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 1h0b_1_A 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 VTVQKLA 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 0.000 174.711 174.700 0.019 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 V N 0.214 120.140 119.914 0.020 0.000 2.760 3 V HA 0.743 4.874 4.120 0.018 0.000 0.309 3 V C -0.965 175.132 176.094 0.005 0.000 1.077 3 V CA -0.613 61.693 62.300 0.010 0.000 0.910 3 V CB 1.752 33.579 31.823 0.007 0.000 1.008 3 V HN 1.171 nan 8.190 nan 0.000 0.424 4 E N 5.502 125.701 120.200 -0.003 0.000 2.134 4 E HA 0.529 4.890 4.350 0.018 0.000 0.278 4 E C -1.428 175.160 176.600 -0.021 0.000 0.959 4 E CA -0.585 55.808 56.400 -0.010 0.000 0.783 4 E CB 1.283 30.975 29.700 -0.012 0.000 1.095 4 E HN 0.701 nan 8.360 nan 0.000 0.399 5 L N 4.912 126.115 121.223 -0.034 0.000 2.287 5 L HA 0.374 4.724 4.340 0.018 0.000 0.287 5 L C -0.034 176.805 176.870 -0.052 0.000 1.022 5 L CA -0.832 53.983 54.840 -0.043 0.000 0.814 5 L CB 1.372 43.396 42.059 -0.059 0.000 1.217 5 L HN 0.779 nan 8.230 nan 0.000 0.420 6 c N 1.189 119.761 118.600 -0.047 0.000 3.559 6 c HA 0.231 4.812 4.570 0.018 0.000 0.314 6 c C 1.400 175.451 174.090 -0.066 0.000 1.419 6 c CA -0.600 55.695 56.329 -0.057 0.000 1.775 6 c CB 0.237 42.717 42.510 -0.050 0.000 2.430 6 c HN 0.944 nan 8.230 nan 0.000 0.686 7 G N 0.334 109.102 108.800 -0.053 0.000 2.491 7 G HA2 0.261 4.231 3.960 0.018 0.000 0.242 7 G HA3 0.261 4.231 3.960 0.018 0.000 0.242 7 G C 0.835 175.666 174.900 -0.113 0.000 1.266 7 G CA -0.177 44.889 45.100 -0.057 0.000 0.844 7 G HN 0.494 nan 8.290 nan 0.000 0.571 8 R N 0.868 121.247 120.500 -0.202 0.000 2.091 8 R HA -0.104 4.246 4.340 0.018 0.000 0.238 8 R C 0.801 176.768 176.300 -0.555 0.000 1.136 8 R CA 1.550 57.371 56.100 -0.465 0.000 0.959 8 R CB -0.099 29.798 30.300 -0.673 0.000 0.856 8 R HN 0.713 nan 8.270 nan 0.000 0.437 9 W N 0.763 122.056 121.300 -0.012 0.000 2.693 9 W HA 0.280 4.950 4.660 0.016 0.000 0.415 9 W C -0.343 176.165 176.519 -0.018 0.000 0.932 9 W CA -1.249 56.089 57.345 -0.013 0.000 2.200 9 W CB 0.425 29.877 29.460 -0.013 0.000 1.188 9 W HN -0.079 nan 8.180 nan 0.000 0.665 10 D N 1.512 121.980 120.400 0.112 0.000 2.400 10 D HA 0.410 5.061 4.640 0.018 0.000 0.238 10 D C 0.083 176.408 176.300 0.041 0.000 1.157 10 D CA 0.824 54.859 54.000 0.058 0.000 0.889 10 D CB 1.326 42.126 40.800 -0.001 0.000 1.199 10 D HN 0.100 nan 8.370 nan 0.000 0.436 11 A N 2.427 125.263 122.820 0.027 0.000 2.610 11 A HA 0.762 5.093 4.320 0.018 0.000 0.291 11 A C -1.140 176.441 177.584 -0.006 0.000 1.086 11 A CA -0.726 51.315 52.037 0.007 0.000 0.677 11 A CB 1.797 20.827 19.000 0.049 0.000 1.278 11 A HN 0.420 nan 8.150 nan 0.000 0.414 12 R N 1.028 121.514 120.500 -0.023 0.000 2.535 12 R HA 0.352 4.702 4.340 0.018 0.000 0.274 12 R C -1.971 174.316 176.300 -0.022 0.000 1.090 12 R CA -0.637 55.454 56.100 -0.015 0.000 0.930 12 R CB 1.838 32.131 30.300 -0.012 0.000 1.223 12 R HN 0.870 nan 8.270 nan 0.000 0.441 13 D N 2.213 122.605 120.400 -0.014 0.000 2.345 13 D HA 0.322 4.972 4.640 0.018 0.000 0.247 13 D C 0.481 176.787 176.300 0.010 0.000 1.108 13 D CA 0.042 54.030 54.000 -0.019 0.000 0.894 13 D CB 1.619 42.408 40.800 -0.019 0.000 1.203 13 D HN 0.274 nan 8.370 nan 0.000 0.430 14 V N -2.300 117.636 119.914 0.036 0.000 3.158 14 V HA 0.792 4.922 4.120 0.018 0.000 0.311 14 V C 0.154 176.303 176.094 0.090 0.000 1.181 14 V CA -0.782 61.565 62.300 0.079 0.000 1.054 14 V CB 1.214 33.114 31.823 0.128 0.000 1.085 14 V HN 0.724 nan 8.190 nan 0.000 0.446 15 A N 0.493 123.378 122.820 0.107 0.000 2.640 15 A HA 0.209 4.540 4.320 0.018 0.000 0.300 15 A C 1.922 179.511 177.584 0.008 0.000 1.499 15 A CA 1.421 53.511 52.037 0.088 0.000 0.759 15 A CB -1.800 17.307 19.000 0.178 0.000 1.048 15 A HN 3.207 nan 8.150 nan 0.000 0.450 16 G N -1.862 106.944 108.800 0.010 0.000 2.179 16 G HA2 0.221 4.191 3.960 0.018 0.000 0.257 16 G HA3 0.221 4.191 3.960 0.018 0.000 0.257 16 G C 1.203 176.085 174.900 -0.030 0.000 1.010 16 G CA 0.984 46.078 45.100 -0.009 0.000 0.736 16 G HN 3.019 nan 8.290 nan 0.000 0.513 17 G N -1.061 107.718 108.800 -0.034 0.000 2.175 17 G HA2 -0.308 3.663 3.960 0.018 0.000 0.244 17 G HA3 -0.308 3.663 3.960 0.018 0.000 0.244 17 G C 1.045 175.886 174.900 -0.099 0.000 0.982 17 G CA 1.256 46.325 45.100 -0.051 0.000 0.641 17 G HN 1.117 nan 8.290 nan 0.000 0.527 18 R N -0.702 119.693 120.500 -0.175 0.000 2.115 18 R HA 0.177 4.527 4.340 0.018 0.000 0.230 18 R C 0.587 176.643 176.300 -0.407 0.000 1.111 18 R CA 1.220 57.112 56.100 -0.347 0.000 0.976 18 R CB -0.060 29.885 30.300 -0.592 0.000 0.870 18 R HN 0.521 nan 8.270 nan 0.000 0.445 19 Y N -1.477 118.889 120.300 0.109 0.000 2.633 19 Y HA 0.483 5.040 4.550 0.013 0.000 0.339 19 Y C -0.499 175.321 175.900 -0.133 0.000 1.045 19 Y CA -1.436 56.702 58.100 0.063 0.000 1.098 19 Y CB 1.549 40.131 38.460 0.205 0.000 1.296 19 Y HN -0.206 nan 8.280 nan 0.000 0.494 20 R N 0.646 121.039 120.500 -0.177 0.000 2.564 20 R HA 0.701 5.052 4.340 0.018 0.000 0.284 20 R C -2.427 173.705 176.300 -0.280 0.000 1.031 20 R CA -0.583 55.324 56.100 -0.321 0.000 0.904 20 R CB 1.814 31.755 30.300 -0.597 0.000 1.199 20 R HN 0.546 nan 8.270 nan 0.000 0.443 21 V N 6.321 126.150 119.914 -0.142 0.000 2.427 21 V HA 0.488 4.618 4.120 0.018 0.000 0.286 21 V C 0.075 176.081 176.094 -0.148 0.000 1.034 21 V CA -0.597 61.603 62.300 -0.167 0.000 0.893 21 V CB 1.431 33.151 31.823 -0.171 0.000 0.982 21 V HN 0.661 nan 8.190 nan 0.000 0.452 22 I N 0.944 121.410 120.570 -0.173 0.000 2.545 22 I HA 0.617 4.798 4.170 0.018 0.000 0.292 22 I C 0.693 176.702 176.117 -0.179 0.000 1.040 22 I CA -0.682 60.558 61.300 -0.099 0.000 1.068 22 I CB 1.915 39.913 38.000 -0.004 0.000 1.251 22 I HN 0.355 nan 8.210 nan 0.000 0.424 23 N N 3.435 122.063 118.700 -0.121 0.000 2.142 23 N HA -0.194 4.557 4.740 0.018 0.000 0.186 23 N C 0.723 176.185 175.510 -0.079 0.000 1.023 23 N CA 1.401 54.368 53.050 -0.138 0.000 0.852 23 N CB -0.243 38.180 38.487 -0.108 0.000 0.998 23 N HN 0.883 nan 8.380 nan 0.000 0.424 24 N N -0.627 118.077 118.700 0.006 0.000 2.688 24 N HA -0.163 4.588 4.740 0.018 0.000 0.258 24 N C -1.416 174.100 175.510 0.011 0.000 1.016 24 N CA 0.342 53.467 53.050 0.124 0.000 0.747 24 N CB -1.161 37.445 38.487 0.198 0.000 0.895 24 N HN 0.016 nan 8.380 nan 0.000 0.543 25 V N 3.311 123.045 119.914 -0.300 0.000 2.071 25 V HA 0.076 4.206 4.120 0.018 0.000 0.254 25 V C 1.801 177.579 176.094 -0.528 0.000 1.456 25 V CA -0.092 61.974 62.300 -0.390 0.000 1.383 25 V CB -0.862 30.752 31.823 -0.349 0.000 1.433 25 V HN 0.598 nan 8.190 nan 0.000 0.499 26 W N 1.945 123.057 121.300 -0.313 0.000 2.518 26 W HA 0.158 4.828 4.660 0.016 0.000 0.273 26 W C 1.066 177.540 176.519 -0.075 0.000 1.247 26 W CA 0.728 58.008 57.345 -0.109 0.000 1.288 26 W CB -0.246 29.298 29.460 0.140 0.000 1.107 26 W HN 0.550 nan 8.180 nan 0.000 0.586 27 G N 0.534 108.802 108.800 -0.887 0.000 3.393 27 G HA2 0.462 4.432 3.960 0.018 0.000 0.255 27 G HA3 0.462 4.432 3.960 0.018 0.000 0.255 27 G C 0.028 174.641 174.900 -0.478 0.000 1.097 27 G CA 0.412 45.040 45.100 -0.786 0.000 0.780 27 G HN 0.384 nan 8.290 nan 0.000 0.540 28 A N -0.544 122.039 122.820 -0.396 0.000 2.581 28 A HA 0.724 5.055 4.320 0.018 0.000 0.290 28 A C -0.182 177.292 177.584 -0.183 0.000 1.119 28 A CA -0.484 51.401 52.037 -0.253 0.000 0.670 28 A CB 0.670 19.512 19.000 -0.264 0.000 1.280 28 A HN 0.010 nan 8.150 nan 0.000 0.425 29 E N 0.083 120.221 120.200 -0.104 0.000 2.526 29 E HA 0.112 4.473 4.350 0.018 0.000 0.208 29 E C -0.140 176.431 176.600 -0.047 0.000 0.997 29 E CA 0.383 56.733 56.400 -0.083 0.000 0.961 29 E CB 0.595 30.259 29.700 -0.059 0.000 1.030 29 E HN 0.789 nan 8.360 nan 0.000 0.483 30 T N 0.160 114.717 114.554 0.005 0.000 2.926 30 T HA 0.402 4.763 4.350 0.018 0.000 0.307 30 T C 0.513 175.210 174.700 -0.005 0.000 1.059 30 T CA -0.624 61.491 62.100 0.025 0.000 1.122 30 T CB 1.532 70.465 68.868 0.107 0.000 0.972 30 T HN 0.058 nan 8.240 nan 0.000 0.545 31 A N 1.938 124.703 122.820 -0.091 0.000 2.445 31 A HA 0.470 4.800 4.320 0.018 0.000 0.242 31 A C 0.292 177.757 177.584 -0.198 0.000 1.075 31 A CA -0.434 51.532 52.037 -0.117 0.000 0.777 31 A CB 0.108 19.045 19.000 -0.105 0.000 1.013 31 A HN 0.942 nan 8.150 nan 0.000 0.493 32 Q N 0.621 120.346 119.800 -0.125 0.000 2.327 32 Q HA 0.523 4.874 4.340 0.018 0.000 0.265 32 Q C -2.041 173.912 176.000 -0.079 0.000 0.993 32 Q CA -0.576 55.158 55.803 -0.115 0.000 0.885 32 Q CB 1.906 30.651 28.738 0.012 0.000 1.379 32 Q HN 0.837 nan 8.270 nan 0.000 0.408 33 c N 3.944 122.500 118.600 -0.073 0.000 2.712 33 c HA 0.800 5.380 4.570 0.018 0.000 0.308 33 c C -0.604 173.462 174.090 -0.041 0.000 1.201 33 c CA -0.711 55.583 56.329 -0.058 0.000 1.554 33 c CB 0.961 43.439 42.510 -0.053 0.000 2.117 33 c HN 0.806 nan 8.230 nan 0.000 0.480 34 I N -0.652 119.892 120.570 -0.043 0.000 2.647 34 I HA 0.669 4.849 4.170 0.018 0.000 0.295 34 I C -0.709 175.412 176.117 0.007 0.000 1.078 34 I CA -0.421 60.875 61.300 -0.007 0.000 1.048 34 I CB 1.846 39.783 38.000 -0.106 0.000 1.239 34 I HN 0.686 nan 8.210 nan 0.000 0.421 35 E N 4.800 125.038 120.200 0.063 0.000 2.109 35 E HA 0.546 4.907 4.350 0.018 0.000 0.278 35 E C -1.500 175.165 176.600 0.109 0.000 0.954 35 E CA -0.695 55.738 56.400 0.056 0.000 0.779 35 E CB 1.802 31.527 29.700 0.040 0.000 1.093 35 E HN 0.602 nan 8.360 nan 0.000 0.401 36 V N 3.308 123.270 119.914 0.079 0.000 2.483 36 V HA 0.514 4.645 4.120 0.018 0.000 0.295 36 V C 0.623 176.770 176.094 0.088 0.000 1.035 36 V CA -0.801 61.566 62.300 0.112 0.000 0.896 36 V CB 1.764 33.622 31.823 0.059 0.000 0.986 36 V HN 0.780 nan 8.190 nan 0.000 0.447 37 G N 2.948 111.812 108.800 0.107 0.000 2.327 37 G HA2 0.466 4.437 3.960 0.018 0.000 0.302 37 G HA3 0.466 4.437 3.960 0.018 0.000 0.302 37 G C 0.612 175.564 174.900 0.085 0.000 1.113 37 G CA -0.458 44.691 45.100 0.082 0.000 0.921 37 G HN 0.753 nan 8.290 nan 0.000 0.425 38 L N 1.693 122.955 121.223 0.065 0.000 2.141 38 L HA -0.069 4.282 4.340 0.018 0.000 0.209 38 L C 2.507 179.420 176.870 0.072 0.000 1.094 38 L CA 1.125 56.002 54.840 0.061 0.000 0.763 38 L CB -0.065 42.020 42.059 0.042 0.000 0.908 38 L HN 0.512 nan 8.230 nan 0.000 0.437 39 E N -0.744 119.500 120.200 0.073 0.000 2.170 39 E HA -0.112 4.249 4.350 0.018 0.000 0.191 39 E C 2.051 178.718 176.600 0.112 0.000 0.981 39 E CA 1.530 57.976 56.400 0.078 0.000 0.830 39 E CB -0.007 29.730 29.700 0.062 0.000 0.775 39 E HN 0.507 nan 8.360 nan 0.000 0.470 40 T N -4.335 110.293 114.554 0.123 0.000 3.000 40 T HA 0.330 4.691 4.350 0.018 0.000 0.248 40 T C 1.748 176.569 174.700 0.201 0.000 1.034 40 T CA 0.327 62.522 62.100 0.158 0.000 1.060 40 T CB 0.596 69.539 68.868 0.124 0.000 0.983 40 T HN 0.247 nan 8.240 nan 0.000 0.482 41 G N 1.920 110.827 108.800 0.178 0.000 2.175 41 G HA2 -0.234 3.737 3.960 0.018 0.000 0.244 41 G HA3 -0.234 3.737 3.960 0.018 0.000 0.244 41 G C -0.133 174.911 174.900 0.240 0.000 0.982 41 G CA -0.183 45.038 45.100 0.202 0.000 0.641 41 G HN 0.618 nan 8.290 nan 0.000 0.527 42 N N 0.742 119.549 118.700 0.177 0.000 2.412 42 N HA 0.515 5.266 4.740 0.018 0.000 0.254 42 N C -0.081 175.546 175.510 0.195 0.000 1.232 42 N CA 0.977 54.100 53.050 0.122 0.000 0.880 42 N CB 0.219 38.747 38.487 0.068 0.000 1.076 42 N HN 0.728 nan 8.380 nan 0.000 0.458 43 F N -1.990 117.998 119.950 0.064 0.000 2.619 43 F HA 0.612 5.153 4.527 0.022 0.000 0.308 43 F C -0.635 175.189 175.800 0.039 0.000 1.097 43 F CA -0.931 57.095 58.000 0.042 0.000 0.953 43 F CB 1.143 40.162 39.000 0.032 0.000 1.287 43 F HN 0.060 nan 8.300 nan 0.000 0.446 44 T N 3.694 118.381 114.554 0.222 0.000 2.829 44 T HA 0.538 4.898 4.350 0.018 0.000 0.280 44 T C -0.196 174.588 174.700 0.141 0.000 0.999 44 T CA -0.518 61.627 62.100 0.076 0.000 0.983 44 T CB 1.461 70.325 68.868 -0.007 0.000 0.968 44 T HN 0.592 nan 8.240 nan 0.000 0.446 45 I N 3.667 124.267 120.570 0.050 0.000 2.347 45 I HA 0.105 4.285 4.170 0.018 0.000 0.294 45 I C 1.859 177.949 176.117 -0.046 0.000 1.090 45 I CA -0.170 61.142 61.300 0.019 0.000 1.314 45 I CB 0.797 38.763 38.000 -0.056 0.000 1.423 45 I HN 0.834 nan 8.210 nan 0.000 0.503 46 T N 2.903 117.441 114.554 -0.028 0.000 3.054 46 T HA 0.066 4.427 4.350 0.018 0.000 0.259 46 T C 0.828 175.490 174.700 -0.063 0.000 1.092 46 T CA 0.148 62.221 62.100 -0.045 0.000 1.121 46 T CB 0.231 69.082 68.868 -0.029 0.000 0.912 46 T HN 0.570 nan 8.240 nan 0.000 0.489 47 R N 0.070 120.526 120.500 -0.075 0.000 2.566 47 R HA 0.614 4.965 4.340 0.018 0.000 0.271 47 R C -2.308 173.904 176.300 -0.147 0.000 1.071 47 R CA -0.501 55.538 56.100 -0.101 0.000 0.915 47 R CB 1.813 32.058 30.300 -0.092 0.000 1.228 47 R HN 0.197 nan 8.270 nan 0.000 0.449 48 A N 3.558 126.258 122.820 -0.200 0.000 2.667 48 A HA 0.258 4.589 4.320 0.018 0.000 0.291 48 A C -1.153 176.199 177.584 -0.386 0.000 1.123 48 A CA -0.682 51.134 52.037 -0.368 0.000 0.832 48 A CB 1.017 19.895 19.000 -0.203 0.000 1.396 48 A HN 0.783 nan 8.150 nan 0.000 0.401 49 D N 1.295 121.412 120.400 -0.473 0.000 2.319 49 D HA 0.053 4.703 4.640 0.018 0.000 0.230 49 D C 0.185 176.369 176.300 -0.193 0.000 1.094 49 D CA 0.398 54.242 54.000 -0.261 0.000 0.856 49 D CB -0.080 40.615 40.800 -0.175 0.000 0.915 49 D HN 0.620 nan 8.370 nan 0.000 0.517 50 H N 0.947 120.005 119.070 -0.020 0.000 2.897 50 H HA 0.201 4.767 4.556 0.017 0.000 0.347 50 H C 0.041 175.383 175.328 0.023 0.000 1.068 50 H CA 0.546 56.586 56.048 -0.014 0.000 1.426 50 H CB 0.729 30.480 29.762 -0.018 0.000 1.410 50 H HN -0.060 nan 8.280 nan 0.000 0.597 51 D N 1.442 121.933 120.400 0.152 0.000 3.036 51 D HA 0.012 4.662 4.640 0.018 0.000 0.244 51 D C -0.023 176.329 176.300 0.087 0.000 1.337 51 D CA -0.300 53.766 54.000 0.110 0.000 0.829 51 D CB -0.396 40.445 40.800 0.068 0.000 1.478 51 D HN 0.590 nan 8.370 nan 0.000 0.570 52 N N 1.076 119.835 118.700 0.098 0.000 2.276 52 N HA 0.251 5.001 4.740 0.018 0.000 0.212 52 N C 1.101 176.668 175.510 0.096 0.000 1.127 52 N CA 0.428 53.508 53.050 0.049 0.000 0.834 52 N CB 0.388 38.845 38.487 -0.051 0.000 1.014 52 N HN 0.540 nan 8.380 nan 0.000 0.491 53 G N 1.822 110.698 108.800 0.127 0.000 2.561 53 G HA2 -0.363 3.607 3.960 0.018 0.000 0.289 53 G HA3 -0.363 3.607 3.960 0.018 0.000 0.289 53 G C 0.421 175.450 174.900 0.215 0.000 1.169 53 G CA 0.235 45.411 45.100 0.128 0.000 0.980 53 G HN 0.441 nan 8.290 nan 0.000 0.550 54 N N 2.408 121.220 118.700 0.186 0.000 2.398 54 N HA 0.073 4.823 4.740 0.018 0.000 0.188 54 N C 0.251 175.998 175.510 0.395 0.000 1.122 54 N CA 0.390 53.587 53.050 0.246 0.000 0.866 54 N CB -0.094 38.472 38.487 0.133 0.000 0.970 54 N HN 0.479 nan 8.380 nan 0.000 0.462 55 N N 0.413 119.272 118.700 0.266 0.000 2.405 55 N HA 0.200 4.950 4.740 0.018 0.000 0.299 55 N C -0.317 175.057 175.510 -0.226 0.000 1.075 55 N CA -0.406 52.691 53.050 0.078 0.000 0.884 55 N CB 2.506 40.982 38.487 -0.018 0.000 1.194 55 N HN -0.261 nan 8.380 nan 0.000 0.491 56 V N 1.698 121.297 119.914 -0.526 0.000 2.585 56 V HA 0.067 4.198 4.120 0.018 0.000 0.296 56 V C 1.384 176.934 176.094 -0.906 0.000 1.035 56 V CA 0.249 61.980 62.300 -0.949 0.000 1.084 56 V CB 0.825 32.230 31.823 -0.696 0.000 0.953 56 V HN 0.871 nan 8.190 nan 0.000 0.483 57 A N 4.004 126.337 122.820 -0.813 0.000 1.956 57 A HA 0.718 5.049 4.320 0.018 0.000 0.212 57 A C 0.952 177.910 177.584 -1.044 0.000 1.188 57 A CA 0.976 52.496 52.037 -0.861 0.000 0.675 57 A CB 0.118 18.645 19.000 -0.789 0.000 0.845 57 A HN 1.285 nan 8.150 nan 0.000 0.455 58 A N -2.568 119.753 122.820 -0.831 0.000 2.586 58 A HA 0.566 4.897 4.320 0.018 0.000 0.290 58 A C -1.638 175.957 177.584 0.018 0.000 1.086 58 A CA -0.277 51.458 52.037 -0.503 0.000 0.665 58 A CB 0.386 19.158 19.000 -0.380 0.000 1.279 58 A HN 0.911 nan 8.150 nan 0.000 0.423 59 Y N 1.300 121.678 120.300 0.130 0.000 2.513 59 Y HA 0.419 4.980 4.550 0.019 0.000 0.341 59 Y C -2.771 173.221 175.900 0.154 0.000 1.075 59 Y CA -2.564 55.667 58.100 0.220 0.000 1.190 59 Y CB 1.333 40.012 38.460 0.365 0.000 1.111 59 Y HN 0.442 nan 8.280 nan 0.000 0.644 60 P HA 0.341 nan 4.420 nan 0.000 0.264 60 P C -0.539 176.554 177.300 -0.345 0.000 1.193 60 P CA 0.654 63.650 63.100 -0.172 0.000 0.763 60 P CB 1.547 33.230 31.700 -0.029 0.000 0.810 61 A N 3.924 126.469 122.820 -0.457 0.000 2.602 61 A HA 0.731 5.062 4.320 0.018 0.000 0.290 61 A C -1.525 175.880 177.584 -0.299 0.000 1.114 61 A CA -0.748 51.015 52.037 -0.456 0.000 0.683 61 A CB 1.323 19.846 19.000 -0.795 0.000 1.281 61 A HN 0.542 nan 8.150 nan 0.000 0.416 62 I N 0.660 121.026 120.570 -0.340 0.000 2.509 62 I HA 0.775 4.956 4.170 0.018 0.000 0.293 62 I C -1.344 174.524 176.117 -0.415 0.000 1.020 62 I CA -0.870 60.202 61.300 -0.380 0.000 1.088 62 I CB 1.659 39.347 38.000 -0.520 0.000 1.267 62 I HN 0.857 nan 8.210 nan 0.000 0.430 63 Y N 5.384 125.578 120.300 -0.177 0.000 2.609 63 Y HA 0.689 5.250 4.550 0.019 0.000 0.342 63 Y C -2.081 174.103 175.900 0.473 0.000 1.058 63 Y CA -1.515 56.643 58.100 0.097 0.000 1.055 63 Y CB 1.277 39.802 38.460 0.109 0.000 1.292 63 Y HN 0.483 nan 8.280 nan 0.000 0.476 64 F N 1.846 122.151 119.950 0.592 0.000 2.518 64 F HA 0.781 5.321 4.527 0.021 0.000 0.323 64 F C 0.190 176.266 175.800 0.460 0.000 1.129 64 F CA 0.379 58.688 58.000 0.515 0.000 0.920 64 F CB 1.503 40.832 39.000 0.549 0.000 1.160 64 F HN 1.193 nan 8.300 nan 0.000 0.440 65 G N 2.999 111.736 108.800 -0.105 0.000 2.418 65 G HA2 -0.095 3.876 3.960 0.018 0.000 0.206 65 G HA3 -0.095 3.876 3.960 0.018 0.000 0.206 65 G C -1.672 173.363 174.900 0.225 0.000 1.202 65 G CA -0.530 44.543 45.100 -0.045 0.000 1.061 65 G HN 0.897 nan 8.290 nan 0.000 0.563 66 c N 0.147 118.868 118.600 0.201 0.000 2.271 66 c HA 0.687 5.268 4.570 0.018 0.000 0.323 66 c C 0.073 174.229 174.090 0.111 0.000 1.245 66 c CA -0.403 56.036 56.329 0.184 0.000 1.548 66 c CB -0.177 42.405 42.510 0.119 0.000 2.214 66 c HN 0.843 nan 8.230 nan 0.000 0.477 67 H N 2.325 121.333 119.070 -0.104 0.000 2.641 67 H HA 0.239 4.807 4.556 0.019 0.000 0.295 67 H C 0.206 175.561 175.328 0.044 0.000 1.070 67 H CA -0.043 55.889 56.048 -0.193 0.000 1.257 67 H CB 0.160 29.446 29.762 -0.793 0.000 1.393 67 H HN 0.853 nan 8.280 nan 0.000 0.464 68 W N 4.331 125.286 121.300 -0.575 0.000 5.963 68 W HA -0.259 4.411 4.660 0.016 0.000 0.400 68 W C 1.067 177.361 176.519 -0.375 0.000 1.530 68 W CA 1.334 58.310 57.345 -0.615 0.000 1.004 68 W CB -1.586 27.481 29.460 -0.655 0.000 2.706 68 W HN 1.119 nan 8.180 nan 0.000 1.495 69 G N -1.420 107.266 108.800 -0.190 0.000 2.253 69 G HA2 -0.092 3.878 3.960 0.018 0.000 0.251 69 G HA3 -0.092 3.878 3.960 0.018 0.000 0.251 69 G C 0.254 175.150 174.900 -0.007 0.000 0.998 69 G CA 0.150 45.182 45.100 -0.112 0.000 0.621 69 G HN 1.360 nan 8.290 nan 0.000 0.524 70 A N 0.348 123.211 122.820 0.072 0.000 2.343 70 A HA 0.610 4.941 4.320 0.018 0.000 0.305 70 A C 0.628 178.355 177.584 0.238 0.000 1.308 70 A CA 0.477 52.603 52.037 0.149 0.000 0.949 70 A CB -0.065 19.066 19.000 0.218 0.000 1.148 70 A HN 0.955 nan 8.150 nan 0.000 0.545 71 c N 2.046 120.735 118.600 0.147 0.000 2.366 71 c HA 0.746 5.327 4.570 0.018 0.000 0.345 71 c C 1.324 175.460 174.090 0.077 0.000 1.209 71 c CA -0.273 56.139 56.329 0.138 0.000 2.050 71 c CB 1.058 43.595 42.510 0.045 0.000 2.359 71 c HN 0.921 nan 8.230 nan 0.000 0.527 72 T N -0.359 114.210 114.554 0.024 0.000 2.788 72 T HA 0.301 4.662 4.350 0.018 0.000 0.280 72 T C 0.207 174.855 174.700 -0.087 0.000 0.984 72 T CA -0.378 61.678 62.100 -0.072 0.000 0.972 72 T CB 0.793 69.585 68.868 -0.126 0.000 1.039 72 T HN 0.682 nan 8.240 nan 0.000 0.530 73 S N 1.291 116.940 115.700 -0.084 0.000 2.505 73 S HA 0.139 4.619 4.470 0.018 0.000 0.276 73 S C 0.401 174.957 174.600 -0.073 0.000 1.274 73 S CA -0.469 57.691 58.200 -0.067 0.000 1.053 73 S CB -1.173 61.997 63.200 -0.051 0.000 0.919 73 S HN 0.745 nan 8.310 nan 0.000 0.490 74 N N 2.644 121.309 118.700 -0.059 0.000 2.714 74 N HA -0.164 4.586 4.740 0.018 0.000 0.252 74 N C 0.995 176.475 175.510 -0.050 0.000 1.014 74 N CA 1.034 54.061 53.050 -0.039 0.000 0.735 74 N CB -1.561 36.920 38.487 -0.010 0.000 0.924 74 N HN 0.793 nan 8.380 nan 0.000 0.540 75 S N -1.454 114.142 115.700 -0.173 0.000 2.436 75 S HA 0.142 4.622 4.470 0.018 0.000 0.228 75 S C 1.680 176.214 174.600 -0.109 0.000 1.014 75 S CA 1.274 59.233 58.200 -0.403 0.000 0.950 75 S CB 0.278 62.960 63.200 -0.863 0.000 0.784 75 S HN 1.070 nan 8.310 nan 0.000 0.504 76 G N 0.664 109.433 108.800 -0.052 0.000 2.179 76 G HA2 -0.202 3.768 3.960 0.018 0.000 0.260 76 G HA3 -0.202 3.768 3.960 0.018 0.000 0.260 76 G C -0.099 174.813 174.900 0.019 0.000 0.977 76 G CA 0.430 45.543 45.100 0.022 0.000 0.641 76 G HN 0.553 nan 8.290 nan 0.000 0.533 77 L N 1.369 122.567 121.223 -0.042 0.000 2.322 77 L HA 0.604 4.954 4.340 0.018 0.000 0.269 77 L C -1.538 175.312 176.870 -0.034 0.000 1.012 77 L CA -2.403 52.425 54.840 -0.021 0.000 0.815 77 L CB 1.645 43.680 42.059 -0.039 0.000 1.295 77 L HN -0.050 nan 8.230 nan 0.000 0.438 78 P HA 0.273 nan 4.420 nan 0.000 0.274 78 P C -1.303 176.059 177.300 0.102 0.000 1.231 78 P CA -0.473 62.580 63.100 -0.079 0.000 0.790 78 P CB 1.504 32.978 31.700 -0.377 0.000 0.951 79 R N 0.819 121.431 120.500 0.186 0.000 2.626 79 R HA 0.344 4.695 4.340 0.018 0.000 0.274 79 R C -0.208 176.154 176.300 0.103 0.000 1.031 79 R CA -0.788 55.433 56.100 0.203 0.000 0.898 79 R CB 1.760 32.127 30.300 0.113 0.000 1.222 79 R HN 0.373 nan 8.270 nan 0.000 0.455 80 R N 1.971 122.399 120.500 -0.119 0.000 2.623 80 R HA 0.032 4.382 4.340 0.018 0.000 0.271 80 R C 1.059 177.327 176.300 -0.054 0.000 1.043 80 R CA -0.140 55.785 56.100 -0.291 0.000 1.083 80 R CB 0.780 30.845 30.300 -0.391 0.000 0.974 80 R HN 0.445 nan 8.270 nan 0.000 0.436 81 V N 3.150 123.074 119.914 0.016 0.000 2.324 81 V HA -0.326 3.804 4.120 0.018 0.000 0.250 81 V C 2.437 178.536 176.094 0.009 0.000 1.060 81 V CA 2.265 64.610 62.300 0.074 0.000 1.042 81 V CB -0.670 31.205 31.823 0.087 0.000 0.650 81 V HN 0.836 nan 8.190 nan 0.000 0.450 82 Q N 0.122 119.901 119.800 -0.035 0.000 2.439 82 Q HA -0.199 4.151 4.340 0.018 0.000 0.211 82 Q C 1.456 177.441 176.000 -0.025 0.000 0.978 82 Q CA 1.754 57.533 55.803 -0.040 0.000 0.897 82 Q CB -0.317 28.386 28.738 -0.058 0.000 0.956 82 Q HN 0.704 nan 8.270 nan 0.000 0.483 83 E N 0.537 120.726 120.200 -0.018 0.000 2.481 83 E HA 0.212 4.573 4.350 0.018 0.000 0.198 83 E C -0.356 176.255 176.600 0.018 0.000 1.027 83 E CA -0.261 56.138 56.400 -0.001 0.000 0.900 83 E CB 0.481 30.180 29.700 -0.001 0.000 0.993 83 E HN 0.320 nan 8.360 nan 0.000 0.482 84 L N 1.220 122.460 121.223 0.027 0.000 2.292 84 L HA 0.171 4.521 4.340 0.018 0.000 0.284 84 L C 1.264 178.150 176.870 0.026 0.000 1.065 84 L CA -0.263 54.602 54.840 0.041 0.000 0.806 84 L CB 1.448 43.546 42.059 0.066 0.000 1.175 84 L HN 0.036 nan 8.230 nan 0.000 0.431 85 S N -0.230 115.485 115.700 0.025 0.000 2.514 85 S HA 0.151 4.632 4.470 0.018 0.000 0.223 85 S C 0.046 174.654 174.600 0.013 0.000 1.046 85 S CA -0.189 58.019 58.200 0.014 0.000 0.914 85 S CB 0.324 63.531 63.200 0.012 0.000 0.807 85 S HN 0.703 nan 8.310 nan 0.000 0.497 86 D N -0.288 120.124 120.400 0.021 0.000 2.886 86 D HA 0.541 5.192 4.640 0.018 0.000 0.216 86 D C -1.906 174.407 176.300 0.021 0.000 1.256 86 D CA -0.380 53.629 54.000 0.015 0.000 0.844 86 D CB 2.296 43.101 40.800 0.008 0.000 1.669 86 D HN 0.036 nan 8.370 nan 0.000 0.513 87 V N 4.260 124.183 119.914 0.015 0.000 2.524 87 V HA 0.646 4.777 4.120 0.018 0.000 0.297 87 V C -0.465 175.615 176.094 -0.022 0.000 1.035 87 V CA -0.788 61.517 62.300 0.009 0.000 0.867 87 V CB 1.523 33.369 31.823 0.039 0.000 1.004 87 V HN 0.470 nan 8.190 nan 0.000 0.426 88 R N 1.835 122.301 120.500 -0.056 0.000 2.807 88 R HA 0.874 5.225 4.340 0.018 0.000 0.276 88 R C -0.594 175.630 176.300 -0.127 0.000 0.979 88 R CA -0.652 55.405 56.100 -0.071 0.000 0.928 88 R CB 2.292 32.561 30.300 -0.051 0.000 1.191 88 R HN 0.707 nan 8.270 nan 0.000 0.471 89 T N -0.558 113.926 114.554 -0.117 0.000 2.889 89 T HA 0.543 4.903 4.350 0.018 0.000 0.315 89 T C -1.256 173.426 174.700 -0.030 0.000 1.291 89 T CA -0.294 61.720 62.100 -0.143 0.000 1.028 89 T CB 1.375 70.160 68.868 -0.138 0.000 1.235 89 T HN 0.449 nan 8.240 nan 0.000 0.491 90 S N 1.624 117.313 115.700 -0.019 0.000 2.570 90 S HA 0.892 5.372 4.470 0.018 0.000 0.286 90 S C -1.949 172.838 174.600 0.313 0.000 1.099 90 S CA -0.690 57.582 58.200 0.121 0.000 0.913 90 S CB 1.635 64.865 63.200 0.050 0.000 1.085 90 S HN 0.709 nan 8.310 nan 0.000 0.480 91 W N 1.011 122.388 121.300 0.128 0.000 3.464 91 W HA 0.488 5.156 4.660 0.014 0.000 0.292 91 W C -1.840 174.739 176.519 0.101 0.000 1.262 91 W CA -0.226 57.207 57.345 0.148 0.000 1.202 91 W CB 0.820 30.417 29.460 0.228 0.000 1.334 91 W HN 0.515 nan 8.180 nan 0.000 0.561 92 T N 5.695 120.075 114.554 -0.290 0.000 2.881 92 T HA 0.645 5.006 4.350 0.018 0.000 0.291 92 T C -0.743 173.504 174.700 -0.754 0.000 0.990 92 T CA -0.567 61.301 62.100 -0.388 0.000 0.976 92 T CB 0.748 69.518 68.868 -0.164 0.000 0.970 92 T HN 0.507 nan 8.240 nan 0.000 0.438 93 L N 0.628 121.411 121.223 -0.733 0.000 2.333 93 L HA 0.973 5.323 4.340 0.018 0.000 0.269 93 L C -0.336 176.353 176.870 -0.302 0.000 1.010 93 L CA -0.609 53.848 54.840 -0.638 0.000 0.818 93 L CB 1.763 43.356 42.059 -0.777 0.000 1.306 93 L HN 0.369 nan 8.230 nan 0.000 0.430 94 T N 2.554 116.967 114.554 -0.235 0.000 2.809 94 T HA 0.516 4.877 4.350 0.018 0.000 0.296 94 T C -2.583 171.976 174.700 -0.236 0.000 1.015 94 T CA -0.868 61.115 62.100 -0.196 0.000 0.954 94 T CB 1.222 69.979 68.868 -0.186 0.000 0.950 94 T HN 0.587 nan 8.240 nan 0.000 0.450 95 P HA 0.532 nan 4.420 nan 0.000 0.278 95 P C -0.515 176.713 177.300 -0.121 0.000 1.258 95 P CA -0.721 62.303 63.100 -0.125 0.000 0.811 95 P CB 1.078 32.860 31.700 0.137 0.000 1.063 96 I N -2.624 117.899 120.570 -0.078 0.000 3.170 96 I HA 0.532 4.712 4.170 0.018 0.000 0.312 96 I C 0.824 177.076 176.117 0.226 0.000 1.085 96 I CA -0.835 60.465 61.300 0.000 0.000 0.999 96 I CB 1.914 39.840 38.000 -0.123 0.000 1.233 96 I HN 0.274 nan 8.210 nan 0.000 0.467 97 T N -1.979 112.664 114.554 0.147 0.000 3.069 97 T HA 0.206 4.566 4.350 0.018 0.000 0.252 97 T C 0.659 175.454 174.700 0.159 0.000 1.053 97 T CA 0.388 62.576 62.100 0.147 0.000 0.964 97 T CB -0.729 68.181 68.868 0.070 0.000 1.005 97 T HN 0.896 nan 8.240 nan 0.000 0.532 98 T N -1.908 112.772 114.554 0.210 0.000 2.910 98 T HA 0.726 5.086 4.350 0.018 0.000 0.287 98 T C 0.597 175.495 174.700 0.330 0.000 1.050 98 T CA -0.230 61.984 62.100 0.190 0.000 1.011 98 T CB 1.347 70.284 68.868 0.114 0.000 1.195 98 T HN 1.141 nan 8.240 nan 0.000 0.540 99 G N 0.548 109.493 108.800 0.240 0.000 2.828 99 G HA2 -0.051 3.920 3.960 0.018 0.000 0.463 99 G HA3 -0.051 3.920 3.960 0.018 0.000 0.463 99 G C -0.940 174.105 174.900 0.241 0.000 1.394 99 G CA -0.783 44.504 45.100 0.312 0.000 0.862 99 G HN 0.909 nan 8.290 nan 0.000 0.540 100 R N 0.486 121.159 120.500 0.289 0.000 2.435 100 R HA 0.573 4.923 4.340 0.018 0.000 0.308 100 R C 0.027 176.570 176.300 0.405 0.000 0.975 100 R CA -0.500 55.663 56.100 0.106 0.000 0.867 100 R CB 1.353 31.685 30.300 0.053 0.000 1.171 100 R HN 0.814 nan 8.270 nan 0.000 0.470 101 W N 1.423 122.915 121.300 0.320 0.000 2.937 101 W HA 0.385 5.057 4.660 0.020 0.000 0.360 101 W C -1.624 175.145 176.519 0.416 0.000 1.215 101 W CA -0.950 56.685 57.345 0.484 0.000 1.183 101 W CB 0.587 30.245 29.460 0.330 0.000 1.458 101 W HN 0.450 nan 8.180 nan 0.000 0.574 102 N N 0.628 119.801 118.700 0.789 0.000 2.571 102 N HA 0.708 5.459 4.740 0.018 0.000 0.273 102 N C -1.886 174.110 175.510 0.810 0.000 1.340 102 N CA -0.719 52.647 53.050 0.527 0.000 0.789 102 N CB 1.754 40.104 38.487 -0.229 0.000 1.514 102 N HN 0.731 nan 8.380 nan 0.000 0.499 103 A N -0.325 122.910 122.820 0.693 0.000 2.323 103 A HA 0.878 5.208 4.320 0.018 0.000 0.305 103 A C -0.910 176.952 177.584 0.463 0.000 1.275 103 A CA -0.280 52.148 52.037 0.651 0.000 0.804 103 A CB -0.178 19.248 19.000 0.709 0.000 1.152 103 A HN 1.139 nan 8.150 nan 0.000 0.487 104 A N 1.920 124.881 122.820 0.235 0.000 2.594 104 A HA 0.707 5.037 4.320 0.018 0.000 0.295 104 A C -1.441 176.161 177.584 0.030 0.000 1.071 104 A CA -0.522 51.620 52.037 0.175 0.000 0.685 104 A CB 0.679 19.626 19.000 -0.089 0.000 1.285 104 A HN 0.669 nan 8.150 nan 0.000 0.405 105 Y N 0.556 120.873 120.300 0.029 0.000 2.301 105 Y HA 0.460 5.018 4.550 0.014 0.000 0.328 105 Y C 0.209 176.106 175.900 -0.005 0.000 1.242 105 Y CA 0.846 58.923 58.100 -0.040 0.000 1.323 105 Y CB 1.133 39.550 38.460 -0.072 0.000 1.266 105 Y HN 0.671 nan 8.280 nan 0.000 0.527 106 D N 2.571 123.044 120.400 0.122 0.000 2.575 106 D HA 0.414 5.064 4.640 0.018 0.000 0.250 106 D C -1.352 174.856 176.300 -0.154 0.000 1.279 106 D CA -0.236 53.710 54.000 -0.090 0.000 0.925 106 D CB 0.627 41.372 40.800 -0.091 0.000 1.261 106 D HN 0.359 nan 8.370 nan 0.000 0.567 107 I N 3.015 123.407 120.570 -0.296 0.000 2.389 107 I HA 0.442 4.622 4.170 0.018 0.000 0.288 107 I C -0.637 175.151 176.117 -0.548 0.000 0.999 107 I CA -0.860 60.276 61.300 -0.273 0.000 1.129 107 I CB 1.387 39.346 38.000 -0.069 0.000 1.288 107 I HN 0.193 nan 8.210 nan 0.000 0.444 108 W N 5.950 126.969 121.300 -0.469 0.000 2.469 108 W HA 0.621 5.291 4.660 0.016 0.000 0.320 108 W C -0.741 175.377 176.519 -0.669 0.000 1.086 108 W CA -0.335 56.601 57.345 -0.681 0.000 1.211 108 W CB 1.230 29.877 29.460 -1.355 0.000 1.298 108 W HN 0.161 nan 8.180 nan 0.000 0.525 109 F N 1.888 121.937 119.950 0.164 0.000 2.588 109 F HA 0.665 5.203 4.527 0.018 0.000 0.314 109 F C 0.248 176.202 175.800 0.256 0.000 1.069 109 F CA -0.940 57.246 58.000 0.311 0.000 0.931 109 F CB 2.187 41.404 39.000 0.362 0.000 1.260 109 F HN 0.197 nan 8.300 nan 0.000 0.465 110 S N 0.917 116.887 115.700 0.450 0.000 2.567 110 S HA 0.506 4.986 4.470 0.018 0.000 0.270 110 S C -2.884 171.704 174.600 -0.020 0.000 1.152 110 S CA -1.222 56.995 58.200 0.029 0.000 0.835 110 S CB 2.013 65.269 63.200 0.094 0.000 1.115 110 S HN 0.193 nan 8.310 nan 0.000 0.459 111 P HA 0.085 nan 4.420 nan 0.000 0.223 111 P C 0.518 177.963 177.300 0.241 0.000 1.151 111 P CA 0.889 63.958 63.100 -0.052 0.000 0.787 111 P CB -0.179 31.455 31.700 -0.110 0.000 0.788 112 V N -4.723 115.266 119.914 0.126 0.000 2.994 112 V HA 0.441 4.571 4.120 0.018 0.000 0.318 112 V C 1.422 177.450 176.094 -0.109 0.000 1.085 112 V CA -0.214 62.098 62.300 0.021 0.000 0.998 112 V CB 0.847 32.639 31.823 -0.051 0.000 1.063 112 V HN -0.074 nan 8.190 nan 0.000 0.447 113 T N -1.565 112.800 114.554 -0.316 0.000 3.043 113 T HA 0.050 4.411 4.350 0.018 0.000 0.263 113 T C 0.767 175.412 174.700 -0.092 0.000 1.094 113 T CA 0.802 62.678 62.100 -0.373 0.000 1.127 113 T CB -0.529 68.053 68.868 -0.476 0.000 0.905 113 T HN 0.689 nan 8.240 nan 0.000 0.490 114 N N 2.106 120.719 118.700 -0.145 0.000 2.444 114 N HA 0.250 5.001 4.740 0.018 0.000 0.271 114 N C 0.666 175.948 175.510 -0.379 0.000 1.069 114 N CA -0.083 52.845 53.050 -0.203 0.000 0.965 114 N CB 1.438 39.812 38.487 -0.188 0.000 1.092 114 N HN 0.283 nan 8.380 nan 0.000 0.476 115 S N 0.925 116.330 115.700 -0.492 0.000 2.578 115 S HA 0.192 4.673 4.470 0.018 0.000 0.231 115 S C 1.659 175.767 174.600 -0.820 0.000 0.994 115 S CA -0.054 57.589 58.200 -0.927 0.000 0.956 115 S CB 0.096 62.682 63.200 -1.023 0.000 0.870 115 S HN 0.512 nan 8.310 nan 0.000 0.494 116 G N 2.736 111.252 108.800 -0.473 0.000 2.450 116 G HA2 -0.180 3.791 3.960 0.018 0.000 0.220 116 G HA3 -0.180 3.791 3.960 0.018 0.000 0.220 116 G C 1.132 175.845 174.900 -0.312 0.000 1.130 116 G CA 0.627 45.533 45.100 -0.324 0.000 0.760 116 G HN 0.572 nan 8.290 nan 0.000 0.557 117 N N 0.863 119.324 118.700 -0.399 0.000 2.273 117 N HA 0.315 5.065 4.740 0.018 0.000 0.231 117 N C 1.066 176.296 175.510 -0.468 0.000 1.134 117 N CA 0.772 53.637 53.050 -0.309 0.000 0.856 117 N CB 0.952 39.304 38.487 -0.224 0.000 1.068 117 N HN 0.495 nan 8.380 nan 0.000 0.510 118 G N 0.775 108.967 108.800 -1.012 0.000 2.548 118 G HA2 -0.247 3.723 3.960 0.018 0.000 0.208 118 G HA3 -0.247 3.723 3.960 0.018 0.000 0.208 118 G C -0.978 172.896 174.900 -1.710 0.000 1.308 118 G CA -0.674 43.502 45.100 -1.541 0.000 0.924 118 G HN 0.264 nan 8.290 nan 0.000 0.540 119 Y N 0.522 120.262 120.300 -0.934 0.000 2.672 119 Y HA 0.624 5.185 4.550 0.018 0.000 0.272 119 Y C 1.257 177.016 175.900 -0.235 0.000 1.055 119 Y CA 0.107 57.820 58.100 -0.646 0.000 1.151 119 Y CB 0.824 38.841 38.460 -0.738 0.000 1.190 119 Y HN 0.644 nan 8.280 nan 0.000 0.574 120 S N 0.695 116.377 115.700 -0.031 0.000 2.552 120 S HA 0.341 4.822 4.470 0.018 0.000 0.289 120 S C 1.416 176.067 174.600 0.084 0.000 1.304 120 S CA 1.303 59.608 58.200 0.176 0.000 1.063 120 S CB 0.215 63.479 63.200 0.106 0.000 0.848 120 S HN 1.087 nan 8.310 nan 0.000 0.499 121 G N 2.996 111.892 108.800 0.160 0.000 2.179 121 G HA2 -0.181 3.790 3.960 0.018 0.000 0.260 121 G HA3 -0.181 3.790 3.960 0.018 0.000 0.260 121 G C 0.567 175.355 174.900 -0.187 0.000 0.977 121 G CA 0.409 45.538 45.100 0.049 0.000 0.641 121 G HN 1.225 nan 8.290 nan 0.000 0.533 122 G N -0.583 108.148 108.800 -0.115 0.000 3.134 122 G HA2 0.944 4.915 3.960 0.018 0.000 0.158 122 G HA3 0.944 4.915 3.960 0.018 0.000 0.158 122 G C -0.043 174.946 174.900 0.148 0.000 1.334 122 G CA 0.684 45.540 45.100 -0.407 0.000 1.001 122 G HN 1.731 nan 8.290 nan 0.000 0.600 123 A N -1.107 121.938 122.820 0.374 0.000 2.594 123 A HA 0.708 5.039 4.320 0.018 0.000 0.295 123 A C -1.314 176.492 177.584 0.371 0.000 1.071 123 A CA -0.418 51.928 52.037 0.516 0.000 0.685 123 A CB 1.784 21.100 19.000 0.526 0.000 1.285 123 A HN 0.557 nan 8.150 nan 0.000 0.405 124 E N 1.436 121.770 120.200 0.224 0.000 2.185 124 E HA 0.548 4.908 4.350 0.018 0.000 0.261 124 E C -1.866 174.653 176.600 -0.135 0.000 0.879 124 E CA -0.415 55.791 56.400 -0.324 0.000 0.756 124 E CB 1.268 30.691 29.700 -0.461 0.000 1.152 124 E HN 0.643 nan 8.360 nan 0.000 0.416 125 L N 6.137 127.312 121.223 -0.079 0.000 2.298 125 L HA 0.504 4.855 4.340 0.018 0.000 0.284 125 L C -0.887 175.963 176.870 -0.034 0.000 1.013 125 L CA -0.434 54.427 54.840 0.036 0.000 0.824 125 L CB 0.833 43.052 42.059 0.267 0.000 1.221 125 L HN 0.645 nan 8.230 nan 0.000 0.418 126 M N 5.825 125.410 119.600 -0.024 0.000 2.472 126 M HA 0.498 4.988 4.480 0.018 0.000 0.331 126 M C -0.943 175.511 176.300 0.257 0.000 1.170 126 M CA -0.541 54.832 55.300 0.121 0.000 1.009 126 M CB 2.356 35.099 32.600 0.239 0.000 1.672 126 M HN 0.458 nan 8.290 nan 0.000 0.453 127 I N 1.721 122.482 120.570 0.318 0.000 2.493 127 I HA 0.244 4.424 4.170 0.018 0.000 0.279 127 I C -1.509 174.994 176.117 0.643 0.000 1.045 127 I CA -0.466 61.007 61.300 0.289 0.000 1.106 127 I CB 1.038 38.900 38.000 -0.230 0.000 1.216 127 I HN 0.597 nan 8.210 nan 0.000 0.459 128 W N 6.813 128.369 121.300 0.428 0.000 2.358 128 W HA 0.362 5.033 4.660 0.018 0.000 0.307 128 W C 0.741 177.696 176.519 0.727 0.000 1.203 128 W CA -0.492 57.172 57.345 0.530 0.000 1.279 128 W CB 0.493 30.177 29.460 0.373 0.000 1.264 128 W HN 0.463 nan 8.180 nan 0.000 0.474 129 L N 2.377 124.112 121.223 0.854 0.000 2.425 129 L HA 0.229 4.579 4.340 0.018 0.000 0.215 129 L C 0.577 177.725 176.870 0.463 0.000 1.065 129 L CA 0.542 55.791 54.840 0.682 0.000 0.842 129 L CB 0.011 42.431 42.059 0.603 0.000 1.033 129 L HN 0.413 nan 8.230 nan 0.000 0.474 130 N N -1.491 117.516 118.700 0.511 0.000 2.823 130 N HA 0.431 5.182 4.740 0.018 0.000 0.251 130 N C -2.014 173.709 175.510 0.355 0.000 1.392 130 N CA -0.703 52.399 53.050 0.087 0.000 0.864 130 N CB 1.983 40.573 38.487 0.171 0.000 1.481 130 N HN 0.062 nan 8.380 nan 0.000 0.508 131 W N 0.453 121.735 121.300 -0.032 0.000 2.926 131 W HA 0.608 5.280 4.660 0.020 0.000 0.361 131 W C -2.021 174.004 176.519 -0.824 0.000 1.195 131 W CA -0.629 56.437 57.345 -0.464 0.000 1.177 131 W CB 0.598 30.001 29.460 -0.095 0.000 1.453 131 W HN 0.584 nan 8.180 nan 0.000 0.571 132 N N -1.129 117.083 118.700 -0.813 0.000 2.859 132 N HA 0.468 5.218 4.740 0.018 0.000 0.250 132 N C 0.144 175.428 175.510 -0.376 0.000 1.341 132 N CA 0.273 52.959 53.050 -0.606 0.000 0.881 132 N CB 1.881 39.899 38.487 -0.782 0.000 1.516 132 N HN 1.717 nan 8.380 nan 0.000 0.503 133 G N 0.379 109.076 108.800 -0.172 0.000 2.136 133 G HA2 0.051 4.021 3.960 0.018 0.000 0.242 133 G HA3 0.051 4.021 3.960 0.018 0.000 0.242 133 G C 0.892 175.719 174.900 -0.122 0.000 0.989 133 G CA 0.833 45.861 45.100 -0.121 0.000 0.682 133 G HN 1.858 nan 8.290 nan 0.000 0.522 134 G N -2.091 106.663 108.800 -0.077 0.000 2.143 134 G HA2 0.061 4.032 3.960 0.018 0.000 0.248 134 G HA3 0.061 4.032 3.960 0.018 0.000 0.248 134 G C 1.045 175.827 174.900 -0.197 0.000 0.991 134 G CA 1.299 46.343 45.100 -0.092 0.000 0.689 134 G HN 2.309 nan 8.290 nan 0.000 0.522 135 V N -2.040 117.698 119.914 -0.293 0.000 2.811 135 V HA 0.790 4.920 4.120 0.018 0.000 0.302 135 V C 0.633 176.566 176.094 -0.269 0.000 1.063 135 V CA -0.528 61.487 62.300 -0.474 0.000 1.088 135 V CB 1.323 32.616 31.823 -0.884 0.000 0.982 135 V HN 0.269 nan 8.190 nan 0.000 0.485 136 M N 3.323 122.771 119.600 -0.254 0.000 2.619 136 M HA 0.614 5.105 4.480 0.018 0.000 0.297 136 M C -2.725 173.303 176.300 -0.454 0.000 1.229 136 M CA -2.017 53.011 55.300 -0.452 0.000 0.860 136 M CB 1.460 33.807 32.600 -0.421 0.000 1.741 136 M HN 0.498 nan 8.290 nan 0.000 0.462 137 P HA 0.300 nan 4.420 nan 0.000 0.272 137 P C 0.115 177.230 177.300 -0.307 0.000 1.240 137 P CA -0.185 62.399 63.100 -0.861 0.000 0.791 137 P CB 0.377 31.113 31.700 -1.608 0.000 0.978 138 G N -0.577 108.241 108.800 0.030 0.000 2.599 138 G HA2 0.452 4.423 3.960 0.018 0.000 0.264 138 G HA3 0.452 4.423 3.960 0.018 0.000 0.264 138 G C 0.408 175.362 174.900 0.090 0.000 1.200 138 G CA 0.119 45.216 45.100 -0.005 0.000 0.896 138 G HN 0.814 nan 8.290 nan 0.000 0.536 139 G N -0.475 108.376 108.800 0.085 0.000 2.528 139 G HA2 0.179 4.150 3.960 0.018 0.000 0.262 139 G HA3 0.179 4.150 3.960 0.018 0.000 0.262 139 G C 0.336 175.376 174.900 0.234 0.000 1.200 139 G CA 1.017 46.150 45.100 0.055 0.000 0.951 139 G HN 2.302 nan 8.290 nan 0.000 0.566 140 S N -1.215 114.558 115.700 0.122 0.000 2.569 140 S HA 0.711 5.192 4.470 0.018 0.000 0.280 140 S C -0.364 173.976 174.600 -0.433 0.000 1.111 140 S CA 0.058 58.208 58.200 -0.082 0.000 0.887 140 S CB 2.345 65.488 63.200 -0.095 0.000 1.095 140 S HN 1.109 nan 8.310 nan 0.000 0.476 141 R N 1.127 120.988 120.500 -1.065 0.000 2.351 141 R HA 0.372 4.723 4.340 0.018 0.000 0.318 141 R C 0.908 176.904 176.300 -0.506 0.000 1.055 141 R CA 0.013 55.409 56.100 -1.173 0.000 0.968 141 R CB 0.380 29.846 30.300 -1.389 0.000 0.974 141 R HN 0.753 nan 8.270 nan 0.000 0.439 142 V N 1.228 120.949 119.914 -0.322 0.000 3.661 142 V HA 0.540 4.670 4.120 0.018 0.000 0.271 142 V C 0.386 176.406 176.094 -0.124 0.000 1.315 142 V CA 0.722 62.932 62.300 -0.151 0.000 1.072 142 V CB -0.055 31.753 31.823 -0.026 0.000 0.830 142 V HN 0.747 nan 8.190 nan 0.000 0.443 143 A N -0.775 121.959 122.820 -0.144 0.000 2.515 143 A HA 0.741 5.072 4.320 0.018 0.000 0.292 143 A C -0.637 176.919 177.584 -0.047 0.000 1.065 143 A CA -0.025 51.964 52.037 -0.079 0.000 0.641 143 A CB 0.989 19.966 19.000 -0.039 0.000 1.306 143 A HN 0.183 nan 8.150 nan 0.000 0.441 144 T N 0.333 114.892 114.554 0.008 0.000 3.011 144 T HA 0.607 4.968 4.350 0.018 0.000 0.303 144 T C -1.414 173.344 174.700 0.096 0.000 0.997 144 T CA -0.291 61.851 62.100 0.071 0.000 1.007 144 T CB 1.230 70.126 68.868 0.047 0.000 1.017 144 T HN 1.683 nan 8.240 nan 0.000 0.443 145 V N 2.500 122.521 119.914 0.178 0.000 3.078 145 V HA 0.638 4.768 4.120 0.018 0.000 0.311 145 V C -1.088 175.140 176.094 0.223 0.000 1.138 145 V CA -0.953 61.443 62.300 0.160 0.000 1.007 145 V CB 2.242 34.151 31.823 0.144 0.000 1.045 145 V HN 0.919 nan 8.190 nan 0.000 0.432 146 E N 4.306 124.591 120.200 0.142 0.000 2.115 146 E HA 0.621 4.982 4.350 0.018 0.000 0.282 146 E C -1.568 175.100 176.600 0.115 0.000 0.987 146 E CA -0.335 56.154 56.400 0.148 0.000 0.797 146 E CB 0.934 30.678 29.700 0.074 0.000 1.086 146 E HN 0.614 nan 8.360 nan 0.000 0.397 147 L N 2.918 124.262 121.223 0.202 0.000 2.434 147 L HA 0.510 4.860 4.340 0.018 0.000 0.260 147 L C 0.040 176.940 176.870 0.050 0.000 0.983 147 L CA -0.950 53.846 54.840 -0.073 0.000 0.820 147 L CB 1.982 43.692 42.059 -0.581 0.000 1.361 147 L HN 0.748 nan 8.230 nan 0.000 0.410 148 A N 1.898 124.668 122.820 -0.083 0.000 2.665 148 A HA -0.022 4.308 4.320 0.018 0.000 0.301 148 A C 1.326 179.024 177.584 0.190 0.000 1.509 148 A CA 1.423 53.488 52.037 0.046 0.000 0.789 148 A CB -1.863 17.170 19.000 0.056 0.000 1.024 148 A HN 1.970 nan 8.150 nan 0.000 0.460 149 G N -3.725 105.162 108.800 0.146 0.000 2.179 149 G HA2 0.272 4.242 3.960 0.018 0.000 0.260 149 G HA3 0.272 4.242 3.960 0.018 0.000 0.260 149 G C 0.604 175.588 174.900 0.140 0.000 0.977 149 G CA 1.261 46.441 45.100 0.133 0.000 0.641 149 G HN 2.719 nan 8.290 nan 0.000 0.533 150 A N -1.560 121.386 122.820 0.210 0.000 2.552 150 A HA 0.936 5.266 4.320 0.018 0.000 0.288 150 A C -0.242 177.308 177.584 -0.056 0.000 1.193 150 A CA 0.409 52.456 52.037 0.016 0.000 0.713 150 A CB 1.014 19.916 19.000 -0.162 0.000 1.305 150 A HN 0.819 nan 8.150 nan 0.000 0.424 151 T N 0.707 115.078 114.554 -0.305 0.000 2.797 151 T HA 0.584 4.944 4.350 0.018 0.000 0.279 151 T C -1.467 173.029 174.700 -0.340 0.000 0.991 151 T CA 0.247 62.257 62.100 -0.151 0.000 0.979 151 T CB 0.303 69.142 68.868 -0.048 0.000 0.943 151 T HN 0.467 nan 8.240 nan 0.000 0.444 152 W N 1.163 122.584 121.300 0.202 0.000 2.915 152 W HA 0.477 5.146 4.660 0.014 0.000 0.337 152 W C -0.059 176.594 176.519 0.224 0.000 1.102 152 W CA -1.031 56.484 57.345 0.283 0.000 1.224 152 W CB 0.894 30.624 29.460 0.450 0.000 1.416 152 W HN 0.525 nan 8.180 nan 0.000 0.503 153 E N 1.234 121.687 120.200 0.421 0.000 2.313 153 E HA 0.383 4.743 4.350 0.018 0.000 0.276 153 E C -0.821 175.933 176.600 0.257 0.000 1.031 153 E CA -0.618 55.939 56.400 0.262 0.000 0.857 153 E CB 1.533 31.423 29.700 0.316 0.000 1.040 153 E HN 0.131 nan 8.360 nan 0.000 0.408 154 V N 3.764 123.694 119.914 0.026 0.000 2.347 154 V HA 0.226 4.356 4.120 0.018 0.000 0.280 154 V C -0.903 175.095 176.094 -0.160 0.000 1.021 154 V CA -0.755 61.470 62.300 -0.125 0.000 0.847 154 V CB 0.101 31.832 31.823 -0.153 0.000 0.990 154 V HN 0.595 nan 8.190 nan 0.000 0.444 155 W N 4.471 125.623 121.300 -0.246 0.000 2.520 155 W HA 0.664 5.335 4.660 0.018 0.000 0.323 155 W C -0.621 175.814 176.519 -0.140 0.000 1.062 155 W CA -0.642 56.604 57.345 -0.165 0.000 1.215 155 W CB 1.287 30.636 29.460 -0.185 0.000 1.340 155 W HN 0.557 nan 8.180 nan 0.000 0.516 156 Y N 1.837 122.099 120.300 -0.063 0.000 2.477 156 Y HA 0.789 5.350 4.550 0.017 0.000 0.347 156 Y C -1.097 174.670 175.900 -0.221 0.000 0.981 156 Y CA -1.671 56.274 58.100 -0.257 0.000 1.033 156 Y CB 1.640 39.808 38.460 -0.487 0.000 1.245 156 Y HN 0.554 nan 8.280 nan 0.000 0.455 157 A N 4.090 126.106 122.820 -1.339 0.000 2.459 157 A HA 0.456 4.787 4.320 0.018 0.000 0.296 157 A C -1.992 174.643 177.584 -1.581 0.000 1.039 157 A CA -0.697 50.533 52.037 -1.344 0.000 0.698 157 A CB 1.165 19.280 19.000 -1.475 0.000 1.261 157 A HN 0.663 nan 8.150 nan 0.000 0.405 158 D N 2.596 122.380 120.400 -1.027 0.000 2.456 158 D HA 0.456 5.106 4.640 0.018 0.000 0.219 158 D C -0.294 175.875 176.300 -0.218 0.000 1.126 158 D CA 0.148 53.853 54.000 -0.491 0.000 0.890 158 D CB 0.113 40.832 40.800 -0.135 0.000 1.025 158 D HN 0.402 nan 8.370 nan 0.000 0.511 159 W N 1.384 122.506 121.300 -0.297 0.000 2.612 159 W HA 0.255 4.925 4.660 0.017 0.000 0.605 159 W C 1.358 177.696 176.519 -0.301 0.000 1.350 159 W CA -0.570 56.552 57.345 -0.372 0.000 1.033 159 W CB -0.708 28.365 29.460 -0.645 0.000 3.224 159 W HN 0.137 nan 8.180 nan 0.000 0.737 160 D N -0.485 119.834 120.400 -0.134 0.000 2.263 160 D HA -0.044 4.607 4.640 0.018 0.000 0.208 160 D C 0.139 176.578 176.300 0.233 0.000 0.971 160 D CA 1.255 55.267 54.000 0.019 0.000 0.867 160 D CB -0.038 40.799 40.800 0.062 0.000 0.929 160 D HN 0.233 nan 8.370 nan 0.000 0.492 161 W N -0.459 121.008 121.300 0.279 0.000 3.029 161 W HA 0.450 5.120 4.660 0.018 0.000 0.339 161 W C -0.908 175.753 176.519 0.236 0.000 1.198 161 W CA -1.209 56.288 57.345 0.253 0.000 1.148 161 W CB 0.027 29.678 29.460 0.318 0.000 1.451 161 W HN -0.422 nan 8.180 nan 0.000 0.564 162 N N 1.440 120.418 118.700 0.463 0.000 2.442 162 N HA 0.119 4.869 4.740 0.018 0.000 0.265 162 N C -1.562 174.123 175.510 0.291 0.000 1.138 162 N CA -0.441 52.786 53.050 0.295 0.000 0.956 162 N CB 0.749 39.503 38.487 0.445 0.000 1.067 162 N HN 0.506 nan 8.380 nan 0.000 0.474 163 Y N 4.134 124.282 120.300 -0.255 0.000 2.335 163 Y HA 0.481 5.041 4.550 0.018 0.000 0.339 163 Y C -1.064 174.698 175.900 -0.229 0.000 0.987 163 Y CA -0.728 57.223 58.100 -0.248 0.000 1.140 163 Y CB 0.417 38.407 38.460 -0.784 0.000 1.173 163 Y HN 0.374 nan 8.280 nan 0.000 0.486 164 I N 6.197 126.510 120.570 -0.429 0.000 2.447 164 I HA 0.665 4.845 4.170 0.018 0.000 0.287 164 I C -0.795 175.036 176.117 -0.477 0.000 1.023 164 I CA -0.734 60.373 61.300 -0.322 0.000 1.083 164 I CB 1.938 39.921 38.000 -0.029 0.000 1.245 164 I HN 0.720 nan 8.210 nan 0.000 0.434 165 A N 5.563 128.108 122.820 -0.459 0.000 2.343 165 A HA 0.769 5.099 4.320 0.018 0.000 0.308 165 A C -1.576 175.888 177.584 -0.199 0.000 1.092 165 A CA -0.410 51.431 52.037 -0.328 0.000 0.751 165 A CB 0.536 19.248 19.000 -0.479 0.000 1.203 165 A HN 0.558 nan 8.150 nan 0.000 0.452 166 Y N 1.501 121.843 120.300 0.070 0.000 2.353 166 Y HA 0.504 5.065 4.550 0.018 0.000 0.340 166 Y C 0.729 176.874 175.900 0.408 0.000 0.972 166 Y CA -0.045 58.211 58.100 0.260 0.000 1.157 166 Y CB 1.278 39.846 38.460 0.180 0.000 1.157 166 Y HN 0.725 nan 8.280 nan 0.000 0.495 167 R N 4.121 124.927 120.500 0.510 0.000 2.310 167 R HA 0.403 4.754 4.340 0.018 0.000 0.324 167 R C -0.334 176.300 176.300 0.557 0.000 0.955 167 R CA -0.871 55.474 56.100 0.408 0.000 0.830 167 R CB 0.713 30.928 30.300 -0.142 0.000 1.154 167 R HN 0.749 nan 8.270 nan 0.000 0.458 168 R N 1.480 122.343 120.500 0.605 0.000 2.585 168 R HA -0.048 4.303 4.340 0.018 0.000 0.275 168 R C 1.135 177.568 176.300 0.221 0.000 1.018 168 R CA 0.864 56.990 56.100 0.044 0.000 1.072 168 R CB 0.739 30.992 30.300 -0.078 0.000 0.953 168 R HN 0.817 nan 8.270 nan 0.000 0.419 169 T N -1.155 113.419 114.554 0.034 0.000 2.881 169 T HA -0.104 4.256 4.350 0.018 0.000 0.270 169 T C 0.853 175.663 174.700 0.183 0.000 1.068 169 T CA 1.282 63.455 62.100 0.121 0.000 1.131 169 T CB -0.185 68.709 68.868 0.043 0.000 0.871 169 T HN 0.678 nan 8.240 nan 0.000 0.479 170 T N 0.005 114.629 114.554 0.117 0.000 2.886 170 T HA 0.604 4.965 4.350 0.018 0.000 0.292 170 T C -3.330 171.384 174.700 0.023 0.000 1.012 170 T CA -2.132 60.017 62.100 0.082 0.000 0.982 170 T CB 2.620 71.496 68.868 0.013 0.000 1.018 170 T HN -0.060 nan 8.240 nan 0.000 0.451 171 P HA 0.365 nan 4.420 nan 0.000 0.272 171 P C -0.388 176.851 177.300 -0.101 0.000 1.230 171 P CA 0.055 62.992 63.100 -0.271 0.000 0.788 171 P CB 1.027 32.354 31.700 -0.621 0.000 0.949 172 T N -0.997 113.541 114.554 -0.027 0.000 2.865 172 T HA 0.478 4.839 4.350 0.018 0.000 0.294 172 T C 0.681 175.396 174.700 0.024 0.000 1.119 172 T CA -0.165 61.945 62.100 0.017 0.000 1.007 172 T CB 0.912 69.824 68.868 0.074 0.000 1.225 172 T HN 0.494 nan 8.240 nan 0.000 0.515 173 T N -0.955 113.600 114.554 0.002 0.000 3.040 173 T HA 0.435 4.796 4.350 0.018 0.000 0.266 173 T C 0.364 175.017 174.700 -0.078 0.000 1.005 173 T CA 0.372 62.442 62.100 -0.050 0.000 0.906 173 T CB -0.200 68.629 68.868 -0.066 0.000 1.082 173 T HN 0.867 nan 8.240 nan 0.000 0.531 174 S N 0.454 116.159 115.700 0.009 0.000 2.552 174 S HA 0.700 5.181 4.470 0.018 0.000 0.272 174 S C -1.233 173.448 174.600 0.135 0.000 1.150 174 S CA -0.444 57.779 58.200 0.038 0.000 0.849 174 S CB 1.767 64.971 63.200 0.005 0.000 1.113 174 S HN 1.042 nan 8.310 nan 0.000 0.458 175 V N -1.294 118.734 119.914 0.191 0.000 2.888 175 V HA 0.953 5.084 4.120 0.018 0.000 0.309 175 V C -0.528 175.667 176.094 0.169 0.000 1.114 175 V CA -0.438 61.989 62.300 0.211 0.000 0.940 175 V CB 1.382 33.379 31.823 0.290 0.000 1.021 175 V HN 1.197 nan 8.190 nan 0.000 0.426 176 S N 2.721 118.495 115.700 0.124 0.000 2.659 176 S HA 0.515 4.995 4.470 0.018 0.000 0.312 176 S C -0.017 174.624 174.600 0.068 0.000 1.114 176 S CA -0.049 58.203 58.200 0.087 0.000 1.063 176 S CB 0.644 63.884 63.200 0.065 0.000 0.996 176 S HN 1.161 nan 8.310 nan 0.000 0.478 177 E N 1.490 121.716 120.200 0.043 0.000 2.297 177 E HA -0.220 4.140 4.350 0.018 0.000 0.228 177 E C -0.492 176.129 176.600 0.034 0.000 1.213 177 E CA 0.205 56.616 56.400 0.019 0.000 0.712 177 E CB -1.268 28.442 29.700 0.016 0.000 1.202 177 E HN 0.562 nan 8.360 nan 0.000 0.376 178 L N 1.423 122.671 121.223 0.042 0.000 2.453 178 L HA 0.085 4.436 4.340 0.018 0.000 0.272 178 L C 0.391 177.282 176.870 0.035 0.000 1.182 178 L CA 0.392 55.272 54.840 0.066 0.000 0.858 178 L CB 0.766 42.851 42.059 0.044 0.000 1.120 178 L HN 0.025 nan 8.230 nan 0.000 0.474 179 D N 4.547 124.996 120.400 0.083 0.000 2.416 179 D HA 0.047 4.698 4.640 0.018 0.000 0.240 179 D C 1.104 177.476 176.300 0.119 0.000 1.250 179 D CA 0.265 54.300 54.000 0.058 0.000 0.967 179 D CB 0.228 41.044 40.800 0.026 0.000 1.059 179 D HN 0.637 nan 8.370 nan 0.000 0.512 180 L N 2.708 123.962 121.223 0.051 0.000 2.201 180 L HA -0.121 4.229 4.340 0.018 0.000 0.212 180 L C 2.176 179.115 176.870 0.115 0.000 1.105 180 L CA 0.640 55.517 54.840 0.060 0.000 0.775 180 L CB -0.199 41.818 42.059 -0.071 0.000 0.913 180 L HN 0.231 nan 8.230 nan 0.000 0.440 181 K N 0.910 121.344 120.400 0.057 0.000 2.209 181 K HA -0.105 4.226 4.320 0.018 0.000 0.204 181 K C 1.982 178.568 176.600 -0.024 0.000 1.048 181 K CA 1.333 57.638 56.287 0.031 0.000 0.940 181 K CB -0.234 32.275 32.500 0.014 0.000 0.729 181 K HN 0.228 nan 8.250 nan 0.000 0.451 182 A N -0.414 122.361 122.820 -0.074 0.000 1.933 182 A HA -0.072 4.259 4.320 0.018 0.000 0.218 182 A C 1.953 179.312 177.584 -0.376 0.000 1.175 182 A CA 1.350 53.243 52.037 -0.240 0.000 0.628 182 A CB -0.722 18.068 19.000 -0.350 0.000 0.814 182 A HN 0.322 nan 8.150 nan 0.000 0.444 183 F N -0.123 119.623 119.950 -0.341 0.000 2.163 183 F HA -0.002 4.535 4.527 0.017 0.000 0.297 183 F C 2.132 177.752 175.800 -0.299 0.000 1.094 183 F CA 1.015 58.689 58.000 -0.544 0.000 1.290 183 F CB -0.406 38.149 39.000 -0.741 0.000 1.017 183 F HN 0.097 nan 8.300 nan 0.000 0.483 184 I N 0.050 120.635 120.570 0.024 0.000 2.179 184 I HA -0.293 3.888 4.170 0.018 0.000 0.242 184 I C 1.976 178.055 176.117 -0.065 0.000 1.088 184 I CA 1.390 62.691 61.300 0.002 0.000 1.357 184 I CB -0.482 37.566 38.000 0.081 0.000 1.051 184 I HN 0.059 nan 8.210 nan 0.000 0.409 185 D N 0.577 120.931 120.400 -0.075 0.000 2.123 185 D HA -0.232 4.419 4.640 0.018 0.000 0.196 185 D C 1.738 177.972 176.300 -0.110 0.000 0.992 185 D CA 1.560 55.502 54.000 -0.096 0.000 0.833 185 D CB -0.409 40.334 40.800 -0.096 0.000 0.954 185 D HN 0.390 nan 8.370 nan 0.000 0.455 186 D N 0.038 120.371 120.400 -0.111 0.000 2.097 186 D HA -0.092 4.559 4.640 0.018 0.000 0.195 186 D C 1.951 178.223 176.300 -0.047 0.000 0.989 186 D CA 1.636 55.590 54.000 -0.076 0.000 0.827 186 D CB 0.009 40.777 40.800 -0.054 0.000 0.966 186 D HN 0.094 nan 8.370 nan 0.000 0.456 187 A N -0.179 122.656 122.820 0.026 0.000 1.933 187 A HA -0.100 4.230 4.320 0.018 0.000 0.218 187 A C 2.448 179.942 177.584 -0.150 0.000 1.175 187 A CA 1.405 53.461 52.037 0.031 0.000 0.628 187 A CB -0.776 18.297 19.000 0.120 0.000 0.814 187 A HN 0.241 nan 8.150 nan 0.000 0.444 188 V N -0.207 119.607 119.914 -0.167 0.000 2.295 188 V HA -0.238 3.893 4.120 0.018 0.000 0.246 188 V C 3.051 179.006 176.094 -0.231 0.000 1.049 188 V CA 1.895 64.066 62.300 -0.214 0.000 1.024 188 V CB -1.153 30.560 31.823 -0.184 0.000 0.648 188 V HN 0.608 nan 8.190 nan 0.000 0.447 189 A N -0.073 122.624 122.820 -0.204 0.000 1.972 189 A HA -0.214 4.117 4.320 0.018 0.000 0.219 189 A C 2.277 179.693 177.584 -0.281 0.000 1.169 189 A CA 1.636 53.551 52.037 -0.204 0.000 0.635 189 A CB -0.457 18.446 19.000 -0.160 0.000 0.810 189 A HN 0.558 nan 8.150 nan 0.000 0.446 190 R N -1.569 118.685 120.500 -0.411 0.000 2.299 190 R HA 0.193 4.544 4.340 0.018 0.000 0.197 190 R C 1.258 177.108 176.300 -0.751 0.000 0.971 190 R CA 0.515 56.206 56.100 -0.681 0.000 1.030 190 R CB -0.082 29.555 30.300 -1.105 0.000 0.932 190 R HN 0.682 nan 8.270 nan 0.000 0.477 191 G N 0.327 108.838 108.800 -0.482 0.000 2.136 191 G HA2 -0.311 3.659 3.960 0.018 0.000 0.242 191 G HA3 -0.311 3.659 3.960 0.018 0.000 0.242 191 G C 0.460 175.257 174.900 -0.172 0.000 0.989 191 G CA 0.139 45.050 45.100 -0.314 0.000 0.682 191 G HN 0.510 nan 8.290 nan 0.000 0.522 192 Y N -0.481 119.688 120.300 -0.219 0.000 2.490 192 Y HA 0.442 5.002 4.550 0.017 0.000 0.285 192 Y C 1.581 177.417 175.900 -0.107 0.000 1.117 192 Y CA 0.109 58.125 58.100 -0.140 0.000 1.262 192 Y CB 0.511 38.897 38.460 -0.124 0.000 1.043 192 Y HN 0.271 nan 8.280 nan 0.000 0.553 193 I N 0.626 121.105 120.570 -0.152 0.000 2.582 193 I HA 0.314 4.495 4.170 0.018 0.000 0.292 193 I C -0.709 175.001 176.117 -0.679 0.000 1.066 193 I CA -1.137 59.923 61.300 -0.400 0.000 1.053 193 I CB 1.895 39.682 38.000 -0.354 0.000 1.241 193 I HN -0.144 nan 8.210 nan 0.000 0.421 194 R N 5.157 124.887 120.500 -1.283 0.000 2.428 194 R HA 0.335 4.685 4.340 0.018 0.000 0.294 194 R C -1.964 174.005 176.300 -0.552 0.000 1.000 194 R CA -2.024 53.475 56.100 -1.002 0.000 0.960 194 R CB 1.004 30.443 30.300 -1.436 0.000 1.076 194 R HN 0.254 nan 8.270 nan 0.000 0.475 195 P HA -0.106 nan 4.420 nan 0.000 0.219 195 P C 0.242 177.470 177.300 -0.120 0.000 1.146 195 P CA 1.129 64.125 63.100 -0.174 0.000 0.808 195 P CB 0.422 32.035 31.700 -0.144 0.000 0.779 196 E N -2.433 117.692 120.200 -0.125 0.000 2.427 196 E HA -0.063 4.298 4.350 0.018 0.000 0.196 196 E C 0.324 176.971 176.600 0.078 0.000 1.028 196 E CA 0.287 56.664 56.400 -0.038 0.000 0.864 196 E CB -0.448 29.267 29.700 0.025 0.000 0.813 196 E HN 0.280 nan 8.360 nan 0.000 0.514 197 W N 0.316 121.589 121.300 -0.044 0.000 2.126 197 W HA 0.187 4.857 4.660 0.017 0.000 0.346 197 W C 0.074 176.584 176.519 -0.014 0.000 1.279 197 W CA -0.910 56.475 57.345 0.067 0.000 1.259 197 W CB -0.345 29.226 29.460 0.184 0.000 1.133 197 W HN -0.039 nan 8.180 nan 0.000 0.592 198 Y N 1.550 122.056 120.300 0.344 0.000 2.361 198 Y HA 0.342 4.902 4.550 0.017 0.000 0.332 198 Y C 0.261 176.215 175.900 0.090 0.000 1.101 198 Y CA -1.095 57.063 58.100 0.096 0.000 1.137 198 Y CB 0.942 39.274 38.460 -0.214 0.000 1.207 198 Y HN 0.053 nan 8.280 nan 0.000 0.463 199 L N 3.924 125.235 121.223 0.146 0.000 2.265 199 L HA 0.286 4.636 4.340 0.018 0.000 0.288 199 L C 0.340 177.118 176.870 -0.153 0.000 1.058 199 L CA 0.306 55.078 54.840 -0.113 0.000 0.809 199 L CB 0.104 42.144 42.059 -0.032 0.000 1.179 199 L HN 0.729 nan 8.230 nan 0.000 0.429 200 H N 4.507 123.529 119.070 -0.079 0.000 2.439 200 H HA 0.506 5.072 4.556 0.017 0.000 0.299 200 H C 0.042 175.380 175.328 0.017 0.000 1.033 200 H CA 0.658 56.711 56.048 0.009 0.000 1.348 200 H CB 0.789 30.603 29.762 0.088 0.000 1.449 200 H HN 0.663 nan 8.280 nan 0.000 0.544 201 A N 0.683 123.574 122.820 0.118 0.000 2.589 201 A HA 0.500 4.830 4.320 0.018 0.000 0.296 201 A C -1.404 176.297 177.584 0.195 0.000 1.062 201 A CA -0.484 51.676 52.037 0.206 0.000 0.686 201 A CB 1.675 20.819 19.000 0.241 0.000 1.282 201 A HN -0.035 nan 8.150 nan 0.000 0.404 202 V N 2.340 122.467 119.914 0.355 0.000 2.378 202 V HA 0.494 4.624 4.120 0.018 0.000 0.288 202 V C -0.359 176.006 176.094 0.451 0.000 1.016 202 V CA -0.252 62.261 62.300 0.355 0.000 0.840 202 V CB 1.129 33.181 31.823 0.381 0.000 0.994 202 V HN 0.938 nan 8.190 nan 0.000 0.431 203 E N 2.262 122.648 120.200 0.310 0.000 2.336 203 E HA 0.767 5.127 4.350 0.018 0.000 0.267 203 E C -0.889 175.615 176.600 -0.160 0.000 0.906 203 E CA -0.802 55.685 56.400 0.144 0.000 0.781 203 E CB 2.857 32.706 29.700 0.248 0.000 1.261 203 E HN 0.518 nan 8.360 nan 0.000 0.436 204 T N -0.238 113.939 114.554 -0.627 0.000 2.923 204 T HA 0.711 5.072 4.350 0.018 0.000 0.311 204 T C -0.744 173.327 174.700 -1.048 0.000 1.183 204 T CA 0.089 61.519 62.100 -1.116 0.000 1.020 204 T CB 1.680 69.184 68.868 -2.273 0.000 1.165 204 T HN 0.760 nan 8.240 nan 0.000 0.482 205 G N 1.882 110.126 108.800 -0.927 0.000 2.393 205 G HA2 0.492 4.462 3.960 0.018 0.000 0.264 205 G HA3 0.492 4.462 3.960 0.018 0.000 0.264 205 G C -2.157 172.373 174.900 -0.616 0.000 1.221 205 G CA -0.654 43.956 45.100 -0.816 0.000 0.912 205 G HN 0.620 nan 8.290 nan 0.000 0.483 206 F N 1.412 121.450 119.950 0.147 0.000 2.499 206 F HA 0.489 5.023 4.527 0.013 0.000 0.333 206 F C 0.148 176.203 175.800 0.425 0.000 1.138 206 F CA -0.673 57.529 58.000 0.336 0.000 0.945 206 F CB 2.330 41.465 39.000 0.225 0.000 1.181 206 F HN 0.211 nan 8.300 nan 0.000 0.435 207 E N 4.485 125.032 120.200 0.577 0.000 2.290 207 E HA 0.376 4.737 4.350 0.018 0.000 0.277 207 E C -0.872 175.888 176.600 0.266 0.000 1.035 207 E CA -0.287 56.291 56.400 0.296 0.000 0.873 207 E CB 1.201 30.872 29.700 -0.048 0.000 1.029 207 E HN 0.515 nan 8.360 nan 0.000 0.419 208 L N 3.289 124.566 121.223 0.089 0.000 2.313 208 L HA 0.305 4.655 4.340 0.018 0.000 0.283 208 L C 0.780 177.650 176.870 0.001 0.000 1.013 208 L CA -0.718 54.247 54.840 0.208 0.000 0.816 208 L CB 1.279 43.470 42.059 0.219 0.000 1.236 208 L HN 0.661 nan 8.230 nan 0.000 0.419 209 W N 1.057 122.436 121.300 0.132 0.000 2.728 209 W HA 0.198 4.867 4.660 0.016 0.000 0.270 209 W C 0.670 177.246 176.519 0.096 0.000 1.150 209 W CA 0.180 57.566 57.345 0.068 0.000 1.518 209 W CB 1.005 30.513 29.460 0.080 0.000 1.069 209 W HN 0.528 nan 8.180 nan 0.000 0.590 210 E N -0.382 120.070 120.200 0.419 0.000 2.291 210 E HA 0.416 4.776 4.350 0.018 0.000 0.276 210 E C 0.229 176.999 176.600 0.284 0.000 0.896 210 E CA 0.345 56.920 56.400 0.292 0.000 0.774 210 E CB 1.541 31.374 29.700 0.220 0.000 1.227 210 E HN 0.141 nan 8.360 nan 0.000 0.413 211 G N 2.638 111.558 108.800 0.199 0.000 2.552 211 G HA2 -0.103 3.867 3.960 0.018 0.000 0.265 211 G HA3 -0.103 3.867 3.960 0.018 0.000 0.265 211 G C 0.722 175.697 174.900 0.125 0.000 1.234 211 G CA 0.283 45.456 45.100 0.121 0.000 0.944 211 G HN 1.711 nan 8.290 nan 0.000 0.568 212 G N -2.217 106.601 108.800 0.030 0.000 2.367 212 G HA2 0.379 4.350 3.960 0.018 0.000 0.181 212 G HA3 0.379 4.350 3.960 0.018 0.000 0.181 212 G C 0.862 175.619 174.900 -0.239 0.000 1.000 212 G CA 1.088 46.104 45.100 -0.140 0.000 0.693 212 G HN 2.532 nan 8.290 nan 0.000 0.480 213 A N 0.324 123.054 122.820 -0.150 0.000 2.548 213 A HA 0.612 4.942 4.320 0.018 0.000 0.247 213 A C 1.857 179.328 177.584 -0.189 0.000 1.067 213 A CA 2.199 54.146 52.037 -0.151 0.000 0.757 213 A CB -0.066 18.871 19.000 -0.105 0.000 0.996 213 A HN 2.355 nan 8.150 nan 0.000 0.504 214 G N 1.430 110.107 108.800 -0.205 0.000 2.278 214 G HA2 -0.171 3.800 3.960 0.018 0.000 0.210 214 G HA3 -0.171 3.800 3.960 0.018 0.000 0.210 214 G C 0.214 174.919 174.900 -0.324 0.000 1.000 214 G CA -0.058 44.913 45.100 -0.216 0.000 0.635 214 G HN 0.783 nan 8.290 nan 0.000 0.495 215 L N 1.228 122.145 121.223 -0.510 0.000 2.490 215 L HA 0.494 4.844 4.340 0.018 0.000 0.274 215 L C 0.941 177.466 176.870 -0.575 0.000 1.201 215 L CA 0.025 54.385 54.840 -0.800 0.000 0.869 215 L CB 0.789 41.966 42.059 -1.470 0.000 1.123 215 L HN 0.373 nan 8.230 nan 0.000 0.484 216 R N 1.821 122.054 120.500 -0.446 0.000 2.621 216 R HA 0.455 4.805 4.340 0.018 0.000 0.292 216 R C -1.103 175.103 176.300 -0.157 0.000 0.969 216 R CA -0.409 55.533 56.100 -0.264 0.000 0.887 216 R CB 2.017 32.197 30.300 -0.199 0.000 1.180 216 R HN 0.601 nan 8.270 nan 0.000 0.450 217 S N 2.335 117.844 115.700 -0.318 0.000 2.454 217 S HA 0.847 5.327 4.470 0.018 0.000 0.306 217 S C -1.325 173.168 174.600 -0.179 0.000 1.100 217 S CA -0.180 57.867 58.200 -0.255 0.000 1.087 217 S CB 1.461 64.247 63.200 -0.689 0.000 1.019 217 S HN 0.742 nan 8.310 nan 0.000 0.480 218 A N 3.369 126.149 122.820 -0.068 0.000 2.602 218 A HA 0.718 5.048 4.320 0.018 0.000 0.290 218 A C -0.688 176.984 177.584 0.146 0.000 1.114 218 A CA -0.585 51.466 52.037 0.023 0.000 0.683 218 A CB 0.673 19.645 19.000 -0.046 0.000 1.281 218 A HN 0.801 nan 8.150 nan 0.000 0.416 219 D N -1.173 119.313 120.400 0.143 0.000 2.837 219 D HA -0.177 4.473 4.640 0.018 0.000 0.230 219 D C -0.324 176.113 176.300 0.229 0.000 1.152 219 D CA 1.493 55.584 54.000 0.152 0.000 0.736 219 D CB -1.460 39.398 40.800 0.096 0.000 1.084 219 D HN 0.535 nan 8.370 nan 0.000 0.429 220 F N 1.738 121.736 119.950 0.081 0.000 2.484 220 F HA 0.331 4.865 4.527 0.012 0.000 0.360 220 F C 0.705 176.372 175.800 -0.222 0.000 1.101 220 F CA -0.021 57.943 58.000 -0.060 0.000 1.251 220 F CB 0.779 39.637 39.000 -0.237 0.000 1.132 220 F HN 0.000 nan 8.300 nan 0.000 0.570 221 S N 4.756 119.894 115.700 -0.938 0.000 2.537 221 S HA 0.809 5.290 4.470 0.018 0.000 0.271 221 S C -1.839 172.262 174.600 -0.831 0.000 1.148 221 S CA -0.853 56.923 58.200 -0.706 0.000 0.868 221 S CB 1.388 64.460 63.200 -0.214 0.000 1.115 221 S HN 0.616 nan 8.310 nan 0.000 0.461 222 V N 2.054 121.597 119.914 -0.618 0.000 2.808 222 V HA 0.833 4.964 4.120 0.018 0.000 0.308 222 V C -0.448 175.305 176.094 -0.569 0.000 1.099 222 V CA -0.238 61.698 62.300 -0.606 0.000 0.920 222 V CB 2.087 33.461 31.823 -0.749 0.000 1.014 222 V HN 1.264 nan 8.190 nan 0.000 0.425 223 T N 0.866 115.207 114.554 -0.355 0.000 2.893 223 T HA 0.855 5.215 4.350 0.018 0.000 0.293 223 T C -1.118 173.519 174.700 -0.105 0.000 1.027 223 T CA -0.797 61.172 62.100 -0.219 0.000 0.988 223 T CB 1.916 70.719 68.868 -0.108 0.000 1.043 223 T HN 0.391 nan 8.240 nan 0.000 0.461 224 V N 2.482 122.398 119.914 0.003 0.000 2.588 224 V HA 0.581 4.711 4.120 0.018 0.000 0.304 224 V C -0.547 175.590 176.094 0.073 0.000 1.042 224 V CA -0.737 61.611 62.300 0.079 0.000 0.877 224 V CB 1.761 33.704 31.823 0.200 0.000 0.996 224 V HN 1.038 nan 8.190 nan 0.000 0.425 225 Q N 3.467 123.299 119.800 0.053 0.000 2.340 225 Q HA 0.595 4.946 4.340 0.018 0.000 0.268 225 Q C -0.911 175.115 176.000 0.045 0.000 1.031 225 Q CA -0.930 54.899 55.803 0.044 0.000 0.804 225 Q CB 1.958 30.711 28.738 0.026 0.000 1.286 225 Q HN 0.796 nan 8.270 nan 0.000 0.448 226 K N 2.437 122.863 120.400 0.044 0.000 2.087 226 K HA 0.412 4.743 4.320 0.018 0.000 0.255 226 K C -0.623 175.993 176.600 0.026 0.000 0.988 226 K CA -0.625 55.685 56.287 0.039 0.000 0.915 226 K CB 0.646 33.172 32.500 0.043 0.000 1.043 226 K HN 0.503 nan 8.250 nan 0.000 0.457 227 L N 1.349 122.584 121.223 0.020 0.000 2.453 227 L HA 0.431 4.782 4.340 0.018 0.000 0.272 227 L C 0.167 177.045 176.870 0.013 0.000 1.182 227 L CA 0.409 55.257 54.840 0.013 0.000 0.858 227 L CB 0.518 42.581 42.059 0.007 0.000 1.120 227 L HN 1.009 nan 8.230 nan 0.000 0.474 228 A N 0.000 122.826 122.820 0.011 0.000 2.254 228 A HA 0.000 4.331 4.320 0.018 0.000 0.244 228 A CA 0.000 nan 52.037 nan 0.000 0.836 228 A CB 0.000 19.011 19.000 0.018 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486