0.035 0.000 0.981 50 G CA 0.242 45.337 45.100 -0.007 0.000 0.670 50 G HN 0.655 nan 8.290 nan 0.000 0.528 51 C N 0.755 120.045 119.300 -0.018 0.000 2.548 51 C HA 0.355 4.815 4.460 0.000 0.000 0.297 51 C C 1.669 176.635 174.990 -0.039 0.000 1.422 51 C CA -0.283 58.705 59.018 -0.049 0.000 1.785 51 C CB -0.442 27.303 27.740 0.008 0.000 2.593 51 C HN 0.427 nan 8.230 nan 0.000 0.545 52 D N 1.998 122.377 120.400 -0.035 0.000 2.218 52 D HA -0.061 4.579 4.640 0.000 0.000 0.204 52 D C 1.860 178.134 176.300 -0.043 0.000 0.976 52 D CA 1.301 55.286 54.000 -0.024 0.000 0.853 52 D CB 0.092 40.881 40.800 -0.019 0.000 0.939 52 D HN 0.568 nan 8.370 nan 0.000 0.481 53 A N -0.248 122.527 122.820 -0.074 0.000 2.465 53 A HA 0.195 4.515 4.320 0.000 0.000 0.255 53 A C 0.496 178.008 177.584 -0.121 0.000 1.274 53 A CA -0.195 51.791 52.037 -0.086 0.000 0.920 53 A CB 0.406 19.353 19.000 -0.089 0.000 1.033 53 A HN -0.120 nan 8.150 nan 0.000 0.516 54 R N -0.028 120.392 120.500 -0.134 0.000 2.854 54 R HA 0.449 4.789 4.340 0.000 0.000 0.271 54 R C -1.029 175.242 176.300 -0.048 0.000 0.994 54 R CA -0.506 55.497 56.100 -0.162 0.000 0.945 54 R CB 0.799 30.869 30.300 -0.384 0.000 1.194 54 R HN 0.362 nan 8.270 nan 0.000 0.476 55 Q N 1.102 120.916 119.800 0.024 0.000 2.349 55 Q HA 0.268 4.608 4.340 0.000 0.000 0.254 55 Q C -0.196 175.876 176.000 0.121 0.000 0.980 55 Q CA -0.522 55.309 55.803 0.047 0.000 0.924 55 Q CB 1.699 30.500 28.738 0.105 0.000 1.209 55 Q HN 0.223 nan 8.270 nan 0.000 0.445 56 V N 2.283 122.225 119.914 0.046 0.000 2.694 56 V HA 0.238 4.358 4.120 0.000 0.000 0.306 56 V C 0.225 176.443 176.094 0.206 0.000 1.054 56 V CA 0.422 62.816 62.300 0.157 0.000 1.161 56 V CB 0.593 32.520 31.823 0.174 0.000 0.916 56 V HN 0.856 nan 8.190 nan 0.000 0.490 57 A N 6.244 129.319 122.820 0.424 0.000 2.556 57 A HA 0.877 5.197 4.320 0.000 0.000 0.294 57 A C -1.548 176.397 177.584 0.602 0.000 1.091 57 A CA -0.638 51.734 52.037 0.559 0.000 0.704 57 A CB 1.666 21.083 19.000 0.695 0.000 1.300 57 A HN 0.564 nan 8.150 nan 0.000 0.406 58 L N 1.193 122.688 121.223 0.452 0.000 2.385 58 L HA 0.570 4.910 4.340 0.000 0.000 0.273 58 L C -0.206 176.631 176.870 -0.056 0.000 0.990 58 L CA -0.343 54.636 54.840 0.232 0.000 0.821 58 L CB 1.584 43.755 42.059 0.186 0.000 1.279 58 L HN 0.932 nan 8.230 nan 0.000 0.412 59 K N 2.128 122.303 120.400 -0.374 0.000 2.274 59 K HA 0.749 5.069 4.320 0.000 0.000 0.262 59 K C -0.359 176.097 176.600 -0.239 0.000 0.961 59 K CA -0.409 55.545 56.287 -0.555 0.000 0.833 59 K CB 1.912 33.644 32.500 -1.281 0.000 1.102 59 K HN 0.749 nan 8.250 nan 0.000 0.436 60 A N 3.597 126.357 122.820 -0.099 0.000 2.371 60 A HA 0.112 4.432 4.320 0.000 0.000 0.257 60 A C -0.349 177.213 177.584 -0.035 0.000 1.089 60 A CA -0.325 51.700 52.037 -0.020 0.000 0.794 60 A CB 0.320 19.425 19.000 0.175 0.000 1.029 60 A HN 0.967 nan 8.150 nan 0.000 0.488 61 D N 0.760 121.147 120.400 -0.021 0.000 2.419 61 D HA 0.104 4.744 4.640 0.000 0.000 0.236 61 D C 1.376 177.681 176.300 0.008 0.000 1.165 61 D CA 1.053 55.050 54.000 -0.005 0.000 0.882 61 D CB 0.627 41.429 40.800 0.004 0.000 1.201 61 D HN 0.496 nan 8.370 nan 0.000 0.443 62 T N 1.594 116.162 114.554 0.023 0.000 2.685 62 T HA -0.191 4.159 4.350 0.000 0.000 0.268 62 T C 0.850 175.590 174.700 0.067 0.000 1.034 62 T CA 1.423 63.553 62.100 0.050 0.000 1.149 62 T CB -0.189 68.712 68.868 0.054 0.000 0.860 62 T HN 0.484 nan 8.240 nan 0.000 0.449 63 D N 0.914 121.350 120.400 0.060 0.000 2.363 63 D HA 0.034 4.674 4.640 0.000 0.000 0.226 63 D C 1.257 177.607 176.300 0.084 0.000 1.020 63 D CA 0.328 54.389 54.000 0.102 0.000 0.892 63 D CB -0.141 40.712 40.800 0.088 0.000 0.900 63 D HN 0.331 nan 8.370 nan 0.000 0.531 64 N N -0.370 118.272 118.700 -0.097 0.000 2.187 64 N HA 0.077 4.817 4.740 0.000 0.000 0.212 64 N C -0.464 174.490 175.510 -0.927 0.000 1.152 64 N CA -0.111 52.688 53.050 -0.418 0.000 0.872 64 N CB 1.266 39.667 38.487 -0.145 0.000 1.025 64 N HN 0.139 nan 8.380 nan 0.000 0.514 65 F N 0.464 119.934 119.950 -0.801 0.000 2.645 65 F HA 0.493 5.020 4.527 0.000 0.000 0.310 65 F C -1.556 174.151 175.800 -0.156 0.000 1.102 65 F CA -0.597 56.983 58.000 -0.701 0.000 0.952 65 F CB 2.106 40.820 39.000 -0.476 0.000 1.326 65 F HN -0.258 nan 8.300 nan 0.000 0.456 66 E N 3.443 123.138 120.200 -0.841 0.000 2.597 66 E HA 0.122 4.472 4.350 0.000 0.000 0.310 66 E C -1.608 174.624 176.600 -0.613 0.000 0.970 66 E CA -0.380 55.797 56.400 -0.372 0.000 0.819 66 E CB 1.376 31.146 29.700 0.118 0.000 1.267 66 E HN 0.747 nan 8.360 nan 0.000 0.411 67 Q N 2.653 122.224 119.800 -0.383 0.000 2.470 67 Q HA -0.245 4.095 4.340 0.000 0.000 0.294 67 Q C 0.255 176.086 176.000 -0.281 0.000 1.356 67 Q CA 1.758 57.439 55.803 -0.203 0.000 0.805 67 Q CB -1.975 26.698 28.738 -0.110 0.000 1.157 67 Q HN 1.278 nan 8.270 nan 0.000 0.431 68 G N -0.001 108.618 108.800 -0.301 0.000 2.168 68 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 68 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 68 G C -0.036 174.701 174.900 -0.273 0.000 0.977 68 G CA 0.910 46.007 45.100 -0.005 0.000 0.659 68 G HN 0.484 nan 8.290 nan 0.000 0.533 69 K N -0.725 119.207 120.400 -0.779 0.000 2.207 69 K HA 0.706 5.026 4.320 0.000 0.000 0.255 69 K C -0.729 175.558 176.600 -0.522 0.000 0.941 69 K CA -0.769 55.313 56.287 -0.342 0.000 0.825 69 K CB 1.385 33.911 32.500 0.044 0.000 1.119 69 K HN 0.057 nan 8.250 nan 0.000 0.430 70 F N 2.263 122.276 119.950 0.105 0.000 2.507 70 F HA 0.578 5.105 4.527 0.000 0.000 0.327 70 F C -0.307 175.498 175.800 0.009 0.000 1.068 70 F CA -0.688 57.279 58.000 -0.055 0.000 0.965 70 F CB 1.161 40.165 39.000 0.005 0.000 1.192 70 F HN 0.416 nan 8.300 nan 0.000 0.476 71 F N 0.221 120.269 119.950 0.163 0.000 2.688 71 F HA 0.589 5.116 4.527 0.000 0.000 0.308 71 F C -1.840 173.960 175.800 0.001 0.000 1.117 71 F CA -1.478 56.498 58.000 -0.039 0.000 0.976 71 F CB 0.272 39.036 39.000 -0.394 0.000 1.291 71 F HN 0.102 nan 8.300 nan 0.000 0.439 72 L N 2.735 124.073 121.223 0.191 0.000 2.439 72 L HA 0.463 4.803 4.340 0.000 0.000 0.269 72 L C -0.283 176.787 176.870 0.334 0.000 1.179 72 L CA 0.088 55.044 54.840 0.194 0.000 0.828 72 L CB 0.745 42.908 42.059 0.173 0.000 1.106 72 L HN 0.676 nan 8.230 nan 0.000 0.467 73 I N 0.785 121.519 120.570 0.273 0.000 2.569 73 I HA 0.419 4.589 4.170 0.000 0.000 0.296 73 I C 0.042 176.156 176.117 -0.005 0.000 1.028 73 I CA -0.165 61.263 61.300 0.213 0.000 1.082 73 I CB 1.960 40.076 38.000 0.194 0.000 1.264 73 I HN 0.715 nan 8.210 nan 0.000 0.429 74 S N 3.806 119.362 115.700 -0.241 0.000 2.589 74 S HA 0.143 4.613 4.470 0.000 0.000 0.265 74 S C 0.694 175.123 174.600 -0.284 0.000 1.342 74 S CA -0.289 57.539 58.200 -0.620 0.000 1.005 74 S CB 0.600 63.401 63.200 -0.664 0.000 0.909 74 S HN 0.640 nan 8.310 nan 0.000 0.555 75 D N 1.391 121.630 120.400 -0.268 0.000 2.158 75 D HA -0.184 4.456 4.640 0.000 0.000 0.197 75 D C 1.693 177.934 176.300 -0.097 0.000 0.995 75 D CA 1.931 55.848 54.000 -0.139 0.000 0.846 75 D CB -0.614 40.116 40.800 -0.117 0.000 0.941 75 D HN 0.922 nan 8.370 nan 0.000 0.456 76 N N -0.412 118.222 118.700 -0.109 0.000 2.461 76 N HA -0.091 4.649 4.740 0.000 0.000 0.188 76 N C 0.558 176.038 175.510 -0.051 0.000 1.134 76 N CA 0.263 53.272 53.050 -0.069 0.000 0.878 76 N CB 0.024 38.473 38.487 -0.062 0.000 0.972 76 N HN 0.066 nan 8.380 nan 0.000 0.456 77 N N -0.069 118.598 118.700 -0.054 0.000 2.936 77 N HA -0.252 4.488 4.740 0.000 0.000 0.236 77 N C 0.859 176.357 175.510 -0.020 0.000 0.930 77 N CA 0.616 53.655 53.050 -0.018 0.000 0.966 77 N CB -0.745 37.743 38.487 0.002 0.000 1.090 77 N HN 0.555 nan 8.380 nan 0.000 0.592 78 R N 0.546 121.020 120.500 -0.044 0.000 2.087 78 R HA 0.083 4.423 4.340 0.000 0.000 0.216 78 R C -0.453 175.819 176.300 -0.047 0.000 1.114 78 R CA 0.802 56.877 56.100 -0.041 0.000 1.002 78 R CB 0.205 30.484 30.300 -0.035 0.000 0.903 78 R HN 0.139 nan 8.270 nan 0.000 0.445 79 D N 1.676 122.058 120.400 -0.030 0.000 2.198 79 D HA 0.166 4.806 4.640 0.000 0.000 0.245 79 D C -0.849 175.512 176.300 0.101 0.000 1.079 79 D CA -0.012 54.013 54.000 0.042 0.000 0.854 79 D CB 1.880 42.765 40.800 0.141 0.000 1.148 79 D HN 0.106 nan 8.370 nan 0.000 0.456 80 K N 1.245 121.604 120.400 -0.069 0.000 2.164 80 K HA 0.490 4.810 4.320 0.000 0.000 0.258 80 K C -0.695 175.774 176.600 -0.217 0.000 0.951 80 K CA -0.969 55.158 56.287 -0.267 0.000 0.844 80 K CB 1.976 33.887 32.500 -0.982 0.000 1.099 80 K HN 0.121 nan 8.250 nan 0.000 0.435 81 L N 3.783 124.918 121.223 -0.147 0.000 2.366 81 L HA 0.327 4.667 4.340 0.000 0.000 0.266 81 L C -1.510 175.337 176.870 -0.039 0.000 1.010 81 L CA -0.437 54.316 54.840 -0.144 0.000 0.879 81 L CB 0.221 42.126 42.059 -0.256 0.000 1.228 81 L HN 0.467 nan 8.230 nan 0.000 0.439 82 Y N 3.979 124.328 120.300 0.082 0.000 2.511 82 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 82 Y C 0.708 176.671 175.900 0.105 0.000 1.177 82 Y CA 0.376 58.563 58.100 0.145 0.000 1.422 82 Y CB 0.876 39.385 38.460 0.080 0.000 1.271 82 Y HN 0.495 nan 8.280 nan 0.000 0.550 83 V N 0.435 120.517 119.914 0.280 0.000 3.007 83 V HA 0.594 4.715 4.120 0.000 0.000 0.311 83 V C -0.914 175.278 176.094 0.163 0.000 1.120 83 V CA -1.276 61.122 62.300 0.164 0.000 0.980 83 V CB 2.236 34.099 31.823 0.066 0.000 1.033 83 V HN 0.669 nan 8.190 nan 0.000 0.429 84 N N 1.991 120.765 118.700 0.123 0.000 2.473 84 N HA 0.657 5.397 4.740 0.000 0.000 0.291 84 N C -0.980 174.526 175.510 -0.007 0.000 1.083 84 N CA -0.291 52.809 53.050 0.083 0.000 0.951 84 N CB 2.099 40.642 38.487 0.094 0.000 1.164 84 N HN 0.761 nan 8.380 nan 0.000 0.480 85 I N 1.577 122.016 120.570 -0.219 0.000 2.382 85 I HA 0.370 4.540 4.170 0.000 0.000 0.286 85 I C 0.128 175.962 176.117 -0.472 0.000 1.002 85 I CA -0.546 60.455 61.300 -0.499 0.000 1.135 85 I CB 1.548 38.914 38.000 -1.057 0.000 1.288 85 I HN 0.212 nan 8.210 nan 0.000 0.448 86 R N 8.742 129.125 120.500 -0.196 0.000 2.533 86 R HA 0.484 4.824 4.340 0.000 0.000 0.288 86 R C -2.885 173.400 176.300 -0.025 0.000 1.039 86 R CA -1.486 54.579 56.100 -0.059 0.000 0.909 86 R CB 2.726 33.055 30.300 0.048 0.000 1.195 86 R HN 0.232 nan 8.270 nan 0.000 0.438 87 P HA 0.021 nan 4.420 nan 0.000 0.272 87 P C 0.391 177.780 177.300 0.149 0.000 1.223 87 P CA -0.017 63.114 63.100 0.052 0.000 0.784 87 P CB 1.195 32.892 31.700 -0.006 0.000 0.923 88 T N -2.755 111.920 114.554 0.201 0.000 3.081 88 T HA 0.005 4.355 4.350 0.000 0.000 0.255 88 T C 0.618 175.415 174.700 0.161 0.000 1.113 88 T CA 0.142 62.336 62.100 0.156 0.000 1.082 88 T CB -0.523 68.420 68.868 0.124 0.000 0.939 88 T HN 0.467 nan 8.240 nan 0.000 0.506 89 D N 2.316 122.860 120.400 0.240 0.000 2.530 89 D HA 0.114 4.754 4.640 0.000 0.000 0.282 89 D C 0.365 176.787 176.300 0.203 0.000 1.204 89 D CA -0.903 53.232 54.000 0.226 0.000 1.093 89 D CB -0.090 40.893 40.800 0.305 0.000 1.154 89 D HN 0.451 nan 8.370 nan 0.000 0.593 90 N N -1.513 117.299 118.700 0.186 0.000 2.380 90 N HA 0.117 4.857 4.740 0.000 0.000 0.255 90 N C -0.559 175.042 175.510 0.152 0.000 1.158 90 N CA -0.690 52.448 53.050 0.146 0.000 0.878 90 N CB 0.216 38.760 38.487 0.095 0.000 1.138 90 N HN 0.373 nan 8.380 nan 0.000 0.509 91 S N -0.301 115.534 115.700 0.224 0.000 2.585 91 S HA 0.526 4.996 4.470 0.000 0.000 0.273 91 S C 0.302 175.006 174.600 0.174 0.000 1.339 91 S CA -0.926 57.372 58.200 0.164 0.000 1.028 91 S CB 1.476 64.783 63.200 0.179 0.000 0.906 91 S HN 0.367 nan 8.310 nan 0.000 0.528 92 A N 2.139 124.943 122.820 -0.027 0.000 2.292 92 A HA 0.674 4.994 4.320 0.000 0.000 0.319 92 A C -1.025 176.394 177.584 -0.275 0.000 1.206 92 A CA -0.830 51.182 52.037 -0.040 0.000 0.835 92 A CB 0.077 19.020 19.000 -0.094 0.000 1.164 92 A HN 0.816 nan 8.150 nan 0.000 0.505 93 W N 0.101 121.143 121.300 -0.430 0.000 2.902 93 W HA 0.675 5.335 4.660 -0.000 0.000 0.346 93 W C -0.139 175.946 176.519 -0.724 0.000 1.139 93 W CA -0.159 56.732 57.345 -0.758 0.000 1.139 93 W CB 1.990 30.671 29.460 -1.297 0.000 1.439 93 W HN 0.571 nan 8.180 nan 0.000 0.558 94 T N 0.986 115.057 114.554 -0.805 0.000 2.893 94 T HA 0.570 4.920 4.350 0.000 0.000 0.291 94 T C -0.787 173.527 174.700 -0.644 0.000 1.028 94 T CA -0.587 61.061 62.100 -0.754 0.000 0.995 94 T CB 1.613 69.844 68.868 -1.063 0.000 1.051 94 T HN 0.165 nan 8.240 nan 0.000 0.470 95 T N 2.833 117.271 114.554 -0.194 0.000 2.771 95 T HA 0.503 4.853 4.350 0.000 0.000 0.281 95 T C -0.957 173.725 174.700 -0.030 0.000 0.982 95 T CA -0.531 61.605 62.100 0.061 0.000 0.978 95 T CB 0.771 69.827 68.868 0.312 0.000 0.930 95 T HN 0.508 nan 8.240 nan 0.000 0.447 96 D N 3.257 123.617 120.400 -0.067 0.000 2.375 96 D HA 0.181 4.821 4.640 0.000 0.000 0.241 96 D C -0.080 176.148 176.300 -0.121 0.000 1.361 96 D CA -0.452 53.524 54.000 -0.039 0.000 0.995 96 D CB 0.354 41.140 40.800 -0.024 0.000 1.312 96 D HN 0.519 nan 8.370 nan 0.000 0.576 97 N N 3.046 121.636 118.700 -0.184 0.000 2.688 97 N HA -0.226 4.514 4.740 0.000 0.000 0.258 97 N C 0.949 175.953 175.510 -0.844 0.000 1.016 97 N CA 2.134 54.994 53.050 -0.318 0.000 0.747 97 N CB -0.996 37.499 38.487 0.014 0.000 0.895 97 N HN 0.843 nan 8.380 nan 0.000 0.543 98 G N -2.398 105.160 108.800 -2.071 0.000 2.199 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 98 G C 0.052 174.759 174.900 -0.322 0.000 0.982 98 G CA 0.267 44.543 45.100 -1.374 0.000 0.632 98 G HN 0.800 nan 8.290 nan 0.000 0.529 99 V N 0.790 120.582 119.914 -0.204 0.000 2.483 99 V HA 0.705 4.825 4.120 0.000 0.000 0.295 99 V C -0.405 175.801 176.094 0.187 0.000 1.035 99 V CA -0.692 61.610 62.300 0.002 0.000 0.896 99 V CB 1.672 33.539 31.823 0.074 0.000 0.986 99 V HN 0.354 nan 8.190 nan 0.000 0.447 100 F N 7.523 127.515 119.950 0.069 0.000 2.366 100 F HA 0.657 5.184 4.527 -0.000 0.000 0.366 100 F C -0.573 175.407 175.800 0.301 0.000 1.096 100 F CA -1.066 56.983 58.000 0.081 0.000 1.060 100 F CB 0.692 39.633 39.000 -0.098 0.000 1.282 100 F HN 0.560 nan 8.300 nan 0.000 0.450 101 Y N 2.860 123.043 120.300 -0.195 0.000 2.524 101 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 101 Y C -0.784 174.722 175.900 -0.656 0.000 1.012 101 Y CA -1.674 56.272 58.100 -0.256 0.000 1.068 101 Y CB 0.953 39.206 38.460 -0.346 0.000 1.249 101 Y HN 0.465 nan 8.280 nan 0.000 0.468 102 K N 2.067 121.906 120.400 -0.935 0.000 2.298 102 K HA 0.173 4.493 4.320 0.000 0.000 0.280 102 K C 0.326 176.568 176.600 -0.596 0.000 1.032 102 K CA -0.037 55.383 56.287 -1.445 0.000 0.958 102 K CB 0.408 31.974 32.500 -1.556 0.000 0.978 102 K HN 0.998 nan 8.250 nan 0.000 0.472 103 N N 1.968 120.316 118.700 -0.587 0.000 2.519 103 N HA -0.123 4.617 4.740 0.000 0.000 0.186 103 N C -0.788 174.635 175.510 -0.145 0.000 1.062 103 N CA 0.702 53.591 53.050 -0.268 0.000 0.910 103 N CB 0.107 38.440 38.487 -0.257 0.000 0.958 103 N HN 0.583 nan 8.380 nan 0.000 0.445 104 D N -0.760 119.519 120.400 -0.201 0.000 2.570 104 D HA 0.191 4.831 4.640 0.000 0.000 0.244 104 D C 0.005 176.239 176.300 -0.110 0.000 1.178 104 D CA -0.829 53.103 54.000 -0.113 0.000 0.881 104 D CB 0.974 41.716 40.800 -0.096 0.000 1.453 104 D HN -0.172 nan 8.370 nan 0.000 0.447 105 V N -2.575 117.304 119.914 -0.059 0.000 3.185 105 V HA 0.834 4.954 4.120 0.000 0.000 0.305 105 V C 0.694 176.768 176.094 -0.033 0.000 1.090 105 V CA 0.429 62.702 62.300 -0.046 0.000 1.107 105 V CB 0.231 32.032 31.823 -0.038 0.000 1.061 105 V HN 1.324 nan 8.190 nan 0.000 0.480 106 G N 1.212 110.006 108.800 -0.010 0.000 2.379 106 G HA2 0.138 4.098 3.960 0.000 0.000 0.609 106 G HA3 0.138 4.098 3.960 0.000 0.000 0.609 106 G C -0.555 174.392 174.900 0.079 0.000 1.484 106 G CA -0.338 44.780 45.100 0.030 0.000 0.921 106 G HN 1.177 nan 8.290 nan 0.000 0.658 107 S N 1.009 116.762 115.700 0.088 0.000 3.919 107 S HA 0.248 4.718 4.470 0.000 0.000 0.245 107 S C 0.117 174.833 174.600 0.194 0.000 1.344 107 S CA -0.237 58.035 58.200 0.119 0.000 0.896 107 S CB -0.322 62.919 63.200 0.067 0.000 1.557 107 S HN 0.561 nan 8.310 nan 0.000 0.468 108 W N 2.652 123.981 121.300 0.049 0.000 2.170 108 W HA 0.504 5.164 4.660 0.000 0.000 0.336 108 W C 0.452 177.041 176.519 0.117 0.000 1.283 108 W CA 0.035 57.432 57.345 0.087 0.000 1.224 108 W CB 0.470 30.001 29.460 0.119 0.000 1.132 108 W HN 0.445 nan 8.180 nan 0.000 0.571 109 G N 2.265 110.738 108.800 -0.545 0.000 2.591 109 G HA2 0.723 4.683 3.960 0.000 0.000 0.306 109 G HA3 0.723 4.683 3.960 0.000 0.000 0.306 109 G C -0.860 173.154 174.900 -1.477 0.000 1.334 109 G CA -0.139 44.547 45.100 -0.691 0.000 0.981 109 G HN 1.081 nan 8.290 nan 0.000 0.491 110 G N -0.540 107.507 108.800 -1.256 0.000 2.341 110 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 110 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 110 G C -1.752 172.942 174.900 -0.344 0.000 1.274 110 G CA -0.760 43.751 45.100 -0.982 0.000 0.853 110 G HN 0.776 nan 8.290 nan 0.000 0.493 111 I N 0.895 121.439 120.570 -0.043 0.000 2.465 111 I HA 0.460 4.630 4.170 0.000 0.000 0.291 111 I C -0.680 175.529 176.117 0.152 0.000 1.014 111 I CA -0.868 60.461 61.300 0.047 0.000 1.093 111 I CB 2.031 40.041 38.000 0.018 0.000 1.267 111 I HN 0.164 nan 8.210 nan 0.000 0.431 112 I N 4.579 125.196 120.570 0.078 0.000 2.354 112 I HA 0.402 4.572 4.170 0.000 0.000 0.292 112 I C 0.623 176.677 176.117 -0.105 0.000 0.989 112 I CA -0.130 61.159 61.300 -0.019 0.000 1.188 112 I CB 1.452 39.388 38.000 -0.106 0.000 1.342 112 I HN 0.635 nan 8.210 nan 0.000 0.457 113 G N 6.997 115.739 108.800 -0.097 0.000 2.389 113 G HA2 0.621 4.581 3.960 0.000 0.000 0.317 113 G HA3 0.621 4.581 3.960 0.000 0.000 0.317 113 G C -0.553 174.012 174.900 -0.559 0.000 1.137 113 G CA -0.329 44.569 45.100 -0.336 0.000 0.870 113 G HN 0.360 nan 8.290 nan 0.000 0.496 114 I N 1.511 121.607 120.570 -0.790 0.000 2.389 114 I HA 0.396 4.566 4.170 0.000 0.000 0.288 114 I C -1.089 174.640 176.117 -0.647 0.000 0.999 114 I CA -1.285 59.697 61.300 -0.530 0.000 1.129 114 I CB 0.932 38.739 38.000 -0.323 0.000 1.288 114 I HN 0.386 nan 8.210 nan 0.000 0.444 115 Y N 4.001 124.257 120.300 -0.073 0.000 2.512 115 Y HA 0.457 5.007 4.550 0.000 0.000 0.348 115 Y C 0.286 176.173 175.900 -0.022 0.000 0.990 115 Y CA -1.193 56.880 58.100 -0.044 0.000 1.033 115 Y CB 1.721 40.157 38.460 -0.041 0.000 1.259 115 Y HN 0.164 nan 8.280 nan 0.000 0.461 116 V N 2.277 122.273 119.914 0.138 0.000 2.540 116 V HA -0.070 4.050 4.120 0.000 0.000 0.297 116 V C -0.155 176.001 176.094 0.102 0.000 1.024 116 V CA 0.408 62.761 62.300 0.088 0.000 1.105 116 V CB 0.339 32.190 31.823 0.048 0.000 0.938 116 V HN 0.677 nan 8.190 nan 0.000 0.482 117 D N 4.557 125.024 120.400 0.112 0.000 2.467 117 D HA 0.515 5.155 4.640 0.000 0.000 0.220 117 D C 0.276 176.612 176.300 0.060 0.000 1.103 117 D CA 0.948 55.002 54.000 0.091 0.000 0.886 117 D CB 0.371 41.245 40.800 0.123 0.000 1.025 117 D HN 1.006 nan 8.370 nan 0.000 0.514 118 G N 3.338 112.154 108.800 0.028 0.000 3.039 118 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 118 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 118 G C -0.293 174.616 174.900 0.014 0.000 1.066 118 G CA -0.449 44.654 45.100 0.006 0.000 0.774 118 G HN 0.745 nan 8.290 nan 0.000 0.591 119 Q N 0.684 120.485 119.800 0.003 0.000 2.263 119 Q HA 0.439 4.779 4.340 0.000 0.000 0.289 119 Q C 0.311 176.312 176.000 0.003 0.000 1.061 119 Q CA 0.928 56.732 55.803 0.002 0.000 0.927 119 Q CB 0.691 29.427 28.738 -0.004 0.000 1.154 119 Q HN 0.657 nan 8.270 nan 0.000 0.378 120 Q N 2.357 122.157 119.800 0.000 0.000 2.506 120 Q HA 0.127 4.467 4.340 0.000 0.000 0.380 120 Q C -0.269 175.718 176.000 -0.021 0.000 0.867 120 Q CA 0.183 55.984 55.803 -0.002 0.000 1.093 120 Q CB 0.836 29.578 28.738 0.008 0.000 1.388 120 Q HN 0.966 nan 8.270 nan 0.000 0.400 121 T N -3.125 111.420 114.554 -0.015 0.000 3.215 121 T HA 0.058 4.408 4.350 0.000 0.000 0.254 121 T C 0.867 175.558 174.700 -0.014 0.000 1.149 121 T CA 0.357 62.447 62.100 -0.017 0.000 1.042 121 T CB 0.007 68.868 68.868 -0.011 0.000 0.966 121 T HN 0.105 nan 8.240 nan 0.000 0.534 122 N N 0.890 119.583 118.700 -0.012 0.000 2.187 122 N HA 0.119 4.859 4.740 0.000 0.000 0.212 122 N C -0.235 175.273 175.510 -0.003 0.000 1.152 122 N CA -0.003 53.044 53.050 -0.005 0.000 0.872 122 N CB 0.606 39.093 38.487 -0.000 0.000 1.025 122 N HN 0.362 nan 8.380 nan 0.000 0.514 123 T N 3.195 117.735 114.554 -0.023 0.000 2.908 123 T HA 0.098 4.448 4.350 0.000 0.000 0.301 123 T C -2.397 172.316 174.700 0.022 0.000 1.019 123 T CA -0.444 61.637 62.100 -0.032 0.000 1.152 123 T CB 0.765 69.539 68.868 -0.156 0.000 0.966 123 T HN 0.057 nan 8.240 nan 0.000 0.540 124 P HA 0.226 nan 4.420 nan 0.000 0.268 124 P C -2.455 174.946 177.300 0.168 0.000 1.205 124 P CA -1.410 61.755 63.100 0.108 0.000 0.771 124 P CB -0.299 31.468 31.700 0.112 0.000 0.858 125 P HA 0.304 nan 4.420 nan 0.000 0.265 125 P C 0.266 177.654 177.300 0.147 0.000 1.193 125 P CA 0.811 63.986 63.100 0.124 0.000 0.765 125 P CB 0.380 32.118 31.700 0.064 0.000 0.823 126 G N 1.892 110.807 108.800 0.192 0.000 2.315 126 G HA2 0.136 4.096 3.960 0.000 0.000 0.294 126 G HA3 0.136 4.096 3.960 0.000 0.000 0.294 126 G C -1.825 173.112 174.900 0.060 0.000 1.300 126 G CA -0.725 44.407 45.100 0.053 0.000 0.843 126 G HN 0.382 nan 8.290 nan 0.000 0.527 127 N N 0.011 118.631 118.700 -0.132 0.000 2.419 127 N HA 0.565 5.305 4.740 0.000 0.000 0.277 127 N C -1.504 173.847 175.510 -0.265 0.000 1.006 127 N CA -0.011 52.997 53.050 -0.071 0.000 0.923 127 N CB 1.635 40.089 38.487 -0.055 0.000 1.140 127 N HN 0.417 nan 8.380 nan 0.000 0.488 128 Y N 0.022 120.320 120.300 -0.003 0.000 2.446 128 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 128 Y C 0.323 176.222 175.900 -0.002 0.000 0.984 128 Y CA -0.530 57.570 58.100 0.000 0.000 1.058 128 Y CB 2.246 40.705 38.460 -0.001 0.000 1.220 128 Y HN 0.261 nan 8.280 nan 0.000 0.455 129 T N 3.927 118.555 114.554 0.122 0.000 2.912 129 T HA 0.509 4.859 4.350 0.000 0.000 0.299 129 T C -1.872 172.863 174.700 0.058 0.000 1.052 129 T CA -0.609 61.529 62.100 0.065 0.000 0.996 129 T CB 1.676 70.558 68.868 0.024 0.000 1.070 129 T HN 0.383 nan 8.240 nan 0.000 0.465 130 L N 2.535 123.771 121.223 0.021 0.000 2.381 130 L HA 0.755 5.095 4.340 0.000 0.000 0.274 130 L C -0.799 176.054 176.870 -0.029 0.000 0.988 130 L CA 0.036 54.869 54.840 -0.012 0.000 0.824 130 L CB 1.872 43.906 42.059 -0.042 0.000 1.263 130 L HN 0.672 nan 8.230 nan 0.000 0.410 131 T N 6.415 120.952 114.554 -0.029 0.000 2.792 131 T HA 0.660 5.010 4.350 0.000 0.000 0.280 131 T C -0.596 174.081 174.700 -0.039 0.000 0.990 131 T CA -0.259 61.826 62.100 -0.024 0.000 0.960 131 T CB 0.904 69.769 68.868 -0.006 0.000 0.939 131 T HN 0.460 nan 8.240 nan 0.000 0.439 132 L N 2.871 124.071 121.223 -0.038 0.000 2.362 132 L HA 0.587 4.927 4.340 0.000 0.000 0.275 132 L C 0.026 176.904 176.870 0.014 0.000 0.998 132 L CA -0.768 54.045 54.840 -0.045 0.000 0.820 132 L CB 2.178 44.188 42.059 -0.080 0.000 1.270 132 L HN 0.554 nan 8.230 nan 0.000 0.415 133 T N 1.302 115.876 114.554 0.034 0.000 2.823 133 T HA 0.501 4.851 4.350 0.000 0.000 0.279 133 T C 0.295 175.160 174.700 0.276 0.000 0.998 133 T CA -0.543 61.638 62.100 0.136 0.000 0.994 133 T CB 1.788 70.754 68.868 0.163 0.000 0.960 133 T HN 0.699 nan 8.240 nan 0.000 0.448 134 G N 0.740 109.712 108.800 0.286 0.000 2.476 134 G HA2 0.630 4.590 3.960 0.000 0.000 0.269 134 G HA3 0.630 4.590 3.960 0.000 0.000 0.269 134 G C 0.151 175.286 174.900 0.391 0.000 1.195 134 G CA 0.028 45.337 45.100 0.348 0.000 0.843 134 G HN 1.020 nan 8.290 nan 0.000 0.545 135 G N -0.375 108.644 108.800 0.366 0.000 2.393 135 G HA2 0.615 4.575 3.960 0.000 0.000 0.264 135 G HA3 0.615 4.575 3.960 0.000 0.000 0.264 135 G C -1.562 173.401 174.900 0.106 0.000 1.221 135 G CA -0.133 44.920 45.100 -0.077 0.000 0.912 135 G HN 1.428 nan 8.290 nan 0.000 0.483 136 Y N -2.454 117.725 120.300 -0.201 0.000 2.597 136 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 136 Y C -1.186 174.742 175.900 0.047 0.000 1.097 136 Y CA -2.062 56.046 58.100 0.014 0.000 1.037 136 Y CB 1.837 40.284 38.460 -0.021 0.000 1.305 136 Y HN 0.697 nan 8.280 nan 0.000 0.463 137 W N 4.141 125.506 121.300 0.110 0.000 2.288 137 W HA 0.771 5.431 4.660 0.000 0.000 0.325 137 W C -1.378 175.108 176.519 -0.056 0.000 1.019 137 W CA -0.528 56.768 57.345 -0.080 0.000 1.403 137 W CB 1.087 30.308 29.460 -0.397 0.000 1.226 137 W HN 0.953 nan 8.180 nan 0.000 0.391 138 A N 0.000 122.596 122.820 -0.373 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.884 52.037 -0.256 0.000 0.836 138 A CB 0.000 19.017 19.000 0.029 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486