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 2bw8_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 V N -1.668 118.258 119.914 0.020 0.000 2.789 3 V HA 0.881 5.000 4.120 -0.002 0.000 0.311 3 V C -0.526 175.572 176.094 0.006 0.000 1.073 3 V CA -0.898 61.408 62.300 0.010 0.000 0.921 3 V CB 1.761 33.589 31.823 0.008 0.000 1.009 3 V HN 1.264 nan 8.190 nan 0.000 0.426 4 E N 3.157 123.355 120.200 -0.003 0.000 2.175 4 E HA 0.645 4.994 4.350 -0.002 0.000 0.278 4 E C -1.447 175.139 176.600 -0.022 0.000 0.969 4 E CA -0.783 55.611 56.400 -0.011 0.000 0.796 4 E CB 1.681 31.373 29.700 -0.013 0.000 1.104 4 E HN 0.817 nan 8.360 nan 0.000 0.395 5 L N 4.743 125.944 121.223 -0.037 0.000 2.305 5 L HA 0.394 4.733 4.340 -0.002 0.000 0.284 5 L C -0.112 176.723 176.870 -0.059 0.000 1.013 5 L CA -0.813 53.998 54.840 -0.047 0.000 0.819 5 L CB 1.422 43.443 42.059 -0.063 0.000 1.227 5 L HN 0.770 nan 8.230 nan 0.000 0.417 6 c N 1.132 119.700 118.600 -0.054 0.000 3.559 6 c HA 0.234 4.803 4.570 -0.002 0.000 0.314 6 c C 1.401 175.443 174.090 -0.079 0.000 1.419 6 c CA -0.558 55.731 56.329 -0.067 0.000 1.775 6 c CB 0.324 42.800 42.510 -0.056 0.000 2.430 6 c HN 0.938 nan 8.230 nan 0.000 0.686 7 G N 0.217 108.978 108.800 -0.066 0.000 2.442 7 G HA2 0.264 4.223 3.960 -0.002 0.000 0.249 7 G HA3 0.264 4.223 3.960 -0.002 0.000 0.249 7 G C 0.792 175.604 174.900 -0.147 0.000 1.263 7 G CA -0.181 44.875 45.100 -0.073 0.000 0.846 7 G HN 0.467 nan 8.290 nan 0.000 0.555 8 R N 1.040 121.389 120.500 -0.253 0.000 2.117 8 R HA -0.126 4.213 4.340 -0.002 0.000 0.243 8 R C 0.769 176.628 176.300 -0.734 0.000 1.143 8 R CA 1.650 57.413 56.100 -0.561 0.000 0.968 8 R CB -0.078 29.767 30.300 -0.759 0.000 0.863 8 R HN 0.752 nan 8.270 nan 0.000 0.444 9 W N 0.373 121.666 121.300 -0.012 0.000 2.771 9 W HA 0.257 4.916 4.660 -0.001 0.000 0.412 9 W C -0.534 175.975 176.519 -0.016 0.000 0.965 9 W CA -1.219 56.118 57.345 -0.012 0.000 2.045 9 W CB 0.495 29.947 29.460 -0.012 0.000 1.176 9 W HN -0.136 nan 8.180 nan 0.000 0.634 10 D N 1.508 121.963 120.400 0.092 0.000 2.423 10 D HA 0.426 5.065 4.640 -0.002 0.000 0.238 10 D C 0.206 176.531 176.300 0.041 0.000 1.142 10 D CA 0.784 54.816 54.000 0.053 0.000 0.884 10 D CB 1.272 42.069 40.800 -0.006 0.000 1.199 10 D HN 0.070 nan 8.370 nan 0.000 0.438 11 A N 1.591 124.431 122.820 0.034 0.000 2.612 11 A HA 0.767 5.086 4.320 -0.002 0.000 0.293 11 A C -1.032 176.555 177.584 0.005 0.000 1.075 11 A CA -0.703 51.345 52.037 0.018 0.000 0.680 11 A CB 1.681 20.721 19.000 0.067 0.000 1.279 11 A HN 0.349 nan 8.150 nan 0.000 0.411 12 R N 0.753 121.245 120.500 -0.013 0.000 2.548 12 R HA 0.454 4.793 4.340 -0.002 0.000 0.280 12 R C -1.769 174.522 176.300 -0.015 0.000 1.061 12 R CA -0.439 55.656 56.100 -0.008 0.000 0.915 12 R CB 1.467 31.763 30.300 -0.007 0.000 1.210 12 R HN 0.823 nan 8.270 nan 0.000 0.442 13 D N 2.803 123.198 120.400 -0.009 0.000 2.350 13 D HA 0.279 4.918 4.640 -0.002 0.000 0.249 13 D C 0.050 176.356 176.300 0.010 0.000 1.119 13 D CA 0.213 54.203 54.000 -0.016 0.000 0.886 13 D CB 1.351 42.142 40.800 -0.014 0.000 1.195 13 D HN 0.290 nan 8.370 nan 0.000 0.437 14 V N -2.155 117.779 119.914 0.033 0.000 3.158 14 V HA 0.768 4.887 4.120 -0.002 0.000 0.311 14 V C 0.162 176.307 176.094 0.085 0.000 1.181 14 V CA -0.768 61.578 62.300 0.075 0.000 1.054 14 V CB 1.259 33.156 31.823 0.123 0.000 1.085 14 V HN 0.725 nan 8.190 nan 0.000 0.446 15 A N 0.549 123.430 122.820 0.102 0.000 2.560 15 A HA 0.210 4.529 4.320 -0.002 0.000 0.299 15 A C 1.931 179.516 177.584 0.002 0.000 1.484 15 A CA 1.427 53.513 52.037 0.082 0.000 0.749 15 A CB -1.793 17.309 19.000 0.170 0.000 1.072 15 A HN 3.205 nan 8.150 nan 0.000 0.426 16 G N -1.824 106.979 108.800 0.006 0.000 2.168 16 G HA2 0.213 4.172 3.960 -0.002 0.000 0.257 16 G HA3 0.213 4.172 3.960 -0.002 0.000 0.257 16 G C 1.202 176.083 174.900 -0.031 0.000 0.997 16 G CA 1.004 46.097 45.100 -0.012 0.000 0.708 16 G HN 3.026 nan 8.290 nan 0.000 0.520 17 G N -1.040 107.738 108.800 -0.037 0.000 2.175 17 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.244 17 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.244 17 G C 1.026 175.866 174.900 -0.100 0.000 0.982 17 G CA 1.267 46.336 45.100 -0.052 0.000 0.641 17 G HN 1.144 nan 8.290 nan 0.000 0.527 18 R N -0.660 119.733 120.500 -0.179 0.000 2.115 18 R HA 0.194 4.533 4.340 -0.002 0.000 0.230 18 R C 0.619 176.675 176.300 -0.406 0.000 1.111 18 R CA 1.172 57.067 56.100 -0.341 0.000 0.976 18 R CB -0.062 29.887 30.300 -0.584 0.000 0.870 18 R HN 0.515 nan 8.270 nan 0.000 0.445 19 Y N -1.443 118.920 120.300 0.105 0.000 2.662 19 Y HA 0.495 5.044 4.550 -0.002 0.000 0.335 19 Y C -0.464 175.353 175.900 -0.138 0.000 1.066 19 Y CA -1.436 56.697 58.100 0.055 0.000 1.116 19 Y CB 1.518 40.094 38.460 0.192 0.000 1.308 19 Y HN -0.210 nan 8.280 nan 0.000 0.502 20 R N 0.483 120.875 120.500 -0.180 0.000 2.604 20 R HA 0.720 5.059 4.340 -0.002 0.000 0.281 20 R C -2.420 173.724 176.300 -0.261 0.000 1.020 20 R CA -0.605 55.309 56.100 -0.309 0.000 0.899 20 R CB 1.931 31.883 30.300 -0.579 0.000 1.205 20 R HN 0.532 nan 8.270 nan 0.000 0.450 21 V N 6.073 125.911 119.914 -0.126 0.000 2.435 21 V HA 0.507 4.626 4.120 -0.002 0.000 0.290 21 V C -0.003 176.011 176.094 -0.133 0.000 1.030 21 V CA -0.640 61.570 62.300 -0.149 0.000 0.881 21 V CB 1.530 33.267 31.823 -0.145 0.000 0.983 21 V HN 0.656 nan 8.190 nan 0.000 0.445 22 I N 0.876 121.347 120.570 -0.166 0.000 2.545 22 I HA 0.625 4.794 4.170 -0.002 0.000 0.292 22 I C 0.658 176.657 176.117 -0.198 0.000 1.040 22 I CA -0.650 60.587 61.300 -0.104 0.000 1.068 22 I CB 1.948 39.934 38.000 -0.024 0.000 1.251 22 I HN 0.375 nan 8.210 nan 0.000 0.424 23 N N 3.443 122.058 118.700 -0.141 0.000 2.171 23 N HA -0.175 4.564 4.740 -0.002 0.000 0.184 23 N C 0.702 176.141 175.510 -0.119 0.000 1.021 23 N CA 1.325 54.275 53.050 -0.167 0.000 0.854 23 N CB -0.225 38.179 38.487 -0.139 0.000 0.994 23 N HN 0.884 nan 8.380 nan 0.000 0.426 24 N N -0.648 118.018 118.700 -0.057 0.000 2.696 24 N HA -0.163 4.576 4.740 -0.002 0.000 0.256 24 N C -1.486 173.996 175.510 -0.046 0.000 1.031 24 N CA 0.335 53.412 53.050 0.046 0.000 0.730 24 N CB -1.197 37.382 38.487 0.154 0.000 0.894 24 N HN 0.007 nan 8.380 nan 0.000 0.544 25 V N 3.254 122.951 119.914 -0.361 0.000 2.153 25 V HA 0.098 4.217 4.120 -0.002 0.000 0.250 25 V C 1.665 177.458 176.094 -0.502 0.000 1.334 25 V CA -0.086 61.973 62.300 -0.402 0.000 1.249 25 V CB -0.710 30.897 31.823 -0.360 0.000 1.371 25 V HN 0.601 nan 8.190 nan 0.000 0.498 26 W N 2.279 123.403 121.300 -0.292 0.000 2.863 26 W HA 0.277 4.937 4.660 -0.000 0.000 0.258 26 W C 0.805 177.298 176.519 -0.045 0.000 1.298 26 W CA 0.490 57.794 57.345 -0.069 0.000 1.451 26 W CB 0.063 29.586 29.460 0.105 0.000 1.107 26 W HN 0.566 nan 8.180 nan 0.000 0.641 27 G N 0.715 109.058 108.800 -0.761 0.000 3.863 27 G HA2 0.493 4.452 3.960 -0.002 0.000 0.290 27 G HA3 0.493 4.452 3.960 -0.002 0.000 0.290 27 G C -0.193 174.443 174.900 -0.441 0.000 1.018 27 G CA 0.376 45.060 45.100 -0.693 0.000 0.824 27 G HN 0.352 nan 8.290 nan 0.000 0.507 28 A N -0.558 122.059 122.820 -0.338 0.000 2.566 28 A HA 0.672 4.991 4.320 -0.002 0.000 0.290 28 A C -0.030 177.465 177.584 -0.148 0.000 1.071 28 A CA -0.444 51.462 52.037 -0.218 0.000 0.658 28 A CB 0.676 19.530 19.000 -0.243 0.000 1.285 28 A HN -0.060 nan 8.150 nan 0.000 0.427 29 E N 0.260 120.413 120.200 -0.079 0.000 2.476 29 E HA 0.079 4.428 4.350 -0.002 0.000 0.199 29 E C 0.298 176.877 176.600 -0.036 0.000 1.021 29 E CA 0.812 57.176 56.400 -0.060 0.000 0.907 29 E CB 0.353 30.031 29.700 -0.037 0.000 0.974 29 E HN 0.823 nan 8.360 nan 0.000 0.489 30 T N 0.324 114.886 114.554 0.013 0.000 2.926 30 T HA 0.395 4.744 4.350 -0.002 0.000 0.307 30 T C 0.519 175.212 174.700 -0.011 0.000 1.059 30 T CA -0.463 61.654 62.100 0.028 0.000 1.122 30 T CB 1.523 70.459 68.868 0.113 0.000 0.972 30 T HN 0.065 nan 8.240 nan 0.000 0.545 31 A N 1.981 124.739 122.820 -0.103 0.000 2.462 31 A HA 0.482 4.801 4.320 -0.002 0.000 0.243 31 A C 0.280 177.731 177.584 -0.222 0.000 1.076 31 A CA -0.477 51.481 52.037 -0.132 0.000 0.773 31 A CB 0.131 19.062 19.000 -0.114 0.000 1.010 31 A HN 0.949 nan 8.150 nan 0.000 0.493 32 Q N 0.733 120.446 119.800 -0.145 0.000 2.320 32 Q HA 0.531 4.870 4.340 -0.002 0.000 0.272 32 Q C -1.977 173.966 176.000 -0.095 0.000 1.023 32 Q CA -0.589 55.133 55.803 -0.136 0.000 0.855 32 Q CB 1.910 30.636 28.738 -0.019 0.000 1.367 32 Q HN 0.834 nan 8.270 nan 0.000 0.406 33 c N 3.895 122.444 118.600 -0.086 0.000 2.712 33 c HA 0.808 5.377 4.570 -0.002 0.000 0.308 33 c C -0.553 173.506 174.090 -0.052 0.000 1.201 33 c CA -0.728 55.560 56.329 -0.069 0.000 1.554 33 c CB 0.937 43.411 42.510 -0.059 0.000 2.117 33 c HN 0.819 nan 8.230 nan 0.000 0.480 34 I N -0.657 119.880 120.570 -0.054 0.000 2.730 34 I HA 0.697 4.866 4.170 -0.002 0.000 0.298 34 I C -0.760 175.358 176.117 0.002 0.000 1.089 34 I CA -0.433 60.856 61.300 -0.018 0.000 1.041 34 I CB 1.909 39.834 38.000 -0.126 0.000 1.235 34 I HN 0.718 nan 8.210 nan 0.000 0.423 35 E N 4.605 124.842 120.200 0.061 0.000 2.133 35 E HA 0.582 4.931 4.350 -0.002 0.000 0.274 35 E C -1.629 175.036 176.600 0.109 0.000 0.930 35 E CA -0.702 55.731 56.400 0.054 0.000 0.770 35 E CB 1.914 31.638 29.700 0.040 0.000 1.104 35 E HN 0.602 nan 8.360 nan 0.000 0.403 36 V N 3.378 123.340 119.914 0.081 0.000 2.513 36 V HA 0.544 4.663 4.120 -0.002 0.000 0.299 36 V C 0.558 176.706 176.094 0.088 0.000 1.035 36 V CA -0.776 61.593 62.300 0.114 0.000 0.889 36 V CB 1.802 33.664 31.823 0.065 0.000 0.988 36 V HN 0.790 nan 8.190 nan 0.000 0.440 37 G N 2.930 111.793 108.800 0.106 0.000 2.320 37 G HA2 0.481 4.440 3.960 -0.002 0.000 0.300 37 G HA3 0.481 4.440 3.960 -0.002 0.000 0.300 37 G C 0.575 175.526 174.900 0.085 0.000 1.126 37 G CA -0.466 44.683 45.100 0.081 0.000 0.896 37 G HN 0.753 nan 8.290 nan 0.000 0.436 38 L N 1.568 122.830 121.223 0.065 0.000 2.291 38 L HA 0.001 4.340 4.340 -0.002 0.000 0.214 38 L C 2.291 179.205 176.870 0.073 0.000 1.120 38 L CA 0.643 55.520 54.840 0.063 0.000 0.799 38 L CB -0.023 42.062 42.059 0.043 0.000 0.925 38 L HN 0.402 nan 8.230 nan 0.000 0.446 39 E N -0.293 119.951 120.200 0.073 0.000 2.230 39 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 39 E C 2.126 178.791 176.600 0.109 0.000 0.987 39 E CA 1.645 58.090 56.400 0.076 0.000 0.841 39 E CB 0.017 29.753 29.700 0.060 0.000 0.783 39 E HN 0.539 nan 8.360 nan 0.000 0.481 40 T N -4.446 110.183 114.554 0.124 0.000 2.969 40 T HA 0.337 4.686 4.350 -0.002 0.000 0.250 40 T C 1.575 176.398 174.700 0.204 0.000 1.021 40 T CA 0.705 62.901 62.100 0.161 0.000 1.003 40 T CB 0.747 69.691 68.868 0.126 0.000 1.040 40 T HN 0.178 nan 8.240 nan 0.000 0.492 41 G N 2.043 110.951 108.800 0.180 0.000 2.176 41 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 41 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 41 G C -0.103 174.932 174.900 0.225 0.000 0.979 41 G CA -0.125 45.094 45.100 0.200 0.000 0.641 41 G HN 0.622 nan 8.290 nan 0.000 0.530 42 N N 0.638 119.437 118.700 0.165 0.000 2.454 42 N HA 0.542 5.281 4.740 -0.002 0.000 0.254 42 N C -0.064 175.555 175.510 0.180 0.000 1.228 42 N CA 0.971 54.084 53.050 0.105 0.000 0.900 42 N CB 0.299 38.821 38.487 0.057 0.000 1.089 42 N HN 0.740 nan 8.380 nan 0.000 0.449 43 F N -2.220 117.766 119.950 0.060 0.000 2.631 43 F HA 0.612 5.138 4.527 -0.002 0.000 0.308 43 F C -0.730 175.092 175.800 0.037 0.000 1.097 43 F CA -0.914 57.109 58.000 0.038 0.000 0.952 43 F CB 1.095 40.111 39.000 0.028 0.000 1.307 43 F HN 0.086 nan 8.300 nan 0.000 0.450 44 T N 3.337 118.033 114.554 0.236 0.000 2.863 44 T HA 0.566 4.915 4.350 -0.002 0.000 0.285 44 T C -0.323 174.473 174.700 0.160 0.000 1.009 44 T CA -0.549 61.605 62.100 0.091 0.000 0.989 44 T CB 1.596 70.464 68.868 -0.001 0.000 1.004 44 T HN 0.601 nan 8.240 nan 0.000 0.455 45 I N 3.389 123.998 120.570 0.065 0.000 2.363 45 I HA 0.143 4.312 4.170 -0.002 0.000 0.292 45 I C 1.749 177.841 176.117 -0.043 0.000 1.075 45 I CA -0.206 61.108 61.300 0.024 0.000 1.333 45 I CB 1.010 38.981 38.000 -0.049 0.000 1.415 45 I HN 0.837 nan 8.210 nan 0.000 0.502 46 T N 2.766 117.302 114.554 -0.031 0.000 3.057 46 T HA 0.119 4.468 4.350 -0.002 0.000 0.254 46 T C 0.772 175.434 174.700 -0.064 0.000 1.094 46 T CA 0.002 62.074 62.100 -0.047 0.000 1.088 46 T CB 0.263 69.113 68.868 -0.031 0.000 0.934 46 T HN 0.568 nan 8.240 nan 0.000 0.497 47 R N 0.156 120.610 120.500 -0.078 0.000 2.548 47 R HA 0.630 4.969 4.340 -0.002 0.000 0.280 47 R C -2.289 173.920 176.300 -0.151 0.000 1.061 47 R CA -0.519 55.519 56.100 -0.104 0.000 0.915 47 R CB 1.813 32.056 30.300 -0.096 0.000 1.210 47 R HN 0.197 nan 8.270 nan 0.000 0.442 48 A N 3.602 126.303 122.820 -0.198 0.000 2.667 48 A HA 0.268 4.587 4.320 -0.002 0.000 0.291 48 A C -1.154 176.208 177.584 -0.370 0.000 1.123 48 A CA -0.691 51.134 52.037 -0.354 0.000 0.832 48 A CB 1.049 19.933 19.000 -0.193 0.000 1.396 48 A HN 0.787 nan 8.150 nan 0.000 0.401 49 D N 1.273 121.386 120.400 -0.478 0.000 2.325 49 D HA 0.063 4.702 4.640 -0.002 0.000 0.225 49 D C 0.194 176.380 176.300 -0.189 0.000 1.096 49 D CA 0.358 54.200 54.000 -0.264 0.000 0.844 49 D CB -0.044 40.648 40.800 -0.180 0.000 0.925 49 D HN 0.632 nan 8.370 nan 0.000 0.513 50 H N 0.900 119.957 119.070 -0.022 0.000 2.871 50 H HA 0.180 4.735 4.556 -0.002 0.000 0.355 50 H C 0.195 175.537 175.328 0.023 0.000 1.092 50 H CA 0.568 56.608 56.048 -0.014 0.000 1.420 50 H CB 0.948 30.698 29.762 -0.020 0.000 1.400 50 H HN -0.049 nan 8.280 nan 0.000 0.604 51 D N 1.656 122.150 120.400 0.156 0.000 3.036 51 D HA -0.015 4.624 4.640 -0.002 0.000 0.244 51 D C -0.016 176.339 176.300 0.092 0.000 1.337 51 D CA -0.267 53.801 54.000 0.114 0.000 0.829 51 D CB -0.245 40.598 40.800 0.072 0.000 1.478 51 D HN 0.600 nan 8.370 nan 0.000 0.570 52 N N 0.603 119.366 118.700 0.104 0.000 2.314 52 N HA 0.157 4.896 4.740 -0.002 0.000 0.200 52 N C 1.223 176.795 175.510 0.103 0.000 1.135 52 N CA 0.532 53.618 53.050 0.060 0.000 0.835 52 N CB 0.611 39.079 38.487 -0.031 0.000 0.989 52 N HN 0.573 nan 8.380 nan 0.000 0.478 53 G N 1.823 110.699 108.800 0.128 0.000 2.565 53 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.295 53 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.295 53 G C 0.405 175.421 174.900 0.193 0.000 1.165 53 G CA 0.223 45.395 45.100 0.119 0.000 0.977 53 G HN 0.428 nan 8.290 nan 0.000 0.546 54 N N 2.363 121.169 118.700 0.176 0.000 2.280 54 N HA 0.089 4.828 4.740 -0.002 0.000 0.192 54 N C 0.082 175.831 175.510 0.399 0.000 1.109 54 N CA 0.221 53.411 53.050 0.233 0.000 0.855 54 N CB 0.055 38.611 38.487 0.115 0.000 0.974 54 N HN 0.473 nan 8.380 nan 0.000 0.482 55 N N 0.576 119.441 118.700 0.274 0.000 2.405 55 N HA 0.207 4.946 4.740 -0.002 0.000 0.299 55 N C -0.247 175.142 175.510 -0.202 0.000 1.075 55 N CA -0.385 52.720 53.050 0.091 0.000 0.884 55 N CB 2.490 40.965 38.487 -0.021 0.000 1.194 55 N HN -0.263 nan 8.380 nan 0.000 0.491 56 V N 1.690 121.290 119.914 -0.524 0.000 2.585 56 V HA 0.077 4.196 4.120 -0.002 0.000 0.296 56 V C 1.397 176.943 176.094 -0.912 0.000 1.035 56 V CA 0.229 61.936 62.300 -0.988 0.000 1.084 56 V CB 0.832 32.185 31.823 -0.783 0.000 0.953 56 V HN 0.875 nan 8.190 nan 0.000 0.483 57 A N 4.170 126.505 122.820 -0.808 0.000 1.943 57 A HA 0.694 5.013 4.320 -0.002 0.000 0.213 57 A C 0.960 177.940 177.584 -1.006 0.000 1.181 57 A CA 1.014 52.548 52.037 -0.839 0.000 0.653 57 A CB 0.093 18.617 19.000 -0.792 0.000 0.833 57 A HN 1.281 nan 8.150 nan 0.000 0.451 58 A N -2.578 119.754 122.820 -0.812 0.000 2.601 58 A HA 0.564 4.883 4.320 -0.002 0.000 0.291 58 A C -1.644 175.925 177.584 -0.024 0.000 1.075 58 A CA -0.294 51.444 52.037 -0.500 0.000 0.671 58 A CB 0.439 19.209 19.000 -0.384 0.000 1.277 58 A HN 0.903 nan 8.150 nan 0.000 0.417 59 Y N 1.577 121.932 120.300 0.091 0.000 2.513 59 Y HA 0.436 4.985 4.550 -0.002 0.000 0.341 59 Y C -2.775 173.200 175.900 0.124 0.000 1.075 59 Y CA -2.557 55.656 58.100 0.188 0.000 1.190 59 Y CB 1.430 40.099 38.460 0.349 0.000 1.111 59 Y HN 0.452 nan 8.280 nan 0.000 0.644 60 P HA 0.374 nan 4.420 nan 0.000 0.267 60 P C -0.647 176.404 177.300 -0.415 0.000 1.205 60 P CA 0.544 63.507 63.100 -0.228 0.000 0.765 60 P CB 1.624 33.264 31.700 -0.100 0.000 0.828 61 A N 3.742 126.259 122.820 -0.505 0.000 2.610 61 A HA 0.703 5.022 4.320 -0.002 0.000 0.291 61 A C -1.530 175.870 177.584 -0.306 0.000 1.086 61 A CA -0.726 51.016 52.037 -0.490 0.000 0.677 61 A CB 1.256 19.801 19.000 -0.757 0.000 1.278 61 A HN 0.546 nan 8.150 nan 0.000 0.414 62 I N 0.743 121.107 120.570 -0.343 0.000 2.530 62 I HA 0.823 4.992 4.170 -0.002 0.000 0.297 62 I C -1.261 174.624 176.117 -0.388 0.000 1.011 62 I CA -0.881 60.193 61.300 -0.377 0.000 1.107 62 I CB 1.716 39.390 38.000 -0.543 0.000 1.285 62 I HN 0.879 nan 8.210 nan 0.000 0.436 63 Y N 5.022 125.231 120.300 -0.152 0.000 2.625 63 Y HA 0.663 5.212 4.550 -0.002 0.000 0.338 63 Y C -2.127 174.074 175.900 0.502 0.000 1.123 63 Y CA -1.496 56.684 58.100 0.134 0.000 1.046 63 Y CB 1.172 39.713 38.460 0.136 0.000 1.299 63 Y HN 0.487 nan 8.280 nan 0.000 0.464 64 F N 1.822 122.132 119.950 0.600 0.000 2.518 64 F HA 0.789 5.315 4.527 -0.002 0.000 0.323 64 F C 0.225 176.300 175.800 0.458 0.000 1.129 64 F CA 0.392 58.695 58.000 0.506 0.000 0.920 64 F CB 1.518 40.828 39.000 0.518 0.000 1.160 64 F HN 1.210 nan 8.300 nan 0.000 0.440 65 G N 3.012 111.743 108.800 -0.116 0.000 2.408 65 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.204 65 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.204 65 G C -1.685 173.350 174.900 0.225 0.000 1.186 65 G CA -0.497 44.566 45.100 -0.062 0.000 1.139 65 G HN 0.919 nan 8.290 nan 0.000 0.563 66 c N 0.055 118.777 118.600 0.204 0.000 2.316 66 c HA 0.707 5.276 4.570 -0.002 0.000 0.324 66 c C -0.036 174.112 174.090 0.097 0.000 1.226 66 c CA -0.473 55.970 56.329 0.191 0.000 1.450 66 c CB 0.019 42.603 42.510 0.124 0.000 2.123 66 c HN 0.878 nan 8.230 nan 0.000 0.454 67 H N 2.174 121.168 119.070 -0.127 0.000 2.597 67 H HA 0.258 4.812 4.556 -0.002 0.000 0.303 67 H C 0.197 175.530 175.328 0.008 0.000 1.057 67 H CA -0.005 55.900 56.048 -0.237 0.000 1.261 67 H CB 0.272 29.540 29.762 -0.823 0.000 1.397 67 H HN 0.841 nan 8.280 nan 0.000 0.461 68 W N 4.481 125.411 121.300 -0.617 0.000 6.351 68 W HA -0.257 4.403 4.660 -0.000 0.000 0.403 68 W C 1.083 177.379 176.519 -0.371 0.000 1.540 68 W CA 1.471 58.440 57.345 -0.626 0.000 1.055 68 W CB -1.583 27.489 29.460 -0.646 0.000 2.721 68 W HN 1.146 nan 8.180 nan 0.000 1.542 69 G N -1.369 107.303 108.800 -0.214 0.000 2.253 69 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.251 69 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.251 69 G C 0.264 175.159 174.900 -0.008 0.000 0.998 69 G CA 0.170 45.197 45.100 -0.121 0.000 0.621 69 G HN 1.372 nan 8.290 nan 0.000 0.524 70 A N 0.297 123.163 122.820 0.076 0.000 2.391 70 A HA 0.619 4.938 4.320 -0.002 0.000 0.316 70 A C 0.642 178.370 177.584 0.240 0.000 1.381 70 A CA 0.417 52.545 52.037 0.152 0.000 0.998 70 A CB -0.005 19.126 19.000 0.218 0.000 1.147 70 A HN 0.926 nan 8.150 nan 0.000 0.545 71 c N 2.023 120.710 118.600 0.145 0.000 2.364 71 c HA 0.729 5.298 4.570 -0.002 0.000 0.356 71 c C 1.426 175.562 174.090 0.077 0.000 1.201 71 c CA -0.206 56.205 56.329 0.136 0.000 2.227 71 c CB 1.001 43.536 42.510 0.041 0.000 2.387 71 c HN 0.928 nan 8.230 nan 0.000 0.546 72 T N -0.301 114.266 114.554 0.022 0.000 2.770 72 T HA 0.287 4.636 4.350 -0.002 0.000 0.281 72 T C 0.195 174.847 174.700 -0.081 0.000 0.981 72 T CA -0.390 61.667 62.100 -0.071 0.000 0.955 72 T CB 0.677 69.468 68.868 -0.127 0.000 1.060 72 T HN 0.675 nan 8.240 nan 0.000 0.531 73 S N 0.647 116.299 115.700 -0.080 0.000 2.489 73 S HA 0.175 4.644 4.470 -0.002 0.000 0.277 73 S C 0.663 175.223 174.600 -0.066 0.000 1.230 73 S CA -0.387 57.776 58.200 -0.062 0.000 1.053 73 S CB -1.174 61.999 63.200 -0.045 0.000 0.955 73 S HN 0.956 nan 8.310 nan 0.000 0.488 74 N N 2.599 121.266 118.700 -0.055 0.000 2.714 74 N HA -0.214 4.525 4.740 -0.002 0.000 0.252 74 N C 0.873 176.356 175.510 -0.045 0.000 1.014 74 N CA 0.489 53.517 53.050 -0.036 0.000 0.735 74 N CB -0.888 37.594 38.487 -0.009 0.000 0.924 74 N HN 0.749 nan 8.380 nan 0.000 0.540 75 S N -0.897 114.708 115.700 -0.159 0.000 2.461 75 S HA 0.154 4.623 4.470 -0.002 0.000 0.228 75 S C 1.702 176.239 174.600 -0.105 0.000 1.005 75 S CA 1.371 59.359 58.200 -0.354 0.000 0.942 75 S CB 0.343 63.038 63.200 -0.842 0.000 0.776 75 S HN 0.978 nan 8.310 nan 0.000 0.514 76 G N 0.622 109.391 108.800 -0.051 0.000 2.176 76 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.253 76 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.253 76 G C -0.078 174.824 174.900 0.004 0.000 0.979 76 G CA 0.441 45.550 45.100 0.015 0.000 0.641 76 G HN 0.552 nan 8.290 nan 0.000 0.530 77 L N 1.555 122.742 121.223 -0.060 0.000 2.334 77 L HA 0.586 4.925 4.340 -0.002 0.000 0.270 77 L C -1.548 175.282 176.870 -0.068 0.000 1.018 77 L CA -2.399 52.411 54.840 -0.049 0.000 0.811 77 L CB 1.547 43.563 42.059 -0.072 0.000 1.271 77 L HN -0.057 nan 8.230 nan 0.000 0.443 78 P HA 0.233 nan 4.420 nan 0.000 0.275 78 P C -1.279 176.057 177.300 0.060 0.000 1.228 78 P CA -0.414 62.599 63.100 -0.145 0.000 0.786 78 P CB 1.411 32.826 31.700 -0.475 0.000 0.927 79 R N 1.301 121.896 120.500 0.159 0.000 2.651 79 R HA 0.353 4.692 4.340 -0.002 0.000 0.278 79 R C -0.155 176.234 176.300 0.148 0.000 1.010 79 R CA -0.841 55.379 56.100 0.200 0.000 0.896 79 R CB 1.824 32.190 30.300 0.111 0.000 1.211 79 R HN 0.389 nan 8.270 nan 0.000 0.456 80 R N 1.867 122.353 120.500 -0.023 0.000 2.623 80 R HA 0.028 4.367 4.340 -0.002 0.000 0.271 80 R C 1.138 177.433 176.300 -0.009 0.000 1.043 80 R CA -0.208 55.774 56.100 -0.197 0.000 1.083 80 R CB 0.746 30.877 30.300 -0.281 0.000 0.974 80 R HN 0.436 nan 8.270 nan 0.000 0.436 81 V N 2.982 122.927 119.914 0.051 0.000 2.324 81 V HA -0.321 3.798 4.120 -0.002 0.000 0.250 81 V C 2.404 178.516 176.094 0.030 0.000 1.060 81 V CA 2.262 64.622 62.300 0.100 0.000 1.042 81 V CB -0.667 31.227 31.823 0.119 0.000 0.650 81 V HN 0.834 nan 8.190 nan 0.000 0.450 82 Q N -0.006 119.785 119.800 -0.016 0.000 2.437 82 Q HA -0.178 4.161 4.340 -0.002 0.000 0.210 82 Q C 1.451 177.444 176.000 -0.011 0.000 0.972 82 Q CA 1.603 57.391 55.803 -0.026 0.000 0.903 82 Q CB -0.302 28.407 28.738 -0.047 0.000 0.967 82 Q HN 0.688 nan 8.270 nan 0.000 0.486 83 E N 0.598 120.798 120.200 -0.000 0.000 2.474 83 E HA 0.201 4.550 4.350 -0.002 0.000 0.195 83 E C -0.325 176.293 176.600 0.029 0.000 1.039 83 E CA -0.264 56.144 56.400 0.012 0.000 0.881 83 E CB 0.442 30.151 29.700 0.016 0.000 0.970 83 E HN 0.335 nan 8.360 nan 0.000 0.486 84 L N 0.668 121.913 121.223 0.037 0.000 2.326 84 L HA 0.170 4.509 4.340 -0.002 0.000 0.278 84 L C 1.238 178.127 176.870 0.032 0.000 1.092 84 L CA -0.153 54.716 54.840 0.049 0.000 0.810 84 L CB 1.523 43.625 42.059 0.072 0.000 1.153 84 L HN -0.022 nan 8.230 nan 0.000 0.439 85 S N 0.611 116.329 115.700 0.030 0.000 2.545 85 S HA 0.080 4.549 4.470 -0.002 0.000 0.232 85 S C -0.042 174.568 174.600 0.016 0.000 1.070 85 S CA 0.190 58.401 58.200 0.018 0.000 0.923 85 S CB 0.309 63.519 63.200 0.016 0.000 0.806 85 S HN 0.797 nan 8.310 nan 0.000 0.506 86 D N -0.228 120.186 120.400 0.022 0.000 2.927 86 D HA 0.506 5.145 4.640 -0.002 0.000 0.219 86 D C -1.802 174.510 176.300 0.020 0.000 1.248 86 D CA -0.265 53.744 54.000 0.015 0.000 0.861 86 D CB 2.267 43.071 40.800 0.007 0.000 1.677 86 D HN 0.029 nan 8.370 nan 0.000 0.511 87 V N 4.137 124.059 119.914 0.013 0.000 2.569 87 V HA 0.641 4.760 4.120 -0.002 0.000 0.301 87 V C -0.384 175.696 176.094 -0.024 0.000 1.044 87 V CA -0.785 61.518 62.300 0.005 0.000 0.874 87 V CB 1.724 33.568 31.823 0.034 0.000 1.002 87 V HN 0.447 nan 8.190 nan 0.000 0.424 88 R N 1.805 122.270 120.500 -0.058 0.000 2.795 88 R HA 0.868 5.207 4.340 -0.002 0.000 0.275 88 R C -0.725 175.502 176.300 -0.121 0.000 0.981 88 R CA -0.643 55.415 56.100 -0.070 0.000 0.917 88 R CB 2.380 32.649 30.300 -0.052 0.000 1.202 88 R HN 0.718 nan 8.270 nan 0.000 0.469 89 T N -0.473 114.015 114.554 -0.110 0.000 2.889 89 T HA 0.541 4.890 4.350 -0.002 0.000 0.315 89 T C -1.270 173.417 174.700 -0.021 0.000 1.291 89 T CA -0.292 61.729 62.100 -0.131 0.000 1.028 89 T CB 1.485 70.281 68.868 -0.120 0.000 1.235 89 T HN 0.460 nan 8.240 nan 0.000 0.491 90 S N 1.424 117.123 115.700 -0.001 0.000 2.570 90 S HA 0.890 5.359 4.470 -0.002 0.000 0.286 90 S C -1.978 172.822 174.600 0.333 0.000 1.099 90 S CA -0.697 57.586 58.200 0.138 0.000 0.913 90 S CB 1.679 64.921 63.200 0.071 0.000 1.085 90 S HN 0.712 nan 8.310 nan 0.000 0.480 91 W N 0.990 122.378 121.300 0.147 0.000 3.464 91 W HA 0.509 5.168 4.660 -0.002 0.000 0.292 91 W C -1.829 174.757 176.519 0.112 0.000 1.262 91 W CA -0.223 57.221 57.345 0.166 0.000 1.202 91 W CB 0.841 30.450 29.460 0.248 0.000 1.334 91 W HN 0.521 nan 8.180 nan 0.000 0.561 92 T N 5.594 119.980 114.554 -0.281 0.000 2.879 92 T HA 0.652 5.001 4.350 -0.002 0.000 0.290 92 T C -0.740 173.472 174.700 -0.812 0.000 0.993 92 T CA -0.583 61.276 62.100 -0.401 0.000 0.975 92 T CB 0.836 69.597 68.868 -0.178 0.000 0.981 92 T HN 0.517 nan 8.240 nan 0.000 0.439 93 L N 0.568 121.323 121.223 -0.780 0.000 2.333 93 L HA 0.961 5.300 4.340 -0.002 0.000 0.269 93 L C -0.333 176.347 176.870 -0.316 0.000 1.010 93 L CA -0.584 53.846 54.840 -0.682 0.000 0.818 93 L CB 1.763 43.337 42.059 -0.808 0.000 1.306 93 L HN 0.378 nan 8.230 nan 0.000 0.430 94 T N 2.801 117.208 114.554 -0.245 0.000 2.788 94 T HA 0.513 4.862 4.350 -0.002 0.000 0.296 94 T C -2.542 172.015 174.700 -0.240 0.000 1.009 94 T CA -0.874 61.105 62.100 -0.201 0.000 0.949 94 T CB 1.197 69.949 68.868 -0.194 0.000 0.946 94 T HN 0.588 nan 8.240 nan 0.000 0.453 95 P HA 0.528 nan 4.420 nan 0.000 0.278 95 P C -0.506 176.720 177.300 -0.125 0.000 1.266 95 P CA -0.713 62.315 63.100 -0.121 0.000 0.807 95 P CB 1.039 32.831 31.700 0.154 0.000 1.094 96 I N -3.018 117.510 120.570 -0.069 0.000 3.067 96 I HA 0.508 4.677 4.170 -0.002 0.000 0.312 96 I C 0.925 177.185 176.117 0.239 0.000 1.073 96 I CA -0.833 60.470 61.300 0.006 0.000 1.016 96 I CB 1.843 39.766 38.000 -0.128 0.000 1.227 96 I HN 0.274 nan 8.210 nan 0.000 0.456 97 T N -2.112 112.532 114.554 0.151 0.000 3.044 97 T HA 0.155 4.504 4.350 -0.002 0.000 0.250 97 T C 0.805 175.603 174.700 0.164 0.000 1.081 97 T CA 0.563 62.750 62.100 0.145 0.000 1.040 97 T CB -0.579 68.330 68.868 0.069 0.000 0.962 97 T HN 0.879 nan 8.240 nan 0.000 0.506 98 T N -1.554 113.124 114.554 0.207 0.000 2.927 98 T HA 0.696 5.045 4.350 -0.002 0.000 0.286 98 T C 0.638 175.542 174.700 0.340 0.000 1.040 98 T CA -0.226 61.990 62.100 0.193 0.000 1.010 98 T CB 1.276 70.214 68.868 0.116 0.000 1.177 98 T HN 1.129 nan 8.240 nan 0.000 0.546 99 G N 0.498 109.446 108.800 0.247 0.000 2.796 99 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.571 99 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.571 99 G C -0.936 174.110 174.900 0.244 0.000 1.370 99 G CA -0.844 44.448 45.100 0.319 0.000 0.856 99 G HN 0.904 nan 8.290 nan 0.000 0.538 100 R N 0.546 121.223 120.500 0.296 0.000 2.388 100 R HA 0.583 4.922 4.340 -0.002 0.000 0.314 100 R C 0.043 176.605 176.300 0.436 0.000 0.959 100 R CA -0.474 55.702 56.100 0.127 0.000 0.851 100 R CB 1.285 31.633 30.300 0.079 0.000 1.168 100 R HN 0.802 nan 8.270 nan 0.000 0.472 101 W N 1.445 122.943 121.300 0.330 0.000 2.989 101 W HA 0.353 5.011 4.660 -0.002 0.000 0.344 101 W C -1.602 175.180 176.519 0.437 0.000 1.233 101 W CA -0.965 56.680 57.345 0.501 0.000 1.187 101 W CB 0.508 30.170 29.460 0.336 0.000 1.443 101 W HN 0.448 nan 8.180 nan 0.000 0.573 102 N N 0.723 119.910 118.700 0.812 0.000 2.509 102 N HA 0.735 5.474 4.740 -0.002 0.000 0.280 102 N C -1.790 174.217 175.510 0.829 0.000 1.306 102 N CA -0.769 52.613 53.050 0.553 0.000 0.782 102 N CB 1.747 40.110 38.487 -0.206 0.000 1.493 102 N HN 0.725 nan 8.380 nan 0.000 0.498 103 A N -0.544 122.700 122.820 0.707 0.000 2.310 103 A HA 0.880 5.199 4.320 -0.002 0.000 0.304 103 A C -0.978 176.893 177.584 0.479 0.000 1.231 103 A CA -0.305 52.137 52.037 0.674 0.000 0.799 103 A CB -0.073 19.376 19.000 0.748 0.000 1.162 103 A HN 1.140 nan 8.150 nan 0.000 0.486 104 A N 1.884 124.853 122.820 0.248 0.000 2.574 104 A HA 0.691 5.010 4.320 -0.002 0.000 0.297 104 A C -1.497 176.102 177.584 0.025 0.000 1.062 104 A CA -0.530 51.619 52.037 0.185 0.000 0.686 104 A CB 0.641 19.593 19.000 -0.079 0.000 1.285 104 A HN 0.686 nan 8.150 nan 0.000 0.403 105 Y N 0.662 120.978 120.300 0.027 0.000 2.301 105 Y HA 0.463 5.012 4.550 -0.001 0.000 0.328 105 Y C 0.231 176.126 175.900 -0.008 0.000 1.242 105 Y CA 0.823 58.898 58.100 -0.042 0.000 1.323 105 Y CB 1.088 39.504 38.460 -0.074 0.000 1.266 105 Y HN 0.656 nan 8.280 nan 0.000 0.527 106 D N 2.713 123.178 120.400 0.108 0.000 2.620 106 D HA 0.424 5.063 4.640 -0.002 0.000 0.252 106 D C -1.297 174.903 176.300 -0.166 0.000 1.207 106 D CA -0.251 53.683 54.000 -0.110 0.000 0.884 106 D CB 0.709 41.440 40.800 -0.115 0.000 1.262 106 D HN 0.370 nan 8.370 nan 0.000 0.552 107 I N 2.952 123.334 120.570 -0.314 0.000 2.436 107 I HA 0.435 4.604 4.170 -0.002 0.000 0.289 107 I C -0.725 175.083 176.117 -0.514 0.000 1.010 107 I CA -0.860 60.282 61.300 -0.263 0.000 1.098 107 I CB 1.526 39.494 38.000 -0.053 0.000 1.266 107 I HN 0.183 nan 8.210 nan 0.000 0.434 108 W N 5.942 126.954 121.300 -0.480 0.000 2.520 108 W HA 0.622 5.281 4.660 -0.002 0.000 0.323 108 W C -0.803 175.314 176.519 -0.671 0.000 1.062 108 W CA -0.388 56.538 57.345 -0.698 0.000 1.215 108 W CB 1.433 30.046 29.460 -1.412 0.000 1.340 108 W HN 0.156 nan 8.180 nan 0.000 0.516 109 F N 1.945 121.965 119.950 0.117 0.000 2.588 109 F HA 0.689 5.215 4.527 -0.002 0.000 0.314 109 F C 0.307 176.243 175.800 0.226 0.000 1.069 109 F CA -0.978 57.192 58.000 0.283 0.000 0.931 109 F CB 2.148 41.354 39.000 0.343 0.000 1.260 109 F HN 0.192 nan 8.300 nan 0.000 0.465 110 S N 0.774 116.743 115.700 0.447 0.000 2.588 110 S HA 0.537 5.006 4.470 -0.002 0.000 0.269 110 S C -2.865 171.732 174.600 -0.005 0.000 1.157 110 S CA -1.261 56.958 58.200 0.032 0.000 0.824 110 S CB 1.987 65.225 63.200 0.062 0.000 1.126 110 S HN 0.193 nan 8.310 nan 0.000 0.464 111 P HA 0.114 nan 4.420 nan 0.000 0.229 111 P C 0.437 177.913 177.300 0.293 0.000 1.160 111 P CA 0.754 63.839 63.100 -0.025 0.000 0.777 111 P CB -0.161 31.480 31.700 -0.098 0.000 0.814 112 V N -4.911 115.118 119.914 0.192 0.000 3.103 112 V HA 0.487 4.606 4.120 -0.002 0.000 0.318 112 V C 1.365 177.405 176.094 -0.089 0.000 1.114 112 V CA -0.212 62.133 62.300 0.074 0.000 1.020 112 V CB 0.970 32.778 31.823 -0.025 0.000 1.085 112 V HN -0.078 nan 8.190 nan 0.000 0.446 113 T N -2.008 112.347 114.554 -0.331 0.000 3.081 113 T HA 0.100 4.449 4.350 -0.002 0.000 0.255 113 T C 0.724 175.366 174.700 -0.097 0.000 1.113 113 T CA 0.576 62.435 62.100 -0.402 0.000 1.082 113 T CB -0.471 68.094 68.868 -0.505 0.000 0.939 113 T HN 0.672 nan 8.240 nan 0.000 0.506 114 N N 2.106 120.725 118.700 -0.135 0.000 2.422 114 N HA 0.238 4.977 4.740 -0.002 0.000 0.266 114 N C 0.412 175.716 175.510 -0.345 0.000 1.007 114 N CA -0.134 52.806 53.050 -0.183 0.000 0.941 114 N CB 1.695 40.080 38.487 -0.170 0.000 1.115 114 N HN 0.345 nan 8.380 nan 0.000 0.492 115 S N 0.975 116.397 115.700 -0.464 0.000 2.593 115 S HA 0.182 4.651 4.470 -0.002 0.000 0.236 115 S C 1.613 175.735 174.600 -0.796 0.000 0.991 115 S CA -0.115 57.548 58.200 -0.894 0.000 0.963 115 S CB 0.157 62.658 63.200 -1.164 0.000 0.865 115 S HN 0.516 nan 8.310 nan 0.000 0.488 116 G N 2.827 111.355 108.800 -0.453 0.000 2.469 116 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.220 116 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.220 116 G C 1.061 175.791 174.900 -0.284 0.000 1.136 116 G CA 0.810 45.727 45.100 -0.305 0.000 0.759 116 G HN 0.657 nan 8.290 nan 0.000 0.562 117 N N -0.283 118.194 118.700 -0.371 0.000 2.320 117 N HA 0.359 5.098 4.740 -0.002 0.000 0.237 117 N C 0.945 176.179 175.510 -0.460 0.000 1.129 117 N CA 0.483 53.363 53.050 -0.283 0.000 0.854 117 N CB 0.111 38.471 38.487 -0.212 0.000 1.083 117 N HN 0.415 nan 8.380 nan 0.000 0.504 118 G N 0.802 108.980 108.800 -1.036 0.000 2.587 118 G HA2 -0.289 3.671 3.960 -0.002 0.000 0.212 118 G HA3 -0.289 3.671 3.960 -0.002 0.000 0.212 118 G C -0.826 173.020 174.900 -1.757 0.000 1.327 118 G CA -0.344 43.771 45.100 -1.643 0.000 0.898 118 G HN 0.363 nan 8.290 nan 0.000 0.551 119 Y N 0.962 120.708 120.300 -0.924 0.000 2.672 119 Y HA 0.567 5.116 4.550 -0.002 0.000 0.272 119 Y C 1.274 177.036 175.900 -0.231 0.000 1.055 119 Y CA -0.053 57.669 58.100 -0.629 0.000 1.151 119 Y CB 0.514 38.562 38.460 -0.686 0.000 1.190 119 Y HN 0.495 nan 8.280 nan 0.000 0.574 120 S N 0.791 116.477 115.700 -0.023 0.000 2.552 120 S HA 0.290 4.759 4.470 -0.002 0.000 0.289 120 S C 1.389 176.044 174.600 0.092 0.000 1.304 120 S CA 1.080 59.397 58.200 0.196 0.000 1.063 120 S CB 0.456 63.728 63.200 0.120 0.000 0.848 120 S HN 0.964 nan 8.310 nan 0.000 0.499 121 G N 1.842 110.741 108.800 0.164 0.000 2.179 121 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 121 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 121 G C 0.427 175.201 174.900 -0.210 0.000 0.977 121 G CA 0.287 45.412 45.100 0.042 0.000 0.641 121 G HN 1.087 nan 8.290 nan 0.000 0.533 122 G N -0.587 108.134 108.800 -0.133 0.000 3.134 122 G HA2 0.938 4.897 3.960 -0.002 0.000 0.158 122 G HA3 0.938 4.897 3.960 -0.002 0.000 0.158 122 G C -0.055 174.917 174.900 0.121 0.000 1.334 122 G CA 0.657 45.502 45.100 -0.426 0.000 1.001 122 G HN 1.715 nan 8.290 nan 0.000 0.600 123 A N -1.094 121.933 122.820 0.344 0.000 2.594 123 A HA 0.712 5.031 4.320 -0.002 0.000 0.295 123 A C -1.276 176.522 177.584 0.357 0.000 1.071 123 A CA -0.425 51.901 52.037 0.483 0.000 0.685 123 A CB 1.805 21.087 19.000 0.470 0.000 1.285 123 A HN 0.570 nan 8.150 nan 0.000 0.405 124 E N 1.412 121.742 120.200 0.217 0.000 2.185 124 E HA 0.553 4.902 4.350 -0.002 0.000 0.261 124 E C -1.864 174.658 176.600 -0.130 0.000 0.879 124 E CA -0.425 55.785 56.400 -0.317 0.000 0.756 124 E CB 1.276 30.699 29.700 -0.462 0.000 1.152 124 E HN 0.642 nan 8.360 nan 0.000 0.416 125 L N 6.230 127.406 121.223 -0.079 0.000 2.298 125 L HA 0.498 4.837 4.340 -0.002 0.000 0.284 125 L C -0.895 175.958 176.870 -0.028 0.000 1.013 125 L CA -0.451 54.413 54.840 0.041 0.000 0.824 125 L CB 0.829 43.047 42.059 0.265 0.000 1.221 125 L HN 0.653 nan 8.230 nan 0.000 0.418 126 M N 5.715 125.304 119.600 -0.018 0.000 2.537 126 M HA 0.504 4.983 4.480 -0.002 0.000 0.324 126 M C -0.915 175.546 176.300 0.268 0.000 1.187 126 M CA -0.562 54.815 55.300 0.128 0.000 0.993 126 M CB 2.321 35.076 32.600 0.257 0.000 1.666 126 M HN 0.458 nan 8.290 nan 0.000 0.461 127 I N 1.502 122.267 120.570 0.325 0.000 2.476 127 I HA 0.251 4.420 4.170 -0.002 0.000 0.281 127 I C -1.546 174.958 176.117 0.645 0.000 1.040 127 I CA -0.465 61.017 61.300 0.303 0.000 1.094 127 I CB 1.177 39.053 38.000 -0.206 0.000 1.219 127 I HN 0.602 nan 8.210 nan 0.000 0.450 128 W N 6.868 128.429 121.300 0.436 0.000 2.335 128 W HA 0.394 5.053 4.660 -0.002 0.000 0.306 128 W C 0.697 177.650 176.519 0.723 0.000 1.216 128 W CA -0.474 57.192 57.345 0.534 0.000 1.237 128 W CB 0.612 30.300 29.460 0.380 0.000 1.243 128 W HN 0.457 nan 8.180 nan 0.000 0.493 129 L N 2.315 124.054 121.223 0.860 0.000 2.425 129 L HA 0.203 4.542 4.340 -0.002 0.000 0.215 129 L C 0.866 178.031 176.870 0.492 0.000 1.065 129 L CA 0.540 55.798 54.840 0.697 0.000 0.842 129 L CB -0.078 42.349 42.059 0.614 0.000 1.033 129 L HN 0.369 nan 8.230 nan 0.000 0.474 130 N N -1.074 117.947 118.700 0.535 0.000 2.825 130 N HA 0.346 5.085 4.740 -0.002 0.000 0.253 130 N C -2.150 173.577 175.510 0.362 0.000 1.426 130 N CA -0.261 52.835 53.050 0.077 0.000 0.851 130 N CB 2.530 41.111 38.487 0.157 0.000 1.470 130 N HN 0.034 nan 8.380 nan 0.000 0.517 131 W N 0.033 121.320 121.300 -0.021 0.000 2.986 131 W HA 0.547 5.206 4.660 -0.002 0.000 0.345 131 W C -1.889 174.149 176.519 -0.802 0.000 1.191 131 W CA -0.661 56.432 57.345 -0.421 0.000 1.170 131 W CB 0.283 29.714 29.460 -0.048 0.000 1.438 131 W HN 0.621 nan 8.180 nan 0.000 0.567 132 N N -0.854 117.347 118.700 -0.831 0.000 2.598 132 N HA 0.489 5.228 4.740 -0.002 0.000 0.263 132 N C 0.157 175.435 175.510 -0.385 0.000 1.254 132 N CA 0.281 52.948 53.050 -0.638 0.000 0.863 132 N CB 1.996 39.949 38.487 -0.891 0.000 1.586 132 N HN 1.734 nan 8.380 nan 0.000 0.491 133 G N 0.533 109.227 108.800 -0.176 0.000 2.132 133 G HA2 0.059 4.018 3.960 -0.002 0.000 0.234 133 G HA3 0.059 4.018 3.960 -0.002 0.000 0.234 133 G C 0.875 175.704 174.900 -0.118 0.000 0.989 133 G CA 0.742 45.769 45.100 -0.123 0.000 0.676 133 G HN 1.834 nan 8.290 nan 0.000 0.522 134 G N -2.098 106.658 108.800 -0.072 0.000 2.148 134 G HA2 0.053 4.012 3.960 -0.002 0.000 0.254 134 G HA3 0.053 4.012 3.960 -0.002 0.000 0.254 134 G C 1.079 175.867 174.900 -0.187 0.000 0.981 134 G CA 1.327 46.373 45.100 -0.089 0.000 0.670 134 G HN 2.293 nan 8.290 nan 0.000 0.528 135 V N -2.074 117.678 119.914 -0.270 0.000 2.963 135 V HA 0.762 4.881 4.120 -0.002 0.000 0.306 135 V C 0.656 176.600 176.094 -0.249 0.000 1.077 135 V CA -0.197 61.846 62.300 -0.429 0.000 1.124 135 V CB 1.271 32.612 31.823 -0.804 0.000 0.987 135 V HN 0.354 nan 8.190 nan 0.000 0.487 136 M N 3.247 122.698 119.600 -0.247 0.000 2.593 136 M HA 0.568 5.048 4.480 -0.002 0.000 0.290 136 M C -2.717 173.294 176.300 -0.481 0.000 1.244 136 M CA -1.695 53.318 55.300 -0.478 0.000 0.857 136 M CB 2.535 34.833 32.600 -0.504 0.000 1.738 136 M HN 0.461 nan 8.290 nan 0.000 0.461 137 P HA 0.225 nan 4.420 nan 0.000 0.272 137 P C -0.247 176.875 177.300 -0.297 0.000 1.240 137 P CA -0.261 62.341 63.100 -0.830 0.000 0.791 137 P CB 0.344 31.155 31.700 -1.483 0.000 0.978 138 G N -0.432 108.407 108.800 0.065 0.000 2.599 138 G HA2 0.467 4.426 3.960 -0.002 0.000 0.264 138 G HA3 0.467 4.426 3.960 -0.002 0.000 0.264 138 G C 0.341 175.309 174.900 0.114 0.000 1.200 138 G CA 0.111 45.232 45.100 0.035 0.000 0.896 138 G HN 0.821 nan 8.290 nan 0.000 0.536 139 G N -0.660 108.206 108.800 0.111 0.000 2.553 139 G HA2 0.215 4.174 3.960 -0.002 0.000 0.242 139 G HA3 0.215 4.174 3.960 -0.002 0.000 0.242 139 G C 0.260 175.322 174.900 0.270 0.000 1.277 139 G CA 0.821 45.978 45.100 0.095 0.000 0.910 139 G HN 2.252 nan 8.290 nan 0.000 0.576 140 S N -1.183 114.615 115.700 0.164 0.000 2.570 140 S HA 0.720 5.189 4.470 -0.002 0.000 0.286 140 S C -0.258 174.106 174.600 -0.393 0.000 1.099 140 S CA -0.004 58.186 58.200 -0.017 0.000 0.913 140 S CB 2.325 65.493 63.200 -0.054 0.000 1.085 140 S HN 1.093 nan 8.310 nan 0.000 0.480 141 R N 1.272 121.144 120.500 -1.046 0.000 2.296 141 R HA 0.353 4.692 4.340 -0.002 0.000 0.323 141 R C 0.839 176.819 176.300 -0.533 0.000 1.067 141 R CA -0.080 55.279 56.100 -1.236 0.000 0.946 141 R CB 0.298 29.728 30.300 -1.450 0.000 0.991 141 R HN 0.748 nan 8.270 nan 0.000 0.448 142 V N 1.267 120.971 119.914 -0.349 0.000 3.644 142 V HA 0.522 4.641 4.120 -0.002 0.000 0.267 142 V C 0.411 176.423 176.094 -0.137 0.000 1.277 142 V CA 0.710 62.910 62.300 -0.167 0.000 1.096 142 V CB -0.127 31.671 31.823 -0.043 0.000 0.828 142 V HN 0.748 nan 8.190 nan 0.000 0.446 143 A N -0.709 122.013 122.820 -0.164 0.000 2.483 143 A HA 0.737 5.056 4.320 -0.002 0.000 0.294 143 A C -0.619 176.925 177.584 -0.067 0.000 1.077 143 A CA -0.046 51.934 52.037 -0.094 0.000 0.633 143 A CB 0.901 19.871 19.000 -0.051 0.000 1.318 143 A HN 0.196 nan 8.150 nan 0.000 0.455 144 T N 0.218 114.768 114.554 -0.007 0.000 2.881 144 T HA 0.645 4.994 4.350 -0.002 0.000 0.290 144 T C -1.353 173.401 174.700 0.090 0.000 1.000 144 T CA -0.392 61.740 62.100 0.054 0.000 0.978 144 T CB 1.382 70.268 68.868 0.031 0.000 0.997 144 T HN 1.664 nan 8.240 nan 0.000 0.443 145 V N 2.516 122.537 119.914 0.178 0.000 3.007 145 V HA 0.559 4.678 4.120 -0.002 0.000 0.311 145 V C -1.460 174.775 176.094 0.235 0.000 1.120 145 V CA -0.878 61.523 62.300 0.168 0.000 0.980 145 V CB 2.378 34.299 31.823 0.163 0.000 1.033 145 V HN 0.936 nan 8.190 nan 0.000 0.429 146 E N 5.467 125.755 120.200 0.146 0.000 2.109 146 E HA 0.661 5.010 4.350 -0.002 0.000 0.278 146 E C -1.298 175.368 176.600 0.110 0.000 0.954 146 E CA -0.210 56.283 56.400 0.155 0.000 0.779 146 E CB 1.612 31.358 29.700 0.077 0.000 1.093 146 E HN 0.486 nan 8.360 nan 0.000 0.401 147 L N 1.284 122.624 121.223 0.195 0.000 2.445 147 L HA 0.523 4.862 4.340 -0.002 0.000 0.262 147 L C 0.109 177.025 176.870 0.077 0.000 0.974 147 L CA -1.063 53.725 54.840 -0.086 0.000 0.822 147 L CB 1.970 43.628 42.059 -0.670 0.000 1.339 147 L HN 0.714 nan 8.230 nan 0.000 0.409 148 A N 1.950 124.750 122.820 -0.033 0.000 2.704 148 A HA -0.023 4.296 4.320 -0.002 0.000 0.299 148 A C 1.335 179.042 177.584 0.205 0.000 1.507 148 A CA 1.452 53.545 52.037 0.093 0.000 0.776 148 A CB -1.904 17.184 19.000 0.147 0.000 1.027 148 A HN 1.988 nan 8.150 nan 0.000 0.475 149 G N -3.810 105.083 108.800 0.155 0.000 2.176 149 G HA2 0.267 4.226 3.960 -0.002 0.000 0.253 149 G HA3 0.267 4.226 3.960 -0.002 0.000 0.253 149 G C 0.633 175.612 174.900 0.133 0.000 0.979 149 G CA 1.277 46.457 45.100 0.134 0.000 0.641 149 G HN 2.693 nan 8.290 nan 0.000 0.530 150 A N -1.482 121.457 122.820 0.199 0.000 2.552 150 A HA 0.937 5.256 4.320 -0.002 0.000 0.288 150 A C -0.189 177.349 177.584 -0.078 0.000 1.193 150 A CA 0.419 52.453 52.037 -0.005 0.000 0.713 150 A CB 1.084 19.966 19.000 -0.195 0.000 1.305 150 A HN 0.763 nan 8.150 nan 0.000 0.424 151 T N 0.586 114.951 114.554 -0.314 0.000 2.824 151 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 151 T C -1.486 172.974 174.700 -0.400 0.000 0.995 151 T CA 0.282 62.283 62.100 -0.165 0.000 1.009 151 T CB 0.343 69.176 68.868 -0.059 0.000 0.955 151 T HN 0.463 nan 8.240 nan 0.000 0.452 152 W N 1.232 122.649 121.300 0.195 0.000 2.883 152 W HA 0.455 5.114 4.660 -0.002 0.000 0.335 152 W C -0.186 176.462 176.519 0.215 0.000 1.083 152 W CA -1.025 56.486 57.345 0.277 0.000 1.233 152 W CB 0.853 30.576 29.460 0.440 0.000 1.412 152 W HN 0.542 nan 8.180 nan 0.000 0.490 153 E N 1.350 121.794 120.200 0.408 0.000 2.313 153 E HA 0.369 4.718 4.350 -0.002 0.000 0.276 153 E C -0.754 175.983 176.600 0.229 0.000 1.031 153 E CA -0.599 55.947 56.400 0.243 0.000 0.857 153 E CB 1.381 31.272 29.700 0.318 0.000 1.040 153 E HN 0.120 nan 8.360 nan 0.000 0.408 154 V N 3.718 123.618 119.914 -0.023 0.000 2.347 154 V HA 0.237 4.356 4.120 -0.002 0.000 0.280 154 V C -0.876 175.072 176.094 -0.243 0.000 1.021 154 V CA -0.766 61.431 62.300 -0.171 0.000 0.847 154 V CB 0.069 31.786 31.823 -0.177 0.000 0.990 154 V HN 0.603 nan 8.190 nan 0.000 0.444 155 W N 4.443 125.596 121.300 -0.245 0.000 2.573 155 W HA 0.674 5.334 4.660 -0.001 0.000 0.326 155 W C -0.659 175.779 176.519 -0.134 0.000 1.049 155 W CA -0.600 56.647 57.345 -0.163 0.000 1.220 155 W CB 1.390 30.736 29.460 -0.189 0.000 1.373 155 W HN 0.561 nan 8.180 nan 0.000 0.507 156 Y N 1.808 122.072 120.300 -0.061 0.000 2.524 156 Y HA 0.798 5.347 4.550 -0.001 0.000 0.347 156 Y C -1.119 174.659 175.900 -0.204 0.000 1.005 156 Y CA -1.646 56.304 58.100 -0.250 0.000 1.025 156 Y CB 1.654 39.823 38.460 -0.485 0.000 1.275 156 Y HN 0.559 nan 8.280 nan 0.000 0.460 157 A N 3.938 125.985 122.820 -1.290 0.000 2.488 157 A HA 0.459 4.778 4.320 -0.002 0.000 0.298 157 A C -1.983 174.670 177.584 -1.551 0.000 1.044 157 A CA -0.707 50.575 52.037 -1.259 0.000 0.693 157 A CB 1.254 19.449 19.000 -1.342 0.000 1.272 157 A HN 0.707 nan 8.150 nan 0.000 0.402 158 D N 2.488 122.311 120.400 -0.962 0.000 2.479 158 D HA 0.475 5.114 4.640 -0.002 0.000 0.218 158 D C -0.180 176.008 176.300 -0.186 0.000 1.131 158 D CA 0.195 53.903 54.000 -0.487 0.000 0.916 158 D CB 0.182 40.899 40.800 -0.138 0.000 1.022 158 D HN 0.408 nan 8.370 nan 0.000 0.515 159 W N 1.237 122.361 121.300 -0.294 0.000 2.853 159 W HA 0.258 4.918 4.660 -0.001 0.000 0.570 159 W C 1.379 177.720 176.519 -0.297 0.000 1.387 159 W CA -0.605 56.519 57.345 -0.368 0.000 1.127 159 W CB -0.736 28.337 29.460 -0.646 0.000 2.989 159 W HN 0.134 nan 8.180 nan 0.000 0.723 160 D N -0.496 119.827 120.400 -0.130 0.000 2.263 160 D HA -0.053 4.586 4.640 -0.002 0.000 0.208 160 D C 0.135 176.570 176.300 0.224 0.000 0.971 160 D CA 1.299 55.300 54.000 0.003 0.000 0.867 160 D CB -0.049 40.755 40.800 0.006 0.000 0.929 160 D HN 0.242 nan 8.370 nan 0.000 0.492 161 W N -0.605 120.869 121.300 0.289 0.000 3.029 161 W HA 0.506 5.165 4.660 -0.002 0.000 0.339 161 W C -0.705 175.953 176.519 0.231 0.000 1.198 161 W CA -1.167 56.330 57.345 0.254 0.000 1.148 161 W CB 0.235 29.888 29.460 0.321 0.000 1.451 161 W HN -0.452 nan 8.180 nan 0.000 0.564 162 N N 1.657 120.626 118.700 0.448 0.000 2.470 162 N HA 0.069 4.808 4.740 -0.002 0.000 0.268 162 N C -1.522 174.141 175.510 0.255 0.000 1.136 162 N CA -0.200 53.007 53.050 0.260 0.000 0.961 162 N CB 0.549 39.289 38.487 0.423 0.000 1.067 162 N HN 0.604 nan 8.380 nan 0.000 0.468 163 Y N 3.034 123.132 120.300 -0.337 0.000 2.331 163 Y HA 0.520 5.069 4.550 -0.001 0.000 0.338 163 Y C -0.866 174.862 175.900 -0.286 0.000 0.976 163 Y CA -0.817 57.078 58.100 -0.341 0.000 1.137 163 Y CB 0.495 38.336 38.460 -1.031 0.000 1.172 163 Y HN 0.373 nan 8.280 nan 0.000 0.478 164 I N 6.202 126.520 120.570 -0.420 0.000 2.447 164 I HA 0.679 4.848 4.170 -0.002 0.000 0.287 164 I C -0.777 175.058 176.117 -0.470 0.000 1.023 164 I CA -0.693 60.420 61.300 -0.312 0.000 1.083 164 I CB 1.944 39.937 38.000 -0.012 0.000 1.245 164 I HN 0.723 nan 8.210 nan 0.000 0.434 165 A N 5.504 128.049 122.820 -0.457 0.000 2.343 165 A HA 0.778 5.098 4.320 -0.002 0.000 0.308 165 A C -1.588 175.884 177.584 -0.187 0.000 1.092 165 A CA -0.424 51.425 52.037 -0.314 0.000 0.751 165 A CB 0.565 19.286 19.000 -0.466 0.000 1.203 165 A HN 0.548 nan 8.150 nan 0.000 0.452 166 Y N 1.398 121.757 120.300 0.098 0.000 2.353 166 Y HA 0.519 5.068 4.550 -0.002 0.000 0.340 166 Y C 0.700 176.855 175.900 0.425 0.000 0.972 166 Y CA -0.049 58.224 58.100 0.287 0.000 1.157 166 Y CB 1.270 39.866 38.460 0.227 0.000 1.157 166 Y HN 0.743 nan 8.280 nan 0.000 0.495 167 R N 3.762 124.568 120.500 0.510 0.000 2.295 167 R HA 0.428 4.767 4.340 -0.002 0.000 0.324 167 R C -0.344 176.288 176.300 0.554 0.000 0.968 167 R CA -0.864 55.481 56.100 0.409 0.000 0.837 167 R CB 0.775 30.988 30.300 -0.144 0.000 1.133 167 R HN 0.731 nan 8.270 nan 0.000 0.450 168 R N 1.467 122.323 120.500 0.593 0.000 2.570 168 R HA -0.032 4.307 4.340 -0.002 0.000 0.277 168 R C 1.070 177.497 176.300 0.212 0.000 1.039 168 R CA 0.812 56.947 56.100 0.057 0.000 1.065 168 R CB 0.765 31.030 30.300 -0.057 0.000 0.964 168 R HN 0.859 nan 8.270 nan 0.000 0.428 169 T N -1.208 113.360 114.554 0.024 0.000 2.962 169 T HA -0.087 4.262 4.350 -0.002 0.000 0.270 169 T C 0.808 175.614 174.700 0.176 0.000 1.088 169 T CA 1.158 63.328 62.100 0.117 0.000 1.127 169 T CB -0.154 68.737 68.868 0.039 0.000 0.883 169 T HN 0.666 nan 8.240 nan 0.000 0.493 170 T N -0.239 114.382 114.554 0.113 0.000 2.886 170 T HA 0.655 5.004 4.350 -0.002 0.000 0.292 170 T C -3.400 171.328 174.700 0.046 0.000 1.012 170 T CA -2.213 59.938 62.100 0.084 0.000 0.982 170 T CB 2.216 71.092 68.868 0.015 0.000 1.018 170 T HN -0.120 nan 8.240 nan 0.000 0.451 171 P HA 0.477 nan 4.420 nan 0.000 0.272 171 P C -0.328 176.922 177.300 -0.083 0.000 1.230 171 P CA -0.162 62.794 63.100 -0.240 0.000 0.788 171 P CB 0.745 32.093 31.700 -0.587 0.000 0.949 172 T N -1.270 113.277 114.554 -0.012 0.000 2.841 172 T HA 0.504 4.853 4.350 -0.002 0.000 0.296 172 T C 0.502 175.223 174.700 0.035 0.000 1.166 172 T CA -0.203 61.914 62.100 0.029 0.000 1.007 172 T CB 0.822 69.742 68.868 0.087 0.000 1.253 172 T HN 0.460 nan 8.240 nan 0.000 0.511 173 T N -1.158 113.403 114.554 0.011 0.000 3.040 173 T HA 0.453 4.802 4.350 -0.002 0.000 0.266 173 T C 0.408 175.066 174.700 -0.070 0.000 1.005 173 T CA -0.019 62.056 62.100 -0.042 0.000 0.906 173 T CB 0.158 68.988 68.868 -0.064 0.000 1.082 173 T HN 0.536 nan 8.240 nan 0.000 0.531 174 S N 0.672 116.383 115.700 0.018 0.000 2.535 174 S HA 0.629 5.098 4.470 -0.002 0.000 0.272 174 S C -1.437 173.247 174.600 0.140 0.000 1.149 174 S CA -0.446 57.781 58.200 0.045 0.000 0.888 174 S CB 1.627 64.832 63.200 0.009 0.000 1.110 174 S HN 0.862 nan 8.310 nan 0.000 0.463 175 V N 1.226 121.264 119.914 0.206 0.000 2.735 175 V HA 0.973 5.092 4.120 -0.002 0.000 0.310 175 V C -0.325 175.874 176.094 0.176 0.000 1.061 175 V CA -0.618 61.815 62.300 0.221 0.000 0.913 175 V CB 1.555 33.554 31.823 0.292 0.000 1.005 175 V HN 0.838 nan 8.190 nan 0.000 0.428 176 S N 2.399 118.177 115.700 0.131 0.000 2.707 176 S HA 0.481 4.950 4.470 -0.002 0.000 0.303 176 S C -0.032 174.612 174.600 0.073 0.000 1.132 176 S CA -0.137 58.119 58.200 0.092 0.000 1.046 176 S CB 0.616 63.859 63.200 0.071 0.000 1.004 176 S HN 1.121 nan 8.310 nan 0.000 0.483 177 E N 1.432 121.661 120.200 0.049 0.000 2.389 177 E HA -0.221 4.128 4.350 -0.002 0.000 0.243 177 E C -0.439 176.183 176.600 0.036 0.000 1.154 177 E CA 0.230 56.645 56.400 0.024 0.000 0.723 177 E CB -1.307 28.405 29.700 0.021 0.000 1.261 177 E HN 0.565 nan 8.360 nan 0.000 0.390 178 L N 1.532 122.781 121.223 0.044 0.000 2.499 178 L HA 0.065 4.404 4.340 -0.002 0.000 0.273 178 L C 0.379 177.265 176.870 0.027 0.000 1.195 178 L CA 0.481 55.358 54.840 0.061 0.000 0.882 178 L CB 0.714 42.791 42.059 0.030 0.000 1.133 178 L HN 0.020 nan 8.230 nan 0.000 0.483 179 D N 4.635 125.079 120.400 0.073 0.000 2.435 179 D HA 0.052 4.691 4.640 -0.002 0.000 0.230 179 D C 1.100 177.463 176.300 0.106 0.000 1.215 179 D CA 0.215 54.245 54.000 0.051 0.000 0.947 179 D CB 0.243 41.059 40.800 0.027 0.000 1.048 179 D HN 0.642 nan 8.370 nan 0.000 0.512 180 L N 2.744 123.988 121.223 0.036 0.000 2.201 180 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 180 L C 2.198 179.130 176.870 0.105 0.000 1.105 180 L CA 0.655 55.519 54.840 0.039 0.000 0.775 180 L CB -0.227 41.781 42.059 -0.085 0.000 0.913 180 L HN 0.245 nan 8.230 nan 0.000 0.440 181 K N 0.978 121.411 120.400 0.055 0.000 2.147 181 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 181 K C 2.001 178.594 176.600 -0.011 0.000 1.049 181 K CA 1.410 57.719 56.287 0.037 0.000 0.936 181 K CB -0.261 32.249 32.500 0.018 0.000 0.722 181 K HN 0.226 nan 8.250 nan 0.000 0.446 182 A N -0.280 122.507 122.820 -0.054 0.000 1.902 182 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 182 A C 1.998 179.382 177.584 -0.333 0.000 1.181 182 A CA 1.509 53.420 52.037 -0.209 0.000 0.623 182 A CB -0.794 18.020 19.000 -0.310 0.000 0.818 182 A HN 0.335 nan 8.150 nan 0.000 0.443 183 F N -0.114 119.637 119.950 -0.333 0.000 2.163 183 F HA -0.031 4.495 4.527 -0.001 0.000 0.297 183 F C 2.146 177.775 175.800 -0.285 0.000 1.094 183 F CA 1.097 58.784 58.000 -0.522 0.000 1.290 183 F CB -0.454 38.109 39.000 -0.729 0.000 1.017 183 F HN 0.099 nan 8.300 nan 0.000 0.483 184 I N 0.026 120.623 120.570 0.045 0.000 2.226 184 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 184 I C 1.938 178.029 176.117 -0.044 0.000 1.100 184 I CA 1.377 62.695 61.300 0.031 0.000 1.374 184 I CB -0.473 37.596 38.000 0.115 0.000 1.057 184 I HN 0.066 nan 8.210 nan 0.000 0.413 185 D N 0.506 120.871 120.400 -0.060 0.000 2.144 185 D HA -0.220 4.419 4.640 -0.002 0.000 0.199 185 D C 1.740 177.978 176.300 -0.103 0.000 0.984 185 D CA 1.468 55.417 54.000 -0.086 0.000 0.834 185 D CB -0.375 40.373 40.800 -0.087 0.000 0.955 185 D HN 0.394 nan 8.370 nan 0.000 0.465 186 D N 0.072 120.408 120.400 -0.106 0.000 2.117 186 D HA -0.086 4.553 4.640 -0.002 0.000 0.197 186 D C 1.939 178.211 176.300 -0.047 0.000 0.987 186 D CA 1.532 55.486 54.000 -0.077 0.000 0.829 186 D CB 0.051 40.813 40.800 -0.062 0.000 0.961 186 D HN 0.090 nan 8.370 nan 0.000 0.460 187 A N -0.220 122.616 122.820 0.026 0.000 1.930 187 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 187 A C 2.424 179.920 177.584 -0.147 0.000 1.175 187 A CA 1.205 53.260 52.037 0.030 0.000 0.627 187 A CB -0.683 18.399 19.000 0.137 0.000 0.815 187 A HN 0.238 nan 8.150 nan 0.000 0.443 188 V N -0.199 119.619 119.914 -0.160 0.000 2.307 188 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 188 V C 3.049 179.006 176.094 -0.229 0.000 1.045 188 V CA 1.862 64.038 62.300 -0.208 0.000 1.024 188 V CB -1.077 30.640 31.823 -0.177 0.000 0.651 188 V HN 0.600 nan 8.190 nan 0.000 0.449 189 A N -0.064 122.634 122.820 -0.203 0.000 1.972 189 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 189 A C 2.260 179.673 177.584 -0.285 0.000 1.169 189 A CA 1.612 53.525 52.037 -0.205 0.000 0.635 189 A CB -0.463 18.440 19.000 -0.162 0.000 0.810 189 A HN 0.553 nan 8.150 nan 0.000 0.446 190 R N -1.458 118.790 120.500 -0.419 0.000 2.313 190 R HA 0.186 4.525 4.340 -0.002 0.000 0.199 190 R C 1.253 177.091 176.300 -0.770 0.000 0.958 190 R CA 0.508 56.190 56.100 -0.696 0.000 1.047 190 R CB -0.122 29.494 30.300 -1.139 0.000 0.955 190 R HN 0.684 nan 8.270 nan 0.000 0.481 191 G N 0.267 108.775 108.800 -0.486 0.000 2.136 191 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.242 191 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.242 191 G C 0.449 175.254 174.900 -0.159 0.000 0.989 191 G CA 0.132 45.045 45.100 -0.311 0.000 0.682 191 G HN 0.523 nan 8.290 nan 0.000 0.522 192 Y N -0.501 119.679 120.300 -0.200 0.000 2.517 192 Y HA 0.462 5.012 4.550 -0.001 0.000 0.281 192 Y C 1.535 177.391 175.900 -0.074 0.000 1.125 192 Y CA 0.020 58.052 58.100 -0.113 0.000 1.283 192 Y CB 0.533 38.934 38.460 -0.099 0.000 1.042 192 Y HN 0.272 nan 8.280 nan 0.000 0.547 193 I N 0.231 120.727 120.570 -0.123 0.000 2.619 193 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 193 I C -0.686 175.040 176.117 -0.652 0.000 1.100 193 I CA -0.910 60.173 61.300 -0.361 0.000 1.043 193 I CB 2.413 40.209 38.000 -0.340 0.000 1.239 193 I HN -0.127 nan 8.210 nan 0.000 0.420 194 R N 6.160 125.906 120.500 -1.258 0.000 2.368 194 R HA 0.316 4.655 4.340 -0.002 0.000 0.302 194 R C -1.616 174.345 176.300 -0.566 0.000 1.002 194 R CA -1.493 54.013 56.100 -0.989 0.000 0.929 194 R CB 1.192 30.650 30.300 -1.403 0.000 1.073 194 R HN 0.351 nan 8.270 nan 0.000 0.464 195 P HA -0.219 nan 4.420 nan 0.000 0.221 195 P C 0.477 177.702 177.300 -0.125 0.000 1.145 195 P CA 1.328 64.323 63.100 -0.176 0.000 0.795 195 P CB 0.281 31.895 31.700 -0.142 0.000 0.775 196 E N -1.743 118.368 120.200 -0.148 0.000 2.481 196 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 196 E C 0.274 176.887 176.600 0.021 0.000 1.047 196 E CA 0.081 56.437 56.400 -0.075 0.000 0.867 196 E CB -0.507 29.178 29.700 -0.026 0.000 0.858 196 E HN 0.187 nan 8.360 nan 0.000 0.513 197 W N 1.302 122.559 121.300 -0.071 0.000 2.161 197 W HA 0.258 4.917 4.660 -0.001 0.000 0.344 197 W C 0.198 176.689 176.519 -0.046 0.000 1.262 197 W CA -1.094 56.262 57.345 0.017 0.000 1.270 197 W CB -0.247 29.313 29.460 0.167 0.000 1.126 197 W HN -0.088 nan 8.180 nan 0.000 0.598 198 Y N 1.784 122.307 120.300 0.371 0.000 2.308 198 Y HA 0.295 4.844 4.550 -0.002 0.000 0.329 198 Y C 0.393 176.372 175.900 0.132 0.000 1.111 198 Y CA -0.934 57.243 58.100 0.130 0.000 1.179 198 Y CB 0.798 39.169 38.460 -0.149 0.000 1.201 198 Y HN 0.042 nan 8.280 nan 0.000 0.483 199 L N 4.154 125.477 121.223 0.167 0.000 2.281 199 L HA 0.251 4.590 4.340 -0.002 0.000 0.285 199 L C 0.321 177.083 176.870 -0.179 0.000 1.074 199 L CA 0.330 55.097 54.840 -0.122 0.000 0.817 199 L CB 0.159 42.184 42.059 -0.055 0.000 1.168 199 L HN 0.731 nan 8.230 nan 0.000 0.434 200 H N 4.474 123.482 119.070 -0.104 0.000 2.460 200 H HA 0.515 5.070 4.556 -0.001 0.000 0.297 200 H C -0.038 175.288 175.328 -0.004 0.000 1.023 200 H CA 0.598 56.639 56.048 -0.013 0.000 1.321 200 H CB 0.876 30.675 29.762 0.061 0.000 1.455 200 H HN 0.663 nan 8.280 nan 0.000 0.539 201 A N 0.789 123.665 122.820 0.092 0.000 2.589 201 A HA 0.506 4.825 4.320 -0.002 0.000 0.296 201 A C -1.396 176.295 177.584 0.179 0.000 1.062 201 A CA -0.474 51.675 52.037 0.187 0.000 0.686 201 A CB 1.704 20.834 19.000 0.217 0.000 1.282 201 A HN -0.035 nan 8.150 nan 0.000 0.404 202 V N 2.339 122.457 119.914 0.339 0.000 2.378 202 V HA 0.516 4.635 4.120 -0.002 0.000 0.288 202 V C -0.379 175.982 176.094 0.445 0.000 1.016 202 V CA -0.283 62.224 62.300 0.346 0.000 0.840 202 V CB 1.197 33.250 31.823 0.382 0.000 0.994 202 V HN 0.943 nan 8.190 nan 0.000 0.431 203 E N 2.287 122.671 120.200 0.307 0.000 2.336 203 E HA 0.753 5.102 4.350 -0.002 0.000 0.267 203 E C -0.921 175.563 176.600 -0.194 0.000 0.906 203 E CA -0.803 55.684 56.400 0.144 0.000 0.781 203 E CB 2.883 32.736 29.700 0.255 0.000 1.261 203 E HN 0.520 nan 8.360 nan 0.000 0.436 204 T N -0.297 113.853 114.554 -0.673 0.000 2.900 204 T HA 0.747 5.096 4.350 -0.002 0.000 0.303 204 T C -0.686 173.373 174.700 -1.068 0.000 1.142 204 T CA 0.157 61.564 62.100 -1.154 0.000 1.007 204 T CB 1.762 69.241 68.868 -2.315 0.000 1.156 204 T HN 0.772 nan 8.240 nan 0.000 0.490 205 G N 1.596 109.810 108.800 -0.977 0.000 2.392 205 G HA2 0.454 4.413 3.960 -0.002 0.000 0.260 205 G HA3 0.454 4.413 3.960 -0.002 0.000 0.260 205 G C -2.163 172.321 174.900 -0.693 0.000 1.226 205 G CA -0.690 43.883 45.100 -0.879 0.000 0.913 205 G HN 0.630 nan 8.290 nan 0.000 0.483 206 F N 1.393 121.414 119.950 0.120 0.000 2.507 206 F HA 0.502 5.028 4.527 -0.001 0.000 0.328 206 F C 0.198 176.241 175.800 0.404 0.000 1.136 206 F CA -0.669 57.520 58.000 0.315 0.000 0.930 206 F CB 2.329 41.453 39.000 0.206 0.000 1.166 206 F HN 0.221 nan 8.300 nan 0.000 0.436 207 E N 4.447 124.982 120.200 0.558 0.000 2.259 207 E HA 0.384 4.733 4.350 -0.002 0.000 0.281 207 E C -0.876 175.860 176.600 0.227 0.000 1.037 207 E CA -0.313 56.243 56.400 0.260 0.000 0.854 207 E CB 1.232 30.872 29.700 -0.099 0.000 1.051 207 E HN 0.514 nan 8.360 nan 0.000 0.409 208 L N 3.314 124.568 121.223 0.050 0.000 2.313 208 L HA 0.306 4.645 4.340 -0.002 0.000 0.283 208 L C 0.744 177.602 176.870 -0.020 0.000 1.013 208 L CA -0.699 54.251 54.840 0.184 0.000 0.816 208 L CB 1.273 43.439 42.059 0.179 0.000 1.236 208 L HN 0.666 nan 8.230 nan 0.000 0.419 209 W N 0.976 122.351 121.300 0.126 0.000 2.798 209 W HA 0.207 4.865 4.660 -0.003 0.000 0.260 209 W C 0.679 177.252 176.519 0.090 0.000 1.165 209 W CA 0.159 57.539 57.345 0.059 0.000 1.501 209 W CB 1.060 30.565 29.460 0.074 0.000 1.023 209 W HN 0.516 nan 8.180 nan 0.000 0.615 210 E N -0.228 120.221 120.200 0.415 0.000 2.291 210 E HA 0.415 4.764 4.350 -0.002 0.000 0.276 210 E C 0.204 176.975 176.600 0.285 0.000 0.896 210 E CA 0.393 56.968 56.400 0.291 0.000 0.774 210 E CB 1.593 31.426 29.700 0.221 0.000 1.227 210 E HN 0.152 nan 8.360 nan 0.000 0.413 211 G N 2.667 111.590 108.800 0.205 0.000 2.539 211 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.256 211 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.256 211 G C 0.701 175.675 174.900 0.123 0.000 1.233 211 G CA 0.300 45.476 45.100 0.127 0.000 0.936 211 G HN 1.662 nan 8.290 nan 0.000 0.571 212 G N -2.126 106.689 108.800 0.025 0.000 2.296 212 G HA2 0.382 4.341 3.960 -0.002 0.000 0.188 212 G HA3 0.382 4.341 3.960 -0.002 0.000 0.188 212 G C 0.893 175.655 174.900 -0.230 0.000 1.000 212 G CA 1.097 46.110 45.100 -0.145 0.000 0.672 212 G HN 2.537 nan 8.290 nan 0.000 0.483 213 A N 0.245 122.977 122.820 -0.146 0.000 2.511 213 A HA 0.622 4.941 4.320 -0.002 0.000 0.242 213 A C 1.891 179.362 177.584 -0.188 0.000 1.069 213 A CA 2.173 54.120 52.037 -0.149 0.000 0.763 213 A CB 0.017 18.955 19.000 -0.104 0.000 1.001 213 A HN 2.354 nan 8.150 nan 0.000 0.498 214 G N 1.172 109.852 108.800 -0.200 0.000 2.238 214 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.217 214 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 214 G C 0.198 174.905 174.900 -0.322 0.000 0.996 214 G CA 0.011 44.983 45.100 -0.212 0.000 0.632 214 G HN 0.794 nan 8.290 nan 0.000 0.503 215 L N 1.011 121.933 121.223 -0.501 0.000 2.456 215 L HA 0.543 4.882 4.340 -0.002 0.000 0.272 215 L C 0.931 177.462 176.870 -0.566 0.000 1.189 215 L CA -0.048 54.314 54.840 -0.796 0.000 0.846 215 L CB 0.850 42.016 42.059 -1.489 0.000 1.111 215 L HN 0.364 nan 8.230 nan 0.000 0.475 216 R N 1.582 121.809 120.500 -0.455 0.000 2.628 216 R HA 0.463 4.802 4.340 -0.002 0.000 0.288 216 R C -1.185 175.019 176.300 -0.160 0.000 0.980 216 R CA -0.413 55.525 56.100 -0.270 0.000 0.891 216 R CB 2.038 32.214 30.300 -0.206 0.000 1.188 216 R HN 0.607 nan 8.270 nan 0.000 0.450 217 S N 2.303 117.806 115.700 -0.328 0.000 2.454 217 S HA 0.852 5.321 4.470 -0.002 0.000 0.306 217 S C -1.313 173.169 174.600 -0.198 0.000 1.100 217 S CA -0.158 57.885 58.200 -0.261 0.000 1.087 217 S CB 1.467 64.236 63.200 -0.719 0.000 1.019 217 S HN 0.741 nan 8.310 nan 0.000 0.480 218 A N 3.362 126.132 122.820 -0.083 0.000 2.602 218 A HA 0.728 5.047 4.320 -0.002 0.000 0.290 218 A C -0.675 176.992 177.584 0.139 0.000 1.114 218 A CA -0.566 51.478 52.037 0.011 0.000 0.683 218 A CB 0.658 19.626 19.000 -0.054 0.000 1.281 218 A HN 0.794 nan 8.150 nan 0.000 0.416 219 D N -1.329 119.157 120.400 0.143 0.000 2.837 219 D HA -0.172 4.467 4.640 -0.002 0.000 0.230 219 D C -0.345 176.105 176.300 0.249 0.000 1.152 219 D CA 1.487 55.582 54.000 0.159 0.000 0.736 219 D CB -1.482 39.379 40.800 0.102 0.000 1.084 219 D HN 0.524 nan 8.370 nan 0.000 0.429 220 F N 1.294 121.298 119.950 0.090 0.000 2.484 220 F HA 0.367 4.894 4.527 -0.001 0.000 0.360 220 F C 0.520 176.208 175.800 -0.188 0.000 1.101 220 F CA -0.057 57.917 58.000 -0.043 0.000 1.251 220 F CB 1.102 39.961 39.000 -0.236 0.000 1.132 220 F HN -0.130 nan 8.300 nan 0.000 0.570 221 S N 4.434 119.652 115.700 -0.802 0.000 2.541 221 S HA 0.817 5.286 4.470 -0.002 0.000 0.271 221 S C -1.867 172.211 174.600 -0.871 0.000 1.133 221 S CA -0.594 57.200 58.200 -0.675 0.000 0.876 221 S CB 1.306 64.378 63.200 -0.215 0.000 1.105 221 S HN 0.532 nan 8.310 nan 0.000 0.470 222 V N 3.212 122.735 119.914 -0.652 0.000 2.808 222 V HA 0.748 4.867 4.120 -0.002 0.000 0.308 222 V C -0.439 175.316 176.094 -0.565 0.000 1.099 222 V CA -0.599 61.343 62.300 -0.598 0.000 0.920 222 V CB 2.052 33.477 31.823 -0.663 0.000 1.014 222 V HN 1.051 nan 8.190 nan 0.000 0.425 223 T N 0.996 115.332 114.554 -0.365 0.000 2.900 223 T HA 0.863 5.212 4.350 -0.002 0.000 0.295 223 T C -1.100 173.520 174.700 -0.132 0.000 1.044 223 T CA -0.805 61.140 62.100 -0.258 0.000 0.995 223 T CB 1.956 70.745 68.868 -0.131 0.000 1.072 223 T HN 0.381 nan 8.240 nan 0.000 0.473 224 V N 2.646 122.543 119.914 -0.027 0.000 2.638 224 V HA 0.565 4.684 4.120 -0.002 0.000 0.306 224 V C -1.083 175.050 176.094 0.064 0.000 1.052 224 V CA -0.798 61.541 62.300 0.065 0.000 0.885 224 V CB 1.950 33.888 31.823 0.191 0.000 0.999 224 V HN 0.891 nan 8.190 nan 0.000 0.424 225 Q N 3.746 123.575 119.800 0.049 0.000 2.333 225 Q HA 0.481 4.820 4.340 -0.002 0.000 0.267 225 Q C -0.552 175.476 176.000 0.046 0.000 1.012 225 Q CA -0.664 55.164 55.803 0.041 0.000 0.824 225 Q CB 2.746 31.499 28.738 0.024 0.000 1.290 225 Q HN 0.896 nan 8.270 nan 0.000 0.449 226 K N 1.349 121.776 120.400 0.045 0.000 2.106 226 K HA 0.577 4.896 4.320 -0.002 0.000 0.246 226 K C -0.095 176.522 176.600 0.029 0.000 0.987 226 K CA -0.763 55.550 56.287 0.042 0.000 0.904 226 K CB 1.226 33.753 32.500 0.046 0.000 1.071 226 K HN 0.348 nan 8.250 nan 0.000 0.453 227 L N 0.000 121.237 121.223 0.024 0.000 2.949 227 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 227 L CA 0.000 54.849 54.840 0.016 0.000 0.813 227 L CB 0.000 42.065 42.059 0.010 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502