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 1usq_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 0.000 174.580 174.900 -0.534 0.000 0.946 0 G CA 0.000 44.671 45.100 -0.714 0.000 0.502 1 S N -0.542 114.654 115.700 -0.840 0.000 2.536 1 S HA 0.795 5.266 4.470 0.003 0.000 0.287 1 S C -0.966 173.419 174.600 -0.357 0.000 1.101 1 S CA -0.963 57.006 58.200 -0.385 0.000 0.950 1 S CB 2.395 65.459 63.200 -0.226 0.000 1.056 1 S HN 0.749 nan 8.310 nan 0.000 0.481 2 F N 2.200 122.058 119.950 -0.153 0.000 2.394 2 F HA 0.570 5.097 4.527 0.001 0.000 0.340 2 F C -0.078 175.614 175.800 -0.181 0.000 1.105 2 F CA 0.018 57.982 58.000 -0.060 0.000 1.124 2 F CB 1.258 40.319 39.000 0.102 0.000 1.145 2 F HN 0.648 nan 8.300 nan 0.000 0.505 3 T N 7.760 121.697 114.554 -1.029 0.000 2.772 3 T HA 0.314 4.666 4.350 0.003 0.000 0.288 3 T C -2.653 171.234 174.700 -1.354 0.000 0.994 3 T CA -1.388 60.094 62.100 -1.029 0.000 0.951 3 T CB 1.188 69.299 68.868 -1.261 0.000 0.933 3 T HN 0.318 nan 8.240 nan 0.000 0.447 4 P HA 0.277 nan 4.420 nan 0.000 0.267 4 P C -0.526 176.606 177.300 -0.280 0.000 1.209 4 P CA -0.072 62.791 63.100 -0.395 0.000 0.763 4 P CB 0.537 32.243 31.700 0.009 0.000 0.816 5 S N 2.515 118.119 115.700 -0.160 0.000 2.441 5 S HA 0.597 5.069 4.470 0.003 0.000 0.187 5 S C -0.494 174.149 174.600 0.071 0.000 0.917 5 S CA 0.209 58.396 58.200 -0.022 0.000 1.078 5 S CB -0.663 62.552 63.200 0.024 0.000 1.379 5 S HN 0.755 nan 8.310 nan 0.000 0.399 6 G N 1.951 110.802 108.800 0.084 0.000 2.351 6 G HA2 0.402 4.363 3.960 0.003 0.000 0.279 6 G HA3 0.402 4.363 3.960 0.003 0.000 0.279 6 G C -0.486 174.474 174.900 0.101 0.000 1.297 6 G CA 0.182 45.346 45.100 0.108 0.000 0.886 6 G HN 1.231 nan 8.290 nan 0.000 0.493 7 T N -2.547 112.068 114.554 0.102 0.000 2.919 7 T HA 0.776 5.127 4.350 0.003 0.000 0.282 7 T C -0.258 174.498 174.700 0.092 0.000 1.020 7 T CA -0.159 61.992 62.100 0.084 0.000 0.994 7 T CB 1.869 70.775 68.868 0.064 0.000 1.180 7 T HN 0.783 nan 8.240 nan 0.000 0.566 8 T N 0.621 115.217 114.554 0.070 0.000 2.792 8 T HA 0.663 5.015 4.350 0.003 0.000 0.280 8 T C 0.167 174.892 174.700 0.042 0.000 0.990 8 T CA -0.675 61.463 62.100 0.062 0.000 0.960 8 T CB 1.133 70.034 68.868 0.056 0.000 0.939 8 T HN 0.992 nan 8.240 nan 0.000 0.439 9 G N 1.701 110.521 108.800 0.033 0.000 2.343 9 G HA2 0.544 4.506 3.960 0.003 0.000 0.319 9 G HA3 0.544 4.506 3.960 0.003 0.000 0.319 9 G C -0.528 174.371 174.900 -0.002 0.000 1.126 9 G CA -0.495 44.612 45.100 0.012 0.000 0.889 9 G HN 0.609 nan 8.290 nan 0.000 0.457 10 T N 1.806 116.357 114.554 -0.005 0.000 2.791 10 T HA 0.427 4.779 4.350 0.003 0.000 0.288 10 T C 0.078 174.768 174.700 -0.016 0.000 0.999 10 T CA -0.224 61.872 62.100 -0.007 0.000 0.952 10 T CB 1.309 70.178 68.868 0.002 0.000 0.938 10 T HN 0.365 nan 8.240 nan 0.000 0.444 11 T N 5.287 119.826 114.554 -0.025 0.000 2.743 11 T HA 0.377 4.728 4.350 0.003 0.000 0.293 11 T C 0.033 174.730 174.700 -0.006 0.000 0.945 11 T CA -0.565 61.516 62.100 -0.032 0.000 1.030 11 T CB 0.472 69.304 68.868 -0.060 0.000 0.912 11 T HN 0.378 nan 8.240 nan 0.000 0.483 12 K N 2.578 122.978 120.400 -0.001 0.000 2.324 12 K HA 0.719 5.041 4.320 0.003 0.000 0.253 12 K C -1.343 175.274 176.600 0.029 0.000 0.932 12 K CA -1.019 55.281 56.287 0.022 0.000 0.799 12 K CB 2.270 34.778 32.500 0.014 0.000 1.154 12 K HN 0.276 nan 8.250 nan 0.000 0.425 13 L N 0.899 122.163 121.223 0.069 0.000 2.505 13 L HA 0.366 4.707 4.340 0.003 0.000 0.266 13 L C -1.313 175.634 176.870 0.129 0.000 0.954 13 L CA 0.030 54.912 54.840 0.070 0.000 0.852 13 L CB 2.457 44.542 42.059 0.043 0.000 1.282 13 L HN 0.532 nan 8.230 nan 0.000 0.403 14 T N 4.312 118.919 114.554 0.088 0.000 2.749 14 T HA 0.582 4.934 4.350 0.003 0.000 0.287 14 T C -0.467 174.290 174.700 0.095 0.000 0.970 14 T CA -0.264 61.901 62.100 0.109 0.000 0.980 14 T CB 1.133 70.037 68.868 0.060 0.000 0.924 14 T HN 0.377 nan 8.240 nan 0.000 0.456 15 V N 4.775 124.778 119.914 0.147 0.000 2.439 15 V HA 0.660 4.781 4.120 0.003 0.000 0.282 15 V C 0.762 176.900 176.094 0.073 0.000 1.039 15 V CA -0.556 61.787 62.300 0.072 0.000 0.913 15 V CB 1.438 33.274 31.823 0.021 0.000 0.983 15 V HN 1.104 nan 8.190 nan 0.000 0.460 16 T N 1.512 116.088 114.554 0.036 0.000 2.831 16 T HA 0.635 4.987 4.350 0.003 0.000 0.287 16 T C -0.360 174.351 174.700 0.019 0.000 1.070 16 T CA -0.863 61.255 62.100 0.031 0.000 1.010 16 T CB 2.099 70.981 68.868 0.022 0.000 1.264 16 T HN 0.549 nan 8.240 nan 0.000 0.532 17 E N 0.065 120.275 120.200 0.016 0.000 2.561 17 E HA 0.343 4.695 4.350 0.003 0.000 0.254 17 E C 1.052 177.656 176.600 0.007 0.000 1.213 17 E CA -0.934 55.472 56.400 0.011 0.000 0.995 17 E CB 0.905 30.611 29.700 0.011 0.000 1.233 17 E HN 0.592 nan 8.360 nan 0.000 0.556 18 K N 0.015 120.418 120.400 0.005 0.000 2.057 18 K HA -0.090 4.232 4.320 0.003 0.000 0.207 18 K C 1.017 177.619 176.600 0.004 0.000 1.049 18 K CA 0.708 56.998 56.287 0.004 0.000 0.931 18 K CB -0.173 32.328 32.500 0.003 0.000 0.714 18 K HN 0.341 nan 8.250 nan 0.000 0.440 19 C N 2.858 122.161 119.300 0.005 0.000 2.416 19 C HA 0.180 4.642 4.460 0.003 0.000 0.355 19 C C -0.224 174.769 174.990 0.006 0.000 1.211 19 C CA -0.496 58.525 59.018 0.005 0.000 1.699 19 C CB -0.929 26.814 27.740 0.004 0.000 2.310 19 C HN 0.325 nan 8.230 nan 0.000 0.539 20 Q N 4.870 124.674 119.800 0.006 0.000 2.325 20 Q HA 0.612 4.954 4.340 0.003 0.000 0.270 20 Q C -1.605 174.399 176.000 0.006 0.000 1.020 20 Q CA -0.490 55.317 55.803 0.007 0.000 0.785 20 Q CB 1.745 30.487 28.738 0.007 0.000 1.259 20 Q HN 0.679 nan 8.270 nan 0.000 0.452 21 V N 5.222 125.141 119.914 0.007 0.000 2.304 21 V HA 0.413 4.534 4.120 0.003 0.000 0.278 21 V C -0.307 175.791 176.094 0.006 0.000 1.018 21 V CA -0.643 61.660 62.300 0.005 0.000 0.814 21 V CB 1.015 32.841 31.823 0.005 0.000 1.021 21 V HN 0.733 nan 8.190 nan 0.000 0.440 22 R N 3.185 123.688 120.500 0.005 0.000 2.267 22 R HA 0.563 4.905 4.340 0.003 0.000 0.319 22 R C -0.824 175.478 176.300 0.003 0.000 1.067 22 R CA -0.254 55.849 56.100 0.005 0.000 0.936 22 R CB 1.339 31.641 30.300 0.004 0.000 1.006 22 R HN 0.516 nan 8.270 nan 0.000 0.452 23 V N 3.245 123.161 119.914 0.003 0.000 2.448 23 V HA 0.622 4.743 4.120 0.003 0.000 0.295 23 V C 0.840 176.935 176.094 0.002 0.000 1.025 23 V CA -0.160 62.141 62.300 0.002 0.000 0.859 23 V CB 1.169 32.993 31.823 0.002 0.000 0.988 23 V HN 1.084 nan 8.190 nan 0.000 0.431 24 G N 4.779 113.579 108.800 0.001 0.000 2.593 24 G HA2 -0.168 3.794 3.960 0.003 0.000 0.237 24 G HA3 -0.168 3.794 3.960 0.003 0.000 0.237 24 G C -0.543 174.358 174.900 0.001 0.000 1.312 24 G CA -0.220 44.880 45.100 0.001 0.000 0.896 24 G HN 0.699 nan 8.290 nan 0.000 0.574 25 D N -0.147 120.253 120.400 0.000 0.000 2.400 25 D HA 0.361 5.003 4.640 0.003 0.000 0.238 25 D C 1.007 177.307 176.300 0.000 0.000 1.157 25 D CA -0.185 53.815 54.000 -0.000 0.000 0.889 25 D CB 0.705 41.505 40.800 -0.001 0.000 1.199 25 D HN 0.690 nan 8.370 nan 0.000 0.436 26 L N 1.832 123.055 121.223 -0.001 0.000 2.540 26 L HA 0.155 4.496 4.340 0.003 0.000 0.276 26 L C 0.425 177.294 176.870 -0.001 0.000 1.212 26 L CA 0.818 55.657 54.840 -0.001 0.000 0.893 26 L CB -0.031 42.026 42.059 -0.002 0.000 1.138 26 L HN 0.573 nan 8.230 nan 0.000 0.491 27 T N 1.389 115.944 114.554 0.000 0.000 2.838 27 T HA 0.569 4.920 4.350 0.003 0.000 0.292 27 T C -0.493 174.207 174.700 0.000 0.000 1.113 27 T CA -0.946 61.155 62.100 0.001 0.000 1.008 27 T CB 0.995 69.865 68.868 0.004 0.000 1.259 27 T HN 0.314 nan 8.240 nan 0.000 0.520 28 V N 1.519 121.432 119.914 -0.001 0.000 2.439 28 V HA 0.588 4.709 4.120 0.003 0.000 0.271 28 V C 0.525 176.622 176.094 0.005 0.000 1.040 28 V CA -0.008 62.290 62.300 -0.003 0.000 1.002 28 V CB -0.332 31.485 31.823 -0.011 0.000 1.000 28 V HN 1.228 nan 8.190 nan 0.000 0.477 29 A N 6.213 129.035 122.820 0.003 0.000 2.449 29 A HA 0.874 5.196 4.320 0.003 0.000 0.302 29 A C -0.600 176.986 177.584 0.002 0.000 1.048 29 A CA -0.868 51.175 52.037 0.010 0.000 0.708 29 A CB 1.687 20.695 19.000 0.013 0.000 1.274 29 A HN 0.728 nan 8.150 nan 0.000 0.410 30 K N 0.442 120.843 120.400 0.001 0.000 2.477 30 K HA 0.641 4.962 4.320 0.003 0.000 0.255 30 K C -0.307 176.291 176.600 -0.005 0.000 0.952 30 K CA -0.632 55.650 56.287 -0.007 0.000 0.826 30 K CB 2.276 34.765 32.500 -0.019 0.000 1.331 30 K HN 0.862 nan 8.250 nan 0.000 0.437 31 T N -1.567 112.983 114.554 -0.006 0.000 2.882 31 T HA 0.151 4.503 4.350 0.003 0.000 0.287 31 T C 1.150 175.841 174.700 -0.014 0.000 1.014 31 T CA -0.564 61.534 62.100 -0.004 0.000 1.049 31 T CB 0.888 69.755 68.868 -0.002 0.000 1.001 31 T HN 0.724 nan 8.240 nan 0.000 0.525 32 R N 1.321 121.813 120.500 -0.014 0.000 2.152 32 R HA 0.009 4.351 4.340 0.003 0.000 0.232 32 R C 2.370 178.658 176.300 -0.021 0.000 1.117 32 R CA 1.298 57.382 56.100 -0.026 0.000 0.981 32 R CB -1.259 29.029 30.300 -0.021 0.000 0.870 32 R HN 0.744 nan 8.270 nan 0.000 0.451 33 G N 1.322 110.115 108.800 -0.012 0.000 2.448 33 G HA2 -0.256 3.705 3.960 0.003 0.000 0.219 33 G HA3 -0.256 3.705 3.960 0.003 0.000 0.219 33 G C 1.275 176.170 174.900 -0.009 0.000 1.127 33 G CA 0.302 45.397 45.100 -0.008 0.000 0.766 33 G HN 0.412 nan 8.290 nan 0.000 0.552 34 Q N -0.511 119.282 119.800 -0.011 0.000 2.451 34 Q HA 0.224 4.565 4.340 0.003 0.000 0.206 34 Q C 0.863 176.856 176.000 -0.011 0.000 0.947 34 Q CA -0.097 55.701 55.803 -0.009 0.000 0.937 34 Q CB 0.095 28.827 28.738 -0.009 0.000 1.025 34 Q HN 0.408 nan 8.270 nan 0.000 0.511 35 L N 2.559 123.770 121.223 -0.020 0.000 2.672 35 L HA 0.110 4.452 4.340 0.003 0.000 0.238 35 L C 0.492 177.358 176.870 -0.007 0.000 1.392 35 L CA -0.396 54.430 54.840 -0.024 0.000 1.238 35 L CB -0.949 41.079 42.059 -0.052 0.000 1.548 35 L HN 0.093 nan 8.230 nan 0.000 0.423 36 T N -4.297 110.259 114.554 0.003 0.000 2.874 36 T HA 0.192 4.543 4.350 0.003 0.000 0.281 36 T C 0.011 174.723 174.700 0.019 0.000 0.994 36 T CA -0.929 61.176 62.100 0.008 0.000 1.015 36 T CB 1.712 70.585 68.868 0.007 0.000 1.028 36 T HN 0.157 nan 8.240 nan 0.000 0.523 37 D N 0.480 120.890 120.400 0.016 0.000 2.493 37 D HA 0.322 4.963 4.640 0.003 0.000 0.240 37 D C 1.226 177.540 176.300 0.024 0.000 1.142 37 D CA 1.385 55.397 54.000 0.020 0.000 0.872 37 D CB -0.087 40.718 40.800 0.007 0.000 1.173 37 D HN 1.122 nan 8.370 nan 0.000 0.467 38 A N 2.173 125.016 122.820 0.039 0.000 3.172 38 A HA -0.147 4.174 4.320 0.003 0.000 0.263 38 A C 0.901 178.561 177.584 0.127 0.000 1.215 38 A CA 0.987 53.049 52.037 0.042 0.000 1.065 38 A CB -2.309 16.672 19.000 -0.032 0.000 1.148 38 A HN 1.256 nan 8.150 nan 0.000 0.904 39 A N 0.674 123.559 122.820 0.107 0.000 2.520 39 A HA 0.521 4.843 4.320 0.003 0.000 0.245 39 A C -1.478 176.192 177.584 0.144 0.000 1.072 39 A CA -0.241 51.856 52.037 0.102 0.000 0.761 39 A CB -0.142 18.885 19.000 0.044 0.000 1.004 39 A HN 0.507 nan 8.150 nan 0.000 0.499 40 P HA 0.227 nan 4.420 nan 0.000 0.276 40 P C 0.316 177.548 177.300 -0.114 0.000 1.235 40 P CA -0.027 63.048 63.100 -0.041 0.000 0.772 40 P CB 0.961 32.656 31.700 -0.010 0.000 0.871 41 I N 1.162 121.608 120.570 -0.208 0.000 2.810 41 I HA 0.267 4.439 4.170 0.003 0.000 0.262 41 I C 1.276 177.302 176.117 -0.152 0.000 1.131 41 I CA 0.849 62.063 61.300 -0.143 0.000 1.453 41 I CB -0.003 37.921 38.000 -0.126 0.000 1.161 41 I HN 0.528 nan 8.210 nan 0.000 0.444 42 G N 0.780 109.444 108.800 -0.227 0.000 2.325 42 G HA2 0.279 4.240 3.960 0.003 0.000 0.297 42 G HA3 0.279 4.240 3.960 0.003 0.000 0.297 42 G C -3.172 171.600 174.900 -0.214 0.000 1.448 42 G CA -0.647 44.345 45.100 -0.180 0.000 0.838 42 G HN -0.241 nan 8.290 nan 0.000 0.579 43 P HA 0.653 nan 4.420 nan 0.000 0.285 43 P C -0.881 176.358 177.300 -0.102 0.000 1.269 43 P CA -0.650 62.372 63.100 -0.130 0.000 0.844 43 P CB 2.261 33.911 31.700 -0.083 0.000 1.094 44 V N 1.409 121.269 119.914 -0.089 0.000 2.482 44 V HA 0.275 4.396 4.120 0.003 0.000 0.295 44 V C 0.579 176.659 176.094 -0.024 0.000 1.026 44 V CA -0.537 61.727 62.300 -0.060 0.000 0.856 44 V CB 1.477 33.253 31.823 -0.079 0.000 1.001 44 V HN 0.739 nan 8.190 nan 0.000 0.424 45 T N 2.423 116.967 114.554 -0.016 0.000 2.913 45 T HA 0.684 5.035 4.350 0.003 0.000 0.297 45 T C -0.431 174.284 174.700 0.025 0.000 1.029 45 T CA -0.505 61.586 62.100 -0.014 0.000 1.104 45 T CB 1.545 70.398 68.868 -0.025 0.000 0.964 45 T HN 0.365 nan 8.240 nan 0.000 0.532 46 V N 3.318 123.244 119.914 0.019 0.000 2.623 46 V HA 0.465 4.586 4.120 0.003 0.000 0.304 46 V C -0.920 175.181 176.094 0.012 0.000 1.054 46 V CA -0.810 61.555 62.300 0.108 0.000 0.882 46 V CB 1.923 33.962 31.823 0.360 0.000 1.002 46 V HN 0.903 nan 8.190 nan 0.000 0.424 47 Q N 3.172 123.009 119.800 0.063 0.000 2.337 47 Q HA 0.635 4.977 4.340 0.003 0.000 0.260 47 Q C -0.464 175.591 176.000 0.092 0.000 0.982 47 Q CA -0.191 55.628 55.803 0.027 0.000 0.734 47 Q CB 2.376 31.114 28.738 0.001 0.000 1.272 47 Q HN 0.907 nan 8.270 nan 0.000 0.461 48 A N 3.228 126.124 122.820 0.126 0.000 2.306 48 A HA 0.807 5.129 4.320 0.003 0.000 0.314 48 A C -0.694 176.943 177.584 0.089 0.000 1.164 48 A CA -0.294 51.831 52.037 0.146 0.000 0.822 48 A CB 0.562 19.694 19.000 0.219 0.000 1.130 48 A HN 0.562 nan 8.150 nan 0.000 0.496 49 L N 0.937 122.204 121.223 0.074 0.000 2.401 49 L HA 0.695 5.036 4.340 0.003 0.000 0.266 49 L C 1.038 177.928 176.870 0.033 0.000 0.991 49 L CA 0.564 55.431 54.840 0.044 0.000 0.818 49 L CB 2.036 44.116 42.059 0.035 0.000 1.321 49 L HN 1.302 nan 8.230 nan 0.000 0.413 50 G N 0.929 109.738 108.800 0.014 0.000 2.153 50 G HA2 -0.259 3.702 3.960 0.003 0.000 0.252 50 G HA3 -0.259 3.702 3.960 0.003 0.000 0.252 50 G C 0.384 175.263 174.900 -0.035 0.000 0.994 50 G CA 0.328 45.423 45.100 -0.009 0.000 0.698 50 G HN 0.673 nan 8.290 nan 0.000 0.521 51 C N 1.610 120.900 119.300 -0.017 0.000 2.563 51 C HA 0.272 4.734 4.460 0.003 0.000 0.307 51 C C 2.093 177.060 174.990 -0.039 0.000 1.371 51 C CA -0.237 58.754 59.018 -0.045 0.000 1.772 51 C CB -0.841 26.904 27.740 0.008 0.000 2.283 51 C HN 0.719 nan 8.230 nan 0.000 0.570 52 D N 1.835 122.215 120.400 -0.034 0.000 2.221 52 D HA -0.151 4.490 4.640 0.003 0.000 0.204 52 D C 1.418 177.693 176.300 -0.042 0.000 0.982 52 D CA 1.650 55.635 54.000 -0.025 0.000 0.857 52 D CB 0.140 40.928 40.800 -0.020 0.000 0.934 52 D HN 0.520 nan 8.370 nan 0.000 0.475 53 A N -0.203 122.574 122.820 -0.072 0.000 2.564 53 A HA 0.256 4.578 4.320 0.003 0.000 0.279 53 A C 0.463 177.978 177.584 -0.115 0.000 1.232 53 A CA -0.535 51.454 52.037 -0.081 0.000 0.950 53 A CB 0.430 19.382 19.000 -0.081 0.000 1.138 53 A HN -0.057 nan 8.150 nan 0.000 0.526 54 R N -0.063 120.358 120.500 -0.131 0.000 2.854 54 R HA 0.443 4.784 4.340 0.003 0.000 0.271 54 R C -1.048 175.225 176.300 -0.045 0.000 0.994 54 R CA -0.537 55.471 56.100 -0.153 0.000 0.945 54 R CB 0.882 30.942 30.300 -0.399 0.000 1.194 54 R HN 0.367 nan 8.270 nan 0.000 0.476 55 Q N 1.053 120.870 119.800 0.029 0.000 2.314 55 Q HA 0.252 4.594 4.340 0.003 0.000 0.257 55 Q C -0.166 175.903 176.000 0.115 0.000 0.975 55 Q CA -0.436 55.395 55.803 0.046 0.000 0.933 55 Q CB 1.603 30.410 28.738 0.116 0.000 1.195 55 Q HN 0.226 nan 8.270 nan 0.000 0.426 56 V N 2.321 122.257 119.914 0.037 0.000 2.788 56 V HA 0.279 4.401 4.120 0.003 0.000 0.307 56 V C 0.199 176.418 176.094 0.209 0.000 1.069 56 V CA 0.481 62.871 62.300 0.151 0.000 1.173 56 V CB 0.684 32.617 31.823 0.184 0.000 0.925 56 V HN 0.875 nan 8.190 nan 0.000 0.492 57 A N 6.030 129.108 122.820 0.430 0.000 2.587 57 A HA 0.863 5.185 4.320 0.003 0.000 0.293 57 A C -1.675 176.275 177.584 0.610 0.000 1.087 57 A CA -0.637 51.745 52.037 0.575 0.000 0.692 57 A CB 1.648 21.053 19.000 0.674 0.000 1.291 57 A HN 0.548 nan 8.150 nan 0.000 0.407 58 L N 1.001 122.502 121.223 0.462 0.000 2.385 58 L HA 0.598 4.940 4.340 0.003 0.000 0.273 58 L C -0.192 176.638 176.870 -0.067 0.000 0.990 58 L CA -0.394 54.585 54.840 0.231 0.000 0.821 58 L CB 1.457 43.614 42.059 0.162 0.000 1.279 58 L HN 0.934 nan 8.230 nan 0.000 0.412 59 K N 1.921 122.103 120.400 -0.363 0.000 2.274 59 K HA 0.762 5.083 4.320 0.003 0.000 0.262 59 K C -0.360 176.111 176.600 -0.215 0.000 0.961 59 K CA -0.385 55.573 56.287 -0.548 0.000 0.833 59 K CB 1.932 33.700 32.500 -1.221 0.000 1.102 59 K HN 0.764 nan 8.250 nan 0.000 0.436 60 A N 3.654 126.412 122.820 -0.104 0.000 2.371 60 A HA 0.195 4.516 4.320 0.003 0.000 0.257 60 A C -0.537 177.142 177.584 0.159 0.000 1.089 60 A CA -0.426 51.645 52.037 0.058 0.000 0.794 60 A CB 0.252 19.409 19.000 0.262 0.000 1.029 60 A HN 0.864 nan 8.150 nan 0.000 0.488 61 D N 0.795 121.281 120.400 0.142 0.000 2.419 61 D HA 0.149 4.790 4.640 0.003 0.000 0.236 61 D C 1.502 177.938 176.300 0.228 0.000 1.165 61 D CA 0.906 54.994 54.000 0.146 0.000 0.882 61 D CB 0.632 41.477 40.800 0.075 0.000 1.201 61 D HN 0.553 nan 8.370 nan 0.000 0.443 62 T N 0.422 115.060 114.554 0.140 0.000 2.737 62 T HA -0.177 4.175 4.350 0.003 0.000 0.269 62 T C 0.895 175.436 174.700 -0.265 0.000 1.040 62 T CA 1.105 63.149 62.100 -0.093 0.000 1.142 62 T CB -0.089 68.736 68.868 -0.071 0.000 0.861 62 T HN 0.380 nan 8.240 nan 0.000 0.456 63 D N 1.012 121.361 120.400 -0.085 0.000 2.363 63 D HA 0.027 4.668 4.640 0.003 0.000 0.226 63 D C 1.292 177.575 176.300 -0.029 0.000 1.020 63 D CA 0.374 54.352 54.000 -0.036 0.000 0.892 63 D CB -0.151 40.658 40.800 0.017 0.000 0.900 63 D HN 0.326 nan 8.370 nan 0.000 0.531 64 N N -0.112 118.492 118.700 -0.161 0.000 2.187 64 N HA 0.091 4.833 4.740 0.003 0.000 0.212 64 N C -0.260 174.738 175.510 -0.852 0.000 1.152 64 N CA -0.082 52.733 53.050 -0.391 0.000 0.872 64 N CB 0.972 39.425 38.487 -0.058 0.000 1.025 64 N HN 0.196 nan 8.380 nan 0.000 0.514 65 F N -0.845 118.609 119.950 -0.827 0.000 2.686 65 F HA 0.724 5.251 4.527 -0.000 0.000 0.311 65 F C -1.031 174.671 175.800 -0.163 0.000 1.128 65 F CA -0.906 56.679 58.000 -0.693 0.000 0.946 65 F CB 1.682 40.383 39.000 -0.499 0.000 1.336 65 F HN -0.292 nan 8.300 nan 0.000 0.457 66 E N 1.010 121.312 120.200 0.170 0.000 2.401 66 E HA 0.153 4.505 4.350 0.003 0.000 0.283 66 E C -1.216 175.503 176.600 0.198 0.000 1.053 66 E CA -0.365 56.147 56.400 0.186 0.000 0.842 66 E CB 1.566 31.431 29.700 0.276 0.000 1.222 66 E HN 0.876 nan 8.360 nan 0.000 0.429 67 Q N 1.558 121.439 119.800 0.135 0.000 2.426 67 Q HA -0.328 4.013 4.340 0.003 0.000 0.254 67 Q C 0.344 176.378 176.000 0.057 0.000 1.017 67 Q CA 2.145 58.002 55.803 0.090 0.000 1.083 67 Q CB -1.958 26.826 28.738 0.077 0.000 1.552 67 Q HN 1.280 nan 8.270 nan 0.000 0.532 68 G N -0.358 108.458 108.800 0.027 0.000 2.141 68 G HA2 -0.280 3.681 3.960 0.003 0.000 0.242 68 G HA3 -0.280 3.681 3.960 0.003 0.000 0.242 68 G C -0.162 174.671 174.900 -0.112 0.000 0.982 68 G CA 0.430 45.490 45.100 -0.065 0.000 0.662 68 G HN 0.454 nan 8.290 nan 0.000 0.527 69 K N -0.538 119.835 120.400 -0.045 0.000 2.259 69 K HA 0.701 5.022 4.320 0.003 0.000 0.252 69 K C -0.678 175.912 176.600 -0.017 0.000 0.936 69 K CA -0.764 55.569 56.287 0.077 0.000 0.810 69 K CB 1.418 34.102 32.500 0.307 0.000 1.143 69 K HN 0.052 nan 8.250 nan 0.000 0.427 70 F N 2.455 122.517 119.950 0.187 0.000 2.432 70 F HA 0.561 5.090 4.527 0.003 0.000 0.329 70 F C -0.178 175.677 175.800 0.091 0.000 1.076 70 F CA -0.625 57.354 58.000 -0.035 0.000 1.018 70 F CB 1.037 39.990 39.000 -0.079 0.000 1.201 70 F HN 0.408 nan 8.300 nan 0.000 0.489 71 F N 0.271 120.359 119.950 0.231 0.000 2.672 71 F HA 0.591 5.119 4.527 0.002 0.000 0.311 71 F C -1.862 173.956 175.800 0.031 0.000 1.113 71 F CA -1.482 56.528 58.000 0.017 0.000 0.996 71 F CB 0.224 39.035 39.000 -0.315 0.000 1.286 71 F HN 0.113 nan 8.300 nan 0.000 0.441 72 L N 2.940 124.291 121.223 0.213 0.000 2.452 72 L HA 0.485 4.827 4.340 0.003 0.000 0.267 72 L C -0.330 176.736 176.870 0.326 0.000 1.188 72 L CA 0.029 54.990 54.840 0.202 0.000 0.821 72 L CB 0.815 42.978 42.059 0.173 0.000 1.102 72 L HN 0.689 nan 8.230 nan 0.000 0.470 73 I N 0.822 121.551 120.570 0.265 0.000 2.545 73 I HA 0.400 4.572 4.170 0.003 0.000 0.292 73 I C 0.055 176.158 176.117 -0.023 0.000 1.040 73 I CA -0.174 61.247 61.300 0.201 0.000 1.068 73 I CB 1.935 40.041 38.000 0.177 0.000 1.251 73 I HN 0.714 nan 8.210 nan 0.000 0.424 74 S N 3.890 119.431 115.700 -0.264 0.000 2.589 74 S HA 0.119 4.591 4.470 0.003 0.000 0.265 74 S C 0.706 175.128 174.600 -0.295 0.000 1.342 74 S CA -0.216 57.598 58.200 -0.643 0.000 1.005 74 S CB 0.534 63.329 63.200 -0.675 0.000 0.909 74 S HN 0.640 nan 8.310 nan 0.000 0.555 75 D N 1.226 121.460 120.400 -0.278 0.000 2.149 75 D HA -0.164 4.478 4.640 0.003 0.000 0.198 75 D C 1.701 177.938 176.300 -0.105 0.000 0.990 75 D CA 1.856 55.768 54.000 -0.147 0.000 0.839 75 D CB -0.583 40.144 40.800 -0.123 0.000 0.948 75 D HN 0.910 nan 8.370 nan 0.000 0.460 76 N N -0.450 118.181 118.700 -0.116 0.000 2.398 76 N HA -0.074 4.668 4.740 0.003 0.000 0.188 76 N C 0.524 175.997 175.510 -0.061 0.000 1.122 76 N CA 0.221 53.225 53.050 -0.076 0.000 0.866 76 N CB 0.029 38.475 38.487 -0.068 0.000 0.970 76 N HN 0.073 nan 8.380 nan 0.000 0.462 77 N N -0.163 118.497 118.700 -0.067 0.000 2.936 77 N HA -0.243 4.499 4.740 0.003 0.000 0.236 77 N C 0.867 176.356 175.510 -0.035 0.000 0.930 77 N CA 0.498 53.527 53.050 -0.036 0.000 0.966 77 N CB -0.704 37.771 38.487 -0.021 0.000 1.090 77 N HN 0.483 nan 8.380 nan 0.000 0.592 78 R N 0.477 120.945 120.500 -0.053 0.000 2.090 78 R HA 0.084 4.425 4.340 0.003 0.000 0.219 78 R C -0.457 175.815 176.300 -0.046 0.000 1.100 78 R CA 0.877 56.950 56.100 -0.045 0.000 0.991 78 R CB 0.233 30.510 30.300 -0.039 0.000 0.893 78 R HN 0.192 nan 8.270 nan 0.000 0.443 79 D N 1.295 121.679 120.400 -0.026 0.000 2.168 79 D HA 0.182 4.823 4.640 0.003 0.000 0.246 79 D C -0.808 175.553 176.300 0.101 0.000 1.050 79 D CA -0.120 53.907 54.000 0.046 0.000 0.857 79 D CB 1.984 42.876 40.800 0.153 0.000 1.169 79 D HN 0.040 nan 8.370 nan 0.000 0.453 80 K N 1.035 121.394 120.400 -0.069 0.000 2.156 80 K HA 0.521 4.843 4.320 0.003 0.000 0.254 80 K C -0.740 175.730 176.600 -0.217 0.000 0.950 80 K CA -0.982 55.153 56.287 -0.253 0.000 0.849 80 K CB 1.985 33.926 32.500 -0.930 0.000 1.100 80 K HN 0.124 nan 8.250 nan 0.000 0.434 81 L N 3.475 124.601 121.223 -0.163 0.000 2.388 81 L HA 0.328 4.670 4.340 0.003 0.000 0.267 81 L C -1.508 175.334 176.870 -0.046 0.000 0.995 81 L CA -0.419 54.326 54.840 -0.160 0.000 0.864 81 L CB 0.257 42.159 42.059 -0.262 0.000 1.216 81 L HN 0.469 nan 8.230 nan 0.000 0.430 82 Y N 3.925 124.285 120.300 0.099 0.000 2.497 82 Y HA 0.450 5.003 4.550 0.006 0.000 0.334 82 Y C 0.724 176.700 175.900 0.128 0.000 1.199 82 Y CA 0.431 58.636 58.100 0.174 0.000 1.425 82 Y CB 0.904 39.436 38.460 0.121 0.000 1.291 82 Y HN 0.498 nan 8.280 nan 0.000 0.562 83 V N 0.145 120.246 119.914 0.311 0.000 3.130 83 V HA 0.599 4.721 4.120 0.003 0.000 0.310 83 V C -1.005 175.194 176.094 0.175 0.000 1.158 83 V CA -1.239 61.170 62.300 0.182 0.000 1.029 83 V CB 2.333 34.204 31.823 0.080 0.000 1.057 83 V HN 0.687 nan 8.190 nan 0.000 0.436 84 N N 1.363 120.137 118.700 0.122 0.000 2.405 84 N HA 0.678 5.420 4.740 0.003 0.000 0.299 84 N C -1.158 174.339 175.510 -0.023 0.000 1.075 84 N CA -0.316 52.779 53.050 0.074 0.000 0.884 84 N CB 2.237 40.767 38.487 0.073 0.000 1.194 84 N HN 0.760 nan 8.380 nan 0.000 0.491 85 I N 1.608 122.032 120.570 -0.244 0.000 2.389 85 I HA 0.391 4.562 4.170 0.003 0.000 0.288 85 I C 0.108 175.895 176.117 -0.550 0.000 0.999 85 I CA -0.516 60.457 61.300 -0.544 0.000 1.129 85 I CB 1.476 38.814 38.000 -1.102 0.000 1.288 85 I HN 0.228 nan 8.210 nan 0.000 0.444 86 R N 8.613 128.952 120.500 -0.267 0.000 2.522 86 R HA 0.449 4.791 4.340 0.003 0.000 0.283 86 R C -2.912 173.354 176.300 -0.056 0.000 1.074 86 R CA -1.440 54.598 56.100 -0.104 0.000 0.925 86 R CB 2.547 32.847 30.300 0.000 0.000 1.205 86 R HN 0.214 nan 8.270 nan 0.000 0.436 87 P HA 0.002 nan 4.420 nan 0.000 0.269 87 P C 0.471 177.841 177.300 0.116 0.000 1.209 87 P CA 0.025 63.123 63.100 -0.003 0.000 0.776 87 P CB 1.154 32.806 31.700 -0.081 0.000 0.876 88 T N -2.138 112.518 114.554 0.170 0.000 3.023 88 T HA -0.049 4.303 4.350 0.003 0.000 0.266 88 T C 0.651 175.440 174.700 0.148 0.000 1.093 88 T CA 0.412 62.599 62.100 0.144 0.000 1.129 88 T CB -0.613 68.326 68.868 0.118 0.000 0.899 88 T HN 0.487 nan 8.240 nan 0.000 0.491 89 D N 1.214 121.746 120.400 0.220 0.000 2.478 89 D HA 0.156 4.798 4.640 0.003 0.000 0.274 89 D C 0.511 176.921 176.300 0.183 0.000 1.234 89 D CA -0.968 53.159 54.000 0.212 0.000 1.069 89 D CB 0.081 41.058 40.800 0.295 0.000 1.113 89 D HN -0.088 nan 8.370 nan 0.000 0.571 90 N N -0.978 117.821 118.700 0.165 0.000 2.313 90 N HA 0.039 4.781 4.740 0.003 0.000 0.207 90 N C -0.247 175.342 175.510 0.132 0.000 1.141 90 N CA -0.046 53.077 53.050 0.122 0.000 0.830 90 N CB -0.095 38.444 38.487 0.087 0.000 1.008 90 N HN 0.472 nan 8.380 nan 0.000 0.481 91 S N -0.038 115.781 115.700 0.197 0.000 2.576 91 S HA 0.510 4.981 4.470 0.003 0.000 0.276 91 S C 0.322 175.027 174.600 0.174 0.000 1.339 91 S CA -0.875 57.419 58.200 0.157 0.000 1.039 91 S CB 1.811 65.113 63.200 0.170 0.000 0.902 91 S HN 0.205 nan 8.310 nan 0.000 0.516 92 A N 2.466 125.289 122.820 0.005 0.000 2.274 92 A HA 0.653 4.974 4.320 0.003 0.000 0.309 92 A C -0.886 176.566 177.584 -0.220 0.000 1.226 92 A CA -0.821 51.200 52.037 -0.027 0.000 0.853 92 A CB -0.032 18.912 19.000 -0.094 0.000 1.146 92 A HN 0.815 nan 8.150 nan 0.000 0.518 93 W N 0.116 121.147 121.300 -0.448 0.000 2.929 93 W HA 0.695 5.357 4.660 0.003 0.000 0.345 93 W C -0.138 175.902 176.519 -0.798 0.000 1.151 93 W CA -0.197 56.679 57.345 -0.782 0.000 1.111 93 W CB 1.763 30.443 29.460 -1.299 0.000 1.449 93 W HN 0.560 nan 8.180 nan 0.000 0.572 94 T N 0.756 114.762 114.554 -0.913 0.000 2.876 94 T HA 0.534 4.885 4.350 0.003 0.000 0.289 94 T C -0.823 173.431 174.700 -0.742 0.000 1.014 94 T CA -0.636 60.949 62.100 -0.859 0.000 0.986 94 T CB 1.613 69.768 68.868 -1.189 0.000 1.021 94 T HN 0.158 nan 8.240 nan 0.000 0.458 95 T N 2.827 117.229 114.554 -0.253 0.000 2.767 95 T HA 0.502 4.853 4.350 0.003 0.000 0.284 95 T C -0.859 173.813 174.700 -0.047 0.000 0.973 95 T CA -0.502 61.613 62.100 0.025 0.000 0.996 95 T CB 0.713 69.707 68.868 0.211 0.000 0.927 95 T HN 0.522 nan 8.240 nan 0.000 0.456 96 D N 3.280 123.684 120.400 0.006 0.000 2.336 96 D HA 0.175 4.817 4.640 0.003 0.000 0.248 96 D C -0.072 176.242 176.300 0.023 0.000 1.326 96 D CA -0.514 53.520 54.000 0.056 0.000 0.973 96 D CB 0.242 41.144 40.800 0.170 0.000 1.255 96 D HN 0.524 nan 8.370 nan 0.000 0.558 97 N N 3.185 121.862 118.700 -0.037 0.000 2.667 97 N HA -0.220 4.522 4.740 0.003 0.000 0.263 97 N C 0.964 176.166 175.510 -0.513 0.000 1.038 97 N CA 2.067 55.076 53.050 -0.069 0.000 0.749 97 N CB -0.952 37.594 38.487 0.098 0.000 0.892 97 N HN 0.839 nan 8.380 nan 0.000 0.546 98 G N -1.965 106.256 108.800 -0.965 0.000 2.199 98 G HA2 -0.260 3.701 3.960 0.003 0.000 0.254 98 G HA3 -0.260 3.701 3.960 0.003 0.000 0.254 98 G C 0.061 174.665 174.900 -0.495 0.000 0.982 98 G CA 0.272 44.350 45.100 -1.703 0.000 0.632 98 G HN 0.800 nan 8.290 nan 0.000 0.529 99 V N 0.658 120.462 119.914 -0.183 0.000 2.483 99 V HA 0.721 4.843 4.120 0.003 0.000 0.295 99 V C -0.491 175.766 176.094 0.271 0.000 1.035 99 V CA -0.714 61.606 62.300 0.032 0.000 0.896 99 V CB 1.730 33.620 31.823 0.111 0.000 0.986 99 V HN 0.348 nan 8.190 nan 0.000 0.447 100 F N 7.329 127.347 119.950 0.113 0.000 2.430 100 F HA 0.668 5.197 4.527 0.003 0.000 0.362 100 F C -0.610 175.378 175.800 0.313 0.000 1.103 100 F CA -0.957 57.106 58.000 0.105 0.000 1.045 100 F CB 0.782 39.742 39.000 -0.068 0.000 1.276 100 F HN 0.560 nan 8.300 nan 0.000 0.444 101 Y N 2.835 123.038 120.300 -0.162 0.000 2.524 101 Y HA 0.602 5.153 4.550 0.002 0.000 0.344 101 Y C -0.811 174.707 175.900 -0.638 0.000 1.012 101 Y CA -1.687 56.284 58.100 -0.216 0.000 1.068 101 Y CB 0.951 39.245 38.460 -0.277 0.000 1.249 101 Y HN 0.458 nan 8.280 nan 0.000 0.468 102 K N 2.108 121.917 120.400 -0.985 0.000 2.298 102 K HA 0.194 4.515 4.320 0.003 0.000 0.280 102 K C 0.247 176.464 176.600 -0.638 0.000 1.032 102 K CA -0.019 55.332 56.287 -1.559 0.000 0.958 102 K CB 0.487 31.943 32.500 -1.740 0.000 0.978 102 K HN 1.016 nan 8.250 nan 0.000 0.472 103 N N 1.753 120.094 118.700 -0.599 0.000 2.244 103 N HA -0.109 4.633 4.740 0.003 0.000 0.183 103 N C -0.484 174.930 175.510 -0.160 0.000 1.016 103 N CA 0.718 53.603 53.050 -0.275 0.000 0.866 103 N CB 0.211 38.545 38.487 -0.256 0.000 0.980 103 N HN 0.512 nan 8.380 nan 0.000 0.430 104 D N 0.473 120.734 120.400 -0.232 0.000 2.252 104 D HA 0.182 4.823 4.640 0.003 0.000 0.245 104 D C 0.110 176.332 176.300 -0.130 0.000 1.009 104 D CA -0.490 53.428 54.000 -0.137 0.000 0.870 104 D CB 2.529 43.258 40.800 -0.119 0.000 1.251 104 D HN -0.169 nan 8.370 nan 0.000 0.460 105 V N -1.212 118.662 119.914 -0.066 0.000 3.237 105 V HA 0.793 4.914 4.120 0.003 0.000 0.305 105 V C 0.595 176.668 176.094 -0.034 0.000 1.096 105 V CA -0.087 62.184 62.300 -0.049 0.000 1.130 105 V CB 0.557 32.359 31.823 -0.036 0.000 1.048 105 V HN 0.848 nan 8.190 nan 0.000 0.484 106 G N 1.228 110.022 108.800 -0.010 0.000 2.348 106 G HA2 0.148 4.109 3.960 0.003 0.000 0.606 106 G HA3 0.148 4.109 3.960 0.003 0.000 0.606 106 G C -0.570 174.379 174.900 0.082 0.000 1.466 106 G CA -0.349 44.770 45.100 0.032 0.000 0.950 106 G HN 1.209 nan 8.290 nan 0.000 0.657 107 S N 0.881 116.635 115.700 0.090 0.000 3.919 107 S HA 0.254 4.726 4.470 0.003 0.000 0.245 107 S C 0.074 174.788 174.600 0.190 0.000 1.344 107 S CA -0.244 58.027 58.200 0.119 0.000 0.896 107 S CB -0.283 62.957 63.200 0.067 0.000 1.557 107 S HN 0.571 nan 8.310 nan 0.000 0.468 108 W N 2.673 124.003 121.300 0.050 0.000 2.190 108 W HA 0.494 5.154 4.660 0.001 0.000 0.330 108 W C 0.446 177.035 176.519 0.117 0.000 1.299 108 W CA 0.041 57.440 57.345 0.089 0.000 1.215 108 W CB 0.472 30.005 29.460 0.121 0.000 1.147 108 W HN 0.452 nan 8.180 nan 0.000 0.563 109 G N 2.571 111.042 108.800 -0.549 0.000 2.566 109 G HA2 0.708 4.670 3.960 0.003 0.000 0.311 109 G HA3 0.708 4.670 3.960 0.003 0.000 0.311 109 G C -0.880 173.168 174.900 -1.421 0.000 1.322 109 G CA -0.137 44.556 45.100 -0.678 0.000 0.969 109 G HN 1.048 nan 8.290 nan 0.000 0.490 110 G N -0.008 108.019 108.800 -1.289 0.000 2.342 110 G HA2 0.448 4.409 3.960 0.003 0.000 0.297 110 G HA3 0.448 4.409 3.960 0.003 0.000 0.297 110 G C -1.800 172.864 174.900 -0.392 0.000 1.313 110 G CA -0.754 43.715 45.100 -1.051 0.000 0.830 110 G HN 0.577 nan 8.290 nan 0.000 0.506 111 I N 0.960 121.495 120.570 -0.058 0.000 2.404 111 I HA 0.465 4.637 4.170 0.003 0.000 0.293 111 I C -0.367 175.835 176.117 0.142 0.000 0.992 111 I CA -0.931 60.389 61.300 0.034 0.000 1.149 111 I CB 1.504 39.509 38.000 0.009 0.000 1.315 111 I HN 0.258 nan 8.210 nan 0.000 0.446 112 I N 4.879 125.485 120.570 0.060 0.000 2.330 112 I HA 0.334 4.506 4.170 0.003 0.000 0.289 112 I C 0.754 176.800 176.117 -0.118 0.000 1.001 112 I CA -0.227 61.046 61.300 -0.045 0.000 1.193 112 I CB 1.333 39.248 38.000 -0.140 0.000 1.345 112 I HN 0.564 nan 8.210 nan 0.000 0.461 113 G N 7.262 116.004 108.800 -0.097 0.000 2.395 113 G HA2 0.545 4.507 3.960 0.003 0.000 0.283 113 G HA3 0.545 4.507 3.960 0.003 0.000 0.283 113 G C -0.348 174.297 174.900 -0.425 0.000 1.178 113 G CA -0.352 44.583 45.100 -0.274 0.000 0.837 113 G HN 0.386 nan 8.290 nan 0.000 0.518 114 I N 1.891 122.091 120.570 -0.617 0.000 2.362 114 I HA 0.379 4.551 4.170 0.003 0.000 0.289 114 I C -0.918 174.845 176.117 -0.591 0.000 0.994 114 I CA -1.127 59.910 61.300 -0.439 0.000 1.158 114 I CB 0.792 38.620 38.000 -0.287 0.000 1.315 114 I HN 0.384 nan 8.210 nan 0.000 0.451 115 Y N 4.077 124.329 120.300 -0.079 0.000 2.536 115 Y HA 0.466 5.019 4.550 0.007 0.000 0.347 115 Y C 0.279 176.166 175.900 -0.022 0.000 1.000 115 Y CA -1.180 56.892 58.100 -0.047 0.000 1.051 115 Y CB 1.686 40.119 38.460 -0.044 0.000 1.259 115 Y HN 0.162 nan 8.280 nan 0.000 0.468 116 V N 1.999 121.994 119.914 0.135 0.000 2.585 116 V HA -0.032 4.090 4.120 0.003 0.000 0.296 116 V C -0.257 175.903 176.094 0.110 0.000 1.035 116 V CA 0.270 62.625 62.300 0.093 0.000 1.084 116 V CB 0.594 32.448 31.823 0.052 0.000 0.953 116 V HN 0.687 nan 8.190 nan 0.000 0.483 117 D N 4.155 124.629 120.400 0.122 0.000 2.473 117 D HA 0.538 5.179 4.640 0.003 0.000 0.226 117 D C 0.242 176.590 176.300 0.080 0.000 1.089 117 D CA 1.031 55.094 54.000 0.105 0.000 0.883 117 D CB 0.465 41.350 40.800 0.141 0.000 1.029 117 D HN 1.010 nan 8.370 nan 0.000 0.517 118 G N 2.773 111.599 108.800 0.043 0.000 2.705 118 G HA2 -0.157 3.805 3.960 0.003 0.000 0.686 118 G HA3 -0.157 3.805 3.960 0.003 0.000 0.686 118 G C -0.403 174.514 174.900 0.028 0.000 1.285 118 G CA -0.904 44.209 45.100 0.022 0.000 0.800 118 G HN 0.586 nan 8.290 nan 0.000 0.611 119 Q N 0.039 119.847 119.800 0.014 0.000 2.274 119 Q HA 0.473 4.814 4.340 0.003 0.000 0.280 119 Q C 0.848 176.858 176.000 0.016 0.000 1.047 119 Q CA 0.929 56.739 55.803 0.011 0.000 0.907 119 Q CB 0.320 29.060 28.738 0.003 0.000 1.171 119 Q HN 0.514 nan 8.270 nan 0.000 0.381 120 Q N 1.570 121.376 119.800 0.010 0.000 2.248 120 Q HA 0.082 4.423 4.340 0.003 0.000 0.324 120 Q C 0.186 176.175 176.000 -0.018 0.000 0.867 120 Q CA 0.173 55.978 55.803 0.004 0.000 1.101 120 Q CB 0.739 29.485 28.738 0.013 0.000 1.328 120 Q HN 0.853 nan 8.270 nan 0.000 0.408 121 T N -2.982 111.565 114.554 -0.011 0.000 3.163 121 T HA 0.011 4.363 4.350 0.003 0.000 0.260 121 T C 1.041 175.733 174.700 -0.013 0.000 1.156 121 T CA 0.654 62.745 62.100 -0.015 0.000 1.072 121 T CB -0.002 68.861 68.868 -0.008 0.000 0.937 121 T HN 0.075 nan 8.240 nan 0.000 0.528 122 N N 1.048 119.742 118.700 -0.010 0.000 2.235 122 N HA 0.119 4.860 4.740 0.003 0.000 0.209 122 N C -0.269 175.238 175.510 -0.004 0.000 1.122 122 N CA 0.050 53.097 53.050 -0.003 0.000 0.845 122 N CB 0.400 38.888 38.487 0.002 0.000 1.004 122 N HN 0.386 nan 8.380 nan 0.000 0.499 123 T N 3.143 117.681 114.554 -0.027 0.000 2.908 123 T HA 0.087 4.439 4.350 0.003 0.000 0.301 123 T C -2.394 172.312 174.700 0.009 0.000 1.019 123 T CA -0.462 61.612 62.100 -0.044 0.000 1.152 123 T CB 0.793 69.562 68.868 -0.165 0.000 0.966 123 T HN 0.066 nan 8.240 nan 0.000 0.540 124 P HA 0.221 nan 4.420 nan 0.000 0.271 124 P C -2.442 174.959 177.300 0.168 0.000 1.216 124 P CA -1.399 61.764 63.100 0.105 0.000 0.771 124 P CB -0.245 31.522 31.700 0.112 0.000 0.864 125 P HA 0.292 nan 4.420 nan 0.000 0.265 125 P C 0.261 177.651 177.300 0.150 0.000 1.193 125 P CA 0.811 63.986 63.100 0.125 0.000 0.765 125 P CB 0.372 32.110 31.700 0.064 0.000 0.823 126 G N 2.019 110.939 108.800 0.200 0.000 2.315 126 G HA2 0.142 4.104 3.960 0.003 0.000 0.294 126 G HA3 0.142 4.104 3.960 0.003 0.000 0.294 126 G C -1.824 173.114 174.900 0.063 0.000 1.300 126 G CA -0.734 44.398 45.100 0.054 0.000 0.843 126 G HN 0.369 nan 8.290 nan 0.000 0.527 127 N N 0.103 118.721 118.700 -0.137 0.000 2.419 127 N HA 0.545 5.286 4.740 0.003 0.000 0.277 127 N C -1.474 173.877 175.510 -0.266 0.000 1.006 127 N CA 0.004 53.010 53.050 -0.074 0.000 0.923 127 N CB 1.508 39.958 38.487 -0.061 0.000 1.140 127 N HN 0.413 nan 8.380 nan 0.000 0.488 128 Y N 0.109 120.406 120.300 -0.005 0.000 2.429 128 Y HA 0.441 4.993 4.550 0.003 0.000 0.342 128 Y C 0.429 176.328 175.900 -0.002 0.000 1.004 128 Y CA -0.515 57.584 58.100 -0.001 0.000 1.075 128 Y CB 2.173 40.632 38.460 -0.002 0.000 1.214 128 Y HN 0.261 nan 8.280 nan 0.000 0.455 129 T N 3.812 118.437 114.554 0.118 0.000 2.909 129 T HA 0.541 4.893 4.350 0.003 0.000 0.299 129 T C -1.911 172.827 174.700 0.063 0.000 1.073 129 T CA -0.643 61.495 62.100 0.065 0.000 0.999 129 T CB 1.809 70.691 68.868 0.024 0.000 1.098 129 T HN 0.383 nan 8.240 nan 0.000 0.477 130 L N 2.271 123.511 121.223 0.029 0.000 2.406 130 L HA 0.697 5.038 4.340 0.003 0.000 0.272 130 L C -0.834 176.029 176.870 -0.013 0.000 0.980 130 L CA -0.021 54.822 54.840 0.005 0.000 0.831 130 L CB 1.846 43.889 42.059 -0.027 0.000 1.253 130 L HN 0.684 nan 8.230 nan 0.000 0.406 131 T N 6.467 121.019 114.554 -0.002 0.000 2.770 131 T HA 0.659 5.011 4.350 0.003 0.000 0.283 131 T C -0.443 174.252 174.700 -0.008 0.000 0.988 131 T CA -0.215 61.886 62.100 0.001 0.000 0.957 131 T CB 0.765 69.645 68.868 0.020 0.000 0.930 131 T HN 0.457 nan 8.240 nan 0.000 0.443 132 L N 3.070 124.283 121.223 -0.018 0.000 2.356 132 L HA 0.549 4.891 4.340 0.003 0.000 0.277 132 L C 0.144 177.033 176.870 0.032 0.000 0.996 132 L CA -0.778 54.047 54.840 -0.025 0.000 0.822 132 L CB 2.015 44.032 42.059 -0.070 0.000 1.256 132 L HN 0.554 nan 8.230 nan 0.000 0.413 133 T N 1.280 115.868 114.554 0.057 0.000 2.823 133 T HA 0.498 4.850 4.350 0.003 0.000 0.279 133 T C 0.344 175.210 174.700 0.277 0.000 0.998 133 T CA -0.547 61.642 62.100 0.150 0.000 0.994 133 T CB 1.772 70.744 68.868 0.175 0.000 0.960 133 T HN 0.699 nan 8.240 nan 0.000 0.448 134 G N 0.651 109.617 108.800 0.278 0.000 2.444 134 G HA2 0.623 4.584 3.960 0.003 0.000 0.268 134 G HA3 0.623 4.584 3.960 0.003 0.000 0.268 134 G C 0.126 175.246 174.900 0.366 0.000 1.203 134 G CA -0.014 45.285 45.100 0.330 0.000 0.835 134 G HN 1.022 nan 8.290 nan 0.000 0.543 135 G N -0.297 108.707 108.800 0.339 0.000 2.364 135 G HA2 0.605 4.566 3.960 0.003 0.000 0.286 135 G HA3 0.605 4.566 3.960 0.003 0.000 0.286 135 G C -1.602 173.345 174.900 0.078 0.000 1.241 135 G CA -0.219 44.831 45.100 -0.084 0.000 0.887 135 G HN 1.382 nan 8.290 nan 0.000 0.484 136 Y N -2.619 117.538 120.300 -0.238 0.000 2.562 136 Y HA 0.807 5.358 4.550 0.003 0.000 0.345 136 Y C -1.030 174.880 175.900 0.016 0.000 1.045 136 Y CA -1.953 56.138 58.100 -0.015 0.000 1.028 136 Y CB 1.578 40.018 38.460 -0.033 0.000 1.297 136 Y HN 0.759 nan 8.280 nan 0.000 0.463 137 W N 2.173 123.530 121.300 0.095 0.000 2.578 137 W HA 0.836 5.497 4.660 0.001 0.000 0.364 137 W C -0.916 175.547 176.519 -0.092 0.000 1.144 137 W CA -0.446 56.846 57.345 -0.088 0.000 1.242 137 W CB 1.968 31.198 29.460 -0.383 0.000 1.382 137 W HN 0.952 nan 8.180 nan 0.000 0.625 138 A N 0.000 122.333 122.820 -0.811 0.000 2.254 138 A HA 0.000 4.322 4.320 0.003 0.000 0.244 138 A CA 0.000 51.621 52.037 -0.692 0.000 0.836 138 A CB 0.000 18.717 19.000 -0.472 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486