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 1e54_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSVTLFGIVD TNVAYVNKDA AGDSRYGLGT SGASTSRLGL RGTEDLGGGL DATA SEQUENCE KAGFWLEGEI FGDDGNASGF NFKRRSTVSL SGNFGEVRLG RDLVPTSQKL DATA SEQUENCE TSYDLFSATG IGPFMGFRNW AAGQGADDNG IRANNLISYY TPNFGGFNAG DATA SEQUENCE FGYAFDEKQT IGTADSVGRY IGGYVAYDNG PLSASLGLAQ QKTAVGGLAT DATA SEQUENCE DRDEITLGAS YNFGVAKLSG LLQQTKFKRD IGGDIKTNSY MLGASAPVGG DATA SEQUENCE VGEVKLQYAL YDQKAIDSKA HQITLGYVHN LSKRTALYGN LAFLKNKDAS DATA SEQUENCE TLGLQAKGVY AGGVQAGESQ TGVQVGIRHA F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 S N 0.242 115.940 115.700 -0.003 0.000 2.587 3 S HA 0.846 5.317 4.470 0.002 0.000 0.269 3 S C -1.253 173.344 174.600 -0.005 0.000 1.154 3 S CA -0.831 57.364 58.200 -0.009 0.000 0.824 3 S CB 1.113 64.291 63.200 -0.036 0.000 1.118 3 S HN 1.595 nan 8.310 nan 0.000 0.462 4 V N -1.048 118.874 119.914 0.013 0.000 2.656 4 V HA 0.945 5.066 4.120 0.002 0.000 0.307 4 V C -0.652 175.445 176.094 0.005 0.000 1.051 4 V CA -0.452 61.874 62.300 0.042 0.000 0.893 4 V CB 1.250 33.155 31.823 0.137 0.000 0.999 4 V HN 1.032 nan 8.190 nan 0.000 0.426 5 T N 5.755 120.292 114.554 -0.027 0.000 2.886 5 T HA 0.592 4.943 4.350 0.002 0.000 0.292 5 T C -0.852 173.908 174.700 0.100 0.000 1.012 5 T CA -0.343 61.757 62.100 0.001 0.000 0.982 5 T CB 1.675 70.479 68.868 -0.108 0.000 1.018 5 T HN 0.825 nan 8.240 nan 0.000 0.451 6 L N 5.456 126.759 121.223 0.133 0.000 2.325 6 L HA 0.781 5.122 4.340 0.002 0.000 0.281 6 L C -1.401 175.582 176.870 0.189 0.000 1.004 6 L CA -0.792 54.119 54.840 0.117 0.000 0.823 6 L CB 0.497 42.621 42.059 0.109 0.000 1.236 6 L HN 0.777 nan 8.230 nan 0.000 0.415 7 F N 2.979 122.896 119.950 -0.056 0.000 2.754 7 F HA 1.000 5.528 4.527 0.002 0.000 0.320 7 F C -0.268 175.179 175.800 -0.588 0.000 1.156 7 F CA -0.399 57.435 58.000 -0.277 0.000 0.950 7 F CB 1.479 40.289 39.000 -0.317 0.000 1.388 7 F HN 0.509 nan 8.300 nan 0.000 0.485 8 G N -0.031 108.069 108.800 -1.166 0.000 2.342 8 G HA2 0.544 4.505 3.960 0.002 0.000 0.297 8 G HA3 0.544 4.505 3.960 0.002 0.000 0.297 8 G C -2.444 171.927 174.900 -0.883 0.000 1.313 8 G CA -0.778 43.671 45.100 -1.085 0.000 0.830 8 G HN 0.875 nan 8.290 nan 0.000 0.506 9 I N 0.020 120.392 120.570 -0.330 0.000 2.610 9 I HA 0.406 4.577 4.170 0.002 0.000 0.289 9 I C -0.855 175.317 176.117 0.091 0.000 1.163 9 I CA -0.953 60.296 61.300 -0.085 0.000 1.044 9 I CB 2.470 40.435 38.000 -0.057 0.000 1.251 9 I HN 0.287 nan 8.210 nan 0.000 0.424 10 V N 4.360 124.399 119.914 0.207 0.000 2.350 10 V HA 0.381 4.502 4.120 0.002 0.000 0.285 10 V C -0.684 175.516 176.094 0.175 0.000 1.014 10 V CA -0.354 62.066 62.300 0.199 0.000 0.831 10 V CB 1.651 33.622 31.823 0.247 0.000 1.000 10 V HN 0.648 nan 8.190 nan 0.000 0.433 11 D N 4.224 124.703 120.400 0.130 0.000 2.469 11 D HA 0.449 5.090 4.640 0.002 0.000 0.251 11 D C -0.301 176.103 176.300 0.173 0.000 1.173 11 D CA -0.050 54.048 54.000 0.164 0.000 0.882 11 D CB 2.052 42.910 40.800 0.096 0.000 1.129 11 D HN 0.654 nan 8.370 nan 0.000 0.549 12 T N 1.113 115.784 114.554 0.194 0.000 2.907 12 T HA 0.786 5.137 4.350 0.002 0.000 0.292 12 T C -0.356 174.442 174.700 0.163 0.000 1.043 12 T CA -0.806 61.392 62.100 0.163 0.000 1.003 12 T CB 1.903 70.843 68.868 0.120 0.000 1.084 12 T HN 0.464 nan 8.240 nan 0.000 0.483 13 N N -0.213 118.572 118.700 0.141 0.000 2.972 13 N HA 0.603 5.344 4.740 0.002 0.000 0.262 13 N C -1.855 173.707 175.510 0.086 0.000 1.478 13 N CA -1.015 52.086 53.050 0.086 0.000 0.841 13 N CB 1.315 39.875 38.487 0.121 0.000 1.512 13 N HN 0.525 nan 8.380 nan 0.000 0.548 14 V N -0.473 119.478 119.914 0.062 0.000 2.459 14 V HA 0.882 5.003 4.120 0.002 0.000 0.295 14 V C -0.285 175.884 176.094 0.126 0.000 1.029 14 V CA -0.395 61.962 62.300 0.096 0.000 0.874 14 V CB 0.566 32.429 31.823 0.068 0.000 0.985 14 V HN 1.042 nan 8.190 nan 0.000 0.438 15 A N 4.624 127.551 122.820 0.177 0.000 2.430 15 A HA 0.947 5.268 4.320 0.002 0.000 0.300 15 A C -1.719 176.048 177.584 0.304 0.000 1.124 15 A CA -0.625 51.537 52.037 0.208 0.000 0.766 15 A CB 1.885 20.991 19.000 0.177 0.000 1.328 15 A HN 1.020 nan 8.150 nan 0.000 0.424 16 Y N 0.123 120.506 120.300 0.138 0.000 2.482 16 Y HA 0.514 5.065 4.550 0.002 0.000 0.334 16 Y C -1.332 174.641 175.900 0.122 0.000 1.091 16 Y CA -0.794 57.395 58.100 0.149 0.000 1.027 16 Y CB 1.971 40.500 38.460 0.116 0.000 1.306 16 Y HN 1.159 nan 8.280 nan 0.000 0.446 17 V N 2.910 122.438 119.914 -0.644 0.000 2.638 17 V HA 0.388 4.509 4.120 0.002 0.000 0.306 17 V C 0.168 175.738 176.094 -0.874 0.000 1.052 17 V CA -0.240 61.760 62.300 -0.501 0.000 0.885 17 V CB 1.590 33.311 31.823 -0.170 0.000 0.999 17 V HN 0.987 nan 8.190 nan 0.000 0.424 18 N N 2.957 121.336 118.700 -0.535 0.000 2.520 18 N HA -0.033 4.708 4.740 0.002 0.000 0.185 18 N C 0.363 175.770 175.510 -0.171 0.000 1.068 18 N CA 0.587 53.473 53.050 -0.274 0.000 0.911 18 N CB 0.176 38.706 38.487 0.072 0.000 0.961 18 N HN 0.885 nan 8.380 nan 0.000 0.446 19 K N 0.138 120.417 120.400 -0.202 0.000 2.589 19 K HA 0.135 4.456 4.320 0.002 0.000 0.265 19 K C -2.189 174.245 176.600 -0.276 0.000 0.935 19 K CA -0.777 55.400 56.287 -0.184 0.000 0.850 19 K CB 1.664 34.112 32.500 -0.086 0.000 1.372 19 K HN 0.008 nan 8.250 nan 0.000 0.420 20 D N 1.540 121.713 120.400 -0.378 0.000 2.595 20 D HA 0.395 5.036 4.640 0.002 0.000 0.268 20 D C 1.125 177.307 176.300 -0.197 0.000 1.181 20 D CA -0.263 53.381 54.000 -0.594 0.000 1.085 20 D CB 0.324 40.492 40.800 -1.052 0.000 1.186 20 D HN 0.501 nan 8.370 nan 0.000 0.621 21 A N -0.892 121.900 122.820 -0.047 0.000 2.178 21 A HA 0.176 4.497 4.320 0.002 0.000 0.218 21 A C 1.847 179.420 177.584 -0.019 0.000 1.157 21 A CA 1.812 53.864 52.037 0.025 0.000 0.689 21 A CB -1.105 17.949 19.000 0.091 0.000 0.787 21 A HN 0.615 nan 8.150 nan 0.000 0.465 22 A N -2.478 120.305 122.820 -0.061 0.000 2.303 22 A HA 0.456 4.777 4.320 0.002 0.000 0.217 22 A C 1.731 179.282 177.584 -0.054 0.000 1.205 22 A CA 1.081 53.088 52.037 -0.049 0.000 0.875 22 A CB -0.391 18.577 19.000 -0.053 0.000 0.910 22 A HN 1.749 nan 8.150 nan 0.000 0.501 23 G N -0.424 108.330 108.800 -0.076 0.000 2.175 23 G HA2 -0.182 3.779 3.960 0.002 0.000 0.244 23 G HA3 -0.182 3.779 3.960 0.002 0.000 0.244 23 G C -0.339 174.519 174.900 -0.069 0.000 0.982 23 G CA 0.181 45.246 45.100 -0.059 0.000 0.641 23 G HN 0.477 nan 8.290 nan 0.000 0.527 24 D N 0.985 121.325 120.400 -0.102 0.000 2.253 24 D HA 0.540 5.181 4.640 0.002 0.000 0.249 24 D C 0.989 177.205 176.300 -0.139 0.000 1.049 24 D CA 0.527 54.474 54.000 -0.090 0.000 0.929 24 D CB 1.508 42.258 40.800 -0.084 0.000 1.176 24 D HN 0.482 nan 8.370 nan 0.000 0.437 25 S N 0.992 116.646 115.700 -0.078 0.000 2.617 25 S HA 0.580 5.051 4.470 0.002 0.000 0.269 25 S C 0.077 174.601 174.600 -0.127 0.000 1.292 25 S CA -0.673 57.453 58.200 -0.124 0.000 1.010 25 S CB 1.693 64.926 63.200 0.055 0.000 0.944 25 S HN 0.372 nan 8.310 nan 0.000 0.536 26 R N 0.822 121.194 120.500 -0.214 0.000 2.574 26 R HA 0.595 4.936 4.340 0.002 0.000 0.288 26 R C -1.874 174.432 176.300 0.010 0.000 1.004 26 R CA -0.716 55.296 56.100 -0.147 0.000 0.895 26 R CB 1.294 31.462 30.300 -0.220 0.000 1.191 26 R HN 0.877 nan 8.270 nan 0.000 0.444 27 Y N 0.312 120.639 120.300 0.046 0.000 2.571 27 Y HA 0.915 5.466 4.550 0.002 0.000 0.341 27 Y C -0.256 175.703 175.900 0.098 0.000 1.076 27 Y CA -0.640 57.539 58.100 0.132 0.000 1.029 27 Y CB 1.533 40.154 38.460 0.269 0.000 1.308 27 Y HN 0.773 nan 8.280 nan 0.000 0.461 28 G N 0.855 109.812 108.800 0.262 0.000 2.356 28 G HA2 0.368 4.329 3.960 0.002 0.000 0.281 28 G HA3 0.368 4.329 3.960 0.002 0.000 0.281 28 G C -2.599 172.395 174.900 0.156 0.000 1.246 28 G CA -1.025 44.169 45.100 0.156 0.000 0.889 28 G HN 0.799 nan 8.290 nan 0.000 0.486 29 L N 1.653 122.942 121.223 0.111 0.000 2.257 29 L HA 0.738 5.079 4.340 0.002 0.000 0.290 29 L C 0.831 177.767 176.870 0.110 0.000 1.044 29 L CA 0.727 55.631 54.840 0.107 0.000 0.810 29 L CB 0.790 42.902 42.059 0.089 0.000 1.193 29 L HN 1.027 nan 8.230 nan 0.000 0.425 30 G N 2.056 110.931 108.800 0.125 0.000 3.075 30 G HA2 0.762 4.723 3.960 0.002 0.000 0.253 30 G HA3 0.762 4.723 3.960 0.002 0.000 0.253 30 G C -0.906 174.083 174.900 0.147 0.000 1.353 30 G CA 0.107 45.288 45.100 0.135 0.000 1.051 30 G HN 0.630 nan 8.290 nan 0.000 0.553 31 T N -4.166 110.480 114.554 0.153 0.000 2.841 31 T HA 0.533 4.884 4.350 0.002 0.000 0.296 31 T C 0.064 174.837 174.700 0.123 0.000 1.166 31 T CA 0.346 62.530 62.100 0.140 0.000 1.007 31 T CB 1.150 70.087 68.868 0.115 0.000 1.253 31 T HN 1.472 nan 8.240 nan 0.000 0.511 32 S N -0.160 115.596 115.700 0.092 0.000 3.524 32 S HA -0.134 4.337 4.470 0.002 0.000 0.377 32 S C 1.293 175.919 174.600 0.044 0.000 0.949 32 S CA 0.516 58.740 58.200 0.040 0.000 1.264 32 S CB -1.670 61.523 63.200 -0.013 0.000 0.918 32 S HN 1.351 nan 8.310 nan 0.000 0.517 33 G N 0.042 108.893 108.800 0.085 0.000 2.539 33 G HA2 0.310 4.271 3.960 0.002 0.000 0.215 33 G HA3 0.310 4.271 3.960 0.002 0.000 0.215 33 G C 1.102 175.831 174.900 -0.285 0.000 1.141 33 G CA 0.704 45.846 45.100 0.070 0.000 0.806 33 G HN 0.857 nan 8.290 nan 0.000 0.533 34 A N -0.750 121.666 122.820 -0.673 0.000 1.984 34 A HA 0.631 4.952 4.320 0.002 0.000 0.203 34 A C 0.975 178.408 177.584 -0.251 0.000 1.292 34 A CA 0.718 52.404 52.037 -0.585 0.000 0.782 34 A CB 0.598 19.044 19.000 -0.923 0.000 0.924 34 A HN 0.180 nan 8.150 nan 0.000 0.475 35 S N -0.409 115.175 115.700 -0.193 0.000 2.546 35 S HA 0.464 4.935 4.470 0.002 0.000 0.274 35 S C -0.745 173.815 174.600 -0.068 0.000 1.121 35 S CA -0.563 57.575 58.200 -0.103 0.000 0.887 35 S CB 1.732 64.878 63.200 -0.090 0.000 1.094 35 S HN 0.265 nan 8.310 nan 0.000 0.474 36 T N 2.996 117.518 114.554 -0.053 0.000 2.853 36 T HA 0.170 4.521 4.350 0.002 0.000 0.298 36 T C 0.419 175.084 174.700 -0.058 0.000 0.978 36 T CA 0.102 62.167 62.100 -0.058 0.000 1.152 36 T CB 0.211 69.044 68.868 -0.057 0.000 0.914 36 T HN 0.510 nan 8.240 nan 0.000 0.539 37 S N 4.066 119.718 115.700 -0.080 0.000 2.560 37 S HA 0.348 4.819 4.470 0.002 0.000 0.284 37 S C 0.611 175.167 174.600 -0.073 0.000 1.327 37 S CA -0.543 57.620 58.200 -0.062 0.000 1.055 37 S CB 0.243 63.398 63.200 -0.076 0.000 0.868 37 S HN 0.802 nan 8.310 nan 0.000 0.506 38 R N 0.848 121.334 120.500 -0.023 0.000 2.733 38 R HA 0.754 5.095 4.340 0.002 0.000 0.272 38 R C -2.308 173.983 176.300 -0.016 0.000 1.029 38 R CA -1.049 55.057 56.100 0.009 0.000 0.888 38 R CB 0.777 31.102 30.300 0.041 0.000 1.251 38 R HN 0.448 nan 8.270 nan 0.000 0.464 39 L N 0.138 121.380 121.223 0.031 0.000 2.505 39 L HA 0.848 5.189 4.340 0.002 0.000 0.266 39 L C -1.207 175.605 176.870 -0.096 0.000 0.954 39 L CA 0.179 54.983 54.840 -0.061 0.000 0.852 39 L CB 2.305 44.386 42.059 0.038 0.000 1.282 39 L HN 1.005 nan 8.230 nan 0.000 0.403 40 G N 3.545 111.960 108.800 -0.642 0.000 2.660 40 G HA2 0.684 4.645 3.960 0.002 0.000 0.290 40 G HA3 0.684 4.645 3.960 0.002 0.000 0.290 40 G C -2.443 172.071 174.900 -0.643 0.000 1.432 40 G CA -0.673 44.076 45.100 -0.586 0.000 0.807 40 G HN 0.503 nan 8.290 nan 0.000 0.485 41 L N 0.224 121.332 121.223 -0.191 0.000 2.408 41 L HA 0.812 5.153 4.340 0.002 0.000 0.268 41 L C 0.206 177.011 176.870 -0.108 0.000 0.986 41 L CA -0.676 54.160 54.840 -0.007 0.000 0.820 41 L CB 2.307 44.464 42.059 0.163 0.000 1.303 41 L HN 0.917 nan 8.230 nan 0.000 0.411 42 R N 1.046 121.340 120.500 -0.342 0.000 2.799 42 R HA 1.010 5.352 4.340 0.002 0.000 0.270 42 R C -0.862 174.815 176.300 -1.038 0.000 1.010 42 R CA -1.053 54.452 56.100 -0.992 0.000 0.916 42 R CB 2.226 31.826 30.300 -1.167 0.000 1.228 42 R HN 0.681 nan 8.270 nan 0.000 0.469 43 G N -0.094 107.927 108.800 -1.298 0.000 2.646 43 G HA2 0.561 4.522 3.960 0.002 0.000 0.291 43 G HA3 0.561 4.522 3.960 0.002 0.000 0.291 43 G C -1.616 173.101 174.900 -0.305 0.000 1.445 43 G CA -0.618 44.140 45.100 -0.571 0.000 0.814 43 G HN 0.481 nan 8.290 nan 0.000 0.495 44 T N 0.486 114.982 114.554 -0.098 0.000 2.991 44 T HA 0.492 4.843 4.350 0.002 0.000 0.303 44 T C -1.074 173.640 174.700 0.023 0.000 1.015 44 T CA -0.529 61.551 62.100 -0.033 0.000 1.007 44 T CB 1.980 70.814 68.868 -0.057 0.000 1.034 44 T HN 0.559 nan 8.240 nan 0.000 0.446 45 E N 2.786 123.019 120.200 0.054 0.000 2.129 45 E HA 0.199 4.550 4.350 0.002 0.000 0.268 45 E C -1.121 175.505 176.600 0.044 0.000 0.900 45 E CA -0.652 55.782 56.400 0.057 0.000 0.755 45 E CB 0.888 30.636 29.700 0.079 0.000 1.117 45 E HN 0.469 nan 8.360 nan 0.000 0.410 46 D N 5.016 125.434 120.400 0.030 0.000 2.346 46 D HA 0.032 4.673 4.640 0.002 0.000 0.260 46 D C 0.690 177.010 176.300 0.034 0.000 1.252 46 D CA 0.064 54.080 54.000 0.026 0.000 0.895 46 D CB 0.795 41.604 40.800 0.015 0.000 1.097 46 D HN 0.584 nan 8.370 nan 0.000 0.489 47 L N 2.997 124.246 121.223 0.043 0.000 2.592 47 L HA 0.266 4.607 4.340 0.002 0.000 0.227 47 L C 1.231 178.125 176.870 0.041 0.000 1.127 47 L CA 0.194 55.062 54.840 0.046 0.000 0.884 47 L CB -0.502 41.594 42.059 0.061 0.000 1.065 47 L HN 0.658 nan 8.230 nan 0.000 0.457 48 G N -0.499 108.323 108.800 0.036 0.000 2.879 48 G HA2 0.123 4.084 3.960 0.002 0.000 0.686 48 G HA3 0.123 4.084 3.960 0.002 0.000 0.686 48 G C 0.482 175.406 174.900 0.040 0.000 1.115 48 G CA -0.421 44.699 45.100 0.032 0.000 0.770 48 G HN 0.527 nan 8.290 nan 0.000 0.601 49 G N -0.113 108.709 108.800 0.035 0.000 2.149 49 G HA2 0.408 4.369 3.960 0.002 0.000 0.235 49 G HA3 0.408 4.369 3.960 0.002 0.000 0.235 49 G C 1.955 176.884 174.900 0.049 0.000 1.018 49 G CA 0.904 46.029 45.100 0.042 0.000 0.728 49 G HN 3.169 nan 8.290 nan 0.000 0.508 50 G N -1.995 106.827 108.800 0.036 0.000 2.184 50 G HA2 -0.065 3.896 3.960 0.002 0.000 0.264 50 G HA3 -0.065 3.896 3.960 0.002 0.000 0.264 50 G C 0.455 175.376 174.900 0.035 0.000 0.975 50 G CA 0.804 45.920 45.100 0.027 0.000 0.642 50 G HN 1.812 nan 8.290 nan 0.000 0.536 51 L N 0.900 122.161 121.223 0.064 0.000 2.276 51 L HA 0.771 5.112 4.340 0.002 0.000 0.286 51 L C 0.097 177.010 176.870 0.072 0.000 1.061 51 L CA -0.447 54.451 54.840 0.097 0.000 0.807 51 L CB 0.879 43.017 42.059 0.131 0.000 1.177 51 L HN 0.196 nan 8.230 nan 0.000 0.429 52 K N 4.089 124.532 120.400 0.071 0.000 2.426 52 K HA 0.858 5.179 4.320 0.002 0.000 0.251 52 K C -1.305 175.346 176.600 0.086 0.000 0.941 52 K CA -0.835 55.486 56.287 0.058 0.000 0.808 52 K CB 2.051 34.564 32.500 0.022 0.000 1.265 52 K HN 0.653 nan 8.250 nan 0.000 0.432 53 A N 1.051 123.923 122.820 0.087 0.000 2.337 53 A HA 0.890 5.211 4.320 0.002 0.000 0.329 53 A C -0.479 177.173 177.584 0.113 0.000 1.146 53 A CA -0.557 51.547 52.037 0.111 0.000 0.800 53 A CB 1.527 20.594 19.000 0.113 0.000 1.220 53 A HN 0.750 nan 8.150 nan 0.000 0.472 54 G N -0.190 108.691 108.800 0.136 0.000 2.690 54 G HA2 0.750 4.711 3.960 0.002 0.000 0.291 54 G HA3 0.750 4.711 3.960 0.002 0.000 0.291 54 G C -1.127 173.899 174.900 0.210 0.000 1.403 54 G CA -0.457 44.714 45.100 0.119 0.000 0.864 54 G HN 1.511 nan 8.290 nan 0.000 0.480 55 F N -1.289 118.719 119.950 0.095 0.000 2.599 55 F HA 0.912 5.440 4.527 0.002 0.000 0.311 55 F C -1.866 174.046 175.800 0.188 0.000 1.076 55 F CA -1.943 56.123 58.000 0.111 0.000 0.937 55 F CB 2.252 41.278 39.000 0.045 0.000 1.282 55 F HN 0.556 nan 8.300 nan 0.000 0.460 56 W N 5.718 127.040 121.300 0.037 0.000 3.216 56 W HA 0.597 5.258 4.660 0.001 0.000 0.335 56 W C -2.705 173.846 176.519 0.053 0.000 1.077 56 W CA -1.598 55.728 57.345 -0.033 0.000 1.252 56 W CB 1.900 31.327 29.460 -0.055 0.000 1.312 56 W HN 0.716 nan 8.180 nan 0.000 0.446 57 L N 5.079 126.494 121.223 0.321 0.000 2.349 57 L HA 0.517 4.858 4.340 0.002 0.000 0.278 57 L C -0.203 176.827 176.870 0.267 0.000 0.996 57 L CA -0.501 54.369 54.840 0.049 0.000 0.825 57 L CB 2.222 43.946 42.059 -0.558 0.000 1.243 57 L HN 0.408 nan 8.230 nan 0.000 0.412 58 E N 2.033 122.512 120.200 0.465 0.000 2.308 58 E HA 0.716 5.067 4.350 0.002 0.000 0.275 58 E C -1.230 175.586 176.600 0.361 0.000 0.890 58 E CA -0.603 56.079 56.400 0.469 0.000 0.754 58 E CB 2.629 32.648 29.700 0.533 0.000 1.207 58 E HN 0.664 nan 8.360 nan 0.000 0.426 59 G N 2.336 111.268 108.800 0.221 0.000 2.619 59 G HA2 0.313 4.274 3.960 0.002 0.000 0.296 59 G HA3 0.313 4.274 3.960 0.002 0.000 0.296 59 G C -1.243 173.676 174.900 0.031 0.000 1.334 59 G CA -0.630 44.387 45.100 -0.138 0.000 0.934 59 G HN 0.545 nan 8.290 nan 0.000 0.476 60 E N 0.052 120.220 120.200 -0.052 0.000 2.343 60 E HA 0.341 4.692 4.350 0.002 0.000 0.269 60 E C -0.332 176.205 176.600 -0.104 0.000 1.047 60 E CA -0.564 55.764 56.400 -0.121 0.000 0.874 60 E CB 0.738 30.277 29.700 -0.268 0.000 1.033 60 E HN 0.122 nan 8.360 nan 0.000 0.409 61 I N 4.164 124.592 120.570 -0.237 0.000 2.412 61 I HA 0.228 4.399 4.170 0.002 0.000 0.296 61 I C -0.689 175.176 176.117 -0.419 0.000 0.987 61 I CA -0.525 60.696 61.300 -0.132 0.000 1.180 61 I CB 0.960 38.959 38.000 -0.002 0.000 1.340 61 I HN 0.533 nan 8.210 nan 0.000 0.455 62 F N 3.623 123.626 119.950 0.089 0.000 2.451 62 F HA 0.343 4.871 4.527 0.002 0.000 0.367 62 F C 1.420 177.256 175.800 0.059 0.000 1.100 62 F CA -0.565 57.475 58.000 0.066 0.000 1.171 62 F CB 1.297 40.327 39.000 0.051 0.000 1.405 62 F HN 0.617 nan 8.300 nan 0.000 0.482 63 G N 0.877 109.769 108.800 0.154 0.000 2.462 63 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 63 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 63 G C 1.439 176.410 174.900 0.118 0.000 1.121 63 G CA 1.177 46.349 45.100 0.120 0.000 0.758 63 G HN 0.591 nan 8.290 nan 0.000 0.559 64 D N 1.341 121.825 120.400 0.140 0.000 2.178 64 D HA -0.082 4.559 4.640 0.002 0.000 0.202 64 D C 1.221 177.574 176.300 0.087 0.000 0.974 64 D CA 1.395 55.461 54.000 0.109 0.000 0.841 64 D CB -0.389 40.479 40.800 0.113 0.000 0.953 64 D HN 0.471 nan 8.370 nan 0.000 0.478 65 D N -2.018 118.443 120.400 0.102 0.000 2.563 65 D HA 0.231 4.872 4.640 0.002 0.000 0.237 65 D C 1.289 177.629 176.300 0.067 0.000 1.282 65 D CA -0.098 53.939 54.000 0.062 0.000 0.816 65 D CB -0.196 40.620 40.800 0.027 0.000 1.066 65 D HN 0.209 nan 8.370 nan 0.000 0.501 66 G N 1.372 110.228 108.800 0.093 0.000 2.323 66 G HA2 -0.403 3.558 3.960 0.002 0.000 0.292 66 G HA3 -0.403 3.558 3.960 0.002 0.000 0.292 66 G C 0.199 175.160 174.900 0.102 0.000 1.040 66 G CA 0.081 45.230 45.100 0.082 0.000 0.942 66 G HN 0.432 nan 8.290 nan 0.000 0.506 67 N N -2.399 116.408 118.700 0.179 0.000 2.714 67 N HA -0.175 4.566 4.740 0.002 0.000 0.253 67 N C 1.653 177.209 175.510 0.076 0.000 1.024 67 N CA 1.685 54.859 53.050 0.207 0.000 0.726 67 N CB -1.087 37.561 38.487 0.267 0.000 0.908 67 N HN 1.456 nan 8.380 nan 0.000 0.542 68 A N -0.288 122.541 122.820 0.016 0.000 1.986 68 A HA -0.220 4.101 4.320 0.002 0.000 0.220 68 A C 2.073 179.634 177.584 -0.038 0.000 1.171 68 A CA 1.965 53.992 52.037 -0.016 0.000 0.640 68 A CB -0.503 18.475 19.000 -0.037 0.000 0.811 68 A HN 0.706 nan 8.150 nan 0.000 0.451 69 S N -1.735 113.916 115.700 -0.081 0.000 2.603 69 S HA 0.448 4.919 4.470 0.002 0.000 0.220 69 S C 0.960 175.539 174.600 -0.035 0.000 0.967 69 S CA 0.610 58.759 58.200 -0.085 0.000 0.920 69 S CB -0.711 62.391 63.200 -0.163 0.000 0.773 69 S HN 2.046 nan 8.310 nan 0.000 0.529 70 G N 0.750 109.560 108.800 0.017 0.000 2.570 70 G HA2 0.093 4.054 3.960 0.002 0.000 0.686 70 G HA3 0.093 4.054 3.960 0.002 0.000 0.686 70 G C -1.050 173.925 174.900 0.126 0.000 1.257 70 G CA -0.739 44.394 45.100 0.056 0.000 0.846 70 G HN 0.428 nan 8.290 nan 0.000 0.627 71 F N 2.126 122.045 119.950 -0.051 0.000 2.458 71 F HA 0.788 5.316 4.527 0.002 0.000 0.330 71 F C 0.257 175.936 175.800 -0.201 0.000 1.082 71 F CA -0.500 57.439 58.000 -0.101 0.000 0.995 71 F CB 1.916 40.836 39.000 -0.133 0.000 1.170 71 F HN 1.132 nan 8.300 nan 0.000 0.478 72 N N 1.766 119.785 118.700 -1.134 0.000 3.243 72 N HA 0.411 5.152 4.740 0.002 0.000 0.280 72 N C -1.652 173.079 175.510 -1.299 0.000 1.545 72 N CA -0.705 51.781 53.050 -0.940 0.000 0.854 72 N CB 0.663 38.921 38.487 -0.382 0.000 1.612 72 N HN 0.254 nan 8.380 nan 0.000 0.577 73 F N -0.470 119.276 119.950 -0.340 0.000 2.879 73 F HA 0.506 5.034 4.527 0.002 0.000 0.354 73 F C 1.063 176.799 175.800 -0.106 0.000 1.291 73 F CA -0.660 57.215 58.000 -0.209 0.000 1.238 73 F CB 0.539 39.499 39.000 -0.066 0.000 1.005 73 F HN 0.451 nan 8.300 nan 0.000 0.508 74 K N -0.242 120.141 120.400 -0.028 0.000 2.439 74 K HA 0.012 4.333 4.320 0.002 0.000 0.197 74 K C 2.031 178.639 176.600 0.012 0.000 1.041 74 K CA 0.545 56.832 56.287 -0.000 0.000 0.970 74 K CB 0.175 32.658 32.500 -0.029 0.000 0.773 74 K HN 0.320 nan 8.250 nan 0.000 0.479 75 R N 0.212 120.729 120.500 0.028 0.000 2.075 75 R HA 0.044 4.385 4.340 0.002 0.000 0.226 75 R C 0.727 177.032 176.300 0.009 0.000 1.114 75 R CA 0.788 56.900 56.100 0.020 0.000 0.972 75 R CB 0.181 30.513 30.300 0.053 0.000 0.869 75 R HN -0.010 nan 8.270 nan 0.000 0.437 76 R N 0.139 120.683 120.500 0.073 0.000 2.764 76 R HA 0.045 4.386 4.340 0.002 0.000 0.250 76 R C -1.861 174.523 176.300 0.139 0.000 1.122 76 R CA -0.113 56.006 56.100 0.030 0.000 1.022 76 R CB 1.440 31.651 30.300 -0.148 0.000 1.266 76 R HN 0.098 nan 8.270 nan 0.000 0.454 77 S N 1.373 117.133 115.700 0.101 0.000 2.356 77 S HA 0.308 4.779 4.470 0.002 0.000 0.171 77 S C -0.672 173.991 174.600 0.105 0.000 1.399 77 S CA -0.452 57.814 58.200 0.110 0.000 1.225 77 S CB 1.038 64.300 63.200 0.102 0.000 1.271 77 S HN 0.661 nan 8.310 nan 0.000 0.427 78 T N -1.117 113.523 114.554 0.144 0.000 2.924 78 T HA 0.828 5.179 4.350 0.002 0.000 0.291 78 T C -0.675 174.139 174.700 0.190 0.000 1.045 78 T CA -0.963 61.219 62.100 0.137 0.000 1.015 78 T CB 1.741 70.663 68.868 0.091 0.000 1.103 78 T HN 0.934 nan 8.240 nan 0.000 0.496 79 V N 1.561 121.573 119.914 0.164 0.000 2.656 79 V HA 0.856 4.977 4.120 0.002 0.000 0.307 79 V C -0.793 175.397 176.094 0.160 0.000 1.051 79 V CA -0.058 62.350 62.300 0.180 0.000 0.893 79 V CB 1.860 33.770 31.823 0.145 0.000 0.999 79 V HN 1.520 nan 8.190 nan 0.000 0.426 80 S N 6.116 121.915 115.700 0.164 0.000 2.618 80 S HA 0.871 5.342 4.470 0.002 0.000 0.277 80 S C -1.535 173.164 174.600 0.165 0.000 1.138 80 S CA -0.834 57.462 58.200 0.161 0.000 0.844 80 S CB 1.934 65.220 63.200 0.143 0.000 1.127 80 S HN 0.971 nan 8.310 nan 0.000 0.474 81 L N 2.124 123.470 121.223 0.205 0.000 2.409 81 L HA 0.802 5.143 4.340 0.002 0.000 0.272 81 L C -0.669 176.393 176.870 0.320 0.000 0.980 81 L CA 0.231 55.219 54.840 0.246 0.000 0.826 81 L CB 2.047 44.261 42.059 0.259 0.000 1.268 81 L HN 1.133 nan 8.230 nan 0.000 0.407 82 S N 2.098 117.908 115.700 0.183 0.000 2.569 82 S HA 1.045 5.516 4.470 0.002 0.000 0.280 82 S C -0.455 173.994 174.600 -0.252 0.000 1.111 82 S CA -0.086 58.049 58.200 -0.108 0.000 0.887 82 S CB 2.094 65.223 63.200 -0.118 0.000 1.095 82 S HN 1.010 nan 8.310 nan 0.000 0.476 83 G N 0.656 108.964 108.800 -0.820 0.000 2.664 83 G HA2 0.311 4.272 3.960 0.002 0.000 0.303 83 G HA3 0.311 4.272 3.960 0.002 0.000 0.303 83 G C -0.174 174.440 174.900 -0.476 0.000 1.243 83 G CA -0.391 44.448 45.100 -0.435 0.000 0.826 83 G HN 0.700 nan 8.290 nan 0.000 0.498 84 N N 0.148 118.764 118.700 -0.140 0.000 2.550 84 N HA -0.047 4.694 4.740 0.002 0.000 0.186 84 N C 1.754 177.285 175.510 0.035 0.000 1.110 84 N CA 1.351 54.381 53.050 -0.034 0.000 0.912 84 N CB -0.177 38.357 38.487 0.079 0.000 0.968 84 N HN 0.503 nan 8.380 nan 0.000 0.448 85 F N -0.203 119.830 119.950 0.138 0.000 2.780 85 F HA 0.469 4.998 4.527 0.002 0.000 0.299 85 F C 1.246 177.220 175.800 0.289 0.000 1.146 85 F CA -0.245 57.872 58.000 0.195 0.000 1.428 85 F CB -0.223 38.865 39.000 0.147 0.000 1.115 85 F HN 0.167 nan 8.300 nan 0.000 0.583 86 G N 0.450 109.024 108.800 -0.376 0.000 2.460 86 G HA2 -0.057 3.904 3.960 0.002 0.000 0.207 86 G HA3 -0.057 3.904 3.960 0.002 0.000 0.207 86 G C -1.229 173.448 174.900 -0.372 0.000 1.170 86 G CA -0.257 44.714 45.100 -0.214 0.000 1.151 86 G HN 0.619 nan 8.290 nan 0.000 0.575 87 E N -0.980 119.225 120.200 0.008 0.000 2.304 87 E HA 0.557 4.908 4.350 0.002 0.000 0.277 87 E C -1.468 175.381 176.600 0.415 0.000 0.898 87 E CA -0.728 55.756 56.400 0.140 0.000 0.764 87 E CB 2.325 32.048 29.700 0.038 0.000 1.216 87 E HN 0.614 nan 8.360 nan 0.000 0.419 88 V N 4.114 124.304 119.914 0.459 0.000 2.459 88 V HA 0.554 4.675 4.120 0.002 0.000 0.295 88 V C -0.216 176.049 176.094 0.286 0.000 1.029 88 V CA -0.612 61.935 62.300 0.413 0.000 0.874 88 V CB 1.661 33.704 31.823 0.367 0.000 0.985 88 V HN 0.623 nan 8.190 nan 0.000 0.438 89 R N 3.461 124.116 120.500 0.259 0.000 2.599 89 R HA 0.785 5.126 4.340 0.002 0.000 0.295 89 R C -1.776 174.630 176.300 0.177 0.000 0.963 89 R CA -0.597 55.622 56.100 0.198 0.000 0.883 89 R CB 1.766 32.178 30.300 0.187 0.000 1.171 89 R HN 0.537 nan 8.270 nan 0.000 0.450 90 L N 2.237 123.551 121.223 0.152 0.000 2.362 90 L HA 0.819 5.160 4.340 0.002 0.000 0.275 90 L C 0.133 177.074 176.870 0.119 0.000 0.998 90 L CA -0.053 54.873 54.840 0.144 0.000 0.820 90 L CB 2.115 44.255 42.059 0.136 0.000 1.270 90 L HN 0.828 nan 8.230 nan 0.000 0.415 91 G N 1.794 110.661 108.800 0.113 0.000 2.392 91 G HA2 -0.010 3.951 3.960 0.002 0.000 0.677 91 G HA3 -0.010 3.951 3.960 0.002 0.000 0.677 91 G C -1.111 173.828 174.900 0.065 0.000 1.334 91 G CA -1.111 44.042 45.100 0.089 0.000 0.961 91 G HN 0.658 nan 8.290 nan 0.000 0.616 92 R N 0.510 121.041 120.500 0.052 0.000 2.585 92 R HA 0.446 4.787 4.340 0.002 0.000 0.275 92 R C -0.351 175.945 176.300 -0.006 0.000 1.018 92 R CA 1.135 57.248 56.100 0.022 0.000 1.072 92 R CB 0.445 30.761 30.300 0.028 0.000 0.953 92 R HN 0.826 nan 8.270 nan 0.000 0.419 93 D N 2.191 122.564 120.400 -0.045 0.000 2.769 93 D HA 0.153 4.794 4.640 0.002 0.000 0.309 93 D C -1.615 174.616 176.300 -0.115 0.000 1.315 93 D CA -0.635 53.312 54.000 -0.088 0.000 0.780 93 D CB 0.559 41.309 40.800 -0.083 0.000 1.312 93 D HN 0.236 nan 8.370 nan 0.000 0.437 94 L N 1.002 122.139 121.223 -0.143 0.000 2.456 94 L HA 0.280 4.621 4.340 0.002 0.000 0.272 94 L C 0.491 177.275 176.870 -0.143 0.000 1.189 94 L CA -0.161 54.586 54.840 -0.157 0.000 0.846 94 L CB 0.594 42.548 42.059 -0.174 0.000 1.111 94 L HN 0.311 nan 8.230 nan 0.000 0.475 95 V N 2.621 122.407 119.914 -0.213 0.000 2.881 95 V HA 0.289 4.410 4.120 0.002 0.000 0.303 95 V C -1.422 174.642 176.094 -0.050 0.000 1.070 95 V CA -1.102 61.024 62.300 -0.291 0.000 1.074 95 V CB 0.310 31.677 31.823 -0.761 0.000 1.012 95 V HN 0.770 nan 8.190 nan 0.000 0.482 96 P HA -0.253 nan 4.420 nan 0.000 0.218 96 P C 1.630 179.115 177.300 0.308 0.000 1.154 96 P CA 2.819 66.078 63.100 0.264 0.000 0.872 96 P CB -0.286 31.465 31.700 0.085 0.000 0.790 97 T N -1.460 113.268 114.554 0.289 0.000 2.708 97 T HA -0.151 4.200 4.350 0.002 0.000 0.266 97 T C 2.167 176.942 174.700 0.126 0.000 1.037 97 T CA 2.130 64.393 62.100 0.272 0.000 1.146 97 T CB -1.383 67.697 68.868 0.354 0.000 0.865 97 T HN 0.312 nan 8.240 nan 0.000 0.435 98 S N 1.195 116.889 115.700 -0.011 0.000 2.414 98 S HA -0.094 4.377 4.470 0.002 0.000 0.227 98 S C 2.311 176.736 174.600 -0.291 0.000 1.022 98 S CA 0.832 58.823 58.200 -0.349 0.000 0.958 98 S CB -0.630 62.232 63.200 -0.564 0.000 0.797 98 S HN 0.639 nan 8.310 nan 0.000 0.493 99 Q N 1.249 120.943 119.800 -0.177 0.000 2.096 99 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 99 Q C 2.099 177.959 176.000 -0.233 0.000 0.982 99 Q CA 1.799 57.491 55.803 -0.185 0.000 0.850 99 Q CB -0.155 28.522 28.738 -0.102 0.000 0.901 99 Q HN 0.517 nan 8.270 nan 0.000 0.422 100 K N 0.217 120.453 120.400 -0.273 0.000 2.044 100 K HA -0.021 4.300 4.320 0.002 0.000 0.204 100 K C 1.884 178.306 176.600 -0.297 0.000 1.049 100 K CA 1.135 57.156 56.287 -0.444 0.000 0.945 100 K CB -0.281 31.582 32.500 -1.060 0.000 0.724 100 K HN 0.283 nan 8.250 nan 0.000 0.440 101 L N 0.981 122.135 121.223 -0.115 0.000 2.291 101 L HA -0.072 4.269 4.340 0.002 0.000 0.214 101 L C 1.917 178.879 176.870 0.152 0.000 1.120 101 L CA 1.510 56.437 54.840 0.146 0.000 0.799 101 L CB -0.624 41.623 42.059 0.314 0.000 0.925 101 L HN 0.384 nan 8.230 nan 0.000 0.446 102 T N -4.202 110.329 114.554 -0.039 0.000 3.118 102 T HA -0.081 4.270 4.350 0.002 0.000 0.260 102 T C 1.908 176.557 174.700 -0.085 0.000 1.139 102 T CA 0.754 62.846 62.100 -0.014 0.000 1.085 102 T CB -0.297 68.481 68.868 -0.150 0.000 0.934 102 T HN 0.400 nan 8.240 nan 0.000 0.518 103 S N 0.299 115.849 115.700 -0.249 0.000 2.507 103 S HA -0.055 4.416 4.470 0.002 0.000 0.235 103 S C 1.296 175.642 174.600 -0.423 0.000 0.988 103 S CA 0.082 58.053 58.200 -0.381 0.000 0.944 103 S CB -0.864 62.013 63.200 -0.538 0.000 0.762 103 S HN 0.622 nan 8.310 nan 0.000 0.526 104 Y N 1.499 121.761 120.300 -0.063 0.000 2.511 104 Y HA 0.346 4.896 4.550 0.001 0.000 0.279 104 Y C 0.775 176.655 175.900 -0.034 0.000 1.157 104 Y CA -0.757 57.307 58.100 -0.060 0.000 1.300 104 Y CB -0.170 38.243 38.460 -0.079 0.000 1.052 104 Y HN 0.264 nan 8.280 nan 0.000 0.529 105 D N 0.370 120.829 120.400 0.098 0.000 2.336 105 D HA 0.063 4.704 4.640 0.002 0.000 0.249 105 D C 0.719 177.074 176.300 0.093 0.000 1.213 105 D CA 0.011 54.102 54.000 0.152 0.000 0.870 105 D CB 1.063 42.003 40.800 0.233 0.000 1.076 105 D HN 0.029 nan 8.370 nan 0.000 0.483 106 L N 3.651 124.924 121.223 0.084 0.000 2.353 106 L HA -0.032 4.309 4.340 0.002 0.000 0.220 106 L C 1.393 178.086 176.870 -0.295 0.000 1.133 106 L CA 0.982 55.755 54.840 -0.112 0.000 0.798 106 L CB -0.593 41.367 42.059 -0.164 0.000 0.922 106 L HN 0.456 nan 8.230 nan 0.000 0.445 107 F N -1.210 118.780 119.950 0.067 0.000 2.639 107 F HA 0.166 4.694 4.527 0.002 0.000 0.300 107 F C 1.254 177.066 175.800 0.021 0.000 1.109 107 F CA -0.337 57.692 58.000 0.048 0.000 1.335 107 F CB -0.424 38.626 39.000 0.084 0.000 1.014 107 F HN -0.116 nan 8.300 nan 0.000 0.537 108 S N 0.838 116.595 115.700 0.096 0.000 3.549 108 S HA -0.221 4.250 4.470 0.002 0.000 0.366 108 S C 1.081 175.718 174.600 0.061 0.000 1.012 108 S CA 0.378 58.600 58.200 0.035 0.000 1.141 108 S CB -1.887 61.295 63.200 -0.029 0.000 0.910 108 S HN 1.043 nan 8.310 nan 0.000 0.471 109 A N -1.773 121.124 122.820 0.128 0.000 2.771 109 A HA -0.126 4.195 4.320 0.002 0.000 0.294 109 A C 0.724 178.350 177.584 0.071 0.000 1.500 109 A CA 1.892 53.997 52.037 0.114 0.000 0.829 109 A CB -1.840 17.190 19.000 0.049 0.000 0.998 109 A HN 1.434 nan 8.150 nan 0.000 0.526 110 T N -2.516 112.091 114.554 0.088 0.000 2.816 110 T HA 0.772 5.123 4.350 0.002 0.000 0.299 110 T C 0.320 175.066 174.700 0.077 0.000 1.230 110 T CA 1.294 63.426 62.100 0.054 0.000 1.007 110 T CB 1.244 70.121 68.868 0.015 0.000 1.289 110 T HN 2.633 nan 8.240 nan 0.000 0.508 111 G N 0.877 109.713 108.800 0.059 0.000 2.757 111 G HA2 -0.131 3.830 3.960 0.002 0.000 0.638 111 G HA3 -0.131 3.830 3.960 0.002 0.000 0.638 111 G C 0.843 175.772 174.900 0.049 0.000 1.344 111 G CA -0.028 45.119 45.100 0.077 0.000 0.855 111 G HN 1.448 nan 8.290 nan 0.000 0.537 112 I N -1.925 118.676 120.570 0.053 0.000 2.264 112 I HA 0.235 4.406 4.170 0.002 0.000 0.248 112 I C 1.615 177.716 176.117 -0.027 0.000 1.111 112 I CA 1.800 63.115 61.300 0.025 0.000 1.382 112 I CB -0.286 37.746 38.000 0.053 0.000 1.060 112 I HN 1.085 nan 8.210 nan 0.000 0.418 113 G N 3.234 111.972 108.800 -0.103 0.000 4.876 113 G HA2 0.481 4.442 3.960 0.002 0.000 0.304 113 G HA3 0.481 4.442 3.960 0.002 0.000 0.304 113 G C -2.675 172.134 174.900 -0.150 0.000 1.396 113 G CA -0.716 44.297 45.100 -0.145 0.000 0.978 113 G HN 0.192 nan 8.290 nan 0.000 0.565 114 P HA 0.402 nan 4.420 nan 0.000 0.306 114 P C -0.683 176.782 177.300 0.274 0.000 1.309 114 P CA -1.015 62.196 63.100 0.184 0.000 0.759 114 P CB 1.366 33.179 31.700 0.187 0.000 1.314 115 F N 0.851 120.938 119.950 0.228 0.000 2.506 115 F HA 0.205 4.733 4.527 0.002 0.000 0.371 115 F C 1.212 177.188 175.800 0.294 0.000 1.078 115 F CA 0.004 58.176 58.000 0.287 0.000 1.195 115 F CB 0.059 39.229 39.000 0.284 0.000 1.099 115 F HN 0.081 nan 8.300 nan 0.000 0.548 116 M N 5.363 124.818 119.600 -0.241 0.000 2.493 116 M HA 0.153 4.634 4.480 0.002 0.000 0.244 116 M C 1.938 177.951 176.300 -0.478 0.000 1.182 116 M CA 0.326 55.395 55.300 -0.384 0.000 0.981 116 M CB -0.032 32.247 32.600 -0.534 0.000 1.551 116 M HN 0.884 nan 8.290 nan 0.000 0.476 117 G N 0.729 108.933 108.800 -0.993 0.000 2.432 117 G HA2 -0.153 3.808 3.960 0.002 0.000 0.219 117 G HA3 -0.153 3.808 3.960 0.002 0.000 0.219 117 G C 0.394 175.215 174.900 -0.132 0.000 1.135 117 G CA 0.312 45.139 45.100 -0.457 0.000 0.767 117 G HN 0.354 nan 8.290 nan 0.000 0.550 118 F N 2.282 122.213 119.950 -0.032 0.000 2.619 118 F HA 0.406 4.933 4.527 0.001 0.000 0.350 118 F C 1.075 176.802 175.800 -0.121 0.000 1.259 118 F CA -0.296 57.722 58.000 0.030 0.000 1.204 118 F CB 0.063 39.105 39.000 0.070 0.000 1.556 118 F HN 0.153 nan 8.300 nan 0.000 0.650 119 R N 0.153 120.578 120.500 -0.124 0.000 2.752 119 R HA 0.393 4.734 4.340 0.002 0.000 0.271 119 R C -1.138 174.965 176.300 -0.329 0.000 1.026 119 R CA -1.094 54.787 56.100 -0.365 0.000 0.901 119 R CB 0.736 30.587 30.300 -0.749 0.000 1.243 119 R HN 0.069 nan 8.270 nan 0.000 0.463 120 N N 1.073 119.615 118.700 -0.263 0.000 2.895 120 N HA 0.064 4.805 4.740 0.002 0.000 0.277 120 N C -0.276 175.091 175.510 -0.238 0.000 1.185 120 N CA -0.450 52.547 53.050 -0.089 0.000 1.106 120 N CB -0.357 38.079 38.487 -0.084 0.000 1.422 120 N HN 0.596 nan 8.380 nan 0.000 0.521 121 W N 1.892 123.161 121.300 -0.051 0.000 2.374 121 W HA -0.028 4.633 4.660 0.002 0.000 0.288 121 W C 1.854 178.148 176.519 -0.374 0.000 1.218 121 W CA 0.710 57.962 57.345 -0.155 0.000 1.245 121 W CB 0.073 29.532 29.460 -0.002 0.000 1.126 121 W HN 0.553 nan 8.180 nan 0.000 0.545 122 A N -0.249 122.166 122.820 -0.675 0.000 2.345 122 A HA 0.564 4.885 4.320 0.002 0.000 0.225 122 A C 1.369 178.676 177.584 -0.463 0.000 1.243 122 A CA 0.388 51.993 52.037 -0.720 0.000 0.875 122 A CB -0.755 17.452 19.000 -1.321 0.000 0.929 122 A HN 0.546 nan 8.150 nan 0.000 0.502 123 A N -1.257 121.356 122.820 -0.345 0.000 2.846 123 A HA 0.019 4.340 4.320 0.002 0.000 0.287 123 A C 1.111 178.594 177.584 -0.169 0.000 1.469 123 A CA 0.774 52.691 52.037 -0.201 0.000 0.757 123 A CB -2.092 16.823 19.000 -0.142 0.000 1.033 123 A HN 1.920 nan 8.150 nan 0.000 0.516 124 G N -1.480 107.205 108.800 -0.191 0.000 2.664 124 G HA2 0.351 4.312 3.960 0.002 0.000 0.242 124 G HA3 0.351 4.312 3.960 0.002 0.000 0.242 124 G C 0.485 175.390 174.900 0.008 0.000 1.225 124 G CA 0.238 45.322 45.100 -0.028 0.000 0.849 124 G HN 0.728 nan 8.290 nan 0.000 0.581 125 Q N 0.019 119.840 119.800 0.035 0.000 2.247 125 Q HA 0.202 4.543 4.340 0.002 0.000 0.204 125 Q C 1.299 177.321 176.000 0.037 0.000 0.872 125 Q CA -0.134 55.682 55.803 0.023 0.000 0.951 125 Q CB 0.894 29.643 28.738 0.017 0.000 1.099 125 Q HN 0.560 nan 8.270 nan 0.000 0.501 126 G N -0.243 108.594 108.800 0.062 0.000 2.507 126 G HA2 0.345 4.306 3.960 0.002 0.000 0.271 126 G HA3 0.345 4.306 3.960 0.002 0.000 0.271 126 G C 0.685 175.611 174.900 0.043 0.000 1.189 126 G CA 0.043 45.178 45.100 0.059 0.000 0.859 126 G HN 0.216 nan 8.290 nan 0.000 0.542 127 A N 0.329 123.168 122.820 0.033 0.000 1.933 127 A HA 0.039 4.360 4.320 0.002 0.000 0.218 127 A C 1.229 178.825 177.584 0.019 0.000 1.175 127 A CA 1.369 53.417 52.037 0.019 0.000 0.628 127 A CB 0.070 19.078 19.000 0.015 0.000 0.814 127 A HN 0.517 nan 8.150 nan 0.000 0.444 128 D N -0.147 120.271 120.400 0.031 0.000 2.980 128 D HA 0.140 4.781 4.640 0.002 0.000 0.333 128 D C -0.682 175.658 176.300 0.067 0.000 1.356 128 D CA -0.180 53.839 54.000 0.031 0.000 0.847 128 D CB 0.377 41.181 40.800 0.008 0.000 1.122 128 D HN 0.170 nan 8.370 nan 0.000 0.475 129 D N 0.352 120.808 120.400 0.092 0.000 2.371 129 D HA -0.056 4.585 4.640 0.002 0.000 0.234 129 D C 1.452 177.866 176.300 0.189 0.000 1.049 129 D CA 0.317 54.420 54.000 0.171 0.000 0.907 129 D CB -0.163 40.777 40.800 0.232 0.000 0.891 129 D HN 0.563 nan 8.370 nan 0.000 0.531 130 N N -1.198 117.568 118.700 0.111 0.000 2.270 130 N HA 0.055 4.796 4.740 0.002 0.000 0.198 130 N C 1.264 176.892 175.510 0.196 0.000 1.117 130 N CA 0.249 53.362 53.050 0.104 0.000 0.845 130 N CB 0.432 38.934 38.487 0.023 0.000 0.980 130 N HN -0.057 nan 8.380 nan 0.000 0.486 131 G N 1.312 110.220 108.800 0.180 0.000 2.233 131 G HA2 -0.279 3.682 3.960 0.002 0.000 0.270 131 G HA3 -0.279 3.682 3.960 0.002 0.000 0.270 131 G C 0.546 175.549 174.900 0.173 0.000 1.011 131 G CA 0.741 45.978 45.100 0.228 0.000 0.762 131 G HN 0.486 nan 8.290 nan 0.000 0.511 132 I N -1.364 119.231 120.570 0.042 0.000 2.685 132 I HA 0.252 4.423 4.170 0.002 0.000 0.251 132 I C 1.825 177.860 176.117 -0.136 0.000 1.102 132 I CA 0.625 61.865 61.300 -0.101 0.000 1.442 132 I CB 0.029 37.968 38.000 -0.102 0.000 1.194 132 I HN 0.105 nan 8.210 nan 0.000 0.448 133 R N 0.202 120.639 120.500 -0.105 0.000 2.930 133 R HA 0.817 5.158 4.340 0.002 0.000 0.257 133 R C -1.289 174.934 176.300 -0.128 0.000 1.107 133 R CA -0.753 55.272 56.100 -0.126 0.000 0.999 133 R CB 2.198 32.446 30.300 -0.087 0.000 1.209 133 R HN 0.131 nan 8.270 nan 0.000 0.486 134 A N 0.948 123.689 122.820 -0.131 0.000 2.547 134 A HA 0.403 4.724 4.320 0.002 0.000 0.297 134 A C -1.302 176.255 177.584 -0.045 0.000 1.056 134 A CA -0.801 51.174 52.037 -0.104 0.000 0.688 134 A CB 1.269 20.150 19.000 -0.199 0.000 1.282 134 A HN 0.840 nan 8.150 nan 0.000 0.400 135 N N 1.523 120.219 118.700 -0.005 0.000 2.424 135 N HA 0.260 5.001 4.740 0.002 0.000 0.257 135 N C -0.250 175.299 175.510 0.066 0.000 1.250 135 N CA -0.437 52.632 53.050 0.030 0.000 0.946 135 N CB 0.224 38.734 38.487 0.039 0.000 1.175 135 N HN 0.682 nan 8.380 nan 0.000 0.477 136 N N -0.033 118.728 118.700 0.102 0.000 2.721 136 N HA -0.204 4.537 4.740 0.002 0.000 0.249 136 N C -1.145 174.514 175.510 0.248 0.000 1.072 136 N CA 0.530 53.693 53.050 0.188 0.000 0.710 136 N CB -1.222 37.407 38.487 0.238 0.000 0.993 136 N HN 0.348 nan 8.380 nan 0.000 0.547 137 L N 0.544 121.856 121.223 0.148 0.000 2.334 137 L HA 0.568 4.909 4.340 0.002 0.000 0.277 137 L C 0.033 177.011 176.870 0.180 0.000 1.075 137 L CA -0.295 54.619 54.840 0.123 0.000 0.804 137 L CB 0.930 43.001 42.059 0.020 0.000 1.174 137 L HN 0.148 nan 8.230 nan 0.000 0.438 138 I N 4.077 124.771 120.570 0.206 0.000 2.447 138 I HA 0.372 4.543 4.170 0.002 0.000 0.287 138 I C -0.416 175.818 176.117 0.194 0.000 1.023 138 I CA -0.239 61.197 61.300 0.225 0.000 1.083 138 I CB 1.741 39.911 38.000 0.284 0.000 1.245 138 I HN 0.579 nan 8.210 nan 0.000 0.434 139 S N 4.821 120.632 115.700 0.186 0.000 2.568 139 S HA 0.611 5.082 4.470 0.002 0.000 0.302 139 S C -1.482 173.241 174.600 0.205 0.000 1.082 139 S CA -0.484 57.800 58.200 0.140 0.000 1.009 139 S CB 2.093 65.373 63.200 0.133 0.000 1.069 139 S HN 0.452 nan 8.310 nan 0.000 0.500 140 Y N 2.029 122.291 120.300 -0.064 0.000 2.354 140 Y HA 0.581 5.132 4.550 0.002 0.000 0.330 140 Y C -2.221 173.571 175.900 -0.181 0.000 1.011 140 Y CA -1.156 56.961 58.100 0.029 0.000 1.099 140 Y CB 0.642 39.178 38.460 0.127 0.000 1.179 140 Y HN 0.651 nan 8.280 nan 0.000 0.442 141 Y N 3.815 123.744 120.300 -0.619 0.000 2.341 141 Y HA 0.440 4.991 4.550 0.002 0.000 0.338 141 Y C 0.684 176.085 175.900 -0.832 0.000 0.965 141 Y CA -0.801 56.931 58.100 -0.612 0.000 1.108 141 Y CB 1.903 40.188 38.460 -0.292 0.000 1.180 141 Y HN 0.701 nan 8.280 nan 0.000 0.458 142 T N 1.575 115.793 114.554 -0.560 0.000 2.788 142 T HA 0.463 4.814 4.350 0.002 0.000 0.287 142 T C -2.289 172.229 174.700 -0.304 0.000 1.007 142 T CA -1.577 60.317 62.100 -0.343 0.000 1.005 142 T CB 1.159 69.955 68.868 -0.120 0.000 1.012 142 T HN 0.359 nan 8.240 nan 0.000 0.530 143 P HA 0.245 nan 4.420 nan 0.000 0.282 143 P C -0.658 176.234 177.300 -0.681 0.000 1.287 143 P CA -0.752 62.063 63.100 -0.474 0.000 0.792 143 P CB 0.618 32.052 31.700 -0.443 0.000 1.163 144 N N 0.249 118.656 118.700 -0.489 0.000 2.472 144 N HA 0.199 4.941 4.740 0.002 0.000 0.277 144 N C -1.368 173.952 175.510 -0.318 0.000 1.081 144 N CA -0.131 52.709 53.050 -0.349 0.000 0.973 144 N CB -0.115 38.262 38.487 -0.184 0.000 1.105 144 N HN 0.145 nan 8.380 nan 0.000 0.470 145 F N 1.127 121.140 119.950 0.104 0.000 2.451 145 F HA 0.331 4.859 4.527 0.001 0.000 0.367 145 F C 1.213 177.145 175.800 0.221 0.000 1.100 145 F CA -1.238 56.848 58.000 0.143 0.000 1.171 145 F CB 0.819 39.913 39.000 0.156 0.000 1.405 145 F HN 0.617 nan 8.300 nan 0.000 0.482 146 G N 1.370 110.356 108.800 0.310 0.000 2.366 146 G HA2 0.088 4.049 3.960 0.002 0.000 0.299 146 G HA3 0.088 4.049 3.960 0.002 0.000 0.299 146 G C 1.159 176.174 174.900 0.192 0.000 1.020 146 G CA 0.651 45.904 45.100 0.255 0.000 1.026 146 G HN 1.660 nan 8.290 nan 0.000 0.512 147 G N -1.568 107.193 108.800 -0.065 0.000 2.358 147 G HA2 -0.197 3.764 3.960 0.002 0.000 0.224 147 G HA3 -0.197 3.764 3.960 0.002 0.000 0.224 147 G C 0.494 175.124 174.900 -0.449 0.000 1.073 147 G CA 0.282 45.049 45.100 -0.555 0.000 0.635 147 G HN 1.218 nan 8.290 nan 0.000 0.509 148 F N 2.770 122.773 119.950 0.089 0.000 2.484 148 F HA 0.521 5.049 4.527 0.002 0.000 0.360 148 F C 0.795 176.640 175.800 0.075 0.000 1.101 148 F CA 0.467 58.569 58.000 0.171 0.000 1.251 148 F CB 0.985 40.146 39.000 0.269 0.000 1.132 148 F HN 0.622 nan 8.300 nan 0.000 0.570 149 N N 1.088 119.924 118.700 0.226 0.000 2.504 149 N HA 0.783 5.524 4.740 0.002 0.000 0.268 149 N C -1.803 173.746 175.510 0.065 0.000 1.184 149 N CA -1.025 52.076 53.050 0.085 0.000 0.875 149 N CB 1.782 40.278 38.487 0.015 0.000 1.630 149 N HN 0.699 nan 8.380 nan 0.000 0.486 150 A N 0.277 123.009 122.820 -0.146 0.000 2.566 150 A HA 0.991 5.312 4.320 0.002 0.000 0.292 150 A C -0.723 176.288 177.584 -0.955 0.000 1.112 150 A CA -0.427 51.250 52.037 -0.601 0.000 0.707 150 A CB 1.544 20.276 19.000 -0.448 0.000 1.302 150 A HN 1.088 nan 8.150 nan 0.000 0.409 151 G N -0.573 107.204 108.800 -1.704 0.000 2.719 151 G HA2 0.676 4.637 3.960 0.002 0.000 0.298 151 G HA3 0.676 4.637 3.960 0.002 0.000 0.298 151 G C -1.548 172.538 174.900 -1.357 0.000 1.411 151 G CA -0.412 43.843 45.100 -1.407 0.000 0.991 151 G HN 0.505 nan 8.290 nan 0.000 0.509 152 F N 0.178 119.866 119.950 -0.436 0.000 2.576 152 F HA 0.827 5.355 4.527 0.002 0.000 0.313 152 F C 0.593 176.352 175.800 -0.069 0.000 1.078 152 F CA -0.713 57.197 58.000 -0.149 0.000 0.921 152 F CB 3.017 42.005 39.000 -0.020 0.000 1.232 152 F HN 0.759 nan 8.300 nan 0.000 0.459 153 G N 0.633 109.597 108.800 0.273 0.000 2.659 153 G HA2 0.562 4.523 3.960 0.002 0.000 0.296 153 G HA3 0.562 4.523 3.960 0.002 0.000 0.296 153 G C -2.758 172.374 174.900 0.388 0.000 1.369 153 G CA -0.793 44.482 45.100 0.291 0.000 0.937 153 G HN 0.571 nan 8.290 nan 0.000 0.485 154 Y N 0.584 120.978 120.300 0.157 0.000 2.433 154 Y HA 0.653 5.204 4.550 0.002 0.000 0.337 154 Y C -0.495 175.386 175.900 -0.033 0.000 1.026 154 Y CA -0.810 57.311 58.100 0.035 0.000 1.037 154 Y CB 2.125 40.490 38.460 -0.158 0.000 1.245 154 Y HN 0.874 nan 8.280 nan 0.000 0.443 155 A N 6.007 128.479 122.820 -0.579 0.000 2.330 155 A HA 0.657 4.978 4.320 0.002 0.000 0.313 155 A C -1.665 175.600 177.584 -0.531 0.000 1.124 155 A CA -0.540 51.301 52.037 -0.327 0.000 0.774 155 A CB 0.172 19.116 19.000 -0.093 0.000 1.198 155 A HN 0.624 nan 8.150 nan 0.000 0.465 156 F N 1.578 121.486 119.950 -0.071 0.000 2.495 156 F HA 0.164 4.692 4.527 0.002 0.000 0.365 156 F C 1.374 177.175 175.800 0.001 0.000 1.090 156 F CA 0.536 58.557 58.000 0.035 0.000 1.235 156 F CB 0.910 39.992 39.000 0.137 0.000 1.119 156 F HN 0.830 nan 8.300 nan 0.000 0.562 157 D N -0.230 120.268 120.400 0.163 0.000 2.234 157 D HA -0.110 4.531 4.640 0.002 0.000 0.205 157 D C 0.206 176.583 176.300 0.127 0.000 0.962 157 D CA 0.636 54.699 54.000 0.106 0.000 0.855 157 D CB -0.335 40.509 40.800 0.074 0.000 0.951 157 D HN 0.709 nan 8.370 nan 0.000 0.500 158 E N -0.223 120.082 120.200 0.174 0.000 2.586 158 E HA -0.308 4.043 4.350 0.002 0.000 0.259 158 E C -0.460 176.189 176.600 0.081 0.000 1.107 158 E CA 0.631 57.103 56.400 0.120 0.000 0.754 158 E CB -1.204 28.550 29.700 0.091 0.000 1.335 158 E HN 0.446 nan 8.360 nan 0.000 0.411 159 K N -0.922 119.529 120.400 0.084 0.000 3.129 159 K HA -0.272 4.049 4.320 0.002 0.000 0.273 159 K C 0.208 176.838 176.600 0.050 0.000 1.123 159 K CA 1.068 57.392 56.287 0.062 0.000 0.800 159 K CB -0.892 31.639 32.500 0.052 0.000 1.238 159 K HN 0.534 nan 8.250 nan 0.000 0.492 160 Q N 1.617 121.448 119.800 0.052 0.000 2.271 160 Q HA 0.058 4.399 4.340 0.002 0.000 0.273 160 Q C -0.205 175.818 176.000 0.038 0.000 1.051 160 Q CA 0.616 56.444 55.803 0.042 0.000 0.901 160 Q CB 0.630 29.393 28.738 0.043 0.000 1.174 160 Q HN 0.255 nan 8.270 nan 0.000 0.385 161 T N 2.504 117.078 114.554 0.032 0.000 2.824 161 T HA 0.682 5.033 4.350 0.002 0.000 0.282 161 T C -0.303 174.412 174.700 0.025 0.000 0.993 161 T CA -0.773 61.345 62.100 0.030 0.000 0.967 161 T CB 0.760 69.645 68.868 0.027 0.000 0.960 161 T HN 0.528 nan 8.240 nan 0.000 0.441 162 I N 3.030 123.616 120.570 0.026 0.000 2.500 162 I HA 0.554 4.725 4.170 0.002 0.000 0.286 162 I C 1.161 177.292 176.117 0.023 0.000 1.063 162 I CA -0.508 60.806 61.300 0.023 0.000 1.062 162 I CB 1.373 39.388 38.000 0.025 0.000 1.223 162 I HN 1.140 nan 8.210 nan 0.000 0.435 163 G N 4.791 113.602 108.800 0.018 0.000 2.611 163 G HA2 -0.380 3.581 3.960 0.002 0.000 0.301 163 G HA3 -0.380 3.581 3.960 0.002 0.000 0.301 163 G C 0.828 175.740 174.900 0.020 0.000 1.233 163 G CA 0.776 45.887 45.100 0.017 0.000 0.993 163 G HN 0.770 nan 8.290 nan 0.000 0.553 164 T N -0.945 113.622 114.554 0.021 0.000 3.148 164 T HA 0.590 4.941 4.350 0.002 0.000 0.253 164 T C 0.907 175.623 174.700 0.026 0.000 1.134 164 T CA 1.418 63.531 62.100 0.022 0.000 1.051 164 T CB 0.033 68.914 68.868 0.021 0.000 0.959 164 T HN 1.945 nan 8.240 nan 0.000 0.525 165 A N 2.615 125.453 122.820 0.029 0.000 2.269 165 A HA 0.528 4.849 4.320 0.002 0.000 0.302 165 A C 0.588 178.192 177.584 0.033 0.000 1.266 165 A CA -0.676 51.380 52.037 0.033 0.000 0.894 165 A CB 0.404 19.428 19.000 0.039 0.000 1.147 165 A HN 0.460 nan 8.150 nan 0.000 0.537 166 D N 1.004 121.424 120.400 0.034 0.000 2.462 166 D HA 0.037 4.678 4.640 0.002 0.000 0.221 166 D C 0.390 176.716 176.300 0.043 0.000 1.173 166 D CA 0.587 54.608 54.000 0.036 0.000 0.831 166 D CB -0.167 40.653 40.800 0.033 0.000 1.001 166 D HN 0.361 nan 8.370 nan 0.000 0.499 167 S N -0.869 114.857 115.700 0.043 0.000 2.941 167 S HA 0.257 4.728 4.470 0.002 0.000 0.248 167 S C -0.014 174.611 174.600 0.042 0.000 0.962 167 S CA -0.590 57.640 58.200 0.049 0.000 1.092 167 S CB -0.231 62.999 63.200 0.049 0.000 1.113 167 S HN -0.028 nan 8.310 nan 0.000 0.512 168 V N 2.101 122.041 119.914 0.043 0.000 2.599 168 V HA 0.474 4.595 4.120 0.002 0.000 0.300 168 V C 1.661 177.780 176.094 0.042 0.000 1.034 168 V CA 1.587 63.913 62.300 0.043 0.000 1.115 168 V CB 0.113 31.962 31.823 0.044 0.000 0.934 168 V HN 1.072 nan 8.190 nan 0.000 0.485 169 G N 3.893 112.717 108.800 0.040 0.000 2.232 169 G HA2 -0.247 3.714 3.960 0.002 0.000 0.226 169 G HA3 -0.247 3.714 3.960 0.002 0.000 0.226 169 G C 0.519 175.429 174.900 0.016 0.000 0.996 169 G CA 0.204 45.326 45.100 0.037 0.000 0.626 169 G HN 0.778 nan 8.290 nan 0.000 0.509 170 R N 0.155 120.647 120.500 -0.013 0.000 2.570 170 R HA 0.433 4.774 4.340 0.002 0.000 0.277 170 R C -0.624 175.623 176.300 -0.088 0.000 1.039 170 R CA -0.089 55.947 56.100 -0.107 0.000 1.065 170 R CB 0.066 30.305 30.300 -0.103 0.000 0.964 170 R HN 0.440 nan 8.270 nan 0.000 0.428 171 Y N 4.924 125.014 120.300 -0.349 0.000 2.425 171 Y HA 0.526 5.077 4.550 0.002 0.000 0.344 171 Y C -1.473 174.237 175.900 -0.316 0.000 0.969 171 Y CA -1.342 56.608 58.100 -0.251 0.000 1.052 171 Y CB 1.313 39.670 38.460 -0.170 0.000 1.215 171 Y HN 0.615 nan 8.280 nan 0.000 0.451 172 I N 5.168 125.217 120.570 -0.868 0.000 2.571 172 I HA 0.879 5.050 4.170 0.002 0.000 0.289 172 I C -0.815 174.836 176.117 -0.776 0.000 1.115 172 I CA -0.107 60.877 61.300 -0.526 0.000 1.045 172 I CB 1.704 39.610 38.000 -0.157 0.000 1.238 172 I HN 0.812 nan 8.210 nan 0.000 0.424 173 G N 3.632 112.161 108.800 -0.453 0.000 2.349 173 G HA2 0.722 4.683 3.960 0.002 0.000 0.294 173 G HA3 0.722 4.683 3.960 0.002 0.000 0.294 173 G C -1.116 173.851 174.900 0.113 0.000 1.380 173 G CA -0.073 44.906 45.100 -0.203 0.000 0.811 173 G HN 1.242 nan 8.290 nan 0.000 0.519 174 G N -1.751 107.114 108.800 0.108 0.000 2.430 174 G HA2 0.826 4.787 3.960 0.002 0.000 0.300 174 G HA3 0.826 4.787 3.960 0.002 0.000 0.300 174 G C -1.625 173.267 174.900 -0.015 0.000 1.330 174 G CA 0.397 45.469 45.100 -0.047 0.000 0.813 174 G HN 2.129 nan 8.290 nan 0.000 0.487 175 Y N -2.314 117.840 120.300 -0.243 0.000 2.625 175 Y HA 0.826 5.377 4.550 0.002 0.000 0.338 175 Y C -1.350 174.455 175.900 -0.158 0.000 1.123 175 Y CA -1.656 56.373 58.100 -0.117 0.000 1.046 175 Y CB 1.527 39.968 38.460 -0.030 0.000 1.299 175 Y HN 0.621 nan 8.280 nan 0.000 0.464 176 V N 1.956 121.984 119.914 0.189 0.000 2.588 176 V HA 0.961 5.082 4.120 0.002 0.000 0.304 176 V C -0.469 175.822 176.094 0.327 0.000 1.042 176 V CA -0.108 62.298 62.300 0.176 0.000 0.877 176 V CB 1.053 32.972 31.823 0.159 0.000 0.996 176 V HN 1.276 nan 8.190 nan 0.000 0.425 177 A N 3.840 126.862 122.820 0.337 0.000 2.593 177 A HA 0.885 5.206 4.320 0.002 0.000 0.290 177 A C -2.172 175.524 177.584 0.186 0.000 1.126 177 A CA -0.585 51.610 52.037 0.263 0.000 0.695 177 A CB 1.876 21.015 19.000 0.231 0.000 1.290 177 A HN 0.951 nan 8.150 nan 0.000 0.414 178 Y N 0.768 121.034 120.300 -0.058 0.000 2.326 178 Y HA 0.582 5.133 4.550 0.001 0.000 0.329 178 Y C -1.530 174.270 175.900 -0.167 0.000 0.973 178 Y CA -0.701 57.229 58.100 -0.283 0.000 1.162 178 Y CB 1.705 39.900 38.460 -0.442 0.000 1.147 178 Y HN 0.671 nan 8.280 nan 0.000 0.456 179 D N 4.945 124.930 120.400 -0.692 0.000 2.505 179 D HA 0.319 4.960 4.640 0.002 0.000 0.250 179 D C -1.308 174.614 176.300 -0.631 0.000 1.164 179 D CA -0.470 53.236 54.000 -0.490 0.000 0.870 179 D CB 1.012 41.644 40.800 -0.279 0.000 1.160 179 D HN 0.573 nan 8.370 nan 0.000 0.549 180 N N 2.490 120.878 118.700 -0.521 0.000 2.493 180 N HA 0.416 5.157 4.740 0.002 0.000 0.279 180 N C 0.582 175.970 175.510 -0.204 0.000 1.082 180 N CA -0.350 52.482 53.050 -0.364 0.000 0.963 180 N CB 1.194 39.442 38.487 -0.397 0.000 1.627 180 N HN 0.524 nan 8.380 nan 0.000 0.499 181 G N 3.924 112.620 108.800 -0.174 0.000 2.651 181 G HA2 -0.307 3.654 3.960 0.002 0.000 0.315 181 G HA3 -0.307 3.654 3.960 0.002 0.000 0.315 181 G C -1.257 173.504 174.900 -0.231 0.000 1.258 181 G CA 0.475 45.477 45.100 -0.163 0.000 1.002 181 G HN 0.586 nan 8.290 nan 0.000 0.551 182 P HA 0.295 nan 4.420 nan 0.000 0.249 182 P C 0.399 177.289 177.300 -0.683 0.000 1.229 182 P CA 0.483 63.254 63.100 -0.547 0.000 0.788 182 P CB 0.174 31.430 31.700 -0.740 0.000 1.072 183 L N -0.210 120.770 121.223 -0.406 0.000 2.325 183 L HA 0.665 5.006 4.340 0.002 0.000 0.278 183 L C -0.590 176.235 176.870 -0.075 0.000 1.023 183 L CA -0.425 54.300 54.840 -0.193 0.000 0.811 183 L CB 1.952 44.036 42.059 0.043 0.000 1.249 183 L HN -0.252 nan 8.230 nan 0.000 0.431 184 S N 3.616 119.330 115.700 0.022 0.000 2.603 184 S HA 0.914 5.385 4.470 0.002 0.000 0.274 184 S C -1.419 173.286 174.600 0.175 0.000 1.168 184 S CA 0.046 58.299 58.200 0.088 0.000 0.963 184 S CB 1.029 64.284 63.200 0.091 0.000 1.078 184 S HN 1.151 nan 8.310 nan 0.000 0.477 185 A N 3.143 126.057 122.820 0.157 0.000 2.455 185 A HA 0.896 5.217 4.320 0.002 0.000 0.300 185 A C -0.759 176.890 177.584 0.108 0.000 1.040 185 A CA -0.586 51.490 52.037 0.064 0.000 0.697 185 A CB 1.917 20.950 19.000 0.056 0.000 1.265 185 A HN 0.756 nan 8.150 nan 0.000 0.407 186 S N 0.176 115.894 115.700 0.030 0.000 2.564 186 S HA 0.732 5.203 4.470 0.002 0.000 0.274 186 S C -1.572 173.064 174.600 0.061 0.000 1.124 186 S CA -0.470 57.793 58.200 0.104 0.000 0.869 186 S CB 1.698 64.994 63.200 0.160 0.000 1.105 186 S HN 1.267 nan 8.310 nan 0.000 0.472 187 L N 2.034 123.333 121.223 0.127 0.000 2.406 187 L HA 0.854 5.195 4.340 0.002 0.000 0.272 187 L C -0.231 176.736 176.870 0.161 0.000 0.980 187 L CA 0.133 55.037 54.840 0.107 0.000 0.831 187 L CB 1.093 43.209 42.059 0.096 0.000 1.253 187 L HN 0.785 nan 8.230 nan 0.000 0.406 188 G N 5.508 114.395 108.800 0.146 0.000 2.495 188 G HA2 0.700 4.661 3.960 0.002 0.000 0.318 188 G HA3 0.700 4.661 3.960 0.002 0.000 0.318 188 G C -1.689 173.289 174.900 0.131 0.000 1.257 188 G CA -0.587 44.624 45.100 0.186 0.000 0.962 188 G HN 0.592 nan 8.290 nan 0.000 0.483 189 L N 0.932 122.226 121.223 0.118 0.000 2.408 189 L HA 0.837 5.178 4.340 0.002 0.000 0.268 189 L C -0.047 176.849 176.870 0.043 0.000 0.986 189 L CA -0.931 53.949 54.840 0.067 0.000 0.820 189 L CB 2.252 44.340 42.059 0.047 0.000 1.303 189 L HN 0.748 nan 8.230 nan 0.000 0.411 190 A N 2.846 125.667 122.820 0.001 0.000 2.594 190 A HA 0.727 5.048 4.320 0.002 0.000 0.295 190 A C -1.687 175.814 177.584 -0.138 0.000 1.071 190 A CA -0.505 51.469 52.037 -0.104 0.000 0.685 190 A CB 2.461 21.483 19.000 0.038 0.000 1.285 190 A HN 0.664 nan 8.150 nan 0.000 0.405 191 Q N 0.825 120.470 119.800 -0.259 0.000 2.305 191 Q HA 0.559 4.900 4.340 0.002 0.000 0.271 191 Q C -1.487 174.392 176.000 -0.201 0.000 1.046 191 Q CA -0.367 55.325 55.803 -0.185 0.000 0.798 191 Q CB 1.834 30.488 28.738 -0.140 0.000 1.286 191 Q HN 0.800 nan 8.270 nan 0.000 0.435 192 Q N 1.958 121.694 119.800 -0.107 0.000 2.387 192 Q HA 0.490 4.831 4.340 0.002 0.000 0.273 192 Q C -1.111 174.866 176.000 -0.038 0.000 1.089 192 Q CA -1.142 54.638 55.803 -0.039 0.000 0.824 192 Q CB 2.076 30.840 28.738 0.044 0.000 1.367 192 Q HN 0.288 nan 8.270 nan 0.000 0.443 193 K N 1.418 121.811 120.400 -0.012 0.000 2.183 193 K HA 0.539 4.860 4.320 0.002 0.000 0.274 193 K C -0.315 176.309 176.600 0.040 0.000 1.009 193 K CA -0.073 56.219 56.287 0.008 0.000 0.888 193 K CB 1.888 34.393 32.500 0.008 0.000 1.078 193 K HN 0.672 nan 8.250 nan 0.000 0.459 194 T N -0.430 114.162 114.554 0.063 0.000 2.612 194 T HA 0.753 5.104 4.350 0.002 0.000 0.296 194 T C -1.766 172.990 174.700 0.093 0.000 1.148 194 T CA -0.430 61.726 62.100 0.094 0.000 1.077 194 T CB 1.339 70.301 68.868 0.157 0.000 1.591 194 T HN 0.540 nan 8.240 nan 0.000 0.479 195 A N 0.676 123.556 122.820 0.100 0.000 2.488 195 A HA 0.736 5.057 4.320 0.002 0.000 0.298 195 A C -1.723 175.902 177.584 0.069 0.000 1.044 195 A CA -0.454 51.628 52.037 0.075 0.000 0.693 195 A CB 1.768 20.798 19.000 0.049 0.000 1.272 195 A HN 0.718 nan 8.150 nan 0.000 0.402 196 V N 1.383 121.329 119.914 0.054 0.000 2.483 196 V HA 0.628 4.749 4.120 0.002 0.000 0.297 196 V C 1.059 177.158 176.094 0.008 0.000 1.027 196 V CA 0.496 62.806 62.300 0.016 0.000 0.855 196 V CB 1.151 32.978 31.823 0.006 0.000 0.995 196 V HN 2.294 nan 8.190 nan 0.000 0.424 197 G N 3.565 112.362 108.800 -0.005 0.000 2.249 197 G HA2 0.030 3.991 3.960 0.002 0.000 0.273 197 G HA3 0.030 3.991 3.960 0.002 0.000 0.273 197 G C 1.165 176.068 174.900 0.006 0.000 1.036 197 G CA 0.725 45.823 45.100 -0.003 0.000 0.824 197 G HN 2.389 nan 8.290 nan 0.000 0.504 198 G N -2.078 106.729 108.800 0.011 0.000 2.148 198 G HA2 -0.208 3.753 3.960 0.002 0.000 0.254 198 G HA3 -0.208 3.753 3.960 0.002 0.000 0.254 198 G C 0.277 175.189 174.900 0.021 0.000 0.981 198 G CA 0.684 45.793 45.100 0.015 0.000 0.670 198 G HN 1.421 nan 8.290 nan 0.000 0.528 199 L N 0.527 121.766 121.223 0.025 0.000 2.322 199 L HA 0.744 5.085 4.340 0.002 0.000 0.281 199 L C 1.028 177.923 176.870 0.041 0.000 1.014 199 L CA -0.718 54.139 54.840 0.030 0.000 0.815 199 L CB 1.848 43.923 42.059 0.027 0.000 1.247 199 L HN 0.293 nan 8.230 nan 0.000 0.421 200 A N 2.670 125.513 122.820 0.039 0.000 2.580 200 A HA 0.379 4.700 4.320 0.002 0.000 0.244 200 A C 0.078 177.695 177.584 0.055 0.000 1.045 200 A CA 0.602 52.666 52.037 0.044 0.000 0.761 200 A CB -0.299 18.722 19.000 0.035 0.000 0.962 200 A HN 0.696 nan 8.150 nan 0.000 0.512 201 T N 2.462 117.060 114.554 0.072 0.000 2.933 201 T HA 0.448 4.799 4.350 0.002 0.000 0.305 201 T C -1.392 173.352 174.700 0.072 0.000 1.092 201 T CA -0.640 61.517 62.100 0.094 0.000 1.008 201 T CB 1.501 70.467 68.868 0.164 0.000 1.102 201 T HN 0.617 nan 8.240 nan 0.000 0.469 202 D N 1.884 122.308 120.400 0.041 0.000 2.193 202 D HA 0.285 4.926 4.640 0.002 0.000 0.244 202 D C -0.054 176.188 176.300 -0.098 0.000 1.064 202 D CA -0.483 53.505 54.000 -0.019 0.000 0.845 202 D CB 1.479 42.264 40.800 -0.025 0.000 1.148 202 D HN 0.284 nan 8.370 nan 0.000 0.464 203 R N 2.550 122.927 120.500 -0.204 0.000 2.233 203 R HA 0.182 4.523 4.340 0.002 0.000 0.334 203 R C -1.156 174.967 176.300 -0.295 0.000 1.037 203 R CA -0.562 55.242 56.100 -0.494 0.000 0.920 203 R CB 0.335 30.256 30.300 -0.632 0.000 1.137 203 R HN 0.281 nan 8.270 nan 0.000 0.492 204 D N 3.182 123.439 120.400 -0.238 0.000 2.198 204 D HA 0.150 4.791 4.640 0.002 0.000 0.245 204 D C -0.662 175.564 176.300 -0.124 0.000 1.079 204 D CA 0.043 53.960 54.000 -0.139 0.000 0.854 204 D CB 1.930 42.676 40.800 -0.090 0.000 1.148 204 D HN 0.520 nan 8.370 nan 0.000 0.456 205 E N 2.556 122.712 120.200 -0.074 0.000 2.260 205 E HA 0.436 4.787 4.350 0.002 0.000 0.266 205 E C -1.518 175.077 176.600 -0.008 0.000 0.887 205 E CA -0.641 55.733 56.400 -0.042 0.000 0.777 205 E CB 1.879 31.576 29.700 -0.005 0.000 1.205 205 E HN 0.418 nan 8.360 nan 0.000 0.414 206 I N 3.514 124.071 120.570 -0.021 0.000 2.465 206 I HA 0.486 4.657 4.170 0.002 0.000 0.291 206 I C -1.442 174.669 176.117 -0.011 0.000 1.014 206 I CA -0.244 61.054 61.300 -0.002 0.000 1.093 206 I CB 1.917 39.909 38.000 -0.013 0.000 1.267 206 I HN 0.470 nan 8.210 nan 0.000 0.431 207 T N 7.912 122.480 114.554 0.023 0.000 2.928 207 T HA 0.463 4.814 4.350 0.002 0.000 0.296 207 T C -1.051 173.654 174.700 0.008 0.000 1.000 207 T CA -0.405 61.702 62.100 0.012 0.000 0.989 207 T CB 1.656 70.572 68.868 0.079 0.000 1.005 207 T HN 0.424 nan 8.240 nan 0.000 0.442 208 L N 2.806 124.000 121.223 -0.048 0.000 2.341 208 L HA 0.898 5.239 4.340 0.002 0.000 0.278 208 L C -0.087 176.674 176.870 -0.181 0.000 1.005 208 L CA 0.087 54.880 54.840 -0.077 0.000 0.818 208 L CB 1.283 43.305 42.059 -0.062 0.000 1.259 208 L HN 0.840 nan 8.230 nan 0.000 0.418 209 G N 3.077 111.690 108.800 -0.312 0.000 2.612 209 G HA2 0.909 4.870 3.960 0.002 0.000 0.298 209 G HA3 0.909 4.870 3.960 0.002 0.000 0.298 209 G C -1.927 172.386 174.900 -0.980 0.000 1.336 209 G CA -0.179 44.479 45.100 -0.737 0.000 0.953 209 G HN 1.049 nan 8.290 nan 0.000 0.482 210 A N 0.010 122.221 122.820 -1.014 0.000 2.605 210 A HA 0.934 5.255 4.320 0.002 0.000 0.294 210 A C -0.421 177.060 177.584 -0.172 0.000 1.062 210 A CA 0.083 51.819 52.037 -0.501 0.000 0.682 210 A CB 1.433 20.320 19.000 -0.188 0.000 1.278 210 A HN 2.297 nan 8.150 nan 0.000 0.410 211 S N -0.049 115.706 115.700 0.092 0.000 2.550 211 S HA 0.767 5.238 4.470 0.002 0.000 0.270 211 S C -1.492 173.167 174.600 0.099 0.000 1.145 211 S CA -0.587 57.706 58.200 0.154 0.000 0.852 211 S CB 1.453 64.798 63.200 0.241 0.000 1.119 211 S HN 1.674 nan 8.310 nan 0.000 0.465 212 Y N 1.843 122.101 120.300 -0.070 0.000 2.386 212 Y HA 0.560 5.110 4.550 0.001 0.000 0.334 212 Y C -0.887 174.801 175.900 -0.353 0.000 1.002 212 Y CA -0.616 57.315 58.100 -0.281 0.000 1.068 212 Y CB 1.772 39.947 38.460 -0.475 0.000 1.203 212 Y HN 0.886 nan 8.280 nan 0.000 0.443 213 N N 5.410 123.762 118.700 -0.580 0.000 2.462 213 N HA 0.149 4.890 4.740 0.002 0.000 0.242 213 N C -0.658 174.693 175.510 -0.264 0.000 1.010 213 N CA -0.043 52.835 53.050 -0.286 0.000 0.939 213 N CB 0.128 38.469 38.487 -0.244 0.000 1.127 213 N HN 0.639 nan 8.380 nan 0.000 0.509 214 F N 1.820 121.860 119.950 0.150 0.000 2.692 214 F HA 0.252 4.780 4.527 0.001 0.000 0.303 214 F C 2.009 177.857 175.800 0.081 0.000 1.114 214 F CA 0.345 58.453 58.000 0.180 0.000 1.361 214 F CB 0.032 39.134 39.000 0.169 0.000 1.063 214 F HN 0.680 nan 8.300 nan 0.000 0.550 215 G N 0.659 109.556 108.800 0.162 0.000 4.039 215 G HA2 -0.429 3.532 3.960 0.002 0.000 0.220 215 G HA3 -0.429 3.532 3.960 0.002 0.000 0.220 215 G C 1.291 176.252 174.900 0.101 0.000 1.391 215 G CA 0.681 45.840 45.100 0.097 0.000 0.920 215 G HN 0.416 nan 8.290 nan 0.000 0.599 216 V N -1.199 118.791 119.914 0.127 0.000 2.809 216 V HA 0.580 4.701 4.120 0.002 0.000 0.256 216 V C 1.124 177.276 176.094 0.097 0.000 1.080 216 V CA 1.836 64.190 62.300 0.090 0.000 1.102 216 V CB -0.750 31.115 31.823 0.071 0.000 0.705 216 V HN 2.374 nan 8.190 nan 0.000 0.475 217 A N -0.632 122.281 122.820 0.155 0.000 2.601 217 A HA 0.726 5.047 4.320 0.002 0.000 0.291 217 A C -0.950 176.790 177.584 0.260 0.000 1.075 217 A CA -0.760 51.373 52.037 0.159 0.000 0.671 217 A CB 1.628 20.698 19.000 0.118 0.000 1.277 217 A HN 0.254 nan 8.150 nan 0.000 0.417 218 K N 0.587 121.110 120.400 0.205 0.000 2.378 218 K HA 0.705 5.026 4.320 0.002 0.000 0.252 218 K C -2.024 174.714 176.600 0.230 0.000 0.931 218 K CA -0.636 55.776 56.287 0.208 0.000 0.794 218 K CB 1.608 34.155 32.500 0.079 0.000 1.181 218 K HN 0.568 nan 8.250 nan 0.000 0.425 219 L N 2.151 123.551 121.223 0.295 0.000 2.329 219 L HA 0.526 4.867 4.340 0.002 0.000 0.279 219 L C -0.934 176.048 176.870 0.186 0.000 1.014 219 L CA 0.159 55.157 54.840 0.263 0.000 0.814 219 L CB 1.840 44.133 42.059 0.389 0.000 1.257 219 L HN 0.657 nan 8.230 nan 0.000 0.424 220 S N 2.101 117.891 115.700 0.150 0.000 2.540 220 S HA 0.941 5.412 4.470 0.002 0.000 0.275 220 S C -0.743 173.910 174.600 0.088 0.000 1.123 220 S CA -0.049 58.230 58.200 0.132 0.000 0.907 220 S CB 1.534 64.823 63.200 0.150 0.000 1.081 220 S HN 0.952 nan 8.310 nan 0.000 0.476 221 G N 1.931 110.741 108.800 0.016 0.000 2.690 221 G HA2 0.723 4.684 3.960 0.002 0.000 0.291 221 G HA3 0.723 4.684 3.960 0.002 0.000 0.291 221 G C -2.175 172.629 174.900 -0.160 0.000 1.403 221 G CA -0.532 44.546 45.100 -0.036 0.000 0.864 221 G HN 0.746 nan 8.290 nan 0.000 0.480 222 L N 0.249 121.353 121.223 -0.199 0.000 2.455 222 L HA 0.598 4.939 4.340 0.002 0.000 0.264 222 L C -1.074 175.656 176.870 -0.234 0.000 0.968 222 L CA -0.706 53.942 54.840 -0.320 0.000 0.827 222 L CB 2.578 44.235 42.059 -0.671 0.000 1.317 222 L HN 0.328 nan 8.230 nan 0.000 0.407 223 L N 3.433 124.543 121.223 -0.188 0.000 2.381 223 L HA 0.585 4.926 4.340 0.002 0.000 0.274 223 L C -0.843 175.933 176.870 -0.156 0.000 0.988 223 L CA -0.163 54.578 54.840 -0.164 0.000 0.824 223 L CB 2.060 44.060 42.059 -0.097 0.000 1.263 223 L HN 0.588 nan 8.230 nan 0.000 0.410 224 Q N 3.464 123.151 119.800 -0.188 0.000 2.340 224 Q HA 0.427 4.768 4.340 0.002 0.000 0.276 224 Q C -1.810 174.077 176.000 -0.187 0.000 1.048 224 Q CA -0.699 55.028 55.803 -0.127 0.000 0.832 224 Q CB 2.718 31.444 28.738 -0.021 0.000 1.373 224 Q HN 0.585 nan 8.270 nan 0.000 0.409 225 Q N 2.063 121.778 119.800 -0.142 0.000 2.290 225 Q HA 0.464 4.805 4.340 0.002 0.000 0.269 225 Q C -1.649 174.285 176.000 -0.110 0.000 1.016 225 Q CA -0.389 55.328 55.803 -0.145 0.000 0.754 225 Q CB 2.166 30.835 28.738 -0.113 0.000 1.247 225 Q HN 0.659 nan 8.270 nan 0.000 0.451 226 T N 4.354 118.835 114.554 -0.121 0.000 2.770 226 T HA 0.385 4.736 4.350 0.002 0.000 0.283 226 T C -1.010 173.666 174.700 -0.041 0.000 0.988 226 T CA -0.575 61.484 62.100 -0.069 0.000 0.957 226 T CB 0.994 69.885 68.868 0.039 0.000 0.930 226 T HN 0.408 nan 8.240 nan 0.000 0.443 227 K N 3.599 123.961 120.400 -0.063 0.000 2.502 227 K HA 0.435 4.756 4.320 0.002 0.000 0.254 227 K C -1.503 175.083 176.600 -0.023 0.000 0.947 227 K CA -0.682 55.606 56.287 0.003 0.000 0.834 227 K CB 0.776 33.267 32.500 -0.016 0.000 1.112 227 K HN 0.376 nan 8.250 nan 0.000 0.427 228 F N 4.768 124.730 119.950 0.020 0.000 2.371 228 F HA 0.253 4.781 4.527 0.002 0.000 0.363 228 F C 0.320 176.130 175.800 0.017 0.000 1.122 228 F CA -0.294 57.724 58.000 0.031 0.000 1.129 228 F CB 1.092 40.121 39.000 0.048 0.000 1.173 228 F HN 0.340 nan 8.300 nan 0.000 0.489 229 K N 4.293 124.774 120.400 0.134 0.000 2.394 229 K HA 0.587 4.909 4.320 0.002 0.000 0.260 229 K C -0.506 176.142 176.600 0.080 0.000 0.967 229 K CA -0.853 55.488 56.287 0.089 0.000 0.855 229 K CB 1.628 34.154 32.500 0.043 0.000 1.101 229 K HN 0.508 nan 8.250 nan 0.000 0.433 230 R N 2.045 122.592 120.500 0.078 0.000 2.594 230 R HA 0.004 4.345 4.340 0.002 0.000 0.272 230 R C 0.155 176.480 176.300 0.042 0.000 1.074 230 R CA -0.330 55.807 56.100 0.062 0.000 1.105 230 R CB 0.524 30.855 30.300 0.053 0.000 1.008 230 R HN 0.711 nan 8.270 nan 0.000 0.472 231 D N 2.016 122.438 120.400 0.036 0.000 2.104 231 D HA -0.177 4.464 4.640 0.002 0.000 0.194 231 D C 1.567 177.881 176.300 0.023 0.000 0.994 231 D CA 1.483 55.498 54.000 0.027 0.000 0.830 231 D CB -0.129 40.686 40.800 0.025 0.000 0.959 231 D HN 0.655 nan 8.370 nan 0.000 0.452 232 I N -2.409 118.175 120.570 0.023 0.000 3.456 232 I HA 0.242 4.413 4.170 0.002 0.000 0.291 232 I C 0.745 176.873 176.117 0.019 0.000 1.307 232 I CA 0.324 61.636 61.300 0.019 0.000 1.333 232 I CB -0.610 37.401 38.000 0.018 0.000 1.032 232 I HN -0.003 nan 8.210 nan 0.000 0.506 233 G N 0.125 108.938 108.800 0.022 0.000 2.650 233 G HA2 0.377 4.338 3.960 0.002 0.000 0.686 233 G HA3 0.377 4.338 3.960 0.002 0.000 0.686 233 G C -0.128 174.787 174.900 0.024 0.000 1.205 233 G CA -0.408 44.705 45.100 0.021 0.000 0.781 233 G HN 1.619 nan 8.290 nan 0.000 0.648 234 G N 0.398 109.213 108.800 0.024 0.000 3.190 234 G HA2 0.558 4.519 3.960 0.002 0.000 0.686 234 G HA3 0.558 4.519 3.960 0.002 0.000 0.686 234 G C -0.595 174.328 174.900 0.040 0.000 1.033 234 G CA 0.563 45.678 45.100 0.026 0.000 0.797 234 G HN 2.794 nan 8.290 nan 0.000 0.567 235 D N 0.190 120.615 120.400 0.042 0.000 2.596 235 D HA 0.680 5.321 4.640 0.002 0.000 0.234 235 D C -0.682 175.656 176.300 0.064 0.000 1.181 235 D CA -1.091 52.949 54.000 0.067 0.000 0.856 235 D CB 1.209 42.046 40.800 0.063 0.000 1.498 235 D HN 0.502 nan 8.370 nan 0.000 0.446 236 I N 0.492 121.127 120.570 0.108 0.000 2.354 236 I HA 0.349 4.520 4.170 0.002 0.000 0.286 236 I C -0.002 176.184 176.117 0.114 0.000 1.007 236 I CA -0.450 60.900 61.300 0.083 0.000 1.167 236 I CB 1.355 39.383 38.000 0.046 0.000 1.320 236 I HN 0.339 nan 8.210 nan 0.000 0.458 237 K N 3.890 124.305 120.400 0.024 0.000 2.259 237 K HA 0.796 5.117 4.320 0.002 0.000 0.252 237 K C -0.839 175.677 176.600 -0.139 0.000 0.936 237 K CA -0.444 55.826 56.287 -0.027 0.000 0.810 237 K CB 1.699 34.182 32.500 -0.028 0.000 1.143 237 K HN 0.565 nan 8.250 nan 0.000 0.427 238 T N 2.486 116.888 114.554 -0.254 0.000 3.032 238 T HA 0.405 4.756 4.350 0.002 0.000 0.312 238 T C -1.682 172.780 174.700 -0.397 0.000 1.078 238 T CA -0.919 60.904 62.100 -0.462 0.000 1.028 238 T CB 0.683 68.915 68.868 -1.058 0.000 1.091 238 T HN 0.630 nan 8.240 nan 0.000 0.457 239 N N 3.029 121.549 118.700 -0.300 0.000 2.372 239 N HA 0.522 5.263 4.740 0.002 0.000 0.291 239 N C -1.079 174.229 175.510 -0.338 0.000 1.024 239 N CA -0.555 52.309 53.050 -0.310 0.000 0.873 239 N CB 2.057 40.413 38.487 -0.219 0.000 1.206 239 N HN 0.523 nan 8.380 nan 0.000 0.486 240 S N 1.664 117.137 115.700 -0.377 0.000 2.473 240 S HA 0.571 5.042 4.470 0.002 0.000 0.307 240 S C -1.092 173.319 174.600 -0.314 0.000 1.094 240 S CA -0.594 57.505 58.200 -0.168 0.000 1.070 240 S CB 0.661 63.963 63.200 0.169 0.000 1.019 240 S HN 0.350 nan 8.310 nan 0.000 0.480 241 Y N 1.749 122.038 120.300 -0.017 0.000 2.446 241 Y HA 0.716 5.267 4.550 0.002 0.000 0.345 241 Y C 0.054 175.941 175.900 -0.022 0.000 0.984 241 Y CA -0.986 57.110 58.100 -0.006 0.000 1.058 241 Y CB 1.549 40.007 38.460 -0.005 0.000 1.220 241 Y HN 0.443 nan 8.280 nan 0.000 0.455 242 M N 4.440 124.111 119.600 0.119 0.000 2.365 242 M HA 0.540 5.021 4.480 0.002 0.000 0.287 242 M C -2.616 173.742 176.300 0.098 0.000 1.154 242 M CA -0.805 54.543 55.300 0.079 0.000 0.941 242 M CB 2.379 34.971 32.600 -0.014 0.000 1.704 242 M HN 0.768 nan 8.290 nan 0.000 0.479 243 L N 4.017 125.349 121.223 0.183 0.000 2.438 243 L HA 0.971 5.312 4.340 0.002 0.000 0.270 243 L C -1.023 175.968 176.870 0.202 0.000 0.972 243 L CA 0.199 55.143 54.840 0.173 0.000 0.831 243 L CB 2.165 44.336 42.059 0.186 0.000 1.273 243 L HN 0.786 nan 8.230 nan 0.000 0.405 244 G N 2.822 111.724 108.800 0.170 0.000 2.642 244 G HA2 0.881 4.842 3.960 0.002 0.000 0.293 244 G HA3 0.881 4.842 3.960 0.002 0.000 0.293 244 G C -1.989 173.002 174.900 0.152 0.000 1.341 244 G CA -0.270 44.942 45.100 0.186 0.000 0.916 244 G HN 0.957 nan 8.290 nan 0.000 0.474 245 A N -0.162 122.745 122.820 0.145 0.000 2.422 245 A HA 0.858 5.179 4.320 0.002 0.000 0.302 245 A C -0.521 177.120 177.584 0.094 0.000 1.041 245 A CA -0.465 51.645 52.037 0.122 0.000 0.708 245 A CB 1.977 21.046 19.000 0.114 0.000 1.257 245 A HN 1.448 nan 8.150 nan 0.000 0.414 246 S N 0.332 116.076 115.700 0.074 0.000 2.526 246 S HA 0.860 5.331 4.470 0.002 0.000 0.293 246 S C -0.702 173.930 174.600 0.054 0.000 1.092 246 S CA 0.195 58.416 58.200 0.035 0.000 0.980 246 S CB 1.489 64.680 63.200 -0.016 0.000 1.048 246 S HN 2.222 nan 8.310 nan 0.000 0.483 247 A N 4.695 127.545 122.820 0.049 0.000 2.459 247 A HA 0.796 5.117 4.320 0.002 0.000 0.296 247 A C -3.118 174.497 177.584 0.051 0.000 1.039 247 A CA -1.498 50.574 52.037 0.057 0.000 0.698 247 A CB 1.589 20.631 19.000 0.069 0.000 1.261 247 A HN 0.602 nan 8.150 nan 0.000 0.405 248 P HA 0.275 nan 4.420 nan 0.000 0.279 248 P C 0.063 177.396 177.300 0.055 0.000 1.239 248 P CA -0.071 63.046 63.100 0.028 0.000 0.789 248 P CB 1.443 33.148 31.700 0.009 0.000 0.933 249 V N 1.539 121.497 119.914 0.075 0.000 3.177 249 V HA 0.266 4.387 4.120 0.002 0.000 0.342 249 V C 1.707 177.841 176.094 0.067 0.000 1.379 249 V CA 0.797 63.159 62.300 0.103 0.000 1.191 249 V CB -0.673 31.276 31.823 0.210 0.000 1.167 249 V HN 1.010 nan 8.190 nan 0.000 0.471 250 G N 1.518 110.338 108.800 0.034 0.000 4.951 250 G HA2 -0.256 3.705 3.960 0.002 0.000 0.295 250 G HA3 -0.256 3.705 3.960 0.002 0.000 0.295 250 G C 0.956 175.856 174.900 -0.000 0.000 1.540 250 G CA 0.005 45.116 45.100 0.019 0.000 1.044 250 G HN 1.115 nan 8.290 nan 0.000 0.731 251 G N 0.552 109.355 108.800 0.005 0.000 2.991 251 G HA2 0.503 4.464 3.960 0.002 0.000 0.262 251 G HA3 0.503 4.464 3.960 0.002 0.000 0.262 251 G C 1.049 175.889 174.900 -0.101 0.000 0.765 251 G CA 1.357 46.444 45.100 -0.023 0.000 2.051 251 G HN 2.105 nan 8.290 nan 0.000 0.602 252 V N -1.511 118.347 119.914 -0.095 0.000 5.325 252 V HA -0.201 3.921 4.120 0.002 0.000 0.291 252 V C 1.150 177.106 176.094 -0.230 0.000 0.541 252 V CA 0.608 62.822 62.300 -0.143 0.000 0.687 252 V CB -2.128 29.606 31.823 -0.148 0.000 0.491 252 V HN 0.953 nan 8.190 nan 0.000 1.145 253 G N -0.436 108.274 108.800 -0.150 0.000 2.453 253 G HA2 0.720 4.681 3.960 0.002 0.000 0.323 253 G HA3 0.720 4.681 3.960 0.002 0.000 0.323 253 G C -1.004 173.840 174.900 -0.093 0.000 1.198 253 G CA -0.269 44.739 45.100 -0.154 0.000 0.959 253 G HN 0.540 nan 8.290 nan 0.000 0.482 254 E N 0.362 120.436 120.200 -0.211 0.000 2.321 254 E HA 0.501 4.852 4.350 0.002 0.000 0.278 254 E C -1.471 175.150 176.600 0.036 0.000 0.902 254 E CA -0.586 55.770 56.400 -0.073 0.000 0.758 254 E CB 2.661 32.286 29.700 -0.126 0.000 1.213 254 E HN 0.287 nan 8.360 nan 0.000 0.426 255 V N 3.686 123.689 119.914 0.148 0.000 2.513 255 V HA 0.534 4.655 4.120 0.002 0.000 0.299 255 V C -0.449 175.712 176.094 0.112 0.000 1.035 255 V CA -0.697 61.735 62.300 0.220 0.000 0.889 255 V CB 1.754 33.714 31.823 0.228 0.000 0.988 255 V HN 0.592 nan 8.190 nan 0.000 0.440 256 K N 4.364 124.842 120.400 0.131 0.000 2.468 256 K HA 0.692 5.013 4.320 0.002 0.000 0.252 256 K C -1.615 175.140 176.600 0.259 0.000 0.932 256 K CA -0.671 55.660 56.287 0.074 0.000 0.794 256 K CB 2.946 35.298 32.500 -0.246 0.000 1.241 256 K HN 0.474 nan 8.250 nan 0.000 0.428 257 L N 2.627 124.001 121.223 0.252 0.000 2.439 257 L HA 0.397 4.738 4.340 0.002 0.000 0.270 257 L C -1.581 175.491 176.870 0.338 0.000 0.972 257 L CA -0.400 54.624 54.840 0.306 0.000 0.836 257 L CB 2.040 44.224 42.059 0.209 0.000 1.255 257 L HN 0.744 nan 8.230 nan 0.000 0.404 258 Q N 3.072 123.121 119.800 0.416 0.000 2.331 258 Q HA 0.362 4.703 4.340 0.002 0.000 0.272 258 Q C -2.142 174.060 176.000 0.337 0.000 1.062 258 Q CA -0.638 55.395 55.803 0.384 0.000 0.806 258 Q CB 2.993 32.035 28.738 0.508 0.000 1.312 258 Q HN 0.591 nan 8.270 nan 0.000 0.431 259 Y N 1.799 122.211 120.300 0.188 0.000 2.429 259 Y HA 0.796 5.347 4.550 0.002 0.000 0.342 259 Y C -1.593 174.395 175.900 0.146 0.000 1.004 259 Y CA -0.523 57.672 58.100 0.159 0.000 1.075 259 Y CB 1.839 40.377 38.460 0.130 0.000 1.214 259 Y HN 0.674 nan 8.280 nan 0.000 0.455 260 A N 6.505 128.868 122.820 -0.762 0.000 2.475 260 A HA 0.728 5.049 4.320 0.002 0.000 0.301 260 A C -2.453 174.548 177.584 -0.971 0.000 1.059 260 A CA -0.804 50.852 52.037 -0.634 0.000 0.710 260 A CB 1.845 20.672 19.000 -0.288 0.000 1.288 260 A HN 0.759 nan 8.150 nan 0.000 0.408 261 L N 2.159 122.944 121.223 -0.730 0.000 2.439 261 L HA 0.629 4.970 4.340 0.002 0.000 0.270 261 L C -2.130 174.456 176.870 -0.474 0.000 0.972 261 L CA -0.364 54.186 54.840 -0.484 0.000 0.836 261 L CB 1.404 43.402 42.059 -0.101 0.000 1.255 261 L HN 0.781 nan 8.230 nan 0.000 0.404 262 Y N 2.953 123.219 120.300 -0.056 0.000 2.356 262 Y HA 0.301 4.852 4.550 0.002 0.000 0.334 262 Y C 0.008 175.832 175.900 -0.127 0.000 0.958 262 Y CA -0.877 57.175 58.100 -0.080 0.000 1.196 262 Y CB 1.155 39.594 38.460 -0.035 0.000 1.137 262 Y HN 0.503 nan 8.280 nan 0.000 0.485 263 D N 3.502 123.904 120.400 0.004 0.000 2.456 263 D HA 0.145 4.786 4.640 0.002 0.000 0.219 263 D C -0.734 175.489 176.300 -0.129 0.000 1.126 263 D CA -0.358 53.629 54.000 -0.021 0.000 0.890 263 D CB 0.509 41.359 40.800 0.084 0.000 1.025 263 D HN 0.539 nan 8.370 nan 0.000 0.511 264 Q N 3.887 123.608 119.800 -0.131 0.000 2.472 264 Q HA 0.113 4.454 4.340 0.002 0.000 0.227 264 Q C 1.147 177.095 176.000 -0.087 0.000 1.156 264 Q CA -0.541 55.161 55.803 -0.167 0.000 0.924 264 Q CB 1.165 29.842 28.738 -0.102 0.000 1.354 264 Q HN 0.156 nan 8.270 nan 0.000 0.525 265 K N 1.418 121.764 120.400 -0.089 0.000 2.032 265 K HA -0.206 4.115 4.320 0.002 0.000 0.209 265 K C 1.871 178.454 176.600 -0.028 0.000 1.048 265 K CA 1.467 57.727 56.287 -0.045 0.000 0.927 265 K CB -0.565 31.910 32.500 -0.041 0.000 0.712 265 K HN 0.587 nan 8.250 nan 0.000 0.441 266 A N 1.874 124.677 122.820 -0.029 0.000 1.958 266 A HA -0.180 4.141 4.320 0.002 0.000 0.221 266 A C 2.006 179.586 177.584 -0.006 0.000 1.178 266 A CA 2.053 54.083 52.037 -0.011 0.000 0.642 266 A CB -0.730 18.265 19.000 -0.007 0.000 0.816 266 A HN 0.525 nan 8.150 nan 0.000 0.453 267 I N -5.796 114.770 120.570 -0.007 0.000 4.009 267 I HA 0.237 4.408 4.170 0.002 0.000 0.331 267 I C -0.847 175.271 176.117 0.001 0.000 1.462 267 I CA -0.139 61.161 61.300 0.000 0.000 1.117 267 I CB 0.068 38.073 38.000 0.008 0.000 1.091 267 I HN -0.022 nan 8.210 nan 0.000 0.410 268 D N 2.452 122.849 120.400 -0.005 0.000 2.704 268 D HA -0.161 4.480 4.640 0.002 0.000 0.232 268 D C -0.244 176.058 176.300 0.004 0.000 1.183 268 D CA 0.994 54.993 54.000 -0.001 0.000 0.647 268 D CB -0.739 40.063 40.800 0.004 0.000 1.013 268 D HN 0.543 nan 8.370 nan 0.000 0.415 269 S N -0.300 115.400 115.700 -0.001 0.000 2.595 269 S HA 0.615 5.086 4.470 0.002 0.000 0.281 269 S C 0.096 174.692 174.600 -0.006 0.000 1.117 269 S CA -0.929 57.275 58.200 0.006 0.000 0.873 269 S CB 3.080 66.288 63.200 0.014 0.000 1.108 269 S HN 0.087 nan 8.310 nan 0.000 0.477 270 K N 0.570 120.964 120.400 -0.009 0.000 2.395 270 K HA 0.867 5.188 4.320 0.002 0.000 0.247 270 K C -1.221 175.333 176.600 -0.077 0.000 0.973 270 K CA -0.937 55.313 56.287 -0.062 0.000 0.828 270 K CB 2.132 34.568 32.500 -0.106 0.000 1.272 270 K HN 0.659 nan 8.250 nan 0.000 0.439 271 A N 1.754 124.495 122.820 -0.132 0.000 2.427 271 A HA 0.479 4.800 4.320 0.002 0.000 0.298 271 A C -1.520 175.943 177.584 -0.201 0.000 1.036 271 A CA -0.767 51.233 52.037 -0.061 0.000 0.701 271 A CB 0.843 19.909 19.000 0.110 0.000 1.250 271 A HN 0.678 nan 8.150 nan 0.000 0.412 272 H N 1.331 120.446 119.070 0.075 0.000 2.457 272 H HA 0.522 5.079 4.556 0.002 0.000 0.335 272 H C -0.770 174.565 175.328 0.011 0.000 1.115 272 H CA -0.157 55.916 56.048 0.042 0.000 1.219 272 H CB 1.965 31.837 29.762 0.182 0.000 1.471 272 H HN 0.769 nan 8.280 nan 0.000 0.491 273 Q N 3.095 122.909 119.800 0.024 0.000 2.323 273 Q HA 0.477 4.818 4.340 0.002 0.000 0.271 273 Q C -1.498 174.569 176.000 0.112 0.000 1.048 273 Q CA -0.715 55.128 55.803 0.067 0.000 0.792 273 Q CB 1.837 30.648 28.738 0.121 0.000 1.280 273 Q HN 0.627 nan 8.270 nan 0.000 0.441 274 I N 2.627 123.332 120.570 0.224 0.000 2.478 274 I HA 0.377 4.548 4.170 0.002 0.000 0.287 274 I C -0.851 175.379 176.117 0.187 0.000 1.042 274 I CA -0.593 60.874 61.300 0.278 0.000 1.067 274 I CB 2.446 40.666 38.000 0.366 0.000 1.233 274 I HN 0.497 nan 8.210 nan 0.000 0.431 275 T N 6.669 121.298 114.554 0.124 0.000 2.824 275 T HA 0.596 4.947 4.350 0.002 0.000 0.282 275 T C -0.845 173.943 174.700 0.147 0.000 0.993 275 T CA -0.457 61.630 62.100 -0.022 0.000 0.967 275 T CB 1.951 70.529 68.868 -0.484 0.000 0.960 275 T HN 0.267 nan 8.240 nan 0.000 0.441 276 L N 2.719 124.053 121.223 0.185 0.000 2.362 276 L HA 0.912 5.253 4.340 0.002 0.000 0.275 276 L C -0.202 176.891 176.870 0.372 0.000 0.998 276 L CA 0.023 55.044 54.840 0.301 0.000 0.820 276 L CB 1.475 43.662 42.059 0.214 0.000 1.270 276 L HN 0.810 nan 8.230 nan 0.000 0.415 277 G N 2.672 111.768 108.800 0.493 0.000 2.690 277 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 277 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 277 G C -2.529 172.608 174.900 0.394 0.000 1.399 277 G CA -0.437 44.955 45.100 0.487 0.000 0.890 277 G HN 0.554 nan 8.290 nan 0.000 0.485 278 Y N 0.875 121.314 120.300 0.231 0.000 2.406 278 Y HA 0.644 5.195 4.550 0.001 0.000 0.340 278 Y C -1.101 174.920 175.900 0.203 0.000 0.975 278 Y CA -1.039 57.166 58.100 0.176 0.000 1.056 278 Y CB 2.361 40.914 38.460 0.155 0.000 1.210 278 Y HN 0.448 nan 8.280 nan 0.000 0.448 279 V N 6.453 126.023 119.914 -0.574 0.000 2.444 279 V HA 0.278 4.399 4.120 0.002 0.000 0.294 279 V C -0.930 174.795 176.094 -0.615 0.000 1.022 279 V CA -0.714 61.368 62.300 -0.363 0.000 0.850 279 V CB 1.292 33.000 31.823 -0.191 0.000 0.992 279 V HN 0.779 nan 8.190 nan 0.000 0.426 280 H N 4.489 123.335 119.070 -0.372 0.000 2.638 280 H HA 0.450 5.007 4.556 0.002 0.000 0.317 280 H C -0.650 174.650 175.328 -0.047 0.000 1.006 280 H CA -0.605 55.328 56.048 -0.191 0.000 1.222 280 H CB 1.127 30.919 29.762 0.050 0.000 1.419 280 H HN 0.701 nan 8.280 nan 0.000 0.489 281 N N 5.864 124.453 118.700 -0.184 0.000 2.408 281 N HA 0.126 4.867 4.740 0.002 0.000 0.257 281 N C 1.235 176.751 175.510 0.011 0.000 1.064 281 N CA -0.383 52.637 53.050 -0.050 0.000 0.952 281 N CB 1.677 40.110 38.487 -0.090 0.000 1.093 281 N HN 0.507 nan 8.380 nan 0.000 0.490 282 L N 0.416 121.709 121.223 0.118 0.000 2.341 282 L HA 0.115 4.456 4.340 0.002 0.000 0.214 282 L C 0.643 177.556 176.870 0.072 0.000 1.115 282 L CA 0.408 55.326 54.840 0.129 0.000 0.820 282 L CB -0.290 41.854 42.059 0.142 0.000 0.944 282 L HN 0.683 nan 8.230 nan 0.000 0.452 283 S N -1.808 113.924 115.700 0.053 0.000 2.703 283 S HA 0.186 4.657 4.470 0.002 0.000 0.273 283 S C 0.252 174.858 174.600 0.011 0.000 1.178 283 S CA -0.682 57.538 58.200 0.034 0.000 0.838 283 S CB 1.267 64.499 63.200 0.055 0.000 1.178 283 S HN 0.141 nan 8.310 nan 0.000 0.494 284 K N 0.293 120.692 120.400 -0.002 0.000 2.283 284 K HA 0.104 4.425 4.320 0.002 0.000 0.202 284 K C 1.731 178.311 176.600 -0.032 0.000 1.048 284 K CA 0.694 56.966 56.287 -0.025 0.000 0.948 284 K CB -0.165 32.317 32.500 -0.030 0.000 0.742 284 K HN 0.483 nan 8.250 nan 0.000 0.458 285 R N 0.535 121.025 120.500 -0.016 0.000 2.146 285 R HA 0.114 4.455 4.340 0.002 0.000 0.206 285 R C 0.154 176.439 176.300 -0.026 0.000 1.049 285 R CA 0.577 56.642 56.100 -0.059 0.000 1.029 285 R CB 0.552 30.806 30.300 -0.077 0.000 0.949 285 R HN 0.033 nan 8.270 nan 0.000 0.471 286 T N 0.807 115.412 114.554 0.086 0.000 2.794 286 T HA 0.678 5.029 4.350 0.002 0.000 0.280 286 T C -0.790 173.987 174.700 0.129 0.000 0.987 286 T CA -0.565 61.637 62.100 0.170 0.000 0.993 286 T CB 1.856 70.876 68.868 0.252 0.000 0.939 286 T HN 0.197 nan 8.240 nan 0.000 0.449 287 A N 2.775 125.684 122.820 0.149 0.000 2.539 287 A HA 0.820 5.141 4.320 0.002 0.000 0.296 287 A C -1.707 176.005 177.584 0.214 0.000 1.073 287 A CA -0.695 51.433 52.037 0.152 0.000 0.700 287 A CB 1.110 20.169 19.000 0.098 0.000 1.296 287 A HN 0.602 nan 8.150 nan 0.000 0.405 288 L N 1.733 123.082 121.223 0.210 0.000 2.325 288 L HA 0.759 5.100 4.340 0.002 0.000 0.278 288 L C -0.462 176.547 176.870 0.232 0.000 1.023 288 L CA -0.261 54.681 54.840 0.171 0.000 0.811 288 L CB 1.089 43.211 42.059 0.106 0.000 1.249 288 L HN 0.757 nan 8.230 nan 0.000 0.431 289 Y N -0.057 120.303 120.300 0.099 0.000 2.615 289 Y HA 0.930 5.481 4.550 0.001 0.000 0.341 289 Y C -0.312 175.677 175.900 0.149 0.000 1.089 289 Y CA -1.507 56.658 58.100 0.108 0.000 1.049 289 Y CB 1.826 40.337 38.460 0.085 0.000 1.296 289 Y HN 0.616 nan 8.280 nan 0.000 0.470 290 G N 1.193 110.188 108.800 0.325 0.000 2.701 290 G HA2 0.548 4.509 3.960 0.002 0.000 0.300 290 G HA3 0.548 4.509 3.960 0.002 0.000 0.300 290 G C -2.236 172.876 174.900 0.355 0.000 1.410 290 G CA -1.275 43.970 45.100 0.242 0.000 1.014 290 G HN 0.787 nan 8.290 nan 0.000 0.509 291 N N 0.221 119.106 118.700 0.308 0.000 2.296 291 N HA 0.551 5.292 4.740 0.002 0.000 0.294 291 N C -1.516 174.109 175.510 0.192 0.000 1.033 291 N CA -0.655 52.564 53.050 0.281 0.000 0.839 291 N CB 2.850 41.500 38.487 0.272 0.000 1.395 291 N HN 0.376 nan 8.380 nan 0.000 0.479 292 L N 2.507 123.831 121.223 0.168 0.000 2.372 292 L HA 0.827 5.168 4.340 0.002 0.000 0.274 292 L C -1.286 175.660 176.870 0.127 0.000 0.988 292 L CA -0.473 54.456 54.840 0.148 0.000 0.833 292 L CB 1.108 43.254 42.059 0.145 0.000 1.236 292 L HN 0.642 nan 8.230 nan 0.000 0.410 293 A N 4.293 127.193 122.820 0.134 0.000 2.401 293 A HA 0.829 5.150 4.320 0.002 0.000 0.310 293 A C -1.769 175.956 177.584 0.236 0.000 1.075 293 A CA -0.446 51.669 52.037 0.131 0.000 0.746 293 A CB 1.224 20.250 19.000 0.043 0.000 1.277 293 A HN 0.625 nan 8.150 nan 0.000 0.425 294 F N 1.795 121.791 119.950 0.076 0.000 2.547 294 F HA 0.719 5.247 4.527 0.002 0.000 0.316 294 F C -1.615 174.246 175.800 0.103 0.000 1.121 294 F CA -1.313 56.741 58.000 0.091 0.000 0.911 294 F CB 1.959 41.018 39.000 0.099 0.000 1.179 294 F HN 0.488 nan 8.300 nan 0.000 0.443 295 L N 6.329 127.161 121.223 -0.651 0.000 2.406 295 L HA 0.516 4.857 4.340 0.002 0.000 0.272 295 L C -1.413 175.055 176.870 -0.670 0.000 0.980 295 L CA -0.515 54.045 54.840 -0.466 0.000 0.831 295 L CB 1.653 43.602 42.059 -0.183 0.000 1.253 295 L HN 0.687 nan 8.230 nan 0.000 0.406 296 K N 3.982 124.130 120.400 -0.420 0.000 2.389 296 K HA 0.464 4.785 4.320 0.002 0.000 0.261 296 K C -0.852 175.742 176.600 -0.010 0.000 1.014 296 K CA -0.380 55.782 56.287 -0.209 0.000 0.920 296 K CB 0.538 33.037 32.500 -0.002 0.000 1.149 296 K HN 0.725 nan 8.250 nan 0.000 0.444 297 N N 2.848 121.536 118.700 -0.019 0.000 2.472 297 N HA 0.135 4.877 4.740 0.002 0.000 0.277 297 N C -1.124 174.415 175.510 0.049 0.000 1.081 297 N CA -0.413 52.647 53.050 0.016 0.000 0.973 297 N CB 0.965 39.454 38.487 0.003 0.000 1.105 297 N HN 0.231 nan 8.380 nan 0.000 0.470 298 K N 2.015 122.448 120.400 0.056 0.000 2.138 298 K HA 0.273 4.594 4.320 0.002 0.000 0.263 298 K C 0.133 176.760 176.600 0.044 0.000 0.965 298 K CA -0.333 55.995 56.287 0.068 0.000 0.868 298 K CB 0.715 33.265 32.500 0.084 0.000 1.083 298 K HN 0.535 nan 8.250 nan 0.000 0.443 299 D N 0.990 121.416 120.400 0.043 0.000 4.049 299 D HA -0.354 4.287 4.640 0.002 0.000 0.154 299 D C 0.595 176.911 176.300 0.025 0.000 0.764 299 D CA 2.345 56.364 54.000 0.032 0.000 1.058 299 D CB -0.791 40.026 40.800 0.029 0.000 0.472 299 D HN 0.557 nan 8.370 nan 0.000 0.449 300 A N 0.571 123.403 122.820 0.021 0.000 2.251 300 A HA 0.206 4.527 4.320 0.002 0.000 0.209 300 A C 1.055 178.650 177.584 0.019 0.000 1.187 300 A CA 1.068 53.115 52.037 0.017 0.000 0.823 300 A CB 0.181 19.189 19.000 0.014 0.000 0.846 300 A HN 0.290 nan 8.150 nan 0.000 0.486 301 S N 0.479 116.192 115.700 0.023 0.000 2.549 301 S HA 0.262 4.733 4.470 0.002 0.000 0.286 301 S C 1.140 175.750 174.600 0.017 0.000 1.314 301 S CA 0.720 58.936 58.200 0.027 0.000 1.062 301 S CB 0.334 63.553 63.200 0.031 0.000 0.865 301 S HN 0.691 nan 8.310 nan 0.000 0.498 302 T N 2.868 117.429 114.554 0.012 0.000 3.275 302 T HA 0.319 4.670 4.350 0.002 0.000 0.298 302 T C -0.016 174.672 174.700 -0.020 0.000 0.988 302 T CA -0.527 61.572 62.100 -0.001 0.000 0.936 302 T CB -0.257 68.610 68.868 -0.002 0.000 1.159 302 T HN 0.338 nan 8.240 nan 0.000 0.519 303 L N 2.332 123.537 121.223 -0.030 0.000 2.506 303 L HA 0.577 4.918 4.340 0.002 0.000 0.281 303 L C 1.056 177.888 176.870 -0.065 0.000 1.228 303 L CA 0.890 55.683 54.840 -0.077 0.000 0.850 303 L CB 0.037 42.036 42.059 -0.100 0.000 1.110 303 L HN 0.516 nan 8.230 nan 0.000 0.496 304 G N 1.779 110.529 108.800 -0.084 0.000 2.605 304 G HA2 0.594 4.555 3.960 0.002 0.000 0.296 304 G HA3 0.594 4.555 3.960 0.002 0.000 0.296 304 G C -1.386 173.479 174.900 -0.059 0.000 1.304 304 G CA -0.776 44.301 45.100 -0.037 0.000 0.941 304 G HN 0.275 nan 8.290 nan 0.000 0.475 305 L N 0.702 121.916 121.223 -0.014 0.000 2.439 305 L HA 0.260 4.601 4.340 0.002 0.000 0.269 305 L C 0.515 177.373 176.870 -0.021 0.000 1.179 305 L CA -0.173 54.659 54.840 -0.013 0.000 0.828 305 L CB 1.117 43.189 42.059 0.022 0.000 1.106 305 L HN 0.378 nan 8.230 nan 0.000 0.467 306 Q N 2.903 122.685 119.800 -0.030 0.000 2.810 306 Q HA 0.341 4.682 4.340 0.002 0.000 0.236 306 Q C -0.260 175.748 176.000 0.014 0.000 1.278 306 Q CA -0.192 55.590 55.803 -0.035 0.000 1.065 306 Q CB 0.542 29.253 28.738 -0.045 0.000 1.364 306 Q HN 0.586 nan 8.270 nan 0.000 0.570 307 A N 2.594 125.436 122.820 0.037 0.000 2.923 307 A HA 0.143 4.464 4.320 0.002 0.000 0.306 307 A C 0.454 178.081 177.584 0.072 0.000 1.542 307 A CA -0.377 51.708 52.037 0.081 0.000 1.225 307 A CB -0.157 18.910 19.000 0.112 0.000 1.147 307 A HN 0.401 nan 8.150 nan 0.000 0.542 308 K N 1.301 121.743 120.400 0.071 0.000 2.453 308 K HA 0.248 4.569 4.320 0.002 0.000 0.280 308 K C 1.281 177.949 176.600 0.113 0.000 1.045 308 K CA 1.342 57.679 56.287 0.084 0.000 1.059 308 K CB -0.064 32.500 32.500 0.106 0.000 0.901 308 K HN 1.250 nan 8.250 nan 0.000 0.475 309 G N 2.012 110.871 108.800 0.097 0.000 2.213 309 G HA2 -0.251 3.710 3.960 0.002 0.000 0.236 309 G HA3 -0.251 3.710 3.960 0.002 0.000 0.236 309 G C 0.443 175.390 174.900 0.080 0.000 0.991 309 G CA 0.182 45.343 45.100 0.101 0.000 0.629 309 G HN 0.484 nan 8.290 nan 0.000 0.517 310 V N -1.811 118.156 119.914 0.088 0.000 3.054 310 V HA 0.607 4.728 4.120 0.002 0.000 0.227 310 V C 0.161 176.351 176.094 0.160 0.000 1.252 310 V CA 1.448 63.809 62.300 0.102 0.000 1.279 310 V CB 0.693 32.587 31.823 0.118 0.000 1.118 310 V HN 0.686 nan 8.190 nan 0.000 0.504 311 Y N -0.615 119.678 120.300 -0.011 0.000 2.314 311 Y HA 0.648 5.199 4.550 0.002 0.000 0.317 311 Y C -0.485 175.397 175.900 -0.030 0.000 1.234 311 Y CA -0.180 57.901 58.100 -0.032 0.000 1.111 311 Y CB 1.555 39.984 38.460 -0.052 0.000 1.283 311 Y HN 0.010 nan 8.280 nan 0.000 0.418 312 A N 3.934 126.400 122.820 -0.591 0.000 2.568 312 A HA 0.620 4.941 4.320 0.002 0.000 0.287 312 A C 0.417 177.655 177.584 -0.577 0.000 0.967 312 A CA 0.210 51.999 52.037 -0.413 0.000 1.004 312 A CB -0.380 18.491 19.000 -0.216 0.000 1.233 312 A HN 0.997 nan 8.150 nan 0.000 0.513 313 G N -0.630 107.465 108.800 -1.175 0.000 2.537 313 G HA2 0.522 4.483 3.960 0.002 0.000 0.297 313 G HA3 0.522 4.483 3.960 0.002 0.000 0.297 313 G C 0.518 175.270 174.900 -0.247 0.000 1.310 313 G CA 0.033 44.717 45.100 -0.694 0.000 1.027 313 G HN 0.633 nan 8.290 nan 0.000 0.505 314 G N -2.217 106.546 108.800 -0.063 0.000 2.543 314 G HA2 0.497 4.458 3.960 0.002 0.000 0.290 314 G HA3 0.497 4.458 3.960 0.002 0.000 0.290 314 G C -0.767 174.204 174.900 0.118 0.000 1.310 314 G CA -0.037 45.070 45.100 0.012 0.000 1.025 314 G HN 0.943 nan 8.290 nan 0.000 0.502 315 V N -1.584 118.364 119.914 0.057 0.000 3.164 315 V HA 0.485 4.606 4.120 0.002 0.000 0.313 315 V C -0.428 175.679 176.094 0.021 0.000 1.188 315 V CA -0.847 61.480 62.300 0.045 0.000 1.058 315 V CB 2.096 33.933 31.823 0.024 0.000 1.110 315 V HN 0.834 nan 8.190 nan 0.000 0.453 316 Q N 1.798 121.605 119.800 0.011 0.000 2.352 316 Q HA 0.530 4.871 4.340 0.002 0.000 0.260 316 Q C 0.227 176.232 176.000 0.010 0.000 0.976 316 Q CA 0.302 56.110 55.803 0.009 0.000 0.881 316 Q CB 1.071 29.812 28.738 0.006 0.000 1.235 316 Q HN 0.995 nan 8.270 nan 0.000 0.419 317 A N 1.840 124.666 122.820 0.010 0.000 2.603 317 A HA 0.269 4.590 4.320 0.002 0.000 0.235 317 A C 1.339 178.933 177.584 0.017 0.000 1.035 317 A CA 0.801 52.846 52.037 0.013 0.000 0.755 317 A CB -0.730 18.277 19.000 0.013 0.000 0.954 317 A HN 1.086 nan 8.150 nan 0.000 0.511 318 G N 1.088 109.900 108.800 0.021 0.000 2.189 318 G HA2 -0.229 3.732 3.960 0.002 0.000 0.267 318 G HA3 -0.229 3.732 3.960 0.002 0.000 0.267 318 G C 0.184 175.101 174.900 0.029 0.000 0.975 318 G CA 0.616 45.734 45.100 0.029 0.000 0.644 318 G HN 0.877 nan 8.290 nan 0.000 0.537 319 E N 0.760 120.971 120.200 0.018 0.000 2.366 319 E HA 0.509 4.860 4.350 0.002 0.000 0.266 319 E C 0.225 176.824 176.600 -0.002 0.000 1.051 319 E CA 0.032 56.443 56.400 0.017 0.000 0.884 319 E CB 1.274 30.981 29.700 0.011 0.000 1.006 319 E HN 0.213 nan 8.360 nan 0.000 0.417 320 S N 1.508 117.215 115.700 0.012 0.000 2.617 320 S HA 0.323 4.794 4.470 0.002 0.000 0.283 320 S C -0.207 174.372 174.600 -0.034 0.000 1.189 320 S CA -0.597 57.572 58.200 -0.051 0.000 1.036 320 S CB 1.423 64.676 63.200 0.089 0.000 1.014 320 S HN 0.375 nan 8.310 nan 0.000 0.522 321 Q N 0.828 120.549 119.800 -0.131 0.000 2.331 321 Q HA 0.507 4.848 4.340 0.002 0.000 0.272 321 Q C -1.488 174.540 176.000 0.046 0.000 1.062 321 Q CA -0.441 55.347 55.803 -0.024 0.000 0.806 321 Q CB 2.094 30.810 28.738 -0.037 0.000 1.312 321 Q HN 0.612 nan 8.270 nan 0.000 0.431 322 T N 1.346 115.995 114.554 0.158 0.000 2.841 322 T HA 0.853 5.204 4.350 0.002 0.000 0.283 322 T C -0.834 173.971 174.700 0.175 0.000 1.000 322 T CA -0.247 62.008 62.100 0.258 0.000 0.977 322 T CB 1.235 70.302 68.868 0.333 0.000 0.979 322 T HN 0.693 nan 8.240 nan 0.000 0.446 323 G N 2.138 111.049 108.800 0.186 0.000 2.612 323 G HA2 0.674 4.636 3.960 0.002 0.000 0.298 323 G HA3 0.674 4.636 3.960 0.002 0.000 0.298 323 G C -1.643 173.385 174.900 0.213 0.000 1.336 323 G CA -0.556 44.649 45.100 0.175 0.000 0.953 323 G HN 0.818 nan 8.290 nan 0.000 0.482 324 V N 0.177 120.244 119.914 0.255 0.000 2.876 324 V HA 0.692 4.813 4.120 0.002 0.000 0.312 324 V C -0.454 175.757 176.094 0.195 0.000 1.085 324 V CA -0.763 61.665 62.300 0.214 0.000 0.945 324 V CB 1.973 33.916 31.823 0.199 0.000 1.017 324 V HN 0.808 nan 8.190 nan 0.000 0.428 325 Q N 1.885 121.787 119.800 0.170 0.000 2.263 325 Q HA 0.707 5.048 4.340 0.002 0.000 0.262 325 Q C -2.106 173.947 176.000 0.088 0.000 0.984 325 Q CA -0.293 55.611 55.803 0.168 0.000 0.813 325 Q CB 2.493 31.374 28.738 0.239 0.000 1.299 325 Q HN 0.629 nan 8.270 nan 0.000 0.428 326 V N 2.551 122.447 119.914 -0.030 0.000 2.525 326 V HA 0.943 5.064 4.120 0.002 0.000 0.299 326 V C 0.091 175.971 176.094 -0.356 0.000 1.034 326 V CA -0.221 61.955 62.300 -0.207 0.000 0.863 326 V CB 1.583 33.353 31.823 -0.088 0.000 0.999 326 V HN 0.868 nan 8.190 nan 0.000 0.423 327 G N 4.055 112.360 108.800 -0.825 0.000 2.634 327 G HA2 0.746 4.707 3.960 0.002 0.000 0.309 327 G HA3 0.746 4.707 3.960 0.002 0.000 0.309 327 G C -1.805 172.847 174.900 -0.413 0.000 1.299 327 G CA -0.620 44.151 45.100 -0.549 0.000 0.798 327 G HN 0.534 nan 8.290 nan 0.000 0.490 328 I N 0.607 121.185 120.570 0.014 0.000 2.465 328 I HA 0.543 4.715 4.170 0.002 0.000 0.291 328 I C -0.232 176.086 176.117 0.335 0.000 1.014 328 I CA -0.891 60.517 61.300 0.181 0.000 1.093 328 I CB 2.193 40.262 38.000 0.115 0.000 1.267 328 I HN 0.255 nan 8.210 nan 0.000 0.431 329 R N 5.796 126.502 120.500 0.343 0.000 2.393 329 R HA 0.380 4.721 4.340 0.002 0.000 0.315 329 R C -1.583 174.851 176.300 0.223 0.000 0.952 329 R CA -0.452 55.797 56.100 0.249 0.000 0.842 329 R CB 1.192 31.575 30.300 0.138 0.000 1.163 329 R HN 0.730 nan 8.270 nan 0.000 0.450 330 H N 2.852 121.998 119.070 0.127 0.000 2.589 330 H HA 0.518 5.075 4.556 0.002 0.000 0.335 330 H C -1.542 173.878 175.328 0.153 0.000 1.019 330 H CA -0.316 55.812 56.048 0.134 0.000 1.213 330 H CB 1.789 31.638 29.762 0.144 0.000 1.472 330 H HN 0.739 nan 8.280 nan 0.000 0.508 331 A N 4.965 127.549 122.820 -0.393 0.000 2.312 331 A HA 0.629 4.950 4.320 0.002 0.000 0.328 331 A C -1.146 176.243 177.584 -0.325 0.000 1.158 331 A CA -0.506 51.355 52.037 -0.294 0.000 0.821 331 A CB 0.504 19.386 19.000 -0.196 0.000 1.170 331 A HN 0.632 nan 8.150 nan 0.000 0.490 332 F N 0.000 119.851 119.950 -0.165 0.000 2.286 332 F HA 0.000 4.528 4.527 0.002 0.000 0.279 332 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 332 F CB 0.000 39.011 39.000 0.018 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574