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 3kpf_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPRVIVVGAG MSGISAAKRL SEAGITDLLI LEATDHIGGR MHKTNFAGIN DATA SEQUENCE VELGANWVEG VNGGKMNPIW PIVNSTLKLR NFRSDFDYLA QNVYKEDGGV DATA SEQUENCE YDEDYVQKRI ELADSVEEMG EKLSATLHAS GRDDMSILAM QRLNEHQPNG DATA SEQUENCE PATPVDMVVD YYKFDYEFAE PPRVTSLQNT VPLATFSDFG DDVYFVADQR DATA SEQUENCE GYEAVVYYLA GQYLKTDDKS GKIVDPRLQL NKVVREIKYS PGGVTVKTED DATA SEQUENCE NSVYSADYVM VSASLGVLQS DLIQFKPKLP TWKVRAIYQF DMAVYTMIFL DATA SEQUENCE KFPRKFWPEG KGREFFLYAS SRRGYYGVWQ EFEKQYPDAN VLLVTVTDEE DATA SEQUENCE SRRIEQQSDE QTKAEIMQVL RKMFPGKDVP DATDILVPRW WSDRFYKGTF DATA SEQUENCE SNWPVGVNRY EYDQLRAPVG RVYFTGEHTS EHYNGYVHGA YLSGIDSAEI DATA SEQUENCE LINCAQKKMC KYHV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 4 G C 0.000 174.916 174.900 0.027 0.000 0.946 4 G CA 0.000 45.117 45.100 0.028 0.000 0.502 5 P HA 0.265 nan 4.420 nan 0.000 0.273 5 P C 0.537 177.855 177.300 0.029 0.000 1.250 5 P CA -0.308 62.809 63.100 0.029 0.000 0.793 5 P CB 1.412 33.128 31.700 0.026 0.000 1.011 6 R N -0.271 120.249 120.500 0.032 0.000 2.070 6 R HA 0.016 4.359 4.340 0.004 0.000 0.233 6 R C 0.266 176.620 176.300 0.090 0.000 1.137 6 R CA 1.211 57.348 56.100 0.062 0.000 0.945 6 R CB -0.370 29.959 30.300 0.048 0.000 0.845 6 R HN 0.311 nan 8.270 nan 0.000 0.430 7 V N 1.037 120.975 119.914 0.040 0.000 2.656 7 V HA 0.341 4.464 4.120 0.004 0.000 0.307 7 V C -0.437 175.649 176.094 -0.014 0.000 1.051 7 V CA -0.761 61.553 62.300 0.024 0.000 0.893 7 V CB 2.250 34.050 31.823 -0.037 0.000 0.999 7 V HN 0.099 nan 8.190 nan 0.000 0.426 8 I N 3.846 124.400 120.570 -0.025 0.000 2.359 8 I HA 0.430 4.602 4.170 0.004 0.000 0.294 8 I C -0.520 175.546 176.117 -0.085 0.000 0.987 8 I CA -0.715 60.542 61.300 -0.073 0.000 1.225 8 I CB 1.944 39.888 38.000 -0.094 0.000 1.366 8 I HN 0.310 nan 8.210 nan 0.000 0.466 9 V N 7.442 127.297 119.914 -0.099 0.000 2.333 9 V HA 0.218 4.341 4.120 0.004 0.000 0.274 9 V C 0.143 176.167 176.094 -0.117 0.000 1.028 9 V CA -0.732 61.510 62.300 -0.096 0.000 0.851 9 V CB 1.332 33.109 31.823 -0.077 0.000 1.000 9 V HN 0.366 nan 8.190 nan 0.000 0.456 10 V N 5.133 124.977 119.914 -0.116 0.000 2.427 10 V HA 0.700 4.823 4.120 0.004 0.000 0.268 10 V C 0.869 176.897 176.094 -0.110 0.000 1.046 10 V CA 0.800 63.022 62.300 -0.130 0.000 0.970 10 V CB 0.330 32.080 31.823 -0.122 0.000 1.001 10 V HN 1.298 nan 8.190 nan 0.000 0.476 11 G N 4.259 112.976 108.800 -0.137 0.000 2.785 11 G HA2 0.295 4.257 3.960 0.004 0.000 0.686 11 G HA3 0.295 4.257 3.960 0.004 0.000 0.686 11 G C -0.237 174.606 174.900 -0.094 0.000 1.155 11 G CA -0.263 44.761 45.100 -0.127 0.000 0.760 11 G HN 1.675 nan 8.290 nan 0.000 0.624 12 A N 1.539 124.300 122.820 -0.099 0.000 2.956 12 A HA 0.820 5.143 4.320 0.004 0.000 0.294 12 A C 1.180 178.732 177.584 -0.053 0.000 0.993 12 A CA 1.052 53.042 52.037 -0.078 0.000 1.032 12 A CB -0.100 18.835 19.000 -0.109 0.000 1.129 12 A HN 2.210 nan 8.150 nan 0.000 0.505 13 G N -0.774 108.023 108.800 -0.006 0.000 2.504 13 G HA2 0.372 4.335 3.960 0.004 0.000 0.257 13 G HA3 0.372 4.335 3.960 0.004 0.000 0.257 13 G C 0.976 175.895 174.900 0.031 0.000 1.451 13 G CA 0.219 45.342 45.100 0.038 0.000 1.059 13 G HN 0.313 nan 8.290 nan 0.000 0.550 14 M N 0.588 120.218 119.600 0.050 0.000 2.082 14 M HA -0.145 4.338 4.480 0.004 0.000 0.258 14 M C 2.664 179.008 176.300 0.073 0.000 1.069 14 M CA 2.744 58.087 55.300 0.071 0.000 1.102 14 M CB -0.724 31.919 32.600 0.072 0.000 1.336 14 M HN 0.550 nan 8.290 nan 0.000 0.404 15 S N -0.924 114.804 115.700 0.046 0.000 2.387 15 S HA 0.053 4.525 4.470 0.004 0.000 0.226 15 S C 2.175 176.767 174.600 -0.014 0.000 1.026 15 S CA 0.887 59.092 58.200 0.008 0.000 0.972 15 S CB -1.587 61.611 63.200 -0.002 0.000 0.814 15 S HN 0.581 nan 8.310 nan 0.000 0.477 16 G N 2.630 111.429 108.800 -0.002 0.000 2.459 16 G HA2 -0.097 3.866 3.960 0.004 0.000 0.217 16 G HA3 -0.097 3.866 3.960 0.004 0.000 0.217 16 G C 1.406 176.309 174.900 0.004 0.000 1.183 16 G CA 1.102 46.192 45.100 -0.016 0.000 0.776 16 G HN 0.470 nan 8.290 nan 0.000 0.552 17 I N 1.171 121.764 120.570 0.037 0.000 2.226 17 I HA -0.124 4.048 4.170 0.004 0.000 0.245 17 I C 2.908 179.079 176.117 0.089 0.000 1.100 17 I CA 1.489 62.858 61.300 0.115 0.000 1.374 17 I CB -1.164 36.893 38.000 0.095 0.000 1.057 17 I HN 0.227 nan 8.210 nan 0.000 0.413 18 S N 0.402 116.119 115.700 0.028 0.000 2.368 18 S HA -0.103 4.370 4.470 0.004 0.000 0.224 18 S C 2.247 176.747 174.600 -0.166 0.000 1.029 18 S CA 1.372 59.529 58.200 -0.071 0.000 0.988 18 S CB -0.140 62.975 63.200 -0.143 0.000 0.838 18 S HN 0.480 nan 8.310 nan 0.000 0.462 19 A N 1.466 124.206 122.820 -0.134 0.000 1.883 19 A HA 0.088 4.410 4.320 0.004 0.000 0.217 19 A C 2.448 179.916 177.584 -0.193 0.000 1.186 19 A CA 2.035 53.979 52.037 -0.155 0.000 0.624 19 A CB -1.435 17.494 19.000 -0.119 0.000 0.822 19 A HN 0.721 nan 8.150 nan 0.000 0.444 20 A N -0.365 122.357 122.820 -0.164 0.000 1.933 20 A HA -0.177 4.146 4.320 0.004 0.000 0.218 20 A C 2.108 179.325 177.584 -0.611 0.000 1.175 20 A CA 2.156 54.071 52.037 -0.204 0.000 0.628 20 A CB -0.474 18.553 19.000 0.044 0.000 0.814 20 A HN 0.590 nan 8.150 nan 0.000 0.444 21 K N -0.668 119.195 120.400 -0.895 0.000 2.032 21 K HA -0.231 4.091 4.320 0.004 0.000 0.209 21 K C 2.291 178.545 176.600 -0.577 0.000 1.048 21 K CA 1.851 57.417 56.287 -1.202 0.000 0.927 21 K CB -0.154 31.983 32.500 -0.605 0.000 0.712 21 K HN 0.280 nan 8.250 nan 0.000 0.441 22 R N 0.850 121.132 120.500 -0.363 0.000 2.075 22 R HA 0.005 4.348 4.340 0.004 0.000 0.232 22 R C 2.110 178.281 176.300 -0.214 0.000 1.126 22 R CA 1.352 57.308 56.100 -0.239 0.000 0.963 22 R CB -0.591 29.588 30.300 -0.202 0.000 0.858 22 R HN 0.279 nan 8.270 nan 0.000 0.435 23 L N -0.212 120.873 121.223 -0.230 0.000 2.012 23 L HA -0.207 4.136 4.340 0.004 0.000 0.210 23 L C 2.493 179.263 176.870 -0.167 0.000 1.073 23 L CA 1.858 56.584 54.840 -0.189 0.000 0.748 23 L CB -0.718 41.233 42.059 -0.179 0.000 0.891 23 L HN 0.337 nan 8.230 nan 0.000 0.431 24 S N -0.104 115.466 115.700 -0.215 0.000 2.353 24 S HA -0.261 4.212 4.470 0.004 0.000 0.222 24 S C 1.834 176.364 174.600 -0.118 0.000 1.035 24 S CA 1.851 59.959 58.200 -0.154 0.000 1.025 24 S CB -0.168 62.909 63.200 -0.204 0.000 0.902 24 S HN 0.415 nan 8.310 nan 0.000 0.440 25 E N 0.575 120.686 120.200 -0.149 0.000 2.130 25 E HA -0.113 4.240 4.350 0.004 0.000 0.196 25 E C 2.029 178.583 176.600 -0.076 0.000 0.998 25 E CA 1.192 57.535 56.400 -0.096 0.000 0.806 25 E CB -0.296 29.344 29.700 -0.100 0.000 0.738 25 E HN 0.643 nan 8.360 nan 0.000 0.459 26 A N -0.558 122.208 122.820 -0.091 0.000 2.235 26 A HA 0.232 4.555 4.320 0.004 0.000 0.208 26 A C 1.774 179.321 177.584 -0.062 0.000 1.172 26 A CA 0.979 52.971 52.037 -0.076 0.000 0.786 26 A CB -0.298 18.645 19.000 -0.094 0.000 0.804 26 A HN 0.375 nan 8.150 nan 0.000 0.479 27 G N -0.704 108.062 108.800 -0.057 0.000 2.213 27 G HA2 -0.216 3.747 3.960 0.004 0.000 0.236 27 G HA3 -0.216 3.747 3.960 0.004 0.000 0.236 27 G C 0.301 175.176 174.900 -0.042 0.000 0.991 27 G CA 0.086 45.161 45.100 -0.041 0.000 0.629 27 G HN 0.537 nan 8.290 nan 0.000 0.517 28 I N 3.412 123.945 120.570 -0.061 0.000 2.366 28 I HA 0.149 4.322 4.170 0.004 0.000 0.302 28 I C 1.937 178.024 176.117 -0.049 0.000 1.194 28 I CA 0.974 62.239 61.300 -0.058 0.000 1.667 28 I CB -0.013 37.934 38.000 -0.088 0.000 1.501 28 I HN 0.317 nan 8.210 nan 0.000 0.776 29 T N -1.340 113.199 114.554 -0.024 0.000 3.081 29 T HA -0.029 4.324 4.350 0.004 0.000 0.250 29 T C 0.895 175.599 174.700 0.007 0.000 1.100 29 T CA -0.112 61.987 62.100 -0.002 0.000 1.038 29 T CB -0.130 68.745 68.868 0.012 0.000 0.962 29 T HN 0.314 nan 8.240 nan 0.000 0.516 30 D N 1.809 122.210 120.400 0.000 0.000 2.671 30 D HA 0.242 4.884 4.640 0.004 0.000 0.228 30 D C -0.297 176.006 176.300 0.004 0.000 1.102 30 D CA -0.200 53.804 54.000 0.006 0.000 1.044 30 D CB -0.876 39.929 40.800 0.009 0.000 1.113 30 D HN 0.496 nan 8.370 nan 0.000 0.480 31 L N 1.172 122.398 121.223 0.005 0.000 2.352 31 L HA 0.556 4.898 4.340 0.004 0.000 0.269 31 L C -0.397 176.468 176.870 -0.010 0.000 1.034 31 L CA -1.297 53.541 54.840 -0.004 0.000 0.806 31 L CB 1.627 43.691 42.059 0.009 0.000 1.244 31 L HN 0.048 nan 8.230 nan 0.000 0.447 32 L N 2.627 123.829 121.223 -0.036 0.000 2.439 32 L HA 0.554 4.897 4.340 0.004 0.000 0.270 32 L C -1.033 175.773 176.870 -0.106 0.000 0.972 32 L CA 0.004 54.801 54.840 -0.071 0.000 0.836 32 L CB 1.523 43.526 42.059 -0.093 0.000 1.255 32 L HN 0.355 nan 8.230 nan 0.000 0.404 33 I N 6.148 126.658 120.570 -0.100 0.000 2.321 33 I HA 0.359 4.532 4.170 0.004 0.000 0.291 33 I C -0.681 175.338 176.117 -0.165 0.000 0.998 33 I CA -0.487 60.745 61.300 -0.113 0.000 1.227 33 I CB 1.184 39.141 38.000 -0.072 0.000 1.368 33 I HN 0.448 nan 8.210 nan 0.000 0.466 34 L N 6.178 127.278 121.223 -0.204 0.000 2.287 34 L HA 0.474 4.816 4.340 0.004 0.000 0.287 34 L C -0.286 176.454 176.870 -0.216 0.000 1.022 34 L CA -0.454 54.240 54.840 -0.242 0.000 0.814 34 L CB 1.466 43.331 42.059 -0.323 0.000 1.217 34 L HN 0.536 nan 8.230 nan 0.000 0.420 35 E N 2.285 122.356 120.200 -0.215 0.000 2.199 35 E HA 0.511 4.864 4.350 0.004 0.000 0.265 35 E C 0.269 176.679 176.600 -0.315 0.000 0.882 35 E CA -0.327 55.923 56.400 -0.250 0.000 0.759 35 E CB 2.082 31.653 29.700 -0.215 0.000 1.148 35 E HN 0.554 nan 8.360 nan 0.000 0.412 36 A N 3.457 125.995 122.820 -0.470 0.000 1.902 36 A HA -0.044 4.279 4.320 0.004 0.000 0.217 36 A C 1.357 178.595 177.584 -0.576 0.000 1.181 36 A CA 1.947 53.552 52.037 -0.720 0.000 0.623 36 A CB -1.059 17.052 19.000 -1.483 0.000 0.818 36 A HN 0.742 nan 8.150 nan 0.000 0.443 37 T N -2.157 112.118 114.554 -0.465 0.000 2.867 37 T HA 0.327 4.680 4.350 0.004 0.000 0.286 37 T C 0.432 175.032 174.700 -0.167 0.000 1.022 37 T CA 0.168 62.112 62.100 -0.260 0.000 0.933 37 T CB 0.659 69.311 68.868 -0.359 0.000 1.280 37 T HN 0.363 nan 8.240 nan 0.000 0.566 38 D N -0.220 120.172 120.400 -0.015 0.000 2.358 38 D HA 0.041 4.684 4.640 0.004 0.000 0.224 38 D C 0.464 176.861 176.300 0.162 0.000 1.123 38 D CA -0.301 53.747 54.000 0.080 0.000 0.833 38 D CB -0.469 40.416 40.800 0.142 0.000 0.946 38 D HN 0.858 nan 8.370 nan 0.000 0.505 39 H N -1.248 117.842 119.070 0.033 0.000 3.014 39 H HA 0.419 4.978 4.556 0.004 0.000 0.337 39 H C -0.437 174.891 175.328 -0.001 0.000 1.320 39 H CA -1.080 55.009 56.048 0.069 0.000 1.128 39 H CB 0.897 30.752 29.762 0.155 0.000 1.862 39 H HN -0.010 nan 8.280 nan 0.000 0.536 40 I N -2.204 118.390 120.570 0.039 0.000 2.918 40 I HA 0.684 4.857 4.170 0.004 0.000 0.316 40 I C 1.074 177.189 176.117 -0.003 0.000 1.001 40 I CA 0.085 61.306 61.300 -0.132 0.000 1.142 40 I CB 1.541 39.354 38.000 -0.311 0.000 1.356 40 I HN 0.952 nan 8.210 nan 0.000 0.524 41 G N 1.004 109.789 108.800 -0.024 0.000 2.307 41 G HA2 -0.000 3.962 3.960 0.004 0.000 0.210 41 G HA3 -0.000 3.962 3.960 0.004 0.000 0.210 41 G C 0.996 175.994 174.900 0.162 0.000 1.005 41 G CA 0.134 45.290 45.100 0.094 0.000 0.634 41 G HN 2.001 nan 8.290 nan 0.000 0.496 42 G N 0.610 109.529 108.800 0.198 0.000 2.672 42 G HA2 -0.429 3.534 3.960 0.004 0.000 0.332 42 G HA3 -0.429 3.534 3.960 0.004 0.000 0.332 42 G C 0.970 176.067 174.900 0.329 0.000 1.213 42 G CA 1.567 46.870 45.100 0.338 0.000 0.980 42 G HN 1.153 nan 8.290 nan 0.000 0.548 43 R N 0.352 120.974 120.500 0.204 0.000 2.313 43 R HA 0.296 4.639 4.340 0.004 0.000 0.199 43 R C 0.796 177.108 176.300 0.020 0.000 0.958 43 R CA 0.194 56.255 56.100 -0.066 0.000 1.047 43 R CB -0.051 30.122 30.300 -0.211 0.000 0.955 43 R HN 0.424 nan 8.270 nan 0.000 0.481 44 M N 0.519 120.193 119.600 0.124 0.000 2.152 44 M HA 0.167 4.650 4.480 0.004 0.000 0.354 44 M C -1.020 175.471 176.300 0.319 0.000 1.173 44 M CA -0.284 55.087 55.300 0.118 0.000 1.110 44 M CB 1.089 33.660 32.600 -0.049 0.000 1.366 44 M HN -0.088 nan 8.290 nan 0.000 0.415 45 H N 2.991 122.199 119.070 0.231 0.000 3.017 45 H HA 0.394 4.953 4.556 0.004 0.000 0.340 45 H C -1.226 174.199 175.328 0.161 0.000 1.014 45 H CA -0.942 55.239 56.048 0.222 0.000 1.341 45 H CB 1.341 31.280 29.762 0.295 0.000 1.739 45 H HN 0.577 nan 8.280 nan 0.000 0.506 46 K N 2.536 122.796 120.400 -0.234 0.000 2.090 46 K HA 0.706 5.029 4.320 0.004 0.000 0.249 46 K C -0.794 175.541 176.600 -0.443 0.000 0.995 46 K CA -0.701 55.441 56.287 -0.241 0.000 0.914 46 K CB 1.908 34.336 32.500 -0.121 0.000 1.057 46 K HN 0.432 nan 8.250 nan 0.000 0.462 47 T N 0.119 114.501 114.554 -0.286 0.000 2.885 47 T HA 0.171 4.523 4.350 0.004 0.000 0.322 47 T C -1.770 172.824 174.700 -0.178 0.000 1.387 47 T CA -0.915 61.039 62.100 -0.243 0.000 1.041 47 T CB 1.222 69.966 68.868 -0.207 0.000 1.287 47 T HN 0.743 nan 8.240 nan 0.000 0.491 48 N N 2.883 121.509 118.700 -0.123 0.000 2.408 48 N HA 0.277 5.020 4.740 0.004 0.000 0.257 48 N C -1.458 174.034 175.510 -0.029 0.000 1.064 48 N CA -0.087 52.906 53.050 -0.095 0.000 0.952 48 N CB 0.378 38.814 38.487 -0.086 0.000 1.093 48 N HN 0.459 nan 8.380 nan 0.000 0.490 49 F N 3.869 123.673 119.950 -0.243 0.000 2.427 49 F HA 0.461 4.990 4.527 0.004 0.000 0.348 49 F C 0.508 176.206 175.800 -0.170 0.000 1.125 49 F CA -0.862 57.004 58.000 -0.223 0.000 0.989 49 F CB 0.868 39.667 39.000 -0.335 0.000 1.165 49 F HN 0.632 nan 8.300 nan 0.000 0.442 50 A N 4.469 126.876 122.820 -0.688 0.000 2.311 50 A HA 0.131 4.453 4.320 0.004 0.000 0.284 50 A C 1.634 179.010 177.584 -0.348 0.000 1.409 50 A CA 1.721 53.401 52.037 -0.594 0.000 0.764 50 A CB -1.948 16.511 19.000 -0.901 0.000 1.095 50 A HN 2.570 nan 8.150 nan 0.000 0.369 51 G N -1.987 106.677 108.800 -0.225 0.000 2.279 51 G HA2 -0.157 3.806 3.960 0.004 0.000 0.223 51 G HA3 -0.157 3.806 3.960 0.004 0.000 0.223 51 G C 0.392 175.214 174.900 -0.131 0.000 1.015 51 G CA 0.325 45.337 45.100 -0.148 0.000 0.621 51 G HN 2.352 nan 8.290 nan 0.000 0.506 52 I N -1.813 118.655 120.570 -0.168 0.000 2.910 52 I HA 0.762 4.934 4.170 0.004 0.000 0.310 52 I C -0.692 175.303 176.117 -0.204 0.000 1.043 52 I CA -1.516 59.675 61.300 -0.181 0.000 1.053 52 I CB 1.590 39.432 38.000 -0.262 0.000 1.242 52 I HN -0.124 nan 8.210 nan 0.000 0.452 53 N N 3.174 121.759 118.700 -0.191 0.000 2.458 53 N HA 0.460 5.203 4.740 0.004 0.000 0.270 53 N C -0.518 174.824 175.510 -0.280 0.000 1.102 53 N CA -0.226 52.711 53.050 -0.187 0.000 0.967 53 N CB 1.673 40.096 38.487 -0.107 0.000 1.078 53 N HN 0.608 nan 8.380 nan 0.000 0.471 54 V N -0.813 118.904 119.914 -0.329 0.000 3.001 54 V HA 0.573 4.695 4.120 0.004 0.000 0.314 54 V C -0.076 175.870 176.094 -0.247 0.000 1.099 54 V CA -1.016 61.046 62.300 -0.397 0.000 0.989 54 V CB 2.378 33.660 31.823 -0.903 0.000 1.040 54 V HN 0.325 nan 8.190 nan 0.000 0.434 55 E N 2.123 122.281 120.200 -0.070 0.000 2.313 55 E HA 0.403 4.755 4.350 0.004 0.000 0.276 55 E C 0.304 177.024 176.600 0.200 0.000 1.031 55 E CA -0.199 56.248 56.400 0.079 0.000 0.857 55 E CB 2.079 31.857 29.700 0.130 0.000 1.040 55 E HN 0.731 nan 8.360 nan 0.000 0.408 56 L N 1.026 122.405 121.223 0.261 0.000 2.513 56 L HA 0.161 4.504 4.340 0.004 0.000 0.222 56 L C 1.357 178.666 176.870 0.731 0.000 1.096 56 L CA 0.468 55.584 54.840 0.459 0.000 0.857 56 L CB 0.162 42.417 42.059 0.326 0.000 1.026 56 L HN 0.524 nan 8.230 nan 0.000 0.469 57 G N -0.513 108.611 108.800 0.541 0.000 3.414 57 G HA2 0.546 4.508 3.960 0.004 0.000 0.196 57 G HA3 0.546 4.508 3.960 0.004 0.000 0.196 57 G C -0.246 174.792 174.900 0.231 0.000 1.486 57 G CA 0.190 45.445 45.100 0.259 0.000 0.811 57 G HN 0.123 nan 8.290 nan 0.000 0.704 58 A N -0.552 122.359 122.820 0.151 0.000 2.561 58 A HA 0.315 4.638 4.320 0.004 0.000 0.234 58 A C 0.646 178.462 177.584 0.387 0.000 1.055 58 A CA 1.187 53.371 52.037 0.246 0.000 0.756 58 A CB -0.062 19.012 19.000 0.125 0.000 0.986 58 A HN 0.734 nan 8.150 nan 0.000 0.505 59 N N -0.259 118.645 118.700 0.341 0.000 2.149 59 N HA 0.113 4.855 4.740 0.004 0.000 0.229 59 N C -0.628 174.606 175.510 -0.461 0.000 1.284 59 N CA -0.295 52.651 53.050 -0.174 0.000 0.864 59 N CB 0.336 38.513 38.487 -0.517 0.000 1.169 59 N HN 0.765 nan 8.380 nan 0.000 0.478 60 W N 1.952 123.277 121.300 0.042 0.000 2.627 60 W HA 0.503 5.166 4.660 0.004 0.000 0.339 60 W C -0.574 176.037 176.519 0.153 0.000 1.058 60 W CA -0.564 56.824 57.345 0.072 0.000 1.223 60 W CB 1.411 30.990 29.460 0.198 0.000 1.389 60 W HN -0.381 nan 8.180 nan 0.000 0.541 61 V N 2.716 122.846 119.914 0.360 0.000 2.408 61 V HA 0.084 4.206 4.120 0.004 0.000 0.267 61 V C 0.120 176.421 176.094 0.346 0.000 1.047 61 V CA -0.184 62.350 62.300 0.390 0.000 0.937 61 V CB 0.475 32.525 31.823 0.378 0.000 0.999 61 V HN 0.384 nan 8.190 nan 0.000 0.472 62 E N 3.419 123.805 120.200 0.311 0.000 2.166 62 E HA 0.591 4.943 4.350 0.004 0.000 0.275 62 E C 0.459 177.080 176.600 0.035 0.000 0.941 62 E CA -0.213 56.305 56.400 0.197 0.000 0.784 62 E CB 1.822 31.579 29.700 0.095 0.000 1.115 62 E HN 0.983 nan 8.360 nan 0.000 0.399 63 G N 1.482 110.354 108.800 0.120 0.000 2.858 63 G HA2 -0.125 3.837 3.960 0.004 0.000 0.266 63 G HA3 -0.125 3.837 3.960 0.004 0.000 0.266 63 G C -0.694 174.189 174.900 -0.028 0.000 1.023 63 G CA -0.547 44.612 45.100 0.098 0.000 1.172 63 G HN 0.343 nan 8.290 nan 0.000 0.523 64 V N 2.844 122.738 119.914 -0.032 0.000 2.888 64 V HA 0.742 4.864 4.120 0.004 0.000 0.309 64 V C 0.645 176.696 176.094 -0.073 0.000 1.114 64 V CA -0.210 61.947 62.300 -0.238 0.000 0.940 64 V CB 2.018 33.476 31.823 -0.608 0.000 1.021 64 V HN 1.007 nan 8.190 nan 0.000 0.426 65 N N 0.846 119.502 118.700 -0.073 0.000 2.994 65 N HA -0.127 4.615 4.740 0.004 0.000 0.221 65 N C 0.478 176.015 175.510 0.045 0.000 0.900 65 N CA 1.309 54.368 53.050 0.015 0.000 1.008 65 N CB -1.023 37.494 38.487 0.050 0.000 1.053 65 N HN 1.010 nan 8.380 nan 0.000 0.580 66 G N -0.506 108.330 108.800 0.060 0.000 2.531 66 G HA2 0.516 4.479 3.960 0.004 0.000 0.253 66 G HA3 0.516 4.479 3.960 0.004 0.000 0.253 66 G C 1.207 176.150 174.900 0.072 0.000 1.439 66 G CA 0.265 45.405 45.100 0.067 0.000 1.056 66 G HN 0.168 nan 8.290 nan 0.000 0.555 67 G N -0.995 107.841 108.800 0.060 0.000 2.422 67 G HA2 0.027 3.990 3.960 0.004 0.000 0.218 67 G HA3 0.027 3.990 3.960 0.004 0.000 0.218 67 G C 0.798 175.748 174.900 0.083 0.000 1.146 67 G CA 0.696 45.827 45.100 0.053 0.000 0.769 67 G HN 0.469 nan 8.290 nan 0.000 0.547 68 K N -0.859 119.624 120.400 0.139 0.000 2.350 68 K HA 0.527 4.850 4.320 0.004 0.000 0.241 68 K C -1.182 175.595 176.600 0.294 0.000 0.994 68 K CA -1.140 55.277 56.287 0.216 0.000 0.839 68 K CB 2.061 34.705 32.500 0.240 0.000 1.244 68 K HN 0.023 nan 8.250 nan 0.000 0.443 69 M N 2.530 122.245 119.600 0.192 0.000 2.146 69 M HA 0.114 4.596 4.480 0.004 0.000 0.357 69 M C -0.345 175.812 176.300 -0.239 0.000 1.261 69 M CA -0.439 54.889 55.300 0.048 0.000 1.106 69 M CB 0.221 32.848 32.600 0.045 0.000 1.612 69 M HN 0.374 nan 8.290 nan 0.000 0.470 70 N N 7.311 125.697 118.700 -0.524 0.000 2.416 70 N HA 0.116 4.859 4.740 0.004 0.000 0.265 70 N C -1.937 173.289 175.510 -0.473 0.000 1.195 70 N CA -1.329 51.088 53.050 -1.055 0.000 0.943 70 N CB 0.931 38.933 38.487 -0.809 0.000 1.115 70 N HN 0.457 nan 8.380 nan 0.000 0.481 71 P HA -0.205 nan 4.420 nan 0.000 0.217 71 P C 1.473 178.603 177.300 -0.283 0.000 1.151 71 P CA 1.047 64.004 63.100 -0.238 0.000 0.849 71 P CB 0.340 31.971 31.700 -0.115 0.000 0.787 72 I N -1.826 118.592 120.570 -0.252 0.000 2.394 72 I HA -0.161 4.012 4.170 0.004 0.000 0.251 72 I C 2.624 178.744 176.117 0.006 0.000 1.136 72 I CA 0.740 61.964 61.300 -0.128 0.000 1.425 72 I CB -1.723 36.297 38.000 0.032 0.000 1.079 72 I HN 0.135 nan 8.210 nan 0.000 0.425 73 W N 3.331 124.511 121.300 -0.199 0.000 2.335 73 W HA -0.172 4.490 4.660 0.003 0.000 0.311 73 W C -0.657 175.759 176.519 -0.172 0.000 1.213 73 W CA 1.423 58.661 57.345 -0.178 0.000 1.274 73 W CB -1.176 28.163 29.460 -0.202 0.000 1.148 73 W HN 0.083 nan 8.180 nan 0.000 0.498 74 P HA -0.192 nan 4.420 nan 0.000 0.217 74 P C 1.580 178.668 177.300 -0.354 0.000 1.150 74 P CA 2.056 64.955 63.100 -0.334 0.000 0.832 74 P CB -0.317 31.283 31.700 -0.166 0.000 0.787 75 I N -1.357 119.045 120.570 -0.280 0.000 2.163 75 I HA -0.216 3.957 4.170 0.004 0.000 0.243 75 I C 2.225 178.138 176.117 -0.340 0.000 1.085 75 I CA 1.379 62.490 61.300 -0.314 0.000 1.347 75 I CB -0.909 36.956 38.000 -0.226 0.000 1.044 75 I HN -0.171 nan 8.210 nan 0.000 0.408 76 V N 0.834 120.563 119.914 -0.309 0.000 2.270 76 V HA -0.256 3.867 4.120 0.004 0.000 0.245 76 V C 2.125 177.905 176.094 -0.523 0.000 1.043 76 V CA 2.397 64.508 62.300 -0.315 0.000 1.014 76 V CB -0.762 30.960 31.823 -0.168 0.000 0.645 76 V HN 0.430 nan 8.190 nan 0.000 0.447 77 N N -0.907 117.255 118.700 -0.897 0.000 2.395 77 N HA -0.048 4.695 4.740 0.004 0.000 0.175 77 N C 1.744 176.912 175.510 -0.570 0.000 1.029 77 N CA 1.213 53.690 53.050 -0.955 0.000 0.897 77 N CB 0.264 37.711 38.487 -1.733 0.000 0.991 77 N HN 0.416 nan 8.380 nan 0.000 0.441 78 S N -1.749 113.658 115.700 -0.488 0.000 2.694 78 S HA 0.092 4.565 4.470 0.004 0.000 0.225 78 S C 1.678 176.119 174.600 -0.267 0.000 1.012 78 S CA 0.514 58.523 58.200 -0.318 0.000 0.896 78 S CB -0.488 62.552 63.200 -0.267 0.000 0.838 78 S HN 0.227 nan 8.310 nan 0.000 0.604 79 T N 3.824 118.200 114.554 -0.297 0.000 2.545 79 T HA -0.004 4.349 4.350 0.004 0.000 0.261 79 T C 1.752 176.275 174.700 -0.296 0.000 1.097 79 T CA 1.366 63.283 62.100 -0.306 0.000 1.189 79 T CB -0.717 67.874 68.868 -0.462 0.000 0.863 79 T HN 0.143 nan 8.240 nan 0.000 0.405 80 L N 0.335 121.351 121.223 -0.344 0.000 2.478 80 L HA 0.135 4.478 4.340 0.004 0.000 0.223 80 L C 0.774 177.533 176.870 -0.185 0.000 1.140 80 L CA 0.361 55.058 54.840 -0.239 0.000 0.842 80 L CB -0.549 41.384 42.059 -0.211 0.000 0.953 80 L HN 0.309 nan 8.230 nan 0.000 0.452 81 K N 1.391 121.656 120.400 -0.226 0.000 3.490 81 K HA -0.185 4.138 4.320 0.004 0.000 0.273 81 K C -0.415 176.081 176.600 -0.174 0.000 0.916 81 K CA 0.234 56.394 56.287 -0.211 0.000 0.718 81 K CB -1.491 30.913 32.500 -0.160 0.000 1.477 81 K HN 0.298 nan 8.250 nan 0.000 0.452 82 L N 0.885 121.997 121.223 -0.184 0.000 2.380 82 L HA 0.158 4.500 4.340 0.004 0.000 0.273 82 L C 1.167 177.953 176.870 -0.141 0.000 1.138 82 L CA -0.357 54.407 54.840 -0.127 0.000 0.832 82 L CB 0.624 42.625 42.059 -0.096 0.000 1.124 82 L HN 0.265 nan 8.230 nan 0.000 0.454 83 R N 3.415 123.852 120.500 -0.104 0.000 2.473 83 R HA 0.006 4.349 4.340 0.004 0.000 0.315 83 R C -0.654 175.543 176.300 -0.172 0.000 0.972 83 R CA 0.203 56.215 56.100 -0.148 0.000 1.047 83 R CB -0.032 30.234 30.300 -0.055 0.000 0.932 83 R HN 0.841 nan 8.270 nan 0.000 0.411 84 N N 2.562 121.067 118.700 -0.326 0.000 2.494 84 N HA 0.431 5.174 4.740 0.004 0.000 0.270 84 N C -1.674 173.600 175.510 -0.393 0.000 1.285 84 N CA -0.817 52.138 53.050 -0.158 0.000 0.812 84 N CB 1.105 39.668 38.487 0.127 0.000 1.557 84 N HN 0.210 nan 8.380 nan 0.000 0.487 85 F N -1.059 119.092 119.950 0.335 0.000 2.578 85 F HA 0.513 5.042 4.527 0.004 0.000 0.311 85 F C 0.555 176.487 175.800 0.220 0.000 1.094 85 F CA -0.942 57.220 58.000 0.271 0.000 0.923 85 F CB 2.051 41.122 39.000 0.119 0.000 1.230 85 F HN 0.373 nan 8.300 nan 0.000 0.450 86 R N 1.305 121.893 120.500 0.147 0.000 2.489 86 R HA 0.326 4.669 4.340 0.004 0.000 0.287 86 R C -0.508 175.771 176.300 -0.036 0.000 1.053 86 R CA 0.031 55.882 56.100 -0.415 0.000 1.036 86 R CB 0.619 30.603 30.300 -0.527 0.000 0.966 86 R HN 0.734 nan 8.270 nan 0.000 0.432 87 S N 2.776 118.501 115.700 0.042 0.000 2.523 87 S HA 0.038 4.511 4.470 0.004 0.000 0.275 87 S C -0.526 173.979 174.600 -0.159 0.000 1.281 87 S CA -0.396 57.850 58.200 0.077 0.000 1.050 87 S CB 1.081 64.416 63.200 0.225 0.000 0.937 87 S HN 0.498 nan 8.310 nan 0.000 0.492 88 D N 1.528 121.831 120.400 -0.162 0.000 2.440 88 D HA 0.329 4.972 4.640 0.004 0.000 0.239 88 D C -0.544 175.692 176.300 -0.106 0.000 1.084 88 D CA -0.634 53.322 54.000 -0.074 0.000 0.843 88 D CB 0.351 41.199 40.800 0.079 0.000 1.097 88 D HN 0.389 nan 8.370 nan 0.000 0.531 89 F N 1.096 121.139 119.950 0.155 0.000 2.693 89 F HA 0.142 4.672 4.527 0.005 0.000 0.303 89 F C 1.658 177.487 175.800 0.049 0.000 1.097 89 F CA -0.419 57.629 58.000 0.081 0.000 1.330 89 F CB 0.479 39.463 39.000 -0.028 0.000 1.067 89 F HN 0.248 nan 8.300 nan 0.000 0.565 90 D N -0.431 120.078 120.400 0.180 0.000 2.309 90 D HA -0.172 4.471 4.640 0.004 0.000 0.212 90 D C 0.812 176.976 176.300 -0.226 0.000 0.968 90 D CA 1.414 55.372 54.000 -0.070 0.000 0.882 90 D CB -0.161 40.503 40.800 -0.227 0.000 0.918 90 D HN 0.359 nan 8.370 nan 0.000 0.503 91 Y N -0.395 119.938 120.300 0.055 0.000 2.636 91 Y HA 0.298 4.850 4.550 0.004 0.000 0.260 91 Y C 1.768 177.701 175.900 0.055 0.000 1.177 91 Y CA -0.324 57.803 58.100 0.045 0.000 1.209 91 Y CB -0.182 38.305 38.460 0.045 0.000 1.166 91 Y HN -0.150 nan 8.280 nan 0.000 0.531 92 L N -0.164 121.149 121.223 0.149 0.000 2.127 92 L HA -0.248 4.095 4.340 0.004 0.000 0.211 92 L C 2.514 179.418 176.870 0.056 0.000 1.089 92 L CA 1.320 56.210 54.840 0.083 0.000 0.757 92 L CB -0.402 41.602 42.059 -0.091 0.000 0.899 92 L HN 0.391 nan 8.230 nan 0.000 0.434 93 A N -0.527 122.305 122.820 0.021 0.000 2.076 93 A HA -0.227 4.096 4.320 0.004 0.000 0.220 93 A C 2.006 179.618 177.584 0.046 0.000 1.160 93 A CA 1.415 53.455 52.037 0.004 0.000 0.653 93 A CB -0.331 18.655 19.000 -0.024 0.000 0.801 93 A HN 0.574 nan 8.150 nan 0.000 0.455 94 Q N -0.724 119.127 119.800 0.084 0.000 2.280 94 Q HA 0.161 4.504 4.340 0.004 0.000 0.201 94 Q C -0.041 175.997 176.000 0.064 0.000 0.890 94 Q CA -0.006 55.843 55.803 0.076 0.000 0.947 94 Q CB 0.312 29.112 28.738 0.104 0.000 1.081 94 Q HN 0.569 nan 8.270 nan 0.000 0.502 95 N N -0.052 118.719 118.700 0.118 0.000 2.305 95 N HA 0.119 4.861 4.740 0.004 0.000 0.248 95 N C -1.004 174.706 175.510 0.333 0.000 1.290 95 N CA 0.127 53.308 53.050 0.219 0.000 0.873 95 N CB 1.917 40.607 38.487 0.340 0.000 1.261 95 N HN -0.070 nan 8.380 nan 0.000 0.504 96 V N 2.077 122.110 119.914 0.199 0.000 2.432 96 V HA 0.267 4.390 4.120 0.004 0.000 0.275 96 V C -0.459 175.820 176.094 0.309 0.000 1.043 96 V CA -0.300 62.171 62.300 0.286 0.000 0.925 96 V CB 0.114 32.015 31.823 0.131 0.000 0.985 96 V HN 0.077 nan 8.190 nan 0.000 0.466 97 Y N 3.426 123.900 120.300 0.291 0.000 2.342 97 Y HA 0.445 4.997 4.550 0.004 0.000 0.334 97 Y C 0.748 176.811 175.900 0.272 0.000 1.067 97 Y CA -0.901 57.332 58.100 0.223 0.000 1.128 97 Y CB 1.207 39.752 38.460 0.142 0.000 1.200 97 Y HN 0.512 nan 8.280 nan 0.000 0.464 98 K N 1.723 122.231 120.400 0.181 0.000 2.237 98 K HA 0.034 4.356 4.320 0.004 0.000 0.270 98 K C 1.038 177.727 176.600 0.149 0.000 1.015 98 K CA -0.388 55.924 56.287 0.042 0.000 0.949 98 K CB 0.951 33.270 32.500 -0.303 0.000 0.976 98 K HN 0.795 nan 8.250 nan 0.000 0.472 99 E N 1.436 121.664 120.200 0.046 0.000 2.108 99 E HA -0.257 4.096 4.350 0.004 0.000 0.203 99 E C -0.304 176.448 176.600 0.252 0.000 1.022 99 E CA 1.522 57.964 56.400 0.070 0.000 0.823 99 E CB 0.256 29.966 29.700 0.018 0.000 0.744 99 E HN 0.426 nan 8.360 nan 0.000 0.456 100 D N -1.356 119.116 120.400 0.121 0.000 2.505 100 D HA 0.315 4.957 4.640 0.004 0.000 0.250 100 D C -0.880 175.436 176.300 0.027 0.000 1.164 100 D CA 0.493 54.546 54.000 0.088 0.000 0.870 100 D CB 1.506 42.337 40.800 0.053 0.000 1.160 100 D HN 0.343 nan 8.370 nan 0.000 0.549 101 G N 2.317 111.135 108.800 0.030 0.000 2.898 101 G HA2 0.342 4.305 3.960 0.004 0.000 0.267 101 G HA3 0.342 4.305 3.960 0.004 0.000 0.267 101 G C 0.485 175.345 174.900 -0.066 0.000 1.061 101 G CA -0.044 45.045 45.100 -0.019 0.000 1.230 101 G HN 1.002 nan 8.290 nan 0.000 0.569 102 G N -1.400 107.371 108.800 -0.049 0.000 2.725 102 G HA2 0.326 4.289 3.960 0.004 0.000 0.220 102 G HA3 0.326 4.289 3.960 0.004 0.000 0.220 102 G C 0.354 175.086 174.900 -0.280 0.000 1.357 102 G CA 0.218 45.234 45.100 -0.139 0.000 0.866 102 G HN 2.182 nan 8.290 nan 0.000 0.548 103 V N -1.972 117.708 119.914 -0.390 0.000 2.716 103 V HA 0.730 4.853 4.120 0.004 0.000 0.304 103 V C 0.601 176.589 176.094 -0.177 0.000 1.053 103 V CA -1.295 60.770 62.300 -0.393 0.000 0.984 103 V CB 1.135 32.692 31.823 -0.443 0.000 1.021 103 V HN 0.817 nan 8.190 nan 0.000 0.467 104 Y N 0.652 120.902 120.300 -0.084 0.000 2.296 104 Y HA 0.299 4.852 4.550 0.004 0.000 0.343 104 Y C 0.860 176.769 175.900 0.014 0.000 1.292 104 Y CA 0.406 58.517 58.100 0.017 0.000 1.490 104 Y CB 0.323 38.864 38.460 0.135 0.000 1.359 104 Y HN 0.927 nan 8.280 nan 0.000 0.599 105 D N 0.558 121.098 120.400 0.232 0.000 2.390 105 D HA -0.024 4.619 4.640 0.004 0.000 0.249 105 D C 0.992 177.398 176.300 0.176 0.000 1.144 105 D CA 0.079 54.169 54.000 0.151 0.000 0.880 105 D CB 0.780 41.650 40.800 0.116 0.000 1.182 105 D HN 0.657 nan 8.370 nan 0.000 0.451 106 E N 2.449 122.709 120.200 0.099 0.000 2.070 106 E HA -0.280 4.073 4.350 0.004 0.000 0.197 106 E C 0.744 177.380 176.600 0.059 0.000 1.004 106 E CA 1.527 57.968 56.400 0.069 0.000 0.805 106 E CB 0.114 29.842 29.700 0.047 0.000 0.744 106 E HN 0.591 nan 8.360 nan 0.000 0.451 107 D N -0.421 120.023 120.400 0.072 0.000 2.178 107 D HA -0.179 4.464 4.640 0.004 0.000 0.201 107 D C 1.684 178.038 176.300 0.090 0.000 0.980 107 D CA 0.908 54.945 54.000 0.062 0.000 0.842 107 D CB -0.412 40.426 40.800 0.062 0.000 0.948 107 D HN 0.330 nan 8.370 nan 0.000 0.472 108 Y N 1.922 122.231 120.300 0.014 0.000 2.114 108 Y HA -0.212 4.341 4.550 0.004 0.000 0.284 108 Y C 2.242 178.131 175.900 -0.019 0.000 1.143 108 Y CA 1.052 59.159 58.100 0.013 0.000 1.135 108 Y CB -0.564 37.927 38.460 0.051 0.000 0.980 108 Y HN -0.218 nan 8.280 nan 0.000 0.499 109 V N 0.603 120.399 119.914 -0.197 0.000 2.295 109 V HA -0.315 3.808 4.120 0.004 0.000 0.246 109 V C 2.379 178.335 176.094 -0.230 0.000 1.049 109 V CA 2.203 64.314 62.300 -0.316 0.000 1.024 109 V CB -0.926 30.811 31.823 -0.143 0.000 0.648 109 V HN 0.369 nan 8.190 nan 0.000 0.447 110 Q N 0.462 120.189 119.800 -0.122 0.000 2.181 110 Q HA -0.219 4.123 4.340 0.004 0.000 0.205 110 Q C 2.093 178.032 176.000 -0.103 0.000 0.980 110 Q CA 1.814 57.561 55.803 -0.094 0.000 0.862 110 Q CB -0.333 28.373 28.738 -0.054 0.000 0.905 110 Q HN 0.603 nan 8.270 nan 0.000 0.429 111 K N -0.769 119.559 120.400 -0.120 0.000 2.057 111 K HA -0.065 4.257 4.320 0.004 0.000 0.206 111 K C 1.995 178.513 176.600 -0.136 0.000 1.050 111 K CA 1.080 57.306 56.287 -0.103 0.000 0.935 111 K CB 0.021 32.480 32.500 -0.068 0.000 0.715 111 K HN 0.098 nan 8.250 nan 0.000 0.439 112 R N 0.920 121.278 120.500 -0.236 0.000 2.092 112 R HA -0.031 4.312 4.340 0.004 0.000 0.231 112 R C 2.237 178.460 176.300 -0.129 0.000 1.119 112 R CA 1.122 57.095 56.100 -0.212 0.000 0.970 112 R CB -0.795 29.302 30.300 -0.339 0.000 0.864 112 R HN 0.291 nan 8.270 nan 0.000 0.440 113 I N 1.001 121.493 120.570 -0.129 0.000 2.179 113 I HA -0.233 3.939 4.170 0.004 0.000 0.242 113 I C 2.097 178.180 176.117 -0.057 0.000 1.088 113 I CA 1.403 62.652 61.300 -0.084 0.000 1.357 113 I CB -0.347 37.598 38.000 -0.092 0.000 1.051 113 I HN 0.196 nan 8.210 nan 0.000 0.409 114 E N 0.746 120.909 120.200 -0.061 0.000 2.077 114 E HA -0.218 4.134 4.350 0.004 0.000 0.193 114 E C 2.292 178.875 176.600 -0.028 0.000 0.989 114 E CA 0.914 57.289 56.400 -0.042 0.000 0.800 114 E CB -0.055 29.620 29.700 -0.042 0.000 0.746 114 E HN 0.364 nan 8.360 nan 0.000 0.452 115 L N 0.774 121.978 121.223 -0.032 0.000 1.989 115 L HA -0.231 4.112 4.340 0.004 0.000 0.211 115 L C 2.359 179.233 176.870 0.006 0.000 1.071 115 L CA 2.028 56.859 54.840 -0.014 0.000 0.749 115 L CB -0.832 41.213 42.059 -0.023 0.000 0.890 115 L HN 0.155 nan 8.230 nan 0.000 0.431 116 A N -0.216 122.609 122.820 0.007 0.000 1.917 116 A HA -0.273 4.050 4.320 0.004 0.000 0.219 116 A C 1.826 179.441 177.584 0.052 0.000 1.182 116 A CA 2.134 54.198 52.037 0.045 0.000 0.633 116 A CB -0.678 18.348 19.000 0.044 0.000 0.819 116 A HN 0.557 nan 8.150 nan 0.000 0.448 117 D N -0.179 120.230 120.400 0.014 0.000 2.144 117 D HA -0.100 4.542 4.640 0.004 0.000 0.200 117 D C 2.477 178.788 176.300 0.018 0.000 0.978 117 D CA 1.741 55.744 54.000 0.004 0.000 0.833 117 D CB -0.382 40.404 40.800 -0.023 0.000 0.961 117 D HN 0.604 nan 8.370 nan 0.000 0.470 118 S N -0.065 115.644 115.700 0.015 0.000 2.406 118 S HA -0.061 4.411 4.470 0.004 0.000 0.228 118 S C 2.193 176.811 174.600 0.030 0.000 1.020 118 S CA 0.427 58.636 58.200 0.016 0.000 0.965 118 S CB -0.511 62.693 63.200 0.008 0.000 0.798 118 S HN 0.068 nan 8.310 nan 0.000 0.488 119 V N 2.313 122.254 119.914 0.044 0.000 2.407 119 V HA -0.151 3.972 4.120 0.004 0.000 0.248 119 V C 2.805 178.939 176.094 0.067 0.000 1.055 119 V CA 2.164 64.497 62.300 0.054 0.000 1.049 119 V CB -0.781 31.079 31.823 0.061 0.000 0.662 119 V HN 0.610 nan 8.190 nan 0.000 0.455 120 E N 0.014 120.275 120.200 0.102 0.000 2.152 120 E HA -0.230 4.123 4.350 0.004 0.000 0.192 120 E C 2.151 178.797 176.600 0.077 0.000 0.983 120 E CA 1.181 57.665 56.400 0.139 0.000 0.818 120 E CB 0.049 29.873 29.700 0.208 0.000 0.758 120 E HN 0.713 nan 8.360 nan 0.000 0.467 121 E N -0.169 120.058 120.200 0.046 0.000 2.106 121 E HA -0.163 4.190 4.350 0.004 0.000 0.192 121 E C 2.054 178.664 176.600 0.018 0.000 0.984 121 E CA 0.944 57.359 56.400 0.024 0.000 0.806 121 E CB 0.031 29.737 29.700 0.010 0.000 0.750 121 E HN 0.235 nan 8.360 nan 0.000 0.458 122 M N -0.041 119.572 119.600 0.021 0.000 2.149 122 M HA -0.088 4.394 4.480 0.004 0.000 0.261 122 M C 2.353 178.657 176.300 0.007 0.000 1.064 122 M CA 1.503 56.811 55.300 0.014 0.000 1.102 122 M CB -1.266 31.346 32.600 0.020 0.000 1.369 122 M HN 0.242 nan 8.290 nan 0.000 0.408 123 G N -0.493 108.315 108.800 0.013 0.000 2.418 123 G HA2 -0.209 3.753 3.960 0.004 0.000 0.217 123 G HA3 -0.209 3.753 3.960 0.004 0.000 0.217 123 G C 1.523 176.421 174.900 -0.004 0.000 1.158 123 G CA 0.719 45.819 45.100 0.001 0.000 0.771 123 G HN 0.484 nan 8.290 nan 0.000 0.545 124 E N 0.242 120.449 120.200 0.011 0.000 2.085 124 E HA -0.105 4.248 4.350 0.004 0.000 0.194 124 E C 2.565 179.156 176.600 -0.016 0.000 0.994 124 E CA 1.015 57.416 56.400 0.001 0.000 0.801 124 E CB -0.019 29.687 29.700 0.011 0.000 0.743 124 E HN 0.366 nan 8.360 nan 0.000 0.453 125 K N 0.314 120.707 120.400 -0.012 0.000 2.025 125 K HA -0.160 4.162 4.320 0.004 0.000 0.207 125 K C 2.262 178.848 176.600 -0.024 0.000 1.049 125 K CA 0.894 57.171 56.287 -0.018 0.000 0.933 125 K CB -0.292 32.201 32.500 -0.011 0.000 0.714 125 K HN 0.065 nan 8.250 nan 0.000 0.438 126 L N 1.321 122.531 121.223 -0.022 0.000 2.012 126 L HA -0.202 4.141 4.340 0.004 0.000 0.210 126 L C 2.365 179.214 176.870 -0.036 0.000 1.073 126 L CA 1.825 56.649 54.840 -0.026 0.000 0.748 126 L CB -0.919 41.123 42.059 -0.028 0.000 0.891 126 L HN 0.050 nan 8.230 nan 0.000 0.431 127 S N -0.682 114.993 115.700 -0.043 0.000 2.359 127 S HA -0.209 4.264 4.470 0.004 0.000 0.224 127 S C 2.109 176.672 174.600 -0.062 0.000 1.035 127 S CA 1.278 59.443 58.200 -0.058 0.000 1.018 127 S CB -0.593 62.569 63.200 -0.064 0.000 0.876 127 S HN 0.709 nan 8.310 nan 0.000 0.448 128 A N 0.271 123.058 122.820 -0.055 0.000 2.131 128 A HA -0.066 4.257 4.320 0.004 0.000 0.220 128 A C 2.195 179.739 177.584 -0.066 0.000 1.158 128 A CA 2.067 54.068 52.037 -0.061 0.000 0.665 128 A CB -1.002 17.967 19.000 -0.052 0.000 0.795 128 A HN 0.753 nan 8.150 nan 0.000 0.460 129 T N -2.551 111.970 114.554 -0.056 0.000 3.060 129 T HA 0.410 4.763 4.350 0.004 0.000 0.249 129 T C 0.437 175.101 174.700 -0.060 0.000 1.079 129 T CA -0.285 61.779 62.100 -0.060 0.000 1.013 129 T CB -0.505 68.341 68.868 -0.036 0.000 0.975 129 T HN 0.226 nan 8.240 nan 0.000 0.518 130 L N 1.986 123.185 121.223 -0.041 0.000 2.395 130 L HA 0.465 4.808 4.340 0.004 0.000 0.269 130 L C 0.294 177.162 176.870 -0.003 0.000 1.133 130 L CA -1.149 53.701 54.840 0.017 0.000 0.812 130 L CB 0.181 42.241 42.059 0.001 0.000 1.125 130 L HN 0.178 nan 8.230 nan 0.000 0.452 131 H N 0.786 119.836 119.070 -0.033 0.000 2.815 131 H HA 0.080 4.639 4.556 0.005 0.000 0.350 131 H C 0.784 176.097 175.328 -0.024 0.000 1.080 131 H CA 0.515 56.548 56.048 -0.026 0.000 1.433 131 H CB 1.086 30.836 29.762 -0.020 0.000 1.432 131 H HN 0.732 nan 8.280 nan 0.000 0.592 132 A N 2.082 124.940 122.820 0.062 0.000 2.172 132 A HA -0.136 4.187 4.320 0.004 0.000 0.216 132 A C 2.175 179.800 177.584 0.068 0.000 1.154 132 A CA 1.240 53.299 52.037 0.036 0.000 0.701 132 A CB -0.638 18.372 19.000 0.017 0.000 0.789 132 A HN 0.710 nan 8.150 nan 0.000 0.465 133 S N -1.452 114.303 115.700 0.092 0.000 2.522 133 S HA 0.293 4.766 4.470 0.004 0.000 0.227 133 S C 1.525 176.178 174.600 0.088 0.000 0.986 133 S CA 1.196 59.446 58.200 0.083 0.000 0.929 133 S CB -0.521 62.712 63.200 0.055 0.000 0.769 133 S HN 1.883 nan 8.310 nan 0.000 0.529 134 G N 2.518 111.363 108.800 0.075 0.000 2.148 134 G HA2 -0.376 3.586 3.960 0.004 0.000 0.254 134 G HA3 -0.376 3.586 3.960 0.004 0.000 0.254 134 G C 0.883 175.810 174.900 0.045 0.000 0.981 134 G CA 0.443 45.579 45.100 0.061 0.000 0.670 134 G HN 0.774 nan 8.290 nan 0.000 0.528 135 R N -0.160 120.356 120.500 0.027 0.000 2.148 135 R HA 0.024 4.366 4.340 0.004 0.000 0.227 135 R C 1.108 177.397 176.300 -0.019 0.000 1.103 135 R CA 1.657 57.751 56.100 -0.011 0.000 0.983 135 R CB -0.252 30.011 30.300 -0.061 0.000 0.874 135 R HN 0.323 nan 8.270 nan 0.000 0.451 136 D N 0.766 121.165 120.400 -0.002 0.000 2.339 136 D HA 0.008 4.651 4.640 0.004 0.000 0.217 136 D C -0.265 176.030 176.300 -0.009 0.000 1.050 136 D CA 0.062 54.060 54.000 -0.002 0.000 0.856 136 D CB -0.065 40.759 40.800 0.039 0.000 0.922 136 D HN 0.205 nan 8.370 nan 0.000 0.518 137 D N 1.316 121.710 120.400 -0.010 0.000 2.378 137 D HA 0.194 4.836 4.640 0.004 0.000 0.238 137 D C 0.255 176.533 176.300 -0.036 0.000 1.180 137 D CA 0.282 54.263 54.000 -0.031 0.000 0.895 137 D CB 0.615 41.397 40.800 -0.031 0.000 1.192 137 D HN -0.008 nan 8.370 nan 0.000 0.438 138 M N -0.660 118.906 119.600 -0.057 0.000 2.644 138 M HA 0.397 4.880 4.480 0.004 0.000 0.273 138 M C -0.495 175.755 176.300 -0.084 0.000 1.253 138 M CA -1.075 54.189 55.300 -0.059 0.000 0.852 138 M CB 1.552 34.117 32.600 -0.059 0.000 1.708 138 M HN 0.236 nan 8.290 nan 0.000 0.471 139 S N 0.374 116.025 115.700 -0.083 0.000 2.579 139 S HA 0.338 4.811 4.470 0.004 0.000 0.275 139 S C 0.932 175.446 174.600 -0.144 0.000 1.345 139 S CA -0.651 57.483 58.200 -0.109 0.000 1.031 139 S CB 0.343 63.487 63.200 -0.093 0.000 0.892 139 S HN 0.758 nan 8.310 nan 0.000 0.529 140 I N 1.077 121.528 120.570 -0.199 0.000 2.248 140 I HA -0.194 3.978 4.170 0.004 0.000 0.248 140 I C 2.372 178.347 176.117 -0.238 0.000 1.107 140 I CA 1.228 62.363 61.300 -0.274 0.000 1.373 140 I CB -0.552 37.166 38.000 -0.471 0.000 1.055 140 I HN 0.649 nan 8.210 nan 0.000 0.418 141 L N 1.290 122.399 121.223 -0.189 0.000 2.017 141 L HA -0.165 4.177 4.340 0.004 0.000 0.208 141 L C 2.630 179.440 176.870 -0.100 0.000 1.073 141 L CA 2.188 56.947 54.840 -0.134 0.000 0.745 141 L CB -0.809 41.193 42.059 -0.096 0.000 0.894 141 L HN 0.184 nan 8.230 nan 0.000 0.432 142 A N -0.379 122.386 122.820 -0.092 0.000 1.892 142 A HA -0.287 4.036 4.320 0.004 0.000 0.218 142 A C 2.389 179.925 177.584 -0.080 0.000 1.188 142 A CA 2.363 54.355 52.037 -0.076 0.000 0.631 142 A CB -0.873 18.086 19.000 -0.069 0.000 0.822 142 A HN 0.604 nan 8.150 nan 0.000 0.447 143 M N -0.261 119.285 119.600 -0.091 0.000 2.082 143 M HA -0.247 4.236 4.480 0.004 0.000 0.258 143 M C 2.117 178.374 176.300 -0.072 0.000 1.069 143 M CA 2.291 57.541 55.300 -0.083 0.000 1.102 143 M CB -1.041 31.503 32.600 -0.093 0.000 1.336 143 M HN 0.610 nan 8.290 nan 0.000 0.404 144 Q N -0.429 119.322 119.800 -0.082 0.000 2.020 144 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 144 Q C 2.157 178.135 176.000 -0.037 0.000 0.982 144 Q CA 1.805 57.577 55.803 -0.052 0.000 0.838 144 Q CB -0.266 28.435 28.738 -0.062 0.000 0.899 144 Q HN 0.545 nan 8.270 nan 0.000 0.423 145 R N 0.231 120.702 120.500 -0.048 0.000 2.134 145 R HA -0.226 4.117 4.340 0.004 0.000 0.248 145 R C 2.365 178.619 176.300 -0.077 0.000 1.143 145 R CA 1.584 57.656 56.100 -0.046 0.000 0.957 145 R CB -0.675 29.595 30.300 -0.050 0.000 0.867 145 R HN 0.220 nan 8.270 nan 0.000 0.441 146 L N 1.598 122.760 121.223 -0.102 0.000 2.017 146 L HA -0.158 4.184 4.340 0.004 0.000 0.208 146 L C 1.534 178.281 176.870 -0.206 0.000 1.073 146 L CA 1.869 56.609 54.840 -0.168 0.000 0.745 146 L CB -0.715 41.272 42.059 -0.121 0.000 0.894 146 L HN 0.128 nan 8.230 nan 0.000 0.432 147 N N -0.005 118.651 118.700 -0.073 0.000 2.171 147 N HA -0.147 4.596 4.740 0.004 0.000 0.184 147 N C 1.679 177.274 175.510 0.140 0.000 1.021 147 N CA 1.522 54.585 53.050 0.022 0.000 0.854 147 N CB -0.182 38.321 38.487 0.026 0.000 0.994 147 N HN 0.556 nan 8.380 nan 0.000 0.426 148 E N -0.067 120.188 120.200 0.091 0.000 2.418 148 E HA -0.057 4.295 4.350 0.004 0.000 0.197 148 E C -0.535 176.194 176.600 0.215 0.000 1.026 148 E CA 0.078 56.554 56.400 0.127 0.000 0.862 148 E CB -0.127 29.611 29.700 0.064 0.000 0.799 148 E HN 0.380 nan 8.360 nan 0.000 0.518 149 H N 0.502 119.570 119.070 -0.003 0.000 2.672 149 H HA -0.144 4.415 4.556 0.004 0.000 0.325 149 H C -0.655 174.672 175.328 -0.001 0.000 1.158 149 H CA 0.704 56.750 56.048 -0.003 0.000 1.134 149 H CB -1.340 28.422 29.762 -0.001 0.000 1.553 149 H HN 0.098 nan 8.280 nan 0.000 0.419 150 Q N -0.163 119.671 119.800 0.056 0.000 2.456 150 Q HA 0.273 4.616 4.340 0.004 0.000 0.284 150 Q C -1.945 174.060 176.000 0.009 0.000 1.061 150 Q CA -1.796 54.030 55.803 0.038 0.000 0.799 150 Q CB 2.088 30.848 28.738 0.037 0.000 1.445 150 Q HN 0.108 nan 8.270 nan 0.000 0.411 151 P HA -0.069 nan 4.420 nan 0.000 0.242 151 P C -0.568 176.731 177.300 -0.002 0.000 1.197 151 P CA 0.787 63.887 63.100 0.000 0.000 0.765 151 P CB 0.316 32.019 31.700 0.005 0.000 0.936 152 N N -2.358 116.343 118.700 0.003 0.000 2.610 152 N HA 0.503 5.245 4.740 0.004 0.000 0.264 152 N C -0.086 175.427 175.510 0.005 0.000 1.348 152 N CA -0.928 52.124 53.050 0.003 0.000 0.819 152 N CB 0.575 39.069 38.487 0.011 0.000 1.521 152 N HN -0.194 nan 8.380 nan 0.000 0.497 153 G N -0.925 107.877 108.800 0.003 0.000 2.543 153 G HA2 0.500 4.463 3.960 0.004 0.000 0.267 153 G HA3 0.500 4.463 3.960 0.004 0.000 0.267 153 G C -2.444 172.472 174.900 0.027 0.000 1.406 153 G CA -1.685 43.420 45.100 0.009 0.000 1.048 153 G HN 0.519 nan 8.290 nan 0.000 0.548 154 P HA 0.218 nan 4.420 nan 0.000 0.258 154 P C -0.010 177.318 177.300 0.047 0.000 1.172 154 P CA 0.776 63.905 63.100 0.049 0.000 0.762 154 P CB 1.182 32.925 31.700 0.071 0.000 0.764 155 A N 2.443 125.287 122.820 0.040 0.000 2.427 155 A HA 0.202 4.524 4.320 0.004 0.000 0.225 155 A C 0.728 178.335 177.584 0.038 0.000 1.257 155 A CA 0.280 52.340 52.037 0.038 0.000 0.985 155 A CB -0.163 18.856 19.000 0.031 0.000 1.136 155 A HN 0.486 nan 8.150 nan 0.000 0.538 156 T N -2.737 111.841 114.554 0.039 0.000 2.909 156 T HA 0.476 4.829 4.350 0.004 0.000 0.286 156 T C -1.824 172.897 174.700 0.035 0.000 1.002 156 T CA -1.601 60.526 62.100 0.044 0.000 1.074 156 T CB 1.565 70.468 68.868 0.060 0.000 0.984 156 T HN -0.123 nan 8.240 nan 0.000 0.495 157 P HA -0.205 nan 4.420 nan 0.000 0.218 157 P C 1.786 179.077 177.300 -0.014 0.000 1.165 157 P CA 0.940 64.055 63.100 0.025 0.000 0.922 157 P CB -0.221 31.518 31.700 0.065 0.000 0.794 158 V N 0.110 119.981 119.914 -0.071 0.000 2.287 158 V HA -0.253 3.870 4.120 0.004 0.000 0.248 158 V C 2.034 178.058 176.094 -0.116 0.000 1.053 158 V CA 2.264 64.440 62.300 -0.206 0.000 1.027 158 V CB -1.298 30.272 31.823 -0.422 0.000 0.646 158 V HN 0.119 nan 8.190 nan 0.000 0.447 159 D N -0.523 119.837 120.400 -0.066 0.000 2.178 159 D HA -0.121 4.522 4.640 0.004 0.000 0.201 159 D C 2.208 178.530 176.300 0.037 0.000 0.980 159 D CA 1.302 55.288 54.000 -0.023 0.000 0.842 159 D CB -0.124 40.674 40.800 -0.004 0.000 0.948 159 D HN 0.386 nan 8.370 nan 0.000 0.472 160 M N -0.138 119.490 119.600 0.047 0.000 2.123 160 M HA -0.097 4.385 4.480 0.004 0.000 0.263 160 M C 2.409 178.793 176.300 0.140 0.000 1.069 160 M CA 0.726 56.083 55.300 0.095 0.000 1.133 160 M CB -0.216 32.429 32.600 0.076 0.000 1.356 160 M HN -0.131 nan 8.290 nan 0.000 0.415 161 V N 0.213 120.179 119.914 0.087 0.000 2.515 161 V HA -0.168 3.955 4.120 0.004 0.000 0.250 161 V C 2.194 178.389 176.094 0.169 0.000 1.058 161 V CA 1.312 63.682 62.300 0.116 0.000 1.064 161 V CB -0.028 31.825 31.823 0.051 0.000 0.675 161 V HN 0.247 nan 8.190 nan 0.000 0.461 162 V N 0.310 120.283 119.914 0.098 0.000 2.295 162 V HA -0.259 3.863 4.120 0.004 0.000 0.246 162 V C 2.319 178.524 176.094 0.185 0.000 1.049 162 V CA 2.540 64.905 62.300 0.108 0.000 1.024 162 V CB -0.748 31.085 31.823 0.015 0.000 0.648 162 V HN 0.697 nan 8.190 nan 0.000 0.447 163 D N -1.118 119.396 120.400 0.190 0.000 2.097 163 D HA -0.252 4.390 4.640 0.004 0.000 0.195 163 D C 2.038 178.513 176.300 0.291 0.000 0.989 163 D CA 1.616 55.774 54.000 0.263 0.000 0.827 163 D CB -0.268 40.671 40.800 0.232 0.000 0.966 163 D HN 0.508 nan 8.370 nan 0.000 0.456 164 Y N -0.538 119.855 120.300 0.155 0.000 2.128 164 Y HA -0.311 4.241 4.550 0.004 0.000 0.284 164 Y C 2.189 178.154 175.900 0.109 0.000 1.154 164 Y CA 2.164 60.347 58.100 0.138 0.000 1.149 164 Y CB -0.605 37.918 38.460 0.105 0.000 0.976 164 Y HN 0.177 nan 8.280 nan 0.000 0.505 165 Y N 0.763 121.173 120.300 0.185 0.000 2.224 165 Y HA -0.188 4.364 4.550 0.004 0.000 0.289 165 Y C 2.063 177.905 175.900 -0.097 0.000 1.146 165 Y CA 1.955 60.074 58.100 0.031 0.000 1.182 165 Y CB -0.359 38.062 38.460 -0.066 0.000 0.983 165 Y HN 0.004 nan 8.280 nan 0.000 0.524 166 K N -1.078 119.069 120.400 -0.422 0.000 2.116 166 K HA -0.026 4.297 4.320 0.004 0.000 0.203 166 K C 1.279 177.282 176.600 -0.994 0.000 1.052 166 K CA 1.657 57.438 56.287 -0.843 0.000 0.952 166 K CB -0.113 31.916 32.500 -0.786 0.000 0.729 166 K HN 0.341 nan 8.250 nan 0.000 0.446 167 F N -0.007 119.838 119.950 -0.174 0.000 2.532 167 F HA 0.086 4.616 4.527 0.005 0.000 0.276 167 F C 1.607 177.322 175.800 -0.143 0.000 0.911 167 F CA -0.171 57.782 58.000 -0.078 0.000 1.196 167 F CB -0.172 38.871 39.000 0.072 0.000 1.087 167 F HN -0.172 nan 8.300 nan 0.000 0.775 168 D N -0.208 120.135 120.400 -0.094 0.000 2.149 168 D HA -0.247 4.396 4.640 0.004 0.000 0.198 168 D C 1.634 177.760 176.300 -0.290 0.000 0.990 168 D CA 1.358 55.138 54.000 -0.366 0.000 0.839 168 D CB -0.439 39.664 40.800 -1.161 0.000 0.948 168 D HN 0.267 nan 8.370 nan 0.000 0.460 169 Y N 0.590 120.624 120.300 -0.443 0.000 2.616 169 Y HA -0.005 4.548 4.550 0.004 0.000 0.296 169 Y C 1.821 177.629 175.900 -0.154 0.000 1.154 169 Y CA 0.795 58.786 58.100 -0.182 0.000 1.325 169 Y CB 0.193 38.547 38.460 -0.177 0.000 1.007 169 Y HN -0.123 nan 8.280 nan 0.000 0.542 170 E N -1.164 118.781 120.200 -0.424 0.000 2.206 170 E HA 0.086 4.439 4.350 0.004 0.000 0.195 170 E C 0.961 177.233 176.600 -0.547 0.000 0.935 170 E CA 0.971 56.947 56.400 -0.706 0.000 0.875 170 E CB -0.377 28.666 29.700 -1.096 0.000 0.841 170 E HN 0.359 nan 8.360 nan 0.000 0.477 171 F N -0.467 119.524 119.950 0.069 0.000 2.706 171 F HA 0.475 5.005 4.527 0.004 0.000 0.308 171 F C 1.137 177.065 175.800 0.214 0.000 1.095 171 F CA 0.064 58.158 58.000 0.156 0.000 1.244 171 F CB 0.820 39.883 39.000 0.105 0.000 1.063 171 F HN 0.095 nan 8.300 nan 0.000 0.582 172 A N 0.483 123.477 122.820 0.291 0.000 2.861 172 A HA -0.254 4.069 4.320 0.004 0.000 0.261 172 A C 0.227 177.849 177.584 0.062 0.000 1.351 172 A CA 1.388 53.527 52.037 0.170 0.000 0.904 172 A CB -2.163 16.887 19.000 0.084 0.000 1.076 172 A HN 0.510 nan 8.150 nan 0.000 0.729 173 E N -1.223 119.030 120.200 0.088 0.000 2.383 173 E HA 0.516 4.868 4.350 0.004 0.000 0.275 173 E C -3.046 173.578 176.600 0.040 0.000 0.918 173 E CA -2.430 53.992 56.400 0.036 0.000 0.764 173 E CB 2.077 31.787 29.700 0.017 0.000 1.252 173 E HN 0.169 nan 8.360 nan 0.000 0.449 174 P HA 0.092 nan 4.420 nan 0.000 0.272 174 P C -2.184 175.112 177.300 -0.007 0.000 1.223 174 P CA -1.221 61.892 63.100 0.020 0.000 0.784 174 P CB 0.111 31.828 31.700 0.027 0.000 0.923 175 P HA -0.198 nan 4.420 nan 0.000 0.217 175 P C 1.258 178.472 177.300 -0.144 0.000 1.148 175 P CA 1.716 64.712 63.100 -0.173 0.000 0.834 175 P CB -0.200 31.317 31.700 -0.305 0.000 0.783 176 R N -0.097 120.350 120.500 -0.088 0.000 2.280 176 R HA -0.006 4.337 4.340 0.004 0.000 0.207 176 R C 1.370 177.630 176.300 -0.066 0.000 1.043 176 R CA 1.272 57.328 56.100 -0.074 0.000 1.006 176 R CB -0.903 29.369 30.300 -0.047 0.000 0.885 176 R HN 0.233 nan 8.270 nan 0.000 0.467 177 V N -3.229 116.645 119.914 -0.066 0.000 3.661 177 V HA 0.239 4.362 4.120 0.004 0.000 0.271 177 V C 0.242 176.285 176.094 -0.085 0.000 1.315 177 V CA -0.187 62.075 62.300 -0.064 0.000 1.072 177 V CB 0.424 32.216 31.823 -0.053 0.000 0.830 177 V HN 0.096 nan 8.190 nan 0.000 0.443 178 T N 2.357 116.844 114.554 -0.112 0.000 2.806 178 T HA 0.378 4.731 4.350 0.004 0.000 0.290 178 T C 0.241 174.840 174.700 -0.170 0.000 0.966 178 T CA 0.502 62.506 62.100 -0.161 0.000 1.060 178 T CB 1.261 69.998 68.868 -0.218 0.000 0.927 178 T HN 0.511 nan 8.240 nan 0.000 0.485 179 S N 2.793 118.405 115.700 -0.146 0.000 2.537 179 S HA 0.039 4.512 4.470 0.004 0.000 0.286 179 S C 1.273 175.720 174.600 -0.255 0.000 1.299 179 S CA -0.743 57.354 58.200 -0.171 0.000 1.067 179 S CB 0.027 63.121 63.200 -0.178 0.000 0.864 179 S HN 0.632 nan 8.310 nan 0.000 0.494 180 L N 5.356 126.455 121.223 -0.207 0.000 2.005 180 L HA -0.005 4.338 4.340 0.004 0.000 0.207 180 L C 2.643 179.385 176.870 -0.213 0.000 1.072 180 L CA 2.210 56.935 54.840 -0.192 0.000 0.744 180 L CB -1.005 40.968 42.059 -0.142 0.000 0.895 180 L HN 0.961 nan 8.230 nan 0.000 0.433 181 Q N -0.561 119.104 119.800 -0.225 0.000 2.197 181 Q HA -0.234 4.108 4.340 0.004 0.000 0.207 181 Q C 1.260 177.047 176.000 -0.356 0.000 0.984 181 Q CA 2.039 57.695 55.803 -0.246 0.000 0.869 181 Q CB -0.064 28.538 28.738 -0.227 0.000 0.906 181 Q HN 0.625 nan 8.270 nan 0.000 0.426 182 N N -1.294 117.092 118.700 -0.524 0.000 2.236 182 N HA 0.013 4.755 4.740 0.004 0.000 0.196 182 N C 0.567 175.811 175.510 -0.444 0.000 1.114 182 N CA 1.070 53.689 53.050 -0.718 0.000 0.859 182 N CB 1.101 38.635 38.487 -1.589 0.000 0.982 182 N HN 0.385 nan 8.380 nan 0.000 0.493 183 T N -4.033 110.327 114.554 -0.322 0.000 2.992 183 T HA 0.201 4.554 4.350 0.004 0.000 0.255 183 T C 0.292 174.999 174.700 0.012 0.000 0.938 183 T CA -0.015 61.953 62.100 -0.221 0.000 0.895 183 T CB 0.433 68.934 68.868 -0.611 0.000 1.221 183 T HN -0.217 nan 8.240 nan 0.000 0.512 184 V N 4.730 124.626 119.914 -0.030 0.000 2.357 184 V HA 0.508 4.631 4.120 0.004 0.000 0.281 184 V C -2.631 173.458 176.094 -0.008 0.000 1.015 184 V CA -2.061 60.269 62.300 0.051 0.000 0.827 184 V CB 1.612 33.475 31.823 0.067 0.000 1.018 184 V HN 0.262 nan 8.190 nan 0.000 0.432 185 P HA 0.303 nan 4.420 nan 0.000 0.278 185 P C -0.731 176.602 177.300 0.053 0.000 1.258 185 P CA -0.653 62.481 63.100 0.056 0.000 0.811 185 P CB 1.619 33.337 31.700 0.030 0.000 1.063 186 L N 1.651 122.960 121.223 0.143 0.000 2.278 186 L HA 0.362 4.705 4.340 0.004 0.000 0.287 186 L C 1.634 178.497 176.870 -0.013 0.000 1.072 186 L CA -0.140 54.759 54.840 0.098 0.000 0.819 186 L CB 0.020 42.191 42.059 0.186 0.000 1.176 186 L HN 0.551 nan 8.230 nan 0.000 0.435 187 A N 3.474 126.244 122.820 -0.084 0.000 1.958 187 A HA -0.234 4.088 4.320 0.004 0.000 0.221 187 A C 2.010 179.542 177.584 -0.087 0.000 1.178 187 A CA 2.527 54.469 52.037 -0.159 0.000 0.642 187 A CB -0.940 17.865 19.000 -0.325 0.000 0.816 187 A HN 0.857 nan 8.150 nan 0.000 0.453 188 T N -0.589 113.942 114.554 -0.038 0.000 2.624 188 T HA -0.204 4.149 4.350 0.004 0.000 0.268 188 T C 1.541 176.106 174.700 -0.225 0.000 1.041 188 T CA 1.973 63.998 62.100 -0.125 0.000 1.159 188 T CB -0.507 68.037 68.868 -0.540 0.000 0.863 188 T HN 0.551 nan 8.240 nan 0.000 0.434 189 F N 0.909 120.830 119.950 -0.047 0.000 2.234 189 F HA -0.021 4.509 4.527 0.004 0.000 0.296 189 F C 2.965 178.726 175.800 -0.065 0.000 1.089 189 F CA 0.338 58.303 58.000 -0.057 0.000 1.343 189 F CB -0.306 38.654 39.000 -0.066 0.000 1.040 189 F HN 0.061 nan 8.300 nan 0.000 0.498 190 S N 0.096 115.844 115.700 0.080 0.000 2.356 190 S HA -0.180 4.292 4.470 0.004 0.000 0.223 190 S C 1.446 175.999 174.600 -0.079 0.000 1.032 190 S CA 1.696 59.891 58.200 -0.008 0.000 1.005 190 S CB -0.302 62.866 63.200 -0.053 0.000 0.867 190 S HN 0.338 nan 8.310 nan 0.000 0.449 191 D N 0.203 120.482 120.400 -0.202 0.000 2.149 191 D HA 0.081 4.724 4.640 0.004 0.000 0.206 191 D C 1.389 177.538 176.300 -0.252 0.000 0.967 191 D CA 0.925 54.714 54.000 -0.351 0.000 0.848 191 D CB -0.292 40.089 40.800 -0.698 0.000 0.998 191 D HN 0.461 nan 8.370 nan 0.000 0.474 192 F N 0.090 120.025 119.950 -0.026 0.000 2.717 192 F HA 0.387 4.917 4.527 0.004 0.000 0.295 192 F C 1.302 177.077 175.800 -0.041 0.000 1.117 192 F CA 0.146 58.097 58.000 -0.082 0.000 1.361 192 F CB 1.019 39.882 39.000 -0.227 0.000 1.112 192 F HN -0.006 nan 8.300 nan 0.000 0.594 193 G N 0.530 109.430 108.800 0.167 0.000 2.406 193 G HA2 -0.141 3.821 3.960 0.004 0.000 0.680 193 G HA3 -0.141 3.821 3.960 0.004 0.000 0.680 193 G C -0.810 174.203 174.900 0.189 0.000 1.338 193 G CA -0.688 44.491 45.100 0.131 0.000 0.941 193 G HN -0.052 nan 8.290 nan 0.000 0.633 194 D N -0.109 120.333 120.400 0.070 0.000 2.333 194 D HA 0.103 4.745 4.640 0.004 0.000 0.208 194 D C 0.659 176.905 176.300 -0.090 0.000 0.984 194 D CA 0.570 54.523 54.000 -0.079 0.000 0.873 194 D CB 0.148 40.858 40.800 -0.150 0.000 0.935 194 D HN 0.427 nan 8.370 nan 0.000 0.521 195 D N 0.511 120.919 120.400 0.013 0.000 2.372 195 D HA 0.152 4.795 4.640 0.004 0.000 0.243 195 D C 0.491 176.838 176.300 0.078 0.000 1.121 195 D CA -0.021 53.983 54.000 0.007 0.000 0.898 195 D CB 2.008 42.822 40.800 0.023 0.000 1.202 195 D HN -0.093 nan 8.370 nan 0.000 0.428 196 V N -0.381 119.563 119.914 0.051 0.000 2.914 196 V HA 0.634 4.757 4.120 0.004 0.000 0.314 196 V C -1.480 174.723 176.094 0.182 0.000 1.084 196 V CA -0.801 61.629 62.300 0.217 0.000 0.963 196 V CB 1.737 33.687 31.823 0.212 0.000 1.025 196 V HN 0.375 nan 8.190 nan 0.000 0.432 197 Y N 2.614 123.160 120.300 0.410 0.000 2.346 197 Y HA 0.567 5.120 4.550 0.004 0.000 0.332 197 Y C -0.553 175.570 175.900 0.373 0.000 0.985 197 Y CA -0.730 57.590 58.100 0.366 0.000 1.112 197 Y CB 2.098 40.638 38.460 0.133 0.000 1.170 197 Y HN 0.816 nan 8.280 nan 0.000 0.447 198 F N 4.431 124.511 119.950 0.216 0.000 2.444 198 F HA 0.463 4.992 4.527 0.004 0.000 0.360 198 F C -0.314 175.451 175.800 -0.059 0.000 1.106 198 F CA -0.632 57.211 58.000 -0.261 0.000 1.170 198 F CB 0.375 39.261 39.000 -0.191 0.000 1.113 198 F HN 0.184 nan 8.300 nan 0.000 0.521 199 V N 6.681 126.349 119.914 -0.410 0.000 2.439 199 V HA 0.362 4.485 4.120 0.004 0.000 0.271 199 V C 0.448 176.450 176.094 -0.152 0.000 1.040 199 V CA 0.041 62.175 62.300 -0.277 0.000 1.002 199 V CB 0.564 32.052 31.823 -0.558 0.000 1.000 199 V HN 0.889 nan 8.190 nan 0.000 0.477 200 A N 4.316 127.225 122.820 0.149 0.000 3.297 200 A HA 0.433 4.755 4.320 0.004 0.000 0.304 200 A C -0.262 177.466 177.584 0.241 0.000 0.963 200 A CA -0.442 51.781 52.037 0.311 0.000 0.935 200 A CB 0.018 19.268 19.000 0.417 0.000 1.093 200 A HN 0.734 nan 8.150 nan 0.000 0.480 201 D N 0.096 120.579 120.400 0.138 0.000 2.362 201 D HA 0.203 4.846 4.640 0.004 0.000 0.247 201 D C 0.284 176.634 176.300 0.083 0.000 1.050 201 D CA -0.352 53.702 54.000 0.090 0.000 0.839 201 D CB 1.476 42.292 40.800 0.027 0.000 1.283 201 D HN 0.238 nan 8.370 nan 0.000 0.477 202 Q N 2.218 122.058 119.800 0.066 0.000 2.291 202 Q HA -0.074 4.269 4.340 0.004 0.000 0.205 202 Q C 1.652 177.652 176.000 0.001 0.000 0.970 202 Q CA 0.880 56.701 55.803 0.029 0.000 0.876 202 Q CB 0.140 28.890 28.738 0.020 0.000 0.935 202 Q HN 0.489 nan 8.270 nan 0.000 0.455 203 R N -0.201 120.302 120.500 0.004 0.000 2.115 203 R HA 0.032 4.374 4.340 0.004 0.000 0.230 203 R C 0.761 177.067 176.300 0.009 0.000 1.111 203 R CA 0.792 56.884 56.100 -0.012 0.000 0.976 203 R CB -0.010 30.284 30.300 -0.009 0.000 0.870 203 R HN 0.268 nan 8.270 nan 0.000 0.445 204 G N -0.968 107.860 108.800 0.047 0.000 2.650 204 G HA2 -0.285 3.678 3.960 0.004 0.000 0.686 204 G HA3 -0.285 3.678 3.960 0.004 0.000 0.686 204 G C -0.177 174.835 174.900 0.186 0.000 1.205 204 G CA -0.316 44.842 45.100 0.097 0.000 0.781 204 G HN 0.307 nan 8.290 nan 0.000 0.648 205 Y N 0.594 120.924 120.300 0.050 0.000 2.333 205 Y HA -0.170 4.383 4.550 0.005 0.000 0.290 205 Y C 2.785 178.756 175.900 0.118 0.000 1.144 205 Y CA 1.880 60.018 58.100 0.063 0.000 1.228 205 Y CB 0.182 38.670 38.460 0.046 0.000 0.985 205 Y HN 0.827 nan 8.280 nan 0.000 0.542 206 E N 0.287 120.643 120.200 0.260 0.000 2.267 206 E HA -0.223 4.129 4.350 0.004 0.000 0.197 206 E C 2.054 178.880 176.600 0.377 0.000 0.998 206 E CA 0.799 57.361 56.400 0.270 0.000 0.830 206 E CB -0.389 29.538 29.700 0.378 0.000 0.751 206 E HN 0.466 nan 8.360 nan 0.000 0.491 207 A N 1.781 124.781 122.820 0.300 0.000 1.958 207 A HA -0.186 4.137 4.320 0.004 0.000 0.221 207 A C 2.503 180.258 177.584 0.284 0.000 1.178 207 A CA 1.785 53.983 52.037 0.267 0.000 0.642 207 A CB -0.887 18.194 19.000 0.135 0.000 0.816 207 A HN 0.221 nan 8.150 nan 0.000 0.453 208 V N -0.481 119.568 119.914 0.225 0.000 2.287 208 V HA -0.274 3.848 4.120 0.004 0.000 0.248 208 V C 2.527 178.753 176.094 0.221 0.000 1.053 208 V CA 2.149 64.562 62.300 0.187 0.000 1.027 208 V CB -1.038 30.857 31.823 0.120 0.000 0.646 208 V HN 0.396 nan 8.190 nan 0.000 0.447 209 V N -1.316 118.695 119.914 0.162 0.000 2.358 209 V HA -0.259 3.863 4.120 0.004 0.000 0.246 209 V C 2.212 178.337 176.094 0.052 0.000 1.047 209 V CA 1.968 64.317 62.300 0.082 0.000 1.035 209 V CB -0.849 30.965 31.823 -0.015 0.000 0.658 209 V HN 0.494 nan 8.190 nan 0.000 0.452 210 Y N -0.953 119.419 120.300 0.120 0.000 2.165 210 Y HA -0.295 4.258 4.550 0.004 0.000 0.286 210 Y C 2.459 178.414 175.900 0.092 0.000 1.155 210 Y CA 2.381 60.535 58.100 0.091 0.000 1.164 210 Y CB -0.685 37.830 38.460 0.092 0.000 0.978 210 Y HN 0.327 nan 8.280 nan 0.000 0.513 211 Y N 0.302 120.712 120.300 0.184 0.000 2.097 211 Y HA -0.280 4.273 4.550 0.005 0.000 0.282 211 Y C 2.071 178.029 175.900 0.096 0.000 1.152 211 Y CA 1.618 59.784 58.100 0.111 0.000 1.136 211 Y CB -0.751 37.757 38.460 0.081 0.000 0.975 211 Y HN 0.026 nan 8.280 nan 0.000 0.498 212 L N -0.038 121.197 121.223 0.021 0.000 2.012 212 L HA -0.259 4.084 4.340 0.004 0.000 0.210 212 L C 2.840 179.732 176.870 0.036 0.000 1.073 212 L CA 1.298 56.137 54.840 -0.002 0.000 0.748 212 L CB -1.146 41.031 42.059 0.197 0.000 0.891 212 L HN 0.381 nan 8.230 nan 0.000 0.431 213 A N 0.365 123.179 122.820 -0.010 0.000 1.917 213 A HA -0.192 4.131 4.320 0.004 0.000 0.219 213 A C 2.322 179.686 177.584 -0.367 0.000 1.182 213 A CA 1.921 53.829 52.037 -0.214 0.000 0.633 213 A CB -1.293 17.588 19.000 -0.199 0.000 0.819 213 A HN 0.481 nan 8.150 nan 0.000 0.448 214 G N -1.664 107.016 108.800 -0.200 0.000 2.598 214 G HA2 -0.055 3.907 3.960 0.004 0.000 0.215 214 G HA3 -0.055 3.907 3.960 0.004 0.000 0.215 214 G C 1.364 176.155 174.900 -0.182 0.000 1.131 214 G CA 0.592 45.587 45.100 -0.174 0.000 0.785 214 G HN 0.493 nan 8.290 nan 0.000 0.539 215 Q N -0.510 119.187 119.800 -0.172 0.000 2.311 215 Q HA -0.018 4.325 4.340 0.004 0.000 0.203 215 Q C 1.493 177.543 176.000 0.084 0.000 0.954 215 Q CA 0.957 56.724 55.803 -0.060 0.000 0.885 215 Q CB 0.003 28.721 28.738 -0.033 0.000 0.963 215 Q HN 0.954 nan 8.270 nan 0.000 0.471 216 Y N -3.536 116.716 120.300 -0.080 0.000 2.648 216 Y HA 0.432 4.984 4.550 0.004 0.000 0.270 216 Y C 0.092 175.965 175.900 -0.045 0.000 1.043 216 Y CA -0.527 57.540 58.100 -0.056 0.000 1.238 216 Y CB 0.265 38.693 38.460 -0.054 0.000 1.385 216 Y HN -0.223 nan 8.280 nan 0.000 0.569 217 L N 2.453 123.365 121.223 -0.518 0.000 2.331 217 L HA 0.464 4.807 4.340 0.004 0.000 0.275 217 L C -0.257 176.502 176.870 -0.184 0.000 1.022 217 L CA -1.352 53.268 54.840 -0.366 0.000 0.812 217 L CB 1.696 43.465 42.059 -0.483 0.000 1.257 217 L HN -0.035 nan 8.230 nan 0.000 0.435 218 K N 1.854 122.186 120.400 -0.112 0.000 2.412 218 K HA 0.220 4.543 4.320 0.004 0.000 0.281 218 K C -0.488 176.078 176.600 -0.056 0.000 1.027 218 K CA 0.054 56.302 56.287 -0.065 0.000 0.989 218 K CB 0.597 33.072 32.500 -0.042 0.000 0.935 218 K HN 0.676 nan 8.250 nan 0.000 0.475 219 T N 1.002 115.533 114.554 -0.038 0.000 2.876 219 T HA 0.236 4.589 4.350 0.004 0.000 0.289 219 T C -0.682 174.013 174.700 -0.009 0.000 1.014 219 T CA -1.116 60.972 62.100 -0.019 0.000 0.986 219 T CB 1.236 70.098 68.868 -0.011 0.000 1.021 219 T HN 0.625 nan 8.240 nan 0.000 0.458 220 D N 1.364 121.763 120.400 -0.002 0.000 2.450 220 D HA -0.003 4.640 4.640 0.004 0.000 0.247 220 D C 0.158 176.458 176.300 0.000 0.000 1.162 220 D CA -0.064 53.936 54.000 -0.000 0.000 0.879 220 D CB 0.985 41.787 40.800 0.002 0.000 1.163 220 D HN 0.456 nan 8.370 nan 0.000 0.472 221 D N 3.290 123.690 120.400 -0.000 0.000 2.178 221 D HA -0.132 4.510 4.640 0.004 0.000 0.202 221 D C 1.589 177.890 176.300 0.001 0.000 0.974 221 D CA 1.022 55.023 54.000 0.001 0.000 0.841 221 D CB 0.240 41.040 40.800 0.000 0.000 0.953 221 D HN 0.492 nan 8.370 nan 0.000 0.478 222 K N 0.142 120.542 120.400 0.000 0.000 2.141 222 K HA -0.024 4.299 4.320 0.004 0.000 0.202 222 K C 2.093 178.692 176.600 -0.001 0.000 1.045 222 K CA 0.919 57.206 56.287 -0.000 0.000 0.971 222 K CB 0.173 32.673 32.500 -0.001 0.000 0.795 222 K HN 0.070 nan 8.250 nan 0.000 0.459 223 S N -1.019 114.680 115.700 -0.000 0.000 2.446 223 S HA 0.088 4.561 4.470 0.004 0.000 0.225 223 S C 1.562 176.160 174.600 -0.002 0.000 1.016 223 S CA 0.875 59.074 58.200 -0.002 0.000 0.943 223 S CB 0.119 63.320 63.200 0.001 0.000 0.786 223 S HN 0.564 nan 8.310 nan 0.000 0.508 224 G N 1.383 110.185 108.800 0.002 0.000 2.205 224 G HA2 -0.269 3.693 3.960 0.004 0.000 0.261 224 G HA3 -0.269 3.693 3.960 0.004 0.000 0.261 224 G C 0.038 174.949 174.900 0.018 0.000 0.980 224 G CA 0.380 45.484 45.100 0.007 0.000 0.632 224 G HN 0.619 nan 8.290 nan 0.000 0.533 225 K N 0.338 120.750 120.400 0.019 0.000 2.355 225 K HA 0.427 4.750 4.320 0.004 0.000 0.270 225 K C 0.765 177.388 176.600 0.037 0.000 1.003 225 K CA -0.380 55.931 56.287 0.041 0.000 0.957 225 K CB 1.080 33.601 32.500 0.035 0.000 0.939 225 K HN 0.304 nan 8.250 nan 0.000 0.482 226 I N 2.406 123.009 120.570 0.056 0.000 2.598 226 I HA -0.116 4.057 4.170 0.004 0.000 0.284 226 I C 1.152 177.269 176.117 0.000 0.000 1.140 226 I CA 0.113 61.419 61.300 0.010 0.000 1.420 226 I CB 0.495 38.488 38.000 -0.011 0.000 1.387 226 I HN 0.450 nan 8.210 nan 0.000 0.553 227 V N 0.783 120.687 119.914 -0.017 0.000 3.337 227 V HA 0.222 4.344 4.120 0.004 0.000 0.307 227 V C 0.447 176.527 176.094 -0.023 0.000 1.505 227 V CA -0.464 61.828 62.300 -0.013 0.000 1.072 227 V CB 0.086 31.906 31.823 -0.006 0.000 0.929 227 V HN 0.709 nan 8.190 nan 0.000 0.455 228 D N 2.949 123.325 120.400 -0.041 0.000 2.458 228 D HA 0.140 4.782 4.640 0.004 0.000 0.243 228 D C -1.421 174.859 176.300 -0.033 0.000 1.146 228 D CA -0.952 53.021 54.000 -0.045 0.000 0.877 228 D CB 2.214 42.967 40.800 -0.078 0.000 1.176 228 D HN 0.160 nan 8.370 nan 0.000 0.461 229 P HA -0.054 nan 4.420 nan 0.000 0.225 229 P C 0.939 178.231 177.300 -0.012 0.000 1.148 229 P CA 0.836 63.931 63.100 -0.009 0.000 0.779 229 P CB 0.229 31.929 31.700 -0.000 0.000 0.780 230 R N -1.408 119.080 120.500 -0.021 0.000 2.276 230 R HA 0.082 4.424 4.340 0.004 0.000 0.203 230 R C 0.396 176.669 176.300 -0.045 0.000 1.017 230 R CA 0.034 56.120 56.100 -0.023 0.000 1.010 230 R CB -0.316 29.980 30.300 -0.007 0.000 0.900 230 R HN 0.148 nan 8.270 nan 0.000 0.469 231 L N 1.658 122.848 121.223 -0.055 0.000 2.265 231 L HA 0.217 4.560 4.340 0.004 0.000 0.289 231 L C -1.087 175.746 176.870 -0.062 0.000 1.033 231 L CA -0.076 54.722 54.840 -0.070 0.000 0.814 231 L CB 1.450 43.459 42.059 -0.083 0.000 1.203 231 L HN -0.082 nan 8.230 nan 0.000 0.423 232 Q N 6.537 126.287 119.800 -0.082 0.000 2.394 232 Q HA 0.430 4.773 4.340 0.004 0.000 0.261 232 Q C -0.898 175.046 176.000 -0.094 0.000 1.023 232 Q CA -0.334 55.425 55.803 -0.074 0.000 0.720 232 Q CB 1.959 30.650 28.738 -0.078 0.000 1.241 232 Q HN 0.682 nan 8.270 nan 0.000 0.483 233 L N 1.290 122.471 121.223 -0.070 0.000 2.468 233 L HA 0.361 4.704 4.340 0.004 0.000 0.254 233 L C 0.738 177.561 176.870 -0.078 0.000 1.171 233 L CA -0.737 54.051 54.840 -0.087 0.000 0.809 233 L CB 0.326 42.354 42.059 -0.052 0.000 1.155 233 L HN 0.613 nan 8.230 nan 0.000 0.473 234 N N 0.720 119.360 118.700 -0.101 0.000 2.727 234 N HA -0.153 4.590 4.740 0.004 0.000 0.251 234 N C -0.925 174.535 175.510 -0.084 0.000 1.040 234 N CA 0.733 53.734 53.050 -0.081 0.000 0.712 234 N CB -0.795 37.678 38.487 -0.024 0.000 0.912 234 N HN 0.492 nan 8.380 nan 0.000 0.545 235 K N 0.783 121.097 120.400 -0.143 0.000 2.626 235 K HA 0.298 4.621 4.320 0.004 0.000 0.223 235 K C -0.416 176.072 176.600 -0.186 0.000 0.992 235 K CA -0.437 55.774 56.287 -0.127 0.000 1.024 235 K CB 1.576 33.989 32.500 -0.145 0.000 1.225 235 K HN -0.065 nan 8.250 nan 0.000 0.498 236 V N 3.581 123.406 119.914 -0.147 0.000 2.356 236 V HA 0.088 4.211 4.120 0.004 0.000 0.258 236 V C 0.671 176.705 176.094 -0.099 0.000 1.065 236 V CA -0.814 61.387 62.300 -0.166 0.000 0.935 236 V CB 0.759 32.552 31.823 -0.049 0.000 1.061 236 V HN 0.272 nan 8.190 nan 0.000 0.484 237 V N 7.527 127.360 119.914 -0.135 0.000 2.540 237 V HA 0.125 4.248 4.120 0.004 0.000 0.297 237 V C 1.303 177.341 176.094 -0.094 0.000 1.024 237 V CA 0.225 62.456 62.300 -0.114 0.000 1.105 237 V CB 0.527 32.259 31.823 -0.152 0.000 0.938 237 V HN 0.799 nan 8.190 nan 0.000 0.482 238 R N 2.522 122.975 120.500 -0.079 0.000 2.369 238 R HA 0.322 4.665 4.340 0.004 0.000 0.210 238 R C 0.446 176.680 176.300 -0.110 0.000 0.881 238 R CA 0.086 56.143 56.100 -0.070 0.000 1.031 238 R CB 0.706 30.987 30.300 -0.030 0.000 1.184 238 R HN 0.837 nan 8.270 nan 0.000 0.581 239 E N 0.439 120.563 120.200 -0.126 0.000 2.321 239 E HA 0.416 4.769 4.350 0.004 0.000 0.278 239 E C -1.338 175.159 176.600 -0.171 0.000 0.902 239 E CA -0.435 55.876 56.400 -0.148 0.000 0.758 239 E CB 1.857 31.515 29.700 -0.071 0.000 1.213 239 E HN -0.069 nan 8.360 nan 0.000 0.426 240 I N 4.087 124.510 120.570 -0.246 0.000 2.420 240 I HA 0.315 4.487 4.170 0.004 0.000 0.282 240 I C -0.389 175.776 176.117 0.080 0.000 1.019 240 I CA -0.692 60.527 61.300 -0.136 0.000 1.130 240 I CB 1.544 39.378 38.000 -0.276 0.000 1.262 240 I HN 0.242 nan 8.210 nan 0.000 0.454 241 K N 6.666 127.123 120.400 0.094 0.000 2.234 241 K HA 0.466 4.789 4.320 0.004 0.000 0.282 241 K C -1.234 175.492 176.600 0.209 0.000 1.039 241 K CA -0.438 55.918 56.287 0.116 0.000 0.928 241 K CB 1.199 33.715 32.500 0.027 0.000 1.039 241 K HN 0.494 nan 8.250 nan 0.000 0.470 242 Y N -1.073 119.246 120.300 0.031 0.000 2.524 242 Y HA 0.643 5.196 4.550 0.005 0.000 0.347 242 Y C -0.479 175.427 175.900 0.010 0.000 1.005 242 Y CA -1.089 57.023 58.100 0.020 0.000 1.025 242 Y CB 1.802 40.289 38.460 0.045 0.000 1.275 242 Y HN 0.543 nan 8.280 nan 0.000 0.460 243 S N 1.356 117.070 115.700 0.022 0.000 2.625 243 S HA 0.530 5.003 4.470 0.004 0.000 0.271 243 S C -2.600 172.008 174.600 0.014 0.000 1.161 243 S CA -1.430 56.743 58.200 -0.045 0.000 0.820 243 S CB 1.695 64.859 63.200 -0.061 0.000 1.137 243 S HN 0.499 nan 8.310 nan 0.000 0.470 244 P HA 0.062 nan 4.420 nan 0.000 0.221 244 P C 1.477 178.769 177.300 -0.013 0.000 1.145 244 P CA 1.723 64.831 63.100 0.014 0.000 0.795 244 P CB -0.607 31.101 31.700 0.012 0.000 0.775 245 G N -0.687 108.098 108.800 -0.025 0.000 2.394 245 G HA2 0.270 4.233 3.960 0.004 0.000 0.215 245 G HA3 0.270 4.233 3.960 0.004 0.000 0.215 245 G C 0.765 175.621 174.900 -0.073 0.000 1.165 245 G CA 0.860 45.935 45.100 -0.041 0.000 0.784 245 G HN 0.644 nan 8.290 nan 0.000 0.535 246 G N -1.863 106.895 108.800 -0.069 0.000 2.323 246 G HA2 0.508 4.471 3.960 0.004 0.000 0.291 246 G HA3 0.508 4.471 3.960 0.004 0.000 0.291 246 G C -1.607 173.272 174.900 -0.035 0.000 1.278 246 G CA 0.074 45.112 45.100 -0.103 0.000 0.860 246 G HN 1.108 nan 8.290 nan 0.000 0.504 247 V N -2.736 117.162 119.914 -0.028 0.000 2.823 247 V HA 0.942 5.065 4.120 0.004 0.000 0.312 247 V C -0.404 175.706 176.094 0.027 0.000 1.072 247 V CA -0.618 61.701 62.300 0.032 0.000 0.937 247 V CB 1.623 33.474 31.823 0.047 0.000 1.013 247 V HN 0.974 nan 8.190 nan 0.000 0.430 248 T N 3.355 117.934 114.554 0.041 0.000 2.792 248 T HA 0.661 5.014 4.350 0.004 0.000 0.280 248 T C -0.527 174.196 174.700 0.038 0.000 0.990 248 T CA -0.363 61.759 62.100 0.037 0.000 0.960 248 T CB 1.498 70.377 68.868 0.018 0.000 0.939 248 T HN 0.742 nan 8.240 nan 0.000 0.439 249 V N 4.744 124.698 119.914 0.066 0.000 2.384 249 V HA 0.438 4.561 4.120 0.004 0.000 0.287 249 V C -0.130 176.034 176.094 0.118 0.000 1.020 249 V CA -0.874 61.456 62.300 0.050 0.000 0.850 249 V CB 1.464 33.292 31.823 0.009 0.000 0.987 249 V HN 0.726 nan 8.190 nan 0.000 0.436 250 K N 3.309 123.737 120.400 0.048 0.000 2.307 250 K HA 0.562 4.885 4.320 0.004 0.000 0.263 250 K C 0.027 176.653 176.600 0.043 0.000 0.973 250 K CA -0.494 55.827 56.287 0.057 0.000 0.846 250 K CB 1.983 34.488 32.500 0.008 0.000 1.100 250 K HN 0.818 nan 8.250 nan 0.000 0.438 251 T N -1.470 113.140 114.554 0.094 0.000 2.934 251 T HA 0.152 4.504 4.350 0.004 0.000 0.283 251 T C 1.156 175.875 174.700 0.031 0.000 1.005 251 T CA -0.765 61.365 62.100 0.050 0.000 1.041 251 T CB 1.712 70.630 68.868 0.083 0.000 1.042 251 T HN 0.640 nan 8.240 nan 0.000 0.505 252 E N 0.357 120.565 120.200 0.014 0.000 2.209 252 E HA -0.180 4.173 4.350 0.004 0.000 0.196 252 E C 0.865 177.475 176.600 0.018 0.000 0.993 252 E CA 1.325 57.735 56.400 0.017 0.000 0.819 252 E CB -0.103 29.613 29.700 0.027 0.000 0.745 252 E HN 0.841 nan 8.360 nan 0.000 0.477 253 D N -0.646 119.767 120.400 0.023 0.000 2.400 253 D HA -0.048 4.595 4.640 0.004 0.000 0.243 253 D C -0.200 176.105 176.300 0.010 0.000 1.184 253 D CA 0.066 54.077 54.000 0.018 0.000 0.853 253 D CB -0.697 40.117 40.800 0.023 0.000 0.944 253 D HN 0.101 nan 8.370 nan 0.000 0.501 254 N N -1.050 117.654 118.700 0.006 0.000 2.678 254 N HA -0.229 4.514 4.740 0.004 0.000 0.250 254 N C -0.664 174.824 175.510 -0.038 0.000 1.136 254 N CA 1.023 54.066 53.050 -0.012 0.000 0.757 254 N CB -1.136 37.340 38.487 -0.018 0.000 1.135 254 N HN 0.173 nan 8.380 nan 0.000 0.565 255 S N -0.609 115.074 115.700 -0.028 0.000 2.569 255 S HA 0.340 4.812 4.470 0.004 0.000 0.274 255 S C 0.198 174.712 174.600 -0.143 0.000 1.353 255 S CA -0.125 57.993 58.200 -0.137 0.000 1.023 255 S CB 1.210 64.372 63.200 -0.062 0.000 0.876 255 S HN 0.130 nan 8.310 nan 0.000 0.540 256 V N 2.969 122.673 119.914 -0.351 0.000 2.610 256 V HA 0.364 4.487 4.120 0.004 0.000 0.298 256 V C -1.604 174.294 176.094 -0.326 0.000 1.067 256 V CA -0.647 61.537 62.300 -0.193 0.000 0.894 256 V CB 1.083 32.836 31.823 -0.116 0.000 1.015 256 V HN 0.811 nan 8.190 nan 0.000 0.432 257 Y N 1.496 121.774 120.300 -0.035 0.000 2.446 257 Y HA 0.717 5.269 4.550 0.005 0.000 0.338 257 Y C 0.650 176.532 175.900 -0.031 0.000 1.055 257 Y CA -0.606 57.474 58.100 -0.033 0.000 1.101 257 Y CB 2.364 40.801 38.460 -0.038 0.000 1.221 257 Y HN 0.525 nan 8.280 nan 0.000 0.460 258 S N 1.296 117.069 115.700 0.121 0.000 2.500 258 S HA 0.921 5.394 4.470 0.004 0.000 0.301 258 S C -0.916 173.716 174.600 0.053 0.000 1.092 258 S CA -0.678 57.556 58.200 0.056 0.000 1.030 258 S CB 1.488 64.697 63.200 0.016 0.000 1.031 258 S HN 0.793 nan 8.310 nan 0.000 0.483 259 A N 1.681 124.513 122.820 0.020 0.000 2.609 259 A HA 0.632 4.955 4.320 0.004 0.000 0.291 259 A C -0.187 177.365 177.584 -0.053 0.000 1.096 259 A CA -0.673 51.367 52.037 0.004 0.000 0.684 259 A CB 0.669 19.680 19.000 0.018 0.000 1.282 259 A HN 0.614 nan 8.150 nan 0.000 0.412 260 D N -0.540 119.813 120.400 -0.078 0.000 2.123 260 D HA 0.036 4.678 4.640 0.004 0.000 0.200 260 D C -0.354 175.633 176.300 -0.521 0.000 0.976 260 D CA 2.212 56.042 54.000 -0.283 0.000 0.831 260 D CB -0.036 40.636 40.800 -0.215 0.000 0.974 260 D HN 0.511 nan 8.370 nan 0.000 0.469 261 Y N -0.990 119.303 120.300 -0.011 0.000 2.545 261 Y HA 0.458 5.011 4.550 0.005 0.000 0.348 261 Y C -0.352 175.526 175.900 -0.037 0.000 1.002 261 Y CA -1.075 57.018 58.100 -0.013 0.000 1.039 261 Y CB 2.486 40.893 38.460 -0.089 0.000 1.271 261 Y HN -0.369 nan 8.280 nan 0.000 0.467 262 V N 4.312 124.309 119.914 0.138 0.000 2.540 262 V HA 0.570 4.693 4.120 0.004 0.000 0.302 262 V C -1.117 174.968 176.094 -0.016 0.000 1.035 262 V CA -0.807 61.506 62.300 0.021 0.000 0.873 262 V CB 1.569 33.377 31.823 -0.026 0.000 0.992 262 V HN 0.785 nan 8.190 nan 0.000 0.428 263 M N 7.918 127.476 119.600 -0.070 0.000 2.061 263 M HA 0.533 5.015 4.480 0.004 0.000 0.346 263 M C -1.176 175.047 176.300 -0.128 0.000 1.112 263 M CA 0.037 55.276 55.300 -0.102 0.000 1.021 263 M CB 1.123 33.660 32.600 -0.104 0.000 1.530 263 M HN 0.395 nan 8.290 nan 0.000 0.437 264 V N 4.913 124.706 119.914 -0.203 0.000 2.432 264 V HA 0.354 4.477 4.120 0.004 0.000 0.271 264 V C 0.686 176.795 176.094 0.025 0.000 1.046 264 V CA 0.202 62.441 62.300 -0.101 0.000 0.945 264 V CB 0.785 32.548 31.823 -0.101 0.000 0.992 264 V HN 1.011 nan 8.190 nan 0.000 0.471 265 S N 3.159 118.879 115.700 0.034 0.000 2.603 265 S HA 0.379 4.851 4.470 0.004 0.000 0.232 265 S C 0.800 175.473 174.600 0.122 0.000 1.016 265 S CA 0.268 58.511 58.200 0.072 0.000 0.976 265 S CB 0.356 63.565 63.200 0.015 0.000 0.921 265 S HN 0.954 nan 8.310 nan 0.000 0.516 266 A N 2.618 125.498 122.820 0.101 0.000 2.507 266 A HA 0.537 4.860 4.320 0.004 0.000 0.235 266 A C 0.870 178.537 177.584 0.138 0.000 1.070 266 A CA 0.195 52.276 52.037 0.075 0.000 0.768 266 A CB -0.184 18.834 19.000 0.031 0.000 1.011 266 A HN 1.014 nan 8.150 nan 0.000 0.502 267 S N 1.112 116.861 115.700 0.080 0.000 2.580 267 S HA 0.142 4.614 4.470 0.004 0.000 0.266 267 S C 1.089 175.534 174.600 -0.258 0.000 1.354 267 S CA 0.158 58.369 58.200 0.019 0.000 1.008 267 S CB 0.332 63.597 63.200 0.108 0.000 0.898 267 S HN 1.336 nan 8.310 nan 0.000 0.555 268 L N 2.699 123.566 121.223 -0.595 0.000 2.042 268 L HA 0.085 4.428 4.340 0.004 0.000 0.210 268 L C 2.391 179.122 176.870 -0.232 0.000 1.076 268 L CA 2.529 57.035 54.840 -0.556 0.000 0.749 268 L CB -1.542 40.266 42.059 -0.418 0.000 0.893 268 L HN 0.984 nan 8.230 nan 0.000 0.432 269 G N -1.004 107.743 108.800 -0.088 0.000 2.469 269 G HA2 -0.249 3.713 3.960 0.004 0.000 0.219 269 G HA3 -0.249 3.713 3.960 0.004 0.000 0.219 269 G C 1.521 176.421 174.900 -0.001 0.000 1.150 269 G CA 1.253 46.359 45.100 0.010 0.000 0.763 269 G HN 0.363 nan 8.290 nan 0.000 0.561 270 V N 1.018 120.928 119.914 -0.007 0.000 2.307 270 V HA -0.098 4.025 4.120 0.004 0.000 0.245 270 V C 2.916 179.011 176.094 0.001 0.000 1.045 270 V CA 1.475 63.781 62.300 0.009 0.000 1.024 270 V CB -0.451 31.381 31.823 0.016 0.000 0.651 270 V HN 0.364 nan 8.190 nan 0.000 0.449 271 L N -0.452 120.745 121.223 -0.044 0.000 2.127 271 L HA -0.259 4.084 4.340 0.004 0.000 0.211 271 L C 2.555 179.332 176.870 -0.155 0.000 1.089 271 L CA 1.605 56.412 54.840 -0.053 0.000 0.757 271 L CB -0.648 41.318 42.059 -0.155 0.000 0.899 271 L HN 0.402 nan 8.230 nan 0.000 0.434 272 Q N -0.301 119.370 119.800 -0.215 0.000 2.311 272 Q HA -0.038 4.304 4.340 0.004 0.000 0.203 272 Q C 1.298 177.331 176.000 0.055 0.000 0.954 272 Q CA 0.704 56.339 55.803 -0.281 0.000 0.885 272 Q CB 0.182 28.787 28.738 -0.222 0.000 0.963 272 Q HN 0.620 nan 8.270 nan 0.000 0.471 273 S N -0.191 115.542 115.700 0.055 0.000 2.671 273 S HA 0.124 4.597 4.470 0.004 0.000 0.272 273 S C 0.364 175.024 174.600 0.101 0.000 1.174 273 S CA -0.727 57.525 58.200 0.086 0.000 1.004 273 S CB 0.733 63.957 63.200 0.040 0.000 1.077 273 S HN -0.049 nan 8.310 nan 0.000 0.553 274 D N -0.140 120.305 120.400 0.075 0.000 2.336 274 D HA 0.186 4.828 4.640 0.004 0.000 0.228 274 D C 1.220 177.546 176.300 0.044 0.000 1.120 274 D CA -0.073 53.969 54.000 0.071 0.000 0.839 274 D CB -0.091 40.741 40.800 0.053 0.000 0.932 274 D HN 0.380 nan 8.370 nan 0.000 0.509 275 L N 0.213 121.458 121.223 0.037 0.000 1.994 275 L HA 0.022 4.365 4.340 0.004 0.000 0.208 275 L C 0.619 177.483 176.870 -0.010 0.000 1.071 275 L CA 1.424 56.277 54.840 0.023 0.000 0.745 275 L CB 0.088 42.172 42.059 0.043 0.000 0.892 275 L HN -0.103 nan 8.230 nan 0.000 0.431 276 I N 0.550 121.102 120.570 -0.030 0.000 2.307 276 I HA 0.165 4.338 4.170 0.004 0.000 0.289 276 I C 0.008 176.014 176.117 -0.186 0.000 1.021 276 I CA -0.152 61.048 61.300 -0.168 0.000 1.224 276 I CB 0.995 38.829 38.000 -0.277 0.000 1.376 276 I HN 0.205 nan 8.210 nan 0.000 0.470 277 Q N 6.358 126.053 119.800 -0.174 0.000 2.286 277 Q HA 0.325 4.668 4.340 0.004 0.000 0.257 277 Q C -1.514 174.364 176.000 -0.203 0.000 0.941 277 Q CA -0.314 55.443 55.803 -0.077 0.000 0.912 277 Q CB 0.832 29.555 28.738 -0.025 0.000 1.192 277 Q HN 0.446 nan 8.270 nan 0.000 0.410 278 F N 3.279 123.277 119.950 0.081 0.000 2.415 278 F HA 0.391 4.920 4.527 0.004 0.000 0.348 278 F C 0.298 176.194 175.800 0.161 0.000 1.119 278 F CA -0.545 57.545 58.000 0.151 0.000 1.069 278 F CB 1.385 40.479 39.000 0.157 0.000 1.124 278 F HN 0.329 nan 8.300 nan 0.000 0.472 279 K N 6.013 126.590 120.400 0.296 0.000 2.483 279 K HA 0.398 4.721 4.320 0.004 0.000 0.256 279 K C -2.766 173.763 176.600 -0.120 0.000 0.961 279 K CA -2.188 54.157 56.287 0.097 0.000 0.873 279 K CB 1.622 34.139 32.500 0.030 0.000 1.107 279 K HN 0.205 nan 8.250 nan 0.000 0.432 280 P HA 0.052 nan 4.420 nan 0.000 0.274 280 P C -1.007 176.374 177.300 0.135 0.000 1.237 280 P CA -0.308 62.733 63.100 -0.098 0.000 0.793 280 P CB 0.717 32.308 31.700 -0.183 0.000 0.977 281 K N 1.479 121.948 120.400 0.116 0.000 2.530 281 K HA 0.028 4.350 4.320 0.004 0.000 0.280 281 K C 0.426 177.086 176.600 0.101 0.000 1.004 281 K CA 0.051 56.418 56.287 0.134 0.000 1.071 281 K CB -0.350 32.189 32.500 0.066 0.000 0.876 281 K HN 0.388 nan 8.250 nan 0.000 0.487 282 L N 5.531 126.770 121.223 0.027 0.000 2.529 282 L HA -0.005 4.337 4.340 0.004 0.000 0.287 282 L C -1.560 175.176 176.870 -0.222 0.000 1.241 282 L CA -1.374 53.362 54.840 -0.173 0.000 0.857 282 L CB -0.319 41.482 42.059 -0.429 0.000 1.113 282 L HN 0.507 nan 8.230 nan 0.000 0.504 283 P HA 0.015 nan 4.420 nan 0.000 0.269 283 P C 0.532 177.576 177.300 -0.427 0.000 1.209 283 P CA -0.210 62.667 63.100 -0.372 0.000 0.776 283 P CB 0.518 31.904 31.700 -0.524 0.000 0.876 284 T N 1.050 115.494 114.554 -0.183 0.000 2.685 284 T HA -0.172 4.181 4.350 0.004 0.000 0.268 284 T C 1.568 176.229 174.700 -0.064 0.000 1.034 284 T CA 1.828 63.878 62.100 -0.084 0.000 1.149 284 T CB -0.605 68.275 68.868 0.020 0.000 0.860 284 T HN 0.646 nan 8.240 nan 0.000 0.449 285 W N 2.419 123.710 121.300 -0.014 0.000 2.358 285 W HA -0.094 4.569 4.660 0.004 0.000 0.303 285 W C 1.991 178.465 176.519 -0.075 0.000 1.208 285 W CA 1.245 58.575 57.345 -0.026 0.000 1.274 285 W CB -0.895 28.556 29.460 -0.016 0.000 1.138 285 W HN 0.151 nan 8.180 nan 0.000 0.515 286 K N 1.703 121.544 120.400 -0.931 0.000 2.025 286 K HA -0.120 4.202 4.320 0.004 0.000 0.207 286 K C 1.981 178.318 176.600 -0.439 0.000 1.049 286 K CA 2.482 58.233 56.287 -0.895 0.000 0.933 286 K CB -0.885 30.807 32.500 -1.346 0.000 0.714 286 K HN 0.068 nan 8.250 nan 0.000 0.438 287 V N 1.899 121.616 119.914 -0.329 0.000 2.287 287 V HA -0.257 3.865 4.120 0.004 0.000 0.248 287 V C 2.499 178.621 176.094 0.046 0.000 1.053 287 V CA 2.031 64.271 62.300 -0.100 0.000 1.027 287 V CB -0.552 31.252 31.823 -0.031 0.000 0.646 287 V HN 0.310 nan 8.190 nan 0.000 0.447 288 R N 0.357 120.872 120.500 0.025 0.000 2.081 288 R HA -0.119 4.224 4.340 0.004 0.000 0.235 288 R C 2.440 178.779 176.300 0.064 0.000 1.131 288 R CA 1.630 57.778 56.100 0.080 0.000 0.960 288 R CB -1.105 29.245 30.300 0.083 0.000 0.856 288 R HN 0.548 nan 8.270 nan 0.000 0.436 289 A N 1.538 124.361 122.820 0.005 0.000 1.883 289 A HA -0.152 4.170 4.320 0.004 0.000 0.217 289 A C 2.352 179.878 177.584 -0.098 0.000 1.186 289 A CA 1.331 53.344 52.037 -0.039 0.000 0.624 289 A CB -0.608 18.341 19.000 -0.086 0.000 0.822 289 A HN 0.187 nan 8.150 nan 0.000 0.444 290 I N -2.089 118.358 120.570 -0.204 0.000 2.118 290 I HA -0.326 3.847 4.170 0.004 0.000 0.241 290 I C 2.231 178.185 176.117 -0.272 0.000 1.070 290 I CA 1.794 62.899 61.300 -0.325 0.000 1.327 290 I CB -0.379 37.326 38.000 -0.492 0.000 1.034 290 I HN 0.441 nan 8.210 nan 0.000 0.405 291 Y N -0.007 120.264 120.300 -0.049 0.000 2.546 291 Y HA -0.042 4.511 4.550 0.005 0.000 0.287 291 Y C 2.457 178.364 175.900 0.012 0.000 1.158 291 Y CA 0.414 58.506 58.100 -0.014 0.000 1.307 291 Y CB 0.000 38.449 38.460 -0.019 0.000 1.036 291 Y HN 0.218 nan 8.280 nan 0.000 0.532 292 Q N -1.099 118.785 119.800 0.139 0.000 2.302 292 Q HA -0.009 4.333 4.340 0.004 0.000 0.202 292 Q C 0.143 176.199 176.000 0.093 0.000 0.936 292 Q CA 0.197 56.067 55.803 0.111 0.000 0.886 292 Q CB 0.212 29.014 28.738 0.107 0.000 0.986 292 Q HN 0.272 nan 8.270 nan 0.000 0.487 293 F N 1.483 121.384 119.950 -0.080 0.000 2.403 293 F HA 0.050 4.580 4.527 0.004 0.000 0.320 293 F C 0.016 175.775 175.800 -0.068 0.000 1.176 293 F CA -0.114 57.821 58.000 -0.109 0.000 1.206 293 F CB 0.782 39.695 39.000 -0.146 0.000 1.235 293 F HN -0.145 nan 8.300 nan 0.000 0.565 294 D N 2.615 122.892 120.400 -0.205 0.000 2.308 294 D HA 0.259 4.902 4.640 0.004 0.000 0.242 294 D C -0.826 175.479 176.300 0.008 0.000 1.059 294 D CA -0.309 53.630 54.000 -0.101 0.000 0.830 294 D CB 1.646 42.339 40.800 -0.179 0.000 1.161 294 D HN 0.270 nan 8.370 nan 0.000 0.494 295 M N 2.899 122.513 119.600 0.024 0.000 2.111 295 M HA 0.499 4.982 4.480 0.004 0.000 0.351 295 M C -0.643 175.644 176.300 -0.022 0.000 1.214 295 M CA -0.424 54.895 55.300 0.032 0.000 1.120 295 M CB 0.406 33.039 32.600 0.055 0.000 1.443 295 M HN 0.382 nan 8.290 nan 0.000 0.429 296 A N 4.271 127.039 122.820 -0.088 0.000 2.287 296 A HA 0.728 5.050 4.320 0.004 0.000 0.273 296 A C -0.828 176.590 177.584 -0.276 0.000 1.091 296 A CA -0.668 51.259 52.037 -0.182 0.000 0.817 296 A CB 0.661 19.546 19.000 -0.191 0.000 1.069 296 A HN 0.662 nan 8.150 nan 0.000 0.492 297 V N 0.931 120.710 119.914 -0.224 0.000 2.487 297 V HA 0.372 4.495 4.120 0.004 0.000 0.298 297 V C -1.170 174.866 176.094 -0.098 0.000 1.028 297 V CA -0.242 61.970 62.300 -0.147 0.000 0.860 297 V CB 1.111 32.885 31.823 -0.081 0.000 0.991 297 V HN 0.765 nan 8.190 nan 0.000 0.427 298 Y N 3.033 123.191 120.300 -0.236 0.000 2.363 298 Y HA 0.555 5.108 4.550 0.004 0.000 0.325 298 Y C 0.082 176.029 175.900 0.078 0.000 0.984 298 Y CA -0.252 57.797 58.100 -0.085 0.000 1.248 298 Y CB 1.630 40.020 38.460 -0.117 0.000 1.116 298 Y HN 0.647 nan 8.280 nan 0.000 0.470 299 T N 7.751 122.291 114.554 -0.023 0.000 2.743 299 T HA 0.360 4.712 4.350 0.004 0.000 0.292 299 T C -0.153 174.536 174.700 -0.019 0.000 0.972 299 T CA -0.470 61.678 62.100 0.080 0.000 0.967 299 T CB 0.368 69.273 68.868 0.061 0.000 0.926 299 T HN 0.616 nan 8.240 nan 0.000 0.459 300 M N 4.473 124.153 119.600 0.133 0.000 2.151 300 M HA 0.380 4.863 4.480 0.004 0.000 0.349 300 M C -0.435 175.848 176.300 -0.028 0.000 1.284 300 M CA -0.236 55.088 55.300 0.039 0.000 1.173 300 M CB 0.059 32.804 32.600 0.242 0.000 1.469 300 M HN 0.451 nan 8.290 nan 0.000 0.439 301 I N 3.799 124.274 120.570 -0.158 0.000 2.297 301 I HA 0.297 4.470 4.170 0.004 0.000 0.291 301 I C -0.662 175.314 176.117 -0.235 0.000 1.033 301 I CA -0.301 60.931 61.300 -0.113 0.000 1.253 301 I CB 0.246 38.209 38.000 -0.062 0.000 1.396 301 I HN 0.437 nan 8.210 nan 0.000 0.476 302 F N 6.731 126.555 119.950 -0.210 0.000 2.385 302 F HA 0.587 5.116 4.527 0.004 0.000 0.336 302 F C -0.010 175.641 175.800 -0.248 0.000 1.100 302 F CA -0.429 57.373 58.000 -0.330 0.000 1.116 302 F CB 1.088 39.558 39.000 -0.883 0.000 1.166 302 F HN 0.198 nan 8.300 nan 0.000 0.511 303 L N 2.831 124.182 121.223 0.214 0.000 2.431 303 L HA 0.476 4.818 4.340 0.004 0.000 0.266 303 L C -0.804 176.189 176.870 0.205 0.000 0.978 303 L CA -0.877 54.073 54.840 0.183 0.000 0.822 303 L CB 2.182 44.252 42.059 0.019 0.000 1.310 303 L HN 0.400 nan 8.230 nan 0.000 0.409 304 K N 2.072 122.502 120.400 0.050 0.000 2.206 304 K HA 0.725 5.047 4.320 0.004 0.000 0.264 304 K C -1.570 174.840 176.600 -0.317 0.000 0.967 304 K CA -0.044 56.211 56.287 -0.054 0.000 0.844 304 K CB 0.831 33.221 32.500 -0.183 0.000 1.099 304 K HN 0.282 nan 8.250 nan 0.000 0.441 305 F N 4.822 124.940 119.950 0.280 0.000 2.522 305 F HA 0.388 4.917 4.527 0.004 0.000 0.324 305 F C -1.423 174.488 175.800 0.186 0.000 1.077 305 F CA -2.219 55.953 58.000 0.287 0.000 0.944 305 F CB 1.764 41.054 39.000 0.483 0.000 1.175 305 F HN 0.546 nan 8.300 nan 0.000 0.468 306 P HA -0.118 nan 4.420 nan 0.000 0.215 306 P C -0.579 176.814 177.300 0.155 0.000 1.157 306 P CA 1.566 64.778 63.100 0.186 0.000 0.868 306 P CB 0.161 31.952 31.700 0.153 0.000 0.788 307 R N -1.388 119.218 120.500 0.177 0.000 2.774 307 R HA 0.492 4.835 4.340 0.004 0.000 0.272 307 R C -0.625 175.646 176.300 -0.048 0.000 1.000 307 R CA -1.172 54.955 56.100 0.044 0.000 0.906 307 R CB 1.402 31.700 30.300 -0.002 0.000 1.227 307 R HN -0.151 nan 8.270 nan 0.000 0.468 308 K N 0.716 120.891 120.400 -0.376 0.000 2.154 308 K HA 0.255 4.577 4.320 0.004 0.000 0.264 308 K C -0.522 175.544 176.600 -0.891 0.000 1.008 308 K CA -0.503 55.093 56.287 -1.152 0.000 0.937 308 K CB 0.532 32.111 32.500 -1.535 0.000 1.002 308 K HN 0.745 nan 8.250 nan 0.000 0.469 309 F N -1.842 117.421 119.950 -1.146 0.000 2.974 309 F HA 0.353 4.883 4.527 0.005 0.000 0.357 309 F C -0.726 174.597 175.800 -0.794 0.000 1.114 309 F CA -1.338 56.233 58.000 -0.714 0.000 1.099 309 F CB -0.354 38.340 39.000 -0.511 0.000 1.205 309 F HN 0.563 nan 8.300 nan 0.000 0.535 310 W N 2.018 122.676 121.300 -1.071 0.000 2.415 310 W HA 0.862 5.525 4.660 0.004 0.000 0.355 310 W C -2.742 173.469 176.519 -0.514 0.000 1.161 310 W CA -2.817 53.933 57.345 -0.991 0.000 1.315 310 W CB -0.715 28.126 29.460 -1.032 0.000 1.261 310 W HN -0.328 nan 8.180 nan 0.000 0.636 311 P HA 0.138 nan 4.420 nan 0.000 0.269 311 P C -0.832 176.419 177.300 -0.081 0.000 1.209 311 P CA 0.042 63.072 63.100 -0.116 0.000 0.776 311 P CB 0.773 32.449 31.700 -0.040 0.000 0.876 312 E N 0.037 120.168 120.200 -0.114 0.000 2.416 312 E HA 0.654 5.007 4.350 0.004 0.000 0.273 312 E C -0.392 176.146 176.600 -0.103 0.000 0.935 312 E CA -0.832 55.513 56.400 -0.092 0.000 0.784 312 E CB 2.087 31.719 29.700 -0.113 0.000 1.301 312 E HN 0.672 nan 8.360 nan 0.000 0.454 313 G N 1.374 110.107 108.800 -0.113 0.000 2.498 313 G HA2 -0.187 3.775 3.960 0.004 0.000 0.651 313 G HA3 -0.187 3.775 3.960 0.004 0.000 0.651 313 G C -0.817 173.981 174.900 -0.170 0.000 1.284 313 G CA -0.648 44.377 45.100 -0.125 0.000 0.950 313 G HN 0.497 nan 8.290 nan 0.000 0.511 314 K N 0.652 120.934 120.400 -0.196 0.000 2.511 314 K HA 0.298 4.621 4.320 0.004 0.000 0.277 314 K C 1.603 177.923 176.600 -0.467 0.000 1.025 314 K CA 2.001 58.089 56.287 -0.332 0.000 1.112 314 K CB -0.493 31.826 32.500 -0.301 0.000 0.859 314 K HN 2.463 nan 8.250 nan 0.000 0.485 315 G N 3.817 112.240 108.800 -0.628 0.000 2.168 315 G HA2 -0.278 3.685 3.960 0.004 0.000 0.263 315 G HA3 -0.278 3.685 3.960 0.004 0.000 0.263 315 G C 0.673 175.499 174.900 -0.123 0.000 0.977 315 G CA 0.287 45.073 45.100 -0.524 0.000 0.659 315 G HN 0.657 nan 8.290 nan 0.000 0.533 316 R N 0.192 120.611 120.500 -0.135 0.000 2.300 316 R HA 0.203 4.546 4.340 0.004 0.000 0.199 316 R C 1.935 178.212 176.300 -0.040 0.000 0.920 316 R CA 0.736 56.803 56.100 -0.055 0.000 1.046 316 R CB -0.246 30.005 30.300 -0.082 0.000 0.984 316 R HN 0.732 nan 8.270 nan 0.000 0.493 317 E N -0.099 119.994 120.200 -0.178 0.000 2.077 317 E HA -0.092 4.261 4.350 0.004 0.000 0.193 317 E C -0.562 175.718 176.600 -0.533 0.000 0.989 317 E CA 0.909 57.030 56.400 -0.465 0.000 0.800 317 E CB 0.198 29.462 29.700 -0.727 0.000 0.746 317 E HN 0.066 nan 8.360 nan 0.000 0.452 318 F N 0.148 120.177 119.950 0.133 0.000 2.482 318 F HA 0.386 4.915 4.527 0.004 0.000 0.331 318 F C -0.369 175.656 175.800 0.375 0.000 1.115 318 F CA -1.230 56.887 58.000 0.196 0.000 0.955 318 F CB 1.403 40.517 39.000 0.190 0.000 1.136 318 F HN -0.113 nan 8.300 nan 0.000 0.452 319 F N 0.911 121.048 119.950 0.311 0.000 2.613 319 F HA 0.854 5.383 4.527 0.004 0.000 0.310 319 F C -1.988 174.006 175.800 0.322 0.000 1.085 319 F CA -1.423 56.750 58.000 0.289 0.000 0.945 319 F CB 1.359 40.535 39.000 0.293 0.000 1.298 319 F HN 0.165 nan 8.300 nan 0.000 0.455 320 L N 2.020 123.507 121.223 0.440 0.000 2.333 320 L HA 0.501 4.843 4.340 0.004 0.000 0.269 320 L C -1.586 175.575 176.870 0.486 0.000 1.010 320 L CA -1.242 53.805 54.840 0.346 0.000 0.818 320 L CB 2.159 44.339 42.059 0.201 0.000 1.306 320 L HN 0.727 nan 8.230 nan 0.000 0.430 321 Y N 1.284 121.758 120.300 0.291 0.000 2.328 321 Y HA 0.584 5.137 4.550 0.004 0.000 0.333 321 Y C -0.145 175.893 175.900 0.229 0.000 0.958 321 Y CA -1.308 56.957 58.100 0.275 0.000 1.167 321 Y CB 1.686 40.326 38.460 0.299 0.000 1.151 321 Y HN 0.556 nan 8.280 nan 0.000 0.470 322 A N 5.043 127.789 122.820 -0.124 0.000 3.126 322 A HA 0.373 4.696 4.320 0.004 0.000 0.268 322 A C 0.426 177.824 177.584 -0.311 0.000 1.605 322 A CA -0.045 51.920 52.037 -0.120 0.000 1.305 322 A CB -0.889 18.150 19.000 0.064 0.000 1.160 322 A HN 0.676 nan 8.150 nan 0.000 0.609 323 S N 0.675 116.091 115.700 -0.474 0.000 2.584 323 S HA 0.172 4.645 4.470 0.004 0.000 0.270 323 S C 1.592 176.138 174.600 -0.091 0.000 1.346 323 S CA 0.237 58.250 58.200 -0.312 0.000 1.018 323 S CB 0.602 63.775 63.200 -0.045 0.000 0.899 323 S HN 1.212 nan 8.310 nan 0.000 0.542 324 S N 2.748 118.424 115.700 -0.041 0.000 2.562 324 S HA 0.076 4.549 4.470 0.004 0.000 0.221 324 S C 0.739 175.335 174.600 -0.005 0.000 0.975 324 S CA -0.113 58.082 58.200 -0.009 0.000 0.918 324 S CB -0.218 62.982 63.200 0.000 0.000 0.772 324 S HN 0.745 nan 8.310 nan 0.000 0.531 325 R N 1.973 122.469 120.500 -0.007 0.000 2.233 325 R HA 0.325 4.668 4.340 0.004 0.000 0.334 325 R C -0.144 176.178 176.300 0.037 0.000 1.037 325 R CA -0.711 55.385 56.100 -0.006 0.000 0.920 325 R CB 0.486 30.735 30.300 -0.085 0.000 1.137 325 R HN 0.251 nan 8.270 nan 0.000 0.492 326 R N 2.938 123.459 120.500 0.034 0.000 2.504 326 R HA -0.048 4.294 4.340 0.004 0.000 0.291 326 R C 0.450 176.759 176.300 0.016 0.000 0.974 326 R CA 1.806 57.933 56.100 0.045 0.000 1.077 326 R CB 0.128 30.479 30.300 0.085 0.000 0.926 326 R HN 1.010 nan 8.270 nan 0.000 0.407 327 G N 3.427 112.134 108.800 -0.155 0.000 2.179 327 G HA2 -0.335 3.628 3.960 0.004 0.000 0.257 327 G HA3 -0.335 3.628 3.960 0.004 0.000 0.257 327 G C -0.433 174.298 174.900 -0.281 0.000 1.010 327 G CA 0.444 45.242 45.100 -0.504 0.000 0.736 327 G HN 0.726 nan 8.290 nan 0.000 0.513 328 Y N 0.873 121.046 120.300 -0.211 0.000 2.504 328 Y HA 0.452 5.005 4.550 0.005 0.000 0.351 328 Y C 1.021 176.944 175.900 0.039 0.000 0.988 328 Y CA -1.037 56.988 58.100 -0.125 0.000 1.239 328 Y CB -0.418 38.067 38.460 0.042 0.000 1.128 328 Y HN 0.370 nan 8.280 nan 0.000 0.525 329 Y N 2.909 122.988 120.300 -0.369 0.000 2.967 329 Y HA -0.314 4.238 4.550 0.004 0.000 0.208 329 Y C 1.487 177.372 175.900 -0.026 0.000 1.214 329 Y CA 0.629 58.544 58.100 -0.308 0.000 0.915 329 Y CB -1.121 37.155 38.460 -0.306 0.000 1.218 329 Y HN 0.828 nan 8.280 nan 0.000 0.472 330 G N -0.690 108.055 108.800 -0.093 0.000 2.545 330 G HA2 0.250 4.213 3.960 0.004 0.000 0.212 330 G HA3 0.250 4.213 3.960 0.004 0.000 0.212 330 G C 0.164 175.093 174.900 0.048 0.000 1.144 330 G CA 0.567 45.679 45.100 0.021 0.000 0.813 330 G HN 0.203 nan 8.290 nan 0.000 0.531 331 V N 0.669 120.469 119.914 -0.189 0.000 2.384 331 V HA 0.574 4.696 4.120 0.004 0.000 0.287 331 V C -1.166 174.694 176.094 -0.390 0.000 1.020 331 V CA -0.915 61.255 62.300 -0.216 0.000 0.850 331 V CB 1.006 32.567 31.823 -0.437 0.000 0.987 331 V HN 0.280 nan 8.190 nan 0.000 0.436 332 W N 2.598 123.653 121.300 -0.408 0.000 2.844 332 W HA 0.730 5.392 4.660 0.004 0.000 0.340 332 W C -0.151 175.993 176.519 -0.624 0.000 1.093 332 W CA -0.461 56.462 57.345 -0.703 0.000 1.212 332 W CB 1.694 30.230 29.460 -1.539 0.000 1.422 332 W HN 0.449 nan 8.180 nan 0.000 0.515 333 Q N 2.186 121.825 119.800 -0.268 0.000 2.331 333 Q HA 0.391 4.734 4.340 0.004 0.000 0.272 333 Q C -1.134 174.423 176.000 -0.738 0.000 1.062 333 Q CA -0.747 54.792 55.803 -0.440 0.000 0.806 333 Q CB 2.321 30.880 28.738 -0.298 0.000 1.312 333 Q HN 0.566 nan 8.270 nan 0.000 0.431 334 E N 1.952 121.704 120.200 -0.746 0.000 2.227 334 E HA 0.397 4.750 4.350 0.004 0.000 0.268 334 E C -1.281 174.832 176.600 -0.812 0.000 0.907 334 E CA -0.610 55.356 56.400 -0.724 0.000 0.786 334 E CB 0.870 30.347 29.700 -0.372 0.000 1.191 334 E HN 0.477 nan 8.360 nan 0.000 0.411 335 F N 1.482 121.392 119.950 -0.066 0.000 2.942 335 F HA 0.221 4.750 4.527 0.004 0.000 0.324 335 F C 1.104 176.823 175.800 -0.136 0.000 1.265 335 F CA -0.536 57.360 58.000 -0.174 0.000 1.255 335 F CB 0.212 39.188 39.000 -0.040 0.000 1.048 335 F HN 0.676 nan 8.300 nan 0.000 0.512 336 E N 0.411 120.590 120.200 -0.034 0.000 2.085 336 E HA -0.211 4.141 4.350 0.004 0.000 0.194 336 E C 1.525 178.036 176.600 -0.149 0.000 0.994 336 E CA 1.281 57.656 56.400 -0.043 0.000 0.801 336 E CB -0.154 29.509 29.700 -0.062 0.000 0.743 336 E HN 0.421 nan 8.360 nan 0.000 0.453 337 K N 0.496 120.702 120.400 -0.323 0.000 2.007 337 K HA -0.112 4.211 4.320 0.004 0.000 0.206 337 K C 2.327 178.565 176.600 -0.604 0.000 1.047 337 K CA 1.592 57.553 56.287 -0.544 0.000 0.937 337 K CB -0.113 31.834 32.500 -0.922 0.000 0.718 337 K HN 0.097 nan 8.250 nan 0.000 0.438 338 Q N -0.252 119.167 119.800 -0.635 0.000 1.990 338 Q HA -0.083 4.259 4.340 0.004 0.000 0.200 338 Q C 0.214 175.958 176.000 -0.427 0.000 0.980 338 Q CA 1.474 56.898 55.803 -0.631 0.000 0.832 338 Q CB 0.070 28.209 28.738 -0.999 0.000 0.897 338 Q HN 0.374 nan 8.270 nan 0.000 0.427 339 Y N -0.097 120.264 120.300 0.102 0.000 2.658 339 Y HA 0.390 4.943 4.550 0.005 0.000 0.362 339 Y C -2.238 173.729 175.900 0.112 0.000 1.017 339 Y CA -2.940 55.225 58.100 0.109 0.000 1.134 339 Y CB 0.661 39.183 38.460 0.103 0.000 1.144 339 Y HN 0.036 nan 8.280 nan 0.000 0.655 340 P HA -0.002 nan 4.420 nan 0.000 0.269 340 P C 0.026 177.398 177.300 0.120 0.000 1.209 340 P CA 0.271 63.436 63.100 0.108 0.000 0.776 340 P CB 0.614 32.349 31.700 0.059 0.000 0.876 341 D N 0.421 120.879 120.400 0.096 0.000 2.751 341 D HA -0.227 4.416 4.640 0.004 0.000 0.233 341 D C 0.756 177.125 176.300 0.115 0.000 1.149 341 D CA 1.337 55.385 54.000 0.080 0.000 0.682 341 D CB -1.080 39.748 40.800 0.047 0.000 1.068 341 D HN 0.510 nan 8.370 nan 0.000 0.429 342 A N 0.145 123.075 122.820 0.184 0.000 2.035 342 A HA 0.118 4.441 4.320 0.004 0.000 0.208 342 A C 1.059 178.796 177.584 0.254 0.000 1.206 342 A CA 0.742 52.899 52.037 0.199 0.000 0.773 342 A CB 0.453 19.602 19.000 0.249 0.000 0.878 342 A HN 0.197 nan 8.150 nan 0.000 0.469 343 N N -1.089 117.833 118.700 0.370 0.000 2.816 343 N HA -0.114 4.628 4.740 0.004 0.000 0.247 343 N C -0.781 175.137 175.510 0.680 0.000 1.100 343 N CA 0.961 54.347 53.050 0.561 0.000 0.687 343 N CB -1.793 36.939 38.487 0.408 0.000 1.003 343 N HN 0.249 nan 8.380 nan 0.000 0.554 344 V N 0.739 121.017 119.914 0.605 0.000 2.581 344 V HA 0.620 4.742 4.120 0.004 0.000 0.303 344 V C 0.546 176.904 176.094 0.440 0.000 1.041 344 V CA -0.663 61.983 62.300 0.577 0.000 0.907 344 V CB 2.338 34.524 31.823 0.604 0.000 0.994 344 V HN 0.147 nan 8.190 nan 0.000 0.442 345 L N 4.491 125.933 121.223 0.365 0.000 2.354 345 L HA 0.629 4.971 4.340 0.004 0.000 0.269 345 L C -1.155 175.885 176.870 0.283 0.000 1.005 345 L CA -0.820 54.127 54.840 0.177 0.000 0.819 345 L CB 2.094 44.201 42.059 0.081 0.000 1.311 345 L HN 0.436 nan 8.230 nan 0.000 0.423 346 L N 3.276 124.587 121.223 0.148 0.000 2.319 346 L HA 0.605 4.948 4.340 0.004 0.000 0.281 346 L C -0.938 175.755 176.870 -0.295 0.000 1.005 346 L CA -0.304 54.464 54.840 -0.120 0.000 0.828 346 L CB 1.735 43.804 42.059 0.016 0.000 1.227 346 L HN 0.340 nan 8.230 nan 0.000 0.415 347 V N 5.067 124.655 119.914 -0.543 0.000 2.483 347 V HA 0.674 4.796 4.120 0.004 0.000 0.295 347 V C -0.247 175.556 176.094 -0.486 0.000 1.035 347 V CA 0.000 61.755 62.300 -0.909 0.000 0.896 347 V CB 2.019 32.855 31.823 -1.645 0.000 0.986 347 V HN 0.934 nan 8.190 nan 0.000 0.447 348 T N 6.540 120.859 114.554 -0.391 0.000 2.797 348 T HA 0.650 5.002 4.350 0.004 0.000 0.279 348 T C -0.383 174.179 174.700 -0.230 0.000 0.991 348 T CA -0.282 61.668 62.100 -0.251 0.000 0.979 348 T CB 1.367 70.178 68.868 -0.095 0.000 0.943 348 T HN 0.958 nan 8.240 nan 0.000 0.444 349 V N 0.623 120.403 119.914 -0.223 0.000 3.113 349 V HA 1.052 5.175 4.120 0.004 0.000 0.316 349 V C -0.232 175.807 176.094 -0.093 0.000 1.125 349 V CA -0.851 61.356 62.300 -0.156 0.000 1.026 349 V CB 1.798 33.465 31.823 -0.261 0.000 1.080 349 V HN 1.089 nan 8.190 nan 0.000 0.444 350 T N -2.583 111.978 114.554 0.012 0.000 2.693 350 T HA 0.549 4.902 4.350 0.004 0.000 0.304 350 T C -0.197 174.507 174.700 0.005 0.000 1.471 350 T CA 0.473 62.578 62.100 0.009 0.000 0.993 350 T CB 1.297 70.198 68.868 0.054 0.000 1.554 350 T HN 1.798 nan 8.240 nan 0.000 0.496 351 D N 0.416 120.790 120.400 -0.044 0.000 3.955 351 D HA -0.247 4.396 4.640 0.004 0.000 0.142 351 D C 1.173 177.397 176.300 -0.128 0.000 0.877 351 D CA 2.115 56.071 54.000 -0.074 0.000 1.100 351 D CB -1.307 39.488 40.800 -0.008 0.000 0.533 351 D HN 0.845 nan 8.370 nan 0.000 0.546 352 E N -0.019 120.130 120.200 -0.085 0.000 2.047 352 E HA -0.134 4.219 4.350 0.004 0.000 0.191 352 E C 1.962 178.504 176.600 -0.098 0.000 0.987 352 E CA 1.048 57.385 56.400 -0.105 0.000 0.799 352 E CB -0.149 29.521 29.700 -0.051 0.000 0.752 352 E HN 0.358 nan 8.360 nan 0.000 0.449 353 E N 0.716 120.877 120.200 -0.065 0.000 2.118 353 E HA -0.146 4.206 4.350 0.004 0.000 0.195 353 E C 2.234 178.778 176.600 -0.094 0.000 0.992 353 E CA 0.740 57.090 56.400 -0.083 0.000 0.804 353 E CB -0.178 29.440 29.700 -0.137 0.000 0.741 353 E HN 0.056 nan 8.360 nan 0.000 0.458 354 S N 0.475 116.116 115.700 -0.098 0.000 2.359 354 S HA -0.155 4.318 4.470 0.004 0.000 0.224 354 S C 1.952 176.504 174.600 -0.079 0.000 1.035 354 S CA 1.156 59.314 58.200 -0.070 0.000 1.018 354 S CB -0.105 63.053 63.200 -0.070 0.000 0.876 354 S HN 0.241 nan 8.310 nan 0.000 0.448 355 R N 0.564 120.913 120.500 -0.251 0.000 2.081 355 R HA -0.001 4.342 4.340 0.004 0.000 0.235 355 R C 2.646 178.906 176.300 -0.065 0.000 1.131 355 R CA 1.212 57.060 56.100 -0.419 0.000 0.960 355 R CB -0.233 29.595 30.300 -0.787 0.000 0.856 355 R HN 0.282 nan 8.270 nan 0.000 0.436 356 R N 0.887 121.363 120.500 -0.040 0.000 2.073 356 R HA -0.122 4.221 4.340 0.004 0.000 0.234 356 R C 2.177 178.528 176.300 0.085 0.000 1.134 356 R CA 1.547 57.671 56.100 0.040 0.000 0.952 356 R CB -0.245 30.074 30.300 0.033 0.000 0.850 356 R HN 0.173 nan 8.270 nan 0.000 0.433 357 I N 0.895 121.505 120.570 0.066 0.000 2.179 357 I HA -0.245 3.927 4.170 0.004 0.000 0.242 357 I C 2.156 178.349 176.117 0.127 0.000 1.088 357 I CA 1.437 62.793 61.300 0.094 0.000 1.357 357 I CB -0.268 37.769 38.000 0.062 0.000 1.051 357 I HN 0.296 nan 8.210 nan 0.000 0.409 358 E N 0.389 120.688 120.200 0.164 0.000 2.171 358 E HA -0.289 4.063 4.350 0.004 0.000 0.197 358 E C 1.647 178.361 176.600 0.188 0.000 0.997 358 E CA 1.092 57.617 56.400 0.209 0.000 0.810 358 E CB -0.142 29.770 29.700 0.354 0.000 0.738 358 E HN 0.606 nan 8.360 nan 0.000 0.467 359 Q N 0.342 120.265 119.800 0.205 0.000 2.247 359 Q HA 0.009 4.352 4.340 0.004 0.000 0.205 359 Q C 0.132 176.201 176.000 0.117 0.000 0.896 359 Q CA -0.004 55.899 55.803 0.168 0.000 0.950 359 Q CB 0.280 29.144 28.738 0.210 0.000 1.054 359 Q HN 0.303 nan 8.270 nan 0.000 0.482 360 Q N -1.263 118.602 119.800 0.109 0.000 2.528 360 Q HA 0.530 4.872 4.340 0.004 0.000 0.289 360 Q C -0.562 175.488 176.000 0.083 0.000 1.091 360 Q CA -0.965 54.893 55.803 0.091 0.000 0.797 360 Q CB 1.186 29.983 28.738 0.098 0.000 1.466 360 Q HN 0.024 nan 8.270 nan 0.000 0.436 361 S N 0.070 115.812 115.700 0.071 0.000 2.584 361 S HA 0.027 4.500 4.470 0.004 0.000 0.270 361 S C 0.101 174.743 174.600 0.069 0.000 1.346 361 S CA 0.137 58.375 58.200 0.063 0.000 1.018 361 S CB 0.558 63.790 63.200 0.053 0.000 0.899 361 S HN 0.665 nan 8.310 nan 0.000 0.542 362 D N 0.926 121.364 120.400 0.062 0.000 2.190 362 D HA -0.093 4.550 4.640 0.004 0.000 0.200 362 D C 1.818 178.157 176.300 0.065 0.000 0.992 362 D CA 1.381 55.420 54.000 0.065 0.000 0.854 362 D CB -0.048 40.788 40.800 0.060 0.000 0.936 362 D HN 0.626 nan 8.370 nan 0.000 0.462 363 E N -0.026 120.210 120.200 0.060 0.000 2.112 363 E HA -0.113 4.239 4.350 0.004 0.000 0.190 363 E C 2.063 178.701 176.600 0.064 0.000 0.979 363 E CA 0.431 56.865 56.400 0.057 0.000 0.814 363 E CB -0.219 29.510 29.700 0.049 0.000 0.762 363 E HN 0.245 nan 8.360 nan 0.000 0.460 364 Q N 0.493 120.336 119.800 0.070 0.000 2.077 364 Q HA -0.118 4.224 4.340 0.004 0.000 0.206 364 Q C 2.082 178.142 176.000 0.100 0.000 0.989 364 Q CA 2.283 58.136 55.803 0.083 0.000 0.853 364 Q CB -0.496 28.294 28.738 0.087 0.000 0.907 364 Q HN 0.188 nan 8.270 nan 0.000 0.418 365 T N 0.096 114.713 114.554 0.105 0.000 2.746 365 T HA -0.160 4.192 4.350 0.004 0.000 0.267 365 T C 1.616 176.355 174.700 0.065 0.000 1.039 365 T CA 1.496 63.671 62.100 0.124 0.000 1.142 365 T CB -0.217 68.730 68.868 0.132 0.000 0.866 365 T HN 0.294 nan 8.240 nan 0.000 0.444 366 K N 1.009 121.442 120.400 0.055 0.000 2.057 366 K HA -0.056 4.266 4.320 0.004 0.000 0.207 366 K C 2.507 179.130 176.600 0.037 0.000 1.049 366 K CA 1.178 57.489 56.287 0.039 0.000 0.931 366 K CB -0.355 32.175 32.500 0.050 0.000 0.714 366 K HN 0.268 nan 8.250 nan 0.000 0.440 367 A N 1.541 124.393 122.820 0.053 0.000 1.859 367 A HA -0.278 4.045 4.320 0.004 0.000 0.217 367 A C 1.901 179.517 177.584 0.053 0.000 1.198 367 A CA 2.116 54.188 52.037 0.059 0.000 0.629 367 A CB -0.807 18.235 19.000 0.069 0.000 0.830 367 A HN 0.514 nan 8.150 nan 0.000 0.446 368 E N -0.483 119.759 120.200 0.069 0.000 2.086 368 E HA -0.236 4.116 4.350 0.004 0.000 0.200 368 E C 1.943 178.472 176.600 -0.119 0.000 1.012 368 E CA 1.636 58.086 56.400 0.084 0.000 0.812 368 E CB -0.411 29.419 29.700 0.216 0.000 0.743 368 E HN 0.731 nan 8.360 nan 0.000 0.453 369 I N 0.453 120.848 120.570 -0.292 0.000 2.315 369 I HA -0.256 3.917 4.170 0.004 0.000 0.248 369 I C 2.368 178.460 176.117 -0.041 0.000 1.117 369 I CA 0.640 61.732 61.300 -0.347 0.000 1.404 369 I CB -0.224 37.620 38.000 -0.259 0.000 1.071 369 I HN 0.183 nan 8.210 nan 0.000 0.419 370 M N 0.054 119.669 119.600 0.026 0.000 2.159 370 M HA -0.222 4.260 4.480 0.004 0.000 0.263 370 M C 2.232 178.545 176.300 0.023 0.000 1.063 370 M CA 1.703 57.041 55.300 0.064 0.000 1.110 370 M CB -1.170 31.475 32.600 0.074 0.000 1.374 370 M HN 0.326 nan 8.290 nan 0.000 0.411 371 Q N -0.599 119.218 119.800 0.027 0.000 2.046 371 Q HA -0.123 4.220 4.340 0.004 0.000 0.200 371 Q C 2.241 178.251 176.000 0.017 0.000 0.975 371 Q CA 1.400 57.229 55.803 0.044 0.000 0.836 371 Q CB -0.078 28.718 28.738 0.098 0.000 0.896 371 Q HN 0.309 nan 8.270 nan 0.000 0.428 372 V N 1.169 121.075 119.914 -0.013 0.000 2.287 372 V HA -0.283 3.839 4.120 0.004 0.000 0.248 372 V C 2.217 178.146 176.094 -0.275 0.000 1.053 372 V CA 1.609 63.812 62.300 -0.161 0.000 1.027 372 V CB -0.456 31.256 31.823 -0.186 0.000 0.646 372 V HN 0.353 nan 8.190 nan 0.000 0.447 373 L N -0.857 120.275 121.223 -0.152 0.000 2.093 373 L HA -0.158 4.185 4.340 0.004 0.000 0.208 373 L C 2.720 179.569 176.870 -0.034 0.000 1.085 373 L CA 1.544 56.325 54.840 -0.098 0.000 0.755 373 L CB -0.484 41.588 42.059 0.020 0.000 0.904 373 L HN 0.214 nan 8.230 nan 0.000 0.435 374 R N -0.151 120.313 120.500 -0.059 0.000 2.115 374 R HA -0.116 4.227 4.340 0.004 0.000 0.230 374 R C 2.235 178.525 176.300 -0.017 0.000 1.111 374 R CA 0.988 57.062 56.100 -0.043 0.000 0.976 374 R CB -0.053 30.224 30.300 -0.039 0.000 0.870 374 R HN 0.284 nan 8.270 nan 0.000 0.445 375 K N -0.099 120.285 120.400 -0.026 0.000 2.217 375 K HA -0.036 4.287 4.320 0.004 0.000 0.202 375 K C 1.927 178.511 176.600 -0.028 0.000 1.051 375 K CA 1.087 57.379 56.287 0.008 0.000 0.952 375 K CB 0.076 32.622 32.500 0.078 0.000 0.736 375 K HN 0.166 nan 8.250 nan 0.000 0.453 376 M N -0.594 118.901 119.600 -0.176 0.000 2.288 376 M HA -0.018 4.465 4.480 0.004 0.000 0.266 376 M C -0.080 175.904 176.300 -0.527 0.000 1.072 376 M CA 1.237 56.296 55.300 -0.401 0.000 1.132 376 M CB 0.437 32.505 32.600 -0.888 0.000 1.386 376 M HN -0.068 nan 8.290 nan 0.000 0.432 377 F N -0.837 119.115 119.950 0.004 0.000 2.531 377 F HA 0.321 4.851 4.527 0.004 0.000 0.333 377 F C -2.006 173.783 175.800 -0.018 0.000 1.292 377 F CA -1.942 56.077 58.000 0.032 0.000 1.184 377 F CB 0.042 39.068 39.000 0.044 0.000 1.426 377 F HN -0.088 nan 8.300 nan 0.000 0.559 378 P HA -0.011 nan 4.420 nan 0.000 0.220 378 P C 1.928 179.256 177.300 0.046 0.000 1.152 378 P CA 0.942 64.072 63.100 0.050 0.000 0.812 378 P CB 0.326 32.042 31.700 0.027 0.000 0.792 379 G N -0.016 108.824 108.800 0.066 0.000 2.470 379 G HA2 -0.142 3.820 3.960 0.004 0.000 0.220 379 G HA3 -0.142 3.820 3.960 0.004 0.000 0.220 379 G C 0.774 175.695 174.900 0.036 0.000 1.121 379 G CA 0.542 45.670 45.100 0.047 0.000 0.766 379 G HN 0.284 nan 8.290 nan 0.000 0.553 380 K N 0.023 120.455 120.400 0.053 0.000 2.240 380 K HA 0.279 4.601 4.320 0.004 0.000 0.237 380 K C -1.159 175.411 176.600 -0.050 0.000 1.027 380 K CA -0.733 55.556 56.287 0.002 0.000 0.937 380 K CB 1.158 33.662 32.500 0.008 0.000 1.171 380 K HN -0.052 nan 8.250 nan 0.000 0.479 381 D N 1.778 122.127 120.400 -0.086 0.000 2.477 381 D HA 0.159 4.801 4.640 0.004 0.000 0.239 381 D C -1.089 175.097 176.300 -0.190 0.000 1.102 381 D CA -0.405 53.532 54.000 -0.104 0.000 0.901 381 D CB 0.963 41.725 40.800 -0.063 0.000 1.026 381 D HN 0.063 nan 8.370 nan 0.000 0.515 382 V N 6.208 125.945 119.914 -0.296 0.000 2.389 382 V HA 0.257 4.380 4.120 0.004 0.000 0.264 382 V C -1.705 174.206 176.094 -0.304 0.000 1.049 382 V CA -1.120 60.829 62.300 -0.584 0.000 0.932 382 V CB 0.861 32.186 31.823 -0.831 0.000 1.011 382 V HN 0.485 nan 8.190 nan 0.000 0.475 383 P HA 0.261 nan 4.420 nan 0.000 0.277 383 P C -0.512 176.898 177.300 0.182 0.000 1.240 383 P CA -0.588 62.537 63.100 0.042 0.000 0.798 383 P CB 0.794 32.571 31.700 0.128 0.000 0.979 384 D N 0.217 120.714 120.400 0.162 0.000 2.449 384 D HA 0.158 4.801 4.640 0.004 0.000 0.236 384 D C 0.458 176.919 176.300 0.267 0.000 1.149 384 D CA 0.534 54.652 54.000 0.197 0.000 0.878 384 D CB 0.319 41.183 40.800 0.106 0.000 1.198 384 D HN 0.377 nan 8.370 nan 0.000 0.446 385 A N 1.514 124.431 122.820 0.161 0.000 2.450 385 A HA 0.226 4.548 4.320 0.004 0.000 0.255 385 A C 1.445 178.984 177.584 -0.074 0.000 1.096 385 A CA 0.023 51.922 52.037 -0.231 0.000 0.778 385 A CB 0.099 18.817 19.000 -0.470 0.000 1.031 385 A HN 0.625 nan 8.150 nan 0.000 0.494 386 T N -0.288 114.221 114.554 -0.074 0.000 2.985 386 T HA 0.080 4.433 4.350 0.004 0.000 0.266 386 T C 0.072 174.749 174.700 -0.037 0.000 1.076 386 T CA 1.418 63.500 62.100 -0.029 0.000 1.135 386 T CB -0.353 68.504 68.868 -0.019 0.000 0.890 386 T HN 0.641 nan 8.240 nan 0.000 0.480 387 D N -0.151 120.218 120.400 -0.051 0.000 2.879 387 D HA 0.663 5.305 4.640 0.004 0.000 0.236 387 D C -1.527 174.900 176.300 0.213 0.000 1.171 387 D CA -0.517 53.506 54.000 0.037 0.000 0.868 387 D CB 2.498 43.225 40.800 -0.122 0.000 1.598 387 D HN 0.307 nan 8.370 nan 0.000 0.497 388 I N 1.954 122.671 120.570 0.245 0.000 2.545 388 I HA 0.549 4.722 4.170 0.004 0.000 0.292 388 I C -1.963 174.271 176.117 0.194 0.000 1.040 388 I CA -1.119 60.306 61.300 0.209 0.000 1.068 388 I CB 1.483 39.539 38.000 0.094 0.000 1.251 388 I HN 0.282 nan 8.210 nan 0.000 0.424 389 L N 8.618 129.850 121.223 0.015 0.000 2.349 389 L HA 0.605 4.948 4.340 0.004 0.000 0.278 389 L C -1.539 175.340 176.870 0.015 0.000 0.996 389 L CA -0.376 54.441 54.840 -0.039 0.000 0.825 389 L CB 1.690 43.564 42.059 -0.308 0.000 1.243 389 L HN 0.345 nan 8.230 nan 0.000 0.412 390 V N 6.673 126.612 119.914 0.042 0.000 2.325 390 V HA 0.457 4.580 4.120 0.004 0.000 0.280 390 V C -2.173 173.954 176.094 0.054 0.000 1.016 390 V CA -1.209 61.130 62.300 0.064 0.000 0.818 390 V CB 1.125 32.990 31.823 0.070 0.000 1.019 390 V HN 0.714 nan 8.190 nan 0.000 0.434 391 P HA 0.405 nan 4.420 nan 0.000 0.282 391 P C -0.329 176.981 177.300 0.016 0.000 1.262 391 P CA -0.310 62.784 63.100 -0.009 0.000 0.773 391 P CB 0.494 32.257 31.700 0.106 0.000 0.879 392 R N 2.633 123.082 120.500 -0.085 0.000 3.256 392 R HA 0.189 4.532 4.340 0.004 0.000 0.263 392 R C 0.241 176.572 176.300 0.051 0.000 1.388 392 R CA -0.140 55.987 56.100 0.045 0.000 1.580 392 R CB -0.116 30.206 30.300 0.038 0.000 1.255 392 R HN 0.601 nan 8.270 nan 0.000 0.640 393 W N -0.108 121.285 121.300 0.155 0.000 2.381 393 W HA -0.161 4.501 4.660 0.004 0.000 0.301 393 W C 1.822 178.478 176.519 0.229 0.000 1.205 393 W CA 0.357 57.797 57.345 0.158 0.000 1.285 393 W CB -0.124 29.414 29.460 0.129 0.000 1.133 393 W HN 0.569 nan 8.180 nan 0.000 0.521 394 W N 1.028 122.494 121.300 0.278 0.000 2.358 394 W HA -0.196 4.467 4.660 0.004 0.000 0.303 394 W C 2.105 178.696 176.519 0.121 0.000 1.208 394 W CA 2.179 59.627 57.345 0.171 0.000 1.274 394 W CB -0.715 28.813 29.460 0.114 0.000 1.138 394 W HN -0.341 nan 8.180 nan 0.000 0.515 395 S N -0.232 115.444 115.700 -0.041 0.000 2.522 395 S HA -0.096 4.377 4.470 0.004 0.000 0.227 395 S C 0.258 174.749 174.600 -0.183 0.000 0.986 395 S CA 0.430 58.465 58.200 -0.275 0.000 0.929 395 S CB -0.419 62.695 63.200 -0.143 0.000 0.769 395 S HN 0.167 nan 8.310 nan 0.000 0.529 396 D N 1.956 122.329 120.400 -0.045 0.000 2.317 396 D HA 0.057 4.700 4.640 0.004 0.000 0.252 396 D C 1.251 177.509 176.300 -0.069 0.000 1.174 396 D CA -0.308 53.673 54.000 -0.030 0.000 0.866 396 D CB 0.767 41.671 40.800 0.172 0.000 1.127 396 D HN 0.298 nan 8.370 nan 0.000 0.467 397 R N 3.320 123.637 120.500 -0.305 0.000 2.237 397 R HA -0.055 4.287 4.340 0.004 0.000 0.219 397 R C 1.146 177.339 176.300 -0.178 0.000 1.080 397 R CA 0.910 56.829 56.100 -0.302 0.000 0.995 397 R CB -0.324 29.732 30.300 -0.405 0.000 0.875 397 R HN 0.391 nan 8.270 nan 0.000 0.462 398 F N -0.794 119.088 119.950 -0.113 0.000 2.797 398 F HA 0.185 4.715 4.527 0.004 0.000 0.302 398 F C 0.732 176.102 175.800 -0.717 0.000 1.130 398 F CA -0.108 57.649 58.000 -0.404 0.000 1.387 398 F CB 0.295 38.995 39.000 -0.500 0.000 1.107 398 F HN -0.051 nan 8.300 nan 0.000 0.577 399 Y N -1.769 118.685 120.300 0.257 0.000 2.844 399 Y HA 0.154 4.707 4.550 0.004 0.000 0.256 399 Y C 0.825 176.849 175.900 0.206 0.000 1.134 399 Y CA -0.733 57.536 58.100 0.282 0.000 1.209 399 Y CB 0.181 38.944 38.460 0.506 0.000 1.418 399 Y HN -0.387 nan 8.280 nan 0.000 0.459 400 K N 1.240 121.830 120.400 0.317 0.000 3.035 400 K HA -0.135 4.188 4.320 0.004 0.000 0.262 400 K C 0.142 176.954 176.600 0.353 0.000 1.024 400 K CA 1.163 57.588 56.287 0.230 0.000 0.748 400 K CB -1.777 30.798 32.500 0.125 0.000 1.247 400 K HN 0.821 nan 8.250 nan 0.000 0.482 401 G N -2.336 106.707 108.800 0.405 0.000 2.369 401 G HA2 0.099 4.061 3.960 0.004 0.000 0.295 401 G HA3 0.099 4.061 3.960 0.004 0.000 0.295 401 G C 0.445 175.438 174.900 0.155 0.000 1.298 401 G CA 0.456 45.724 45.100 0.281 0.000 0.940 401 G HN 0.193 nan 8.290 nan 0.000 0.536 402 T N -2.630 111.856 114.554 -0.114 0.000 3.056 402 T HA 0.634 4.986 4.350 0.004 0.000 0.241 402 T C 0.555 175.142 174.700 -0.189 0.000 1.006 402 T CA 1.623 63.519 62.100 -0.339 0.000 1.115 402 T CB 0.064 68.630 68.868 -0.502 0.000 0.939 402 T HN 1.804 nan 8.240 nan 0.000 0.462 403 F N 0.807 120.723 119.950 -0.056 0.000 2.741 403 F HA 0.746 5.275 4.527 0.005 0.000 0.311 403 F C -0.403 175.410 175.800 0.022 0.000 1.149 403 F CA -1.631 56.342 58.000 -0.045 0.000 0.930 403 F CB 0.790 39.697 39.000 -0.156 0.000 1.312 403 F HN 0.126 nan 8.300 nan 0.000 0.450 404 S N 1.164 117.071 115.700 0.344 0.000 2.585 404 S HA 0.550 5.023 4.470 0.004 0.000 0.273 404 S C -0.737 174.051 174.600 0.312 0.000 1.339 404 S CA -0.293 58.105 58.200 0.329 0.000 1.028 404 S CB 1.157 64.659 63.200 0.503 0.000 0.906 404 S HN 0.855 nan 8.310 nan 0.000 0.528 405 N N 0.653 119.419 118.700 0.110 0.000 2.310 405 N HA 0.230 4.973 4.740 0.004 0.000 0.292 405 N C -1.758 173.486 175.510 -0.443 0.000 1.049 405 N CA -0.609 52.434 53.050 -0.012 0.000 0.849 405 N CB 1.030 39.523 38.487 0.010 0.000 1.532 405 N HN 0.814 nan 8.380 nan 0.000 0.479 406 W N 6.638 127.632 121.300 -0.512 0.000 2.529 406 W HA 0.307 4.969 4.660 0.004 0.000 0.319 406 W C -2.448 173.752 176.519 -0.531 0.000 1.362 406 W CA -1.406 55.510 57.345 -0.714 0.000 1.348 406 W CB 0.219 29.514 29.460 -0.276 0.000 1.403 406 W HN 0.435 nan 8.180 nan 0.000 0.519 407 P HA 0.093 nan 4.420 nan 0.000 0.283 407 P C -0.601 176.730 177.300 0.051 0.000 1.271 407 P CA -0.559 62.466 63.100 -0.125 0.000 0.841 407 P CB 1.688 33.267 31.700 -0.201 0.000 1.122 408 V N 1.066 120.981 119.914 0.001 0.000 2.529 408 V HA 0.383 4.506 4.120 0.004 0.000 0.292 408 V C 1.242 177.364 176.094 0.048 0.000 1.028 408 V CA 1.829 64.141 62.300 0.019 0.000 1.074 408 V CB -0.737 31.071 31.823 -0.026 0.000 0.958 408 V HN 1.013 nan 8.190 nan 0.000 0.481 409 G N 4.119 112.970 108.800 0.085 0.000 2.179 409 G HA2 -0.169 3.793 3.960 0.004 0.000 0.220 409 G HA3 -0.169 3.793 3.960 0.004 0.000 0.220 409 G C -0.099 174.889 174.900 0.147 0.000 0.990 409 G CA -0.065 45.090 45.100 0.093 0.000 0.646 409 G HN 1.317 nan 8.290 nan 0.000 0.517 410 V N 2.915 122.965 119.914 0.227 0.000 2.350 410 V HA 0.507 4.629 4.120 0.004 0.000 0.276 410 V C 0.517 176.903 176.094 0.486 0.000 1.028 410 V CA -0.487 61.989 62.300 0.293 0.000 0.860 410 V CB 1.015 32.960 31.823 0.203 0.000 0.990 410 V HN 0.619 nan 8.190 nan 0.000 0.453 411 N N 4.691 123.616 118.700 0.374 0.000 2.405 411 N HA 0.230 4.973 4.740 0.004 0.000 0.269 411 N C 0.839 176.659 175.510 0.517 0.000 1.249 411 N CA -0.873 52.413 53.050 0.395 0.000 0.974 411 N CB 0.556 39.199 38.487 0.260 0.000 1.204 411 N HN 0.279 nan 8.380 nan 0.000 0.565 412 R N -1.328 119.444 120.500 0.453 0.000 2.193 412 R HA -0.091 4.252 4.340 0.004 0.000 0.229 412 R C 1.563 178.088 176.300 0.375 0.000 1.110 412 R CA 1.090 57.475 56.100 0.475 0.000 0.988 412 R CB -0.961 29.520 30.300 0.303 0.000 0.871 412 R HN 0.706 nan 8.270 nan 0.000 0.458 413 Y N 1.498 121.915 120.300 0.194 0.000 2.153 413 Y HA -0.155 4.397 4.550 0.004 0.000 0.289 413 Y C 1.812 177.772 175.900 0.101 0.000 1.127 413 Y CA 2.132 60.301 58.100 0.115 0.000 1.131 413 Y CB -0.181 38.323 38.460 0.073 0.000 0.995 413 Y HN 0.275 nan 8.280 nan 0.000 0.505 414 E N -1.520 118.739 120.200 0.098 0.000 2.204 414 E HA -0.288 4.065 4.350 0.004 0.000 0.194 414 E C 1.961 178.515 176.600 -0.077 0.000 0.989 414 E CA 1.364 57.753 56.400 -0.019 0.000 0.824 414 E CB -1.079 28.692 29.700 0.120 0.000 0.756 414 E HN 0.633 nan 8.360 nan 0.000 0.477 415 Y N 2.685 122.888 120.300 -0.162 0.000 2.181 415 Y HA -0.195 4.358 4.550 0.004 0.000 0.288 415 Y C 1.763 177.483 175.900 -0.301 0.000 1.146 415 Y CA 1.822 59.693 58.100 -0.382 0.000 1.164 415 Y CB -0.131 38.043 38.460 -0.476 0.000 0.982 415 Y HN -0.065 nan 8.280 nan 0.000 0.515 416 D N -0.242 120.039 120.400 -0.199 0.000 2.218 416 D HA -0.171 4.471 4.640 0.004 0.000 0.204 416 D C 1.959 178.106 176.300 -0.256 0.000 0.976 416 D CA 1.231 55.093 54.000 -0.231 0.000 0.853 416 D CB -0.120 40.604 40.800 -0.127 0.000 0.939 416 D HN 0.582 nan 8.370 nan 0.000 0.481 417 Q N 0.055 119.674 119.800 -0.302 0.000 2.167 417 Q HA -0.048 4.294 4.340 0.004 0.000 0.202 417 Q C 2.359 178.296 176.000 -0.106 0.000 0.970 417 Q CA 0.348 56.088 55.803 -0.106 0.000 0.855 417 Q CB 0.073 28.799 28.738 -0.019 0.000 0.911 417 Q HN 0.305 nan 8.270 nan 0.000 0.438 418 L N 1.137 122.156 121.223 -0.340 0.000 2.131 418 L HA -0.175 4.168 4.340 0.004 0.000 0.210 418 L C 2.271 178.839 176.870 -0.503 0.000 1.092 418 L CA 1.312 55.858 54.840 -0.490 0.000 0.759 418 L CB -0.113 41.546 42.059 -0.666 0.000 0.903 418 L HN 0.299 nan 8.230 nan 0.000 0.435 419 R N -0.113 120.125 120.500 -0.435 0.000 2.173 419 R HA 0.198 4.541 4.340 0.004 0.000 0.208 419 R C 1.010 177.195 176.300 -0.193 0.000 1.035 419 R CA 0.473 56.393 56.100 -0.300 0.000 1.004 419 R CB -0.449 29.681 30.300 -0.283 0.000 0.917 419 R HN 0.184 nan 8.270 nan 0.000 0.462 420 A N 3.539 126.268 122.820 -0.151 0.000 2.531 420 A HA 0.224 4.547 4.320 0.004 0.000 0.236 420 A C -2.142 175.355 177.584 -0.145 0.000 1.062 420 A CA -1.025 50.906 52.037 -0.177 0.000 0.760 420 A CB -0.111 18.962 19.000 0.120 0.000 0.995 420 A HN 0.057 nan 8.150 nan 0.000 0.501 421 P HA 0.322 nan 4.420 nan 0.000 0.272 421 P C -0.867 176.342 177.300 -0.152 0.000 1.230 421 P CA -0.189 62.640 63.100 -0.452 0.000 0.788 421 P CB 0.721 31.828 31.700 -0.987 0.000 0.949 422 V N 1.934 121.732 119.914 -0.195 0.000 2.357 422 V HA 0.501 4.623 4.120 0.004 0.000 0.281 422 V C 0.944 176.945 176.094 -0.154 0.000 1.015 422 V CA 0.426 62.655 62.300 -0.118 0.000 0.827 422 V CB 0.236 31.919 31.823 -0.232 0.000 1.018 422 V HN 0.999 nan 8.190 nan 0.000 0.432 423 G N 5.831 114.629 108.800 -0.004 0.000 2.629 423 G HA2 -0.344 3.619 3.960 0.004 0.000 0.313 423 G HA3 -0.344 3.619 3.960 0.004 0.000 0.313 423 G C 0.770 175.698 174.900 0.046 0.000 1.217 423 G CA 0.922 46.071 45.100 0.082 0.000 0.994 423 G HN 0.646 nan 8.290 nan 0.000 0.549 424 R N -0.252 120.326 120.500 0.132 0.000 2.310 424 R HA 0.353 4.695 4.340 0.004 0.000 0.202 424 R C 0.359 176.806 176.300 0.246 0.000 0.933 424 R CA 0.221 56.494 56.100 0.289 0.000 1.054 424 R CB 0.353 30.701 30.300 0.080 0.000 0.985 424 R HN 0.245 nan 8.270 nan 0.000 0.489 425 V N 1.996 121.847 119.914 -0.104 0.000 2.368 425 V HA 0.141 4.263 4.120 0.004 0.000 0.266 425 V C -0.514 175.293 176.094 -0.479 0.000 1.045 425 V CA -0.329 61.799 62.300 -0.286 0.000 0.899 425 V CB 0.065 31.576 31.823 -0.520 0.000 1.006 425 V HN 0.054 nan 8.190 nan 0.000 0.470 426 Y N 4.277 124.311 120.300 -0.444 0.000 2.457 426 Y HA 0.711 5.264 4.550 0.004 0.000 0.333 426 Y C -0.165 175.356 175.900 -0.631 0.000 1.119 426 Y CA -0.937 56.923 58.100 -0.401 0.000 1.143 426 Y CB 1.637 39.955 38.460 -0.238 0.000 1.230 426 Y HN 0.480 nan 8.280 nan 0.000 0.469 427 F N -0.091 119.837 119.950 -0.036 0.000 2.561 427 F HA 0.692 5.222 4.527 0.004 0.000 0.321 427 F C 0.257 175.998 175.800 -0.099 0.000 1.065 427 F CA -0.604 57.353 58.000 -0.073 0.000 0.934 427 F CB 2.466 41.387 39.000 -0.132 0.000 1.215 427 F HN 0.343 nan 8.300 nan 0.000 0.471 428 T N 0.140 114.742 114.554 0.079 0.000 2.762 428 T HA 0.764 5.117 4.350 0.004 0.000 0.301 428 T C -0.879 173.726 174.700 -0.159 0.000 1.299 428 T CA -0.019 62.041 62.100 -0.066 0.000 1.005 428 T CB 1.610 70.446 68.868 -0.054 0.000 1.377 428 T HN 1.383 nan 8.240 nan 0.000 0.504 429 G N 1.276 109.945 108.800 -0.220 0.000 2.362 429 G HA2 0.168 4.131 3.960 0.004 0.000 0.656 429 G HA3 0.168 4.131 3.960 0.004 0.000 0.656 429 G C 0.161 174.884 174.900 -0.296 0.000 1.376 429 G CA 0.673 45.631 45.100 -0.236 0.000 0.971 429 G HN 0.971 nan 8.290 nan 0.000 0.636 430 E N -0.372 119.798 120.200 -0.051 0.000 2.209 430 E HA -0.215 4.138 4.350 0.004 0.000 0.196 430 E C 1.659 178.291 176.600 0.054 0.000 0.993 430 E CA 2.552 58.977 56.400 0.042 0.000 0.819 430 E CB -0.677 29.083 29.700 0.100 0.000 0.745 430 E HN 1.080 nan 8.360 nan 0.000 0.477 431 H N -0.757 118.350 119.070 0.063 0.000 2.556 431 H HA 0.190 4.749 4.556 0.004 0.000 0.268 431 H C 1.164 176.382 175.328 -0.183 0.000 0.996 431 H CA 1.149 57.197 56.048 0.001 0.000 1.157 431 H CB -0.165 29.569 29.762 -0.047 0.000 1.355 431 H HN 0.315 nan 8.280 nan 0.000 0.597 432 T N -3.343 110.940 114.554 -0.452 0.000 3.040 432 T HA 0.130 4.482 4.350 0.004 0.000 0.266 432 T C 0.748 175.361 174.700 -0.146 0.000 1.005 432 T CA -0.155 61.689 62.100 -0.427 0.000 0.906 432 T CB -0.214 68.408 68.868 -0.410 0.000 1.082 432 T HN 0.237 nan 8.240 nan 0.000 0.531 433 S N 1.466 117.190 115.700 0.040 0.000 2.498 433 S HA 0.092 4.564 4.470 0.004 0.000 0.281 433 S C 1.405 176.152 174.600 0.244 0.000 1.265 433 S CA -0.396 57.904 58.200 0.168 0.000 1.071 433 S CB 0.385 63.739 63.200 0.258 0.000 0.894 433 S HN 0.429 nan 8.310 nan 0.000 0.491 434 E N 3.665 123.937 120.200 0.120 0.000 2.065 434 E HA -0.196 4.156 4.350 0.004 0.000 0.201 434 E C 0.618 177.037 176.600 -0.302 0.000 1.016 434 E CA 1.598 57.952 56.400 -0.077 0.000 0.818 434 E CB -0.174 29.351 29.700 -0.293 0.000 0.749 434 E HN 0.806 nan 8.360 nan 0.000 0.453 435 H N -2.833 116.194 119.070 -0.070 0.000 3.233 435 H HA 0.145 4.704 4.556 0.004 0.000 0.263 435 H C -0.048 174.971 175.328 -0.516 0.000 1.168 435 H CA 0.094 55.905 56.048 -0.394 0.000 1.159 435 H CB 0.545 29.869 29.762 -0.730 0.000 1.593 435 H HN 0.185 nan 8.280 nan 0.000 0.580 436 Y N 1.299 121.795 120.300 0.326 0.000 2.696 436 Y HA 0.099 4.652 4.550 0.005 0.000 0.255 436 Y C 0.415 176.529 175.900 0.357 0.000 1.103 436 Y CA -1.113 57.208 58.100 0.368 0.000 1.126 436 Y CB -0.090 38.657 38.460 0.479 0.000 1.197 436 Y HN 0.124 nan 8.280 nan 0.000 0.574 437 N N 0.080 119.021 118.700 0.402 0.000 2.407 437 N HA 0.318 5.061 4.740 0.004 0.000 0.250 437 N C 1.250 176.883 175.510 0.205 0.000 1.236 437 N CA 1.002 54.248 53.050 0.328 0.000 0.879 437 N CB 0.765 39.482 38.487 0.382 0.000 1.088 437 N HN 0.426 nan 8.380 nan 0.000 0.450 438 G N -0.567 108.253 108.800 0.033 0.000 2.157 438 G HA2 -0.255 3.708 3.960 0.004 0.000 0.239 438 G HA3 -0.255 3.708 3.960 0.004 0.000 0.239 438 G C -0.729 173.645 174.900 -0.876 0.000 0.982 438 G CA 0.243 45.136 45.100 -0.346 0.000 0.650 438 G HN 0.651 nan 8.290 nan 0.000 0.527 439 Y N -1.845 118.329 120.300 -0.209 0.000 2.602 439 Y HA 0.571 5.123 4.550 0.005 0.000 0.342 439 Y C 1.504 177.206 175.900 -0.331 0.000 1.029 439 Y CA -0.566 57.301 58.100 -0.388 0.000 1.080 439 Y CB 1.488 39.532 38.460 -0.694 0.000 1.284 439 Y HN -0.086 nan 8.280 nan 0.000 0.485 440 V N 1.210 121.059 119.914 -0.108 0.000 2.255 440 V HA -0.327 3.796 4.120 0.004 0.000 0.247 440 V C 2.362 178.457 176.094 0.001 0.000 1.051 440 V CA 2.593 64.862 62.300 -0.051 0.000 1.018 440 V CB -0.787 31.023 31.823 -0.022 0.000 0.641 440 V HN 0.955 nan 8.190 nan 0.000 0.445 441 H N 0.070 119.217 119.070 0.128 0.000 2.421 441 H HA -0.066 4.493 4.556 0.005 0.000 0.298 441 H C 2.359 177.805 175.328 0.198 0.000 1.087 441 H CA 1.592 57.698 56.048 0.097 0.000 1.330 441 H CB -0.922 28.774 29.762 -0.111 0.000 1.388 441 H HN 0.408 nan 8.280 nan 0.000 0.526 442 G N 1.302 110.106 108.800 0.007 0.000 2.459 442 G HA2 -0.260 3.703 3.960 0.004 0.000 0.217 442 G HA3 -0.260 3.703 3.960 0.004 0.000 0.217 442 G C 2.082 177.085 174.900 0.172 0.000 1.183 442 G CA 1.808 47.045 45.100 0.229 0.000 0.776 442 G HN 0.635 nan 8.290 nan 0.000 0.552 443 A N -0.086 122.797 122.820 0.104 0.000 1.877 443 A HA -0.061 4.262 4.320 0.004 0.000 0.216 443 A C 2.234 179.883 177.584 0.108 0.000 1.186 443 A CA 1.864 53.951 52.037 0.083 0.000 0.620 443 A CB -0.780 18.260 19.000 0.066 0.000 0.822 443 A HN 0.526 nan 8.150 nan 0.000 0.443 444 Y N 0.528 120.853 120.300 0.042 0.000 2.097 444 Y HA -0.199 4.354 4.550 0.005 0.000 0.282 444 Y C 1.976 177.912 175.900 0.061 0.000 1.152 444 Y CA 2.075 60.204 58.100 0.048 0.000 1.136 444 Y CB -0.394 38.100 38.460 0.056 0.000 0.975 444 Y HN 0.205 nan 8.280 nan 0.000 0.498 445 L N -0.084 121.180 121.223 0.069 0.000 2.141 445 L HA -0.189 4.153 4.340 0.004 0.000 0.209 445 L C 2.755 179.613 176.870 -0.021 0.000 1.094 445 L CA 1.491 56.331 54.840 0.001 0.000 0.763 445 L CB -0.821 41.387 42.059 0.248 0.000 0.908 445 L HN 0.421 nan 8.230 nan 0.000 0.437 446 S N -0.193 115.521 115.700 0.023 0.000 2.402 446 S HA -0.101 4.372 4.470 0.004 0.000 0.229 446 S C 2.072 176.631 174.600 -0.070 0.000 1.021 446 S CA 0.904 59.098 58.200 -0.009 0.000 0.974 446 S CB -0.764 62.426 63.200 -0.016 0.000 0.800 446 S HN 0.412 nan 8.310 nan 0.000 0.484 447 G N 2.036 110.773 108.800 -0.106 0.000 2.433 447 G HA2 -0.094 3.869 3.960 0.004 0.000 0.216 447 G HA3 -0.094 3.869 3.960 0.004 0.000 0.216 447 G C 1.413 176.216 174.900 -0.162 0.000 1.186 447 G CA 0.995 46.015 45.100 -0.132 0.000 0.779 447 G HN 0.554 nan 8.290 nan 0.000 0.543 448 I N 1.078 121.515 120.570 -0.221 0.000 2.151 448 I HA -0.186 3.987 4.170 0.004 0.000 0.243 448 I C 2.342 178.394 176.117 -0.108 0.000 1.080 448 I CA 1.506 62.691 61.300 -0.190 0.000 1.339 448 I CB -0.164 37.699 38.000 -0.227 0.000 1.039 448 I HN 0.066 nan 8.210 nan 0.000 0.409 449 D N 0.132 120.491 120.400 -0.069 0.000 2.117 449 D HA -0.115 4.527 4.640 0.004 0.000 0.198 449 D C 2.416 178.702 176.300 -0.024 0.000 0.982 449 D CA 1.190 55.178 54.000 -0.020 0.000 0.828 449 D CB -0.213 40.598 40.800 0.018 0.000 0.967 449 D HN 0.157 nan 8.370 nan 0.000 0.464 450 S N 0.413 116.086 115.700 -0.045 0.000 2.368 450 S HA -0.126 4.347 4.470 0.004 0.000 0.225 450 S C 2.098 176.647 174.600 -0.084 0.000 1.030 450 S CA 1.066 59.243 58.200 -0.039 0.000 0.999 450 S CB -0.256 62.917 63.200 -0.045 0.000 0.844 450 S HN 0.361 nan 8.310 nan 0.000 0.459 451 A N 1.556 124.303 122.820 -0.120 0.000 1.883 451 A HA -0.184 4.138 4.320 0.004 0.000 0.217 451 A C 2.004 179.494 177.584 -0.157 0.000 1.186 451 A CA 1.687 53.624 52.037 -0.167 0.000 0.624 451 A CB -0.649 18.251 19.000 -0.166 0.000 0.822 451 A HN 0.536 nan 8.150 nan 0.000 0.444 452 E N -0.510 119.629 120.200 -0.102 0.000 2.110 452 E HA -0.154 4.199 4.350 0.004 0.000 0.193 452 E C 1.862 178.429 176.600 -0.055 0.000 0.988 452 E CA 1.166 57.523 56.400 -0.072 0.000 0.804 452 E CB -0.273 29.405 29.700 -0.037 0.000 0.745 452 E HN 0.714 nan 8.360 nan 0.000 0.458 453 I N 0.516 121.074 120.570 -0.021 0.000 2.179 453 I HA -0.270 3.903 4.170 0.004 0.000 0.242 453 I C 2.391 178.470 176.117 -0.063 0.000 1.088 453 I CA 0.642 61.968 61.300 0.043 0.000 1.357 453 I CB -0.148 37.929 38.000 0.129 0.000 1.051 453 I HN 0.167 nan 8.210 nan 0.000 0.409 454 L N 0.878 121.932 121.223 -0.281 0.000 2.046 454 L HA -0.162 4.180 4.340 0.004 0.000 0.208 454 L C 2.291 178.873 176.870 -0.480 0.000 1.077 454 L CA 1.760 56.184 54.840 -0.692 0.000 0.747 454 L CB -0.432 41.077 42.059 -0.917 0.000 0.896 454 L HN 0.123 nan 8.230 nan 0.000 0.432 455 I N -0.152 120.239 120.570 -0.299 0.000 2.163 455 I HA -0.356 3.817 4.170 0.004 0.000 0.243 455 I C 2.105 178.127 176.117 -0.160 0.000 1.085 455 I CA 1.625 62.798 61.300 -0.212 0.000 1.347 455 I CB -0.552 37.361 38.000 -0.145 0.000 1.044 455 I HN 0.351 nan 8.210 nan 0.000 0.408 456 N N -0.218 118.415 118.700 -0.111 0.000 2.205 456 N HA -0.211 4.531 4.740 0.004 0.000 0.186 456 N C 1.806 177.286 175.510 -0.050 0.000 1.015 456 N CA 1.379 54.398 53.050 -0.052 0.000 0.862 456 N CB -0.271 38.215 38.487 -0.002 0.000 0.986 456 N HN 0.504 nan 8.380 nan 0.000 0.429 457 C N -0.839 118.398 119.300 -0.105 0.000 2.568 457 C HA 0.420 4.883 4.460 0.004 0.000 0.284 457 C C 2.620 177.523 174.990 -0.145 0.000 1.338 457 C CA 0.675 59.644 59.018 -0.081 0.000 1.724 457 C CB -1.063 26.650 27.740 -0.044 0.000 2.131 457 C HN 0.413 nan 8.230 nan 0.000 0.513 458 A N -0.219 122.373 122.820 -0.380 0.000 1.930 458 A HA -0.180 4.143 4.320 0.004 0.000 0.217 458 A C 2.202 179.735 177.584 -0.085 0.000 1.175 458 A CA 2.083 53.925 52.037 -0.325 0.000 0.627 458 A CB -0.708 17.947 19.000 -0.574 0.000 0.815 458 A HN 0.854 nan 8.150 nan 0.000 0.443 459 Q N -1.062 118.676 119.800 -0.104 0.000 2.389 459 Q HA 0.079 4.422 4.340 0.004 0.000 0.201 459 Q C 1.683 177.667 176.000 -0.028 0.000 0.956 459 Q CA 0.420 56.191 55.803 -0.053 0.000 0.871 459 Q CB 0.048 28.745 28.738 -0.068 0.000 0.990 459 Q HN 0.507 nan 8.270 nan 0.000 0.554 460 K N 0.347 120.726 120.400 -0.034 0.000 2.432 460 K HA -0.033 4.290 4.320 0.004 0.000 0.196 460 K C 0.325 176.927 176.600 0.004 0.000 1.038 460 K CA 0.567 56.847 56.287 -0.013 0.000 0.986 460 K CB 0.220 32.712 32.500 -0.014 0.000 0.782 460 K HN 0.110 nan 8.250 nan 0.000 0.485 461 K N 0.628 121.033 120.400 0.009 0.000 3.391 461 K HA -0.136 4.187 4.320 0.004 0.000 0.307 461 K C -0.507 176.118 176.600 0.042 0.000 1.304 461 K CA 0.778 57.086 56.287 0.035 0.000 0.904 461 K CB -1.101 31.421 32.500 0.038 0.000 1.293 461 K HN 0.243 nan 8.250 nan 0.000 0.470 462 M N -1.008 118.614 119.600 0.037 0.000 2.063 462 M HA 0.286 4.769 4.480 0.004 0.000 0.348 462 M C 0.499 176.843 176.300 0.073 0.000 1.180 462 M CA -0.533 54.797 55.300 0.051 0.000 1.059 462 M CB 1.177 33.803 32.600 0.044 0.000 1.544 462 M HN 0.061 nan 8.290 nan 0.000 0.447 463 C N 0.905 120.258 119.300 0.089 0.000 2.935 463 C HA 0.192 4.654 4.460 0.004 0.000 0.308 463 C C 1.030 176.094 174.990 0.123 0.000 1.263 463 C CA -0.169 58.922 59.018 0.122 0.000 1.738 463 C CB -0.246 27.574 27.740 0.133 0.000 2.237 463 C HN 0.804 nan 8.230 nan 0.000 0.600 464 K N 1.528 121.980 120.400 0.087 0.000 2.453 464 K HA 0.065 4.388 4.320 0.004 0.000 0.280 464 K C -0.891 175.768 176.600 0.099 0.000 1.045 464 K CA 0.586 56.906 56.287 0.054 0.000 1.059 464 K CB 0.139 32.647 32.500 0.014 0.000 0.901 464 K HN 0.438 nan 8.250 nan 0.000 0.475 465 Y N 3.746 124.007 120.300 -0.066 0.000 2.328 465 Y HA 0.159 4.712 4.550 0.004 0.000 0.333 465 Y C -0.585 175.247 175.900 -0.115 0.000 0.958 465 Y CA -0.832 57.239 58.100 -0.048 0.000 1.167 465 Y CB 0.730 39.165 38.460 -0.043 0.000 1.151 465 Y HN 0.538 nan 8.280 nan 0.000 0.470 466 H N 5.506 124.285 119.070 -0.486 0.000 2.517 466 H HA 0.335 4.893 4.556 0.004 0.000 0.317 466 H C -0.056 174.930 175.328 -0.569 0.000 1.080 466 H CA -0.074 55.749 56.048 -0.375 0.000 1.301 466 H CB 1.550 31.182 29.762 -0.216 0.000 1.425 466 H HN 0.576 nan 8.280 nan 0.000 0.471 467 V N 0.000 119.801 119.914 -0.188 0.000 2.409 467 V HA 0.000 4.123 4.120 0.004 0.000 0.244 467 V CA 0.000 62.199 62.300 -0.168 0.000 1.235 467 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556