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 1p8j_1_E DATA FIRST_RESID 109 DATA SEQUENCE VYQEPTDPKF PQQWYLSGVT QRDLNVKEAW AQGFTGHGIV VSILDDGIEK DATA SEQUENCE NHPDLAGNYD PGASFDVNDQ DPDPQPRYTQ MNDNRHGTRC AGEVAAVANN DATA SEQUENCE GVcGVGVAYN ARIGGVRMLD GEVTDAVEAR SLGLNPNHIH IYSASWGPED DATA SEQUENCE DGKTVDGPAR LAEEAFFRGV SQGRGGLGSI FVWASGNGGR EHDScNCDGY DATA SEQUENCE TNSIYTLSIS SATQFGNVPW YSEAcSSTLA TTYSSGNQNE KQIVTTDLRQ DATA SEQUENCE KcTESHTGTS ASAPLAAGII ALTLEANKNL TWRDMQHLVV QTSKPAHLNA DATA SEQUENCE DDWATNGVGR KVSHSYGYGL LDAGAMVALA QNWTTVAPQR KcIVEILVEP DATA SEQUENCE KDIGKRLEVR KAVTAcLGEP NHITRLEHVQ ARLTLSYNRR GDLAIHLISP DATA SEQUENCE MGTRSTLLAA RPHDYSADGF NDWAFMTTHS WDEDPAGEWV LEIENTSEAN DATA SEQUENCE NYGTLTKFTL VLYGTAP 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 109 V HA 0.000 nan 4.120 nan 0.000 0.244 109 V C 0.000 176.149 176.094 0.091 0.000 1.182 109 V CA 0.000 62.346 62.300 0.076 0.000 1.235 109 V CB 0.000 31.852 31.823 0.049 0.000 1.184 110 Y N 4.782 125.103 120.300 0.035 0.000 2.578 110 Y HA 0.353 4.902 4.550 -0.002 0.000 0.339 110 Y C 0.377 176.302 175.900 0.043 0.000 1.231 110 Y CA 0.662 58.788 58.100 0.044 0.000 1.461 110 Y CB 0.705 39.213 38.460 0.079 0.000 1.323 110 Y HN 0.664 nan 8.280 nan 0.000 0.590 111 Q N 5.707 124.982 119.800 -0.874 0.000 2.341 111 Q HA 0.170 4.509 4.340 -0.002 0.000 0.268 111 Q C -0.642 174.772 176.000 -0.978 0.000 1.013 111 Q CA -0.846 54.542 55.803 -0.691 0.000 0.798 111 Q CB 1.450 29.975 28.738 -0.356 0.000 1.253 111 Q HN 0.784 nan 8.270 nan 0.000 0.457 112 E N 3.153 123.004 120.200 -0.583 0.000 2.422 112 E HA 0.149 4.498 4.350 -0.002 0.000 0.260 112 E C -2.162 174.168 176.600 -0.450 0.000 1.108 112 E CA -1.575 54.628 56.400 -0.328 0.000 0.943 112 E CB 0.052 29.786 29.700 0.057 0.000 0.961 112 E HN 0.156 nan 8.360 nan 0.000 0.443 113 P HA -0.071 nan 4.420 nan 0.000 0.265 113 P C 0.121 177.157 177.300 -0.439 0.000 1.187 113 P CA 0.436 63.092 63.100 -0.740 0.000 0.766 113 P CB 0.566 31.596 31.700 -1.116 0.000 0.820 114 T N -2.519 111.864 114.554 -0.285 0.000 3.069 114 T HA 0.132 4.481 4.350 -0.002 0.000 0.252 114 T C 0.067 174.729 174.700 -0.063 0.000 1.053 114 T CA -0.359 61.664 62.100 -0.129 0.000 0.964 114 T CB -0.685 68.110 68.868 -0.121 0.000 1.005 114 T HN 0.202 nan 8.240 nan 0.000 0.532 115 D N 4.446 124.796 120.400 -0.083 0.000 2.525 115 D HA 0.091 4.729 4.640 -0.002 0.000 0.235 115 D C -1.004 175.339 176.300 0.072 0.000 1.137 115 D CA -1.093 52.901 54.000 -0.009 0.000 0.868 115 D CB 0.823 41.616 40.800 -0.012 0.000 1.180 115 D HN 0.125 nan 8.370 nan 0.000 0.465 116 P HA -0.238 nan 4.420 nan 0.000 0.217 116 P C 0.653 178.007 177.300 0.089 0.000 1.151 116 P CA 1.403 64.542 63.100 0.065 0.000 0.849 116 P CB 0.295 32.023 31.700 0.047 0.000 0.787 117 K N -1.930 118.533 120.400 0.106 0.000 2.374 117 K HA 0.103 4.422 4.320 -0.002 0.000 0.196 117 K C 1.651 178.322 176.600 0.119 0.000 1.023 117 K CA -0.326 56.024 56.287 0.104 0.000 1.103 117 K CB -0.787 31.773 32.500 0.101 0.000 0.848 117 K HN 0.115 nan 8.250 nan 0.000 0.528 118 F N 3.279 123.239 119.950 0.016 0.000 2.161 118 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 118 F C -1.095 174.710 175.800 0.009 0.000 1.089 118 F CA 0.795 58.802 58.000 0.013 0.000 1.282 118 F CB -0.888 38.123 39.000 0.019 0.000 1.010 118 F HN 0.022 nan 8.300 nan 0.000 0.485 119 P HA -0.159 nan 4.420 nan 0.000 0.220 119 P C 1.160 178.367 177.300 -0.155 0.000 1.148 119 P CA 1.498 64.496 63.100 -0.170 0.000 0.803 119 P CB -0.037 31.658 31.700 -0.009 0.000 0.782 120 Q N -0.912 118.846 119.800 -0.070 0.000 2.435 120 Q HA -0.020 4.318 4.340 -0.002 0.000 0.207 120 Q C 0.907 176.906 176.000 -0.002 0.000 0.956 120 Q CA 0.752 56.572 55.803 0.028 0.000 0.917 120 Q CB -0.591 28.198 28.738 0.086 0.000 0.997 120 Q HN 0.424 nan 8.270 nan 0.000 0.497 121 Q N 0.614 120.237 119.800 -0.294 0.000 3.254 121 Q HA -0.025 4.314 4.340 -0.002 0.000 0.315 121 Q C 0.275 175.696 176.000 -0.965 0.000 1.405 121 Q CA -0.321 55.026 55.803 -0.760 0.000 0.966 121 Q CB -0.334 27.995 28.738 -0.682 0.000 1.706 121 Q HN 0.562 nan 8.270 nan 0.000 0.525 122 W N 0.337 121.357 121.300 -0.468 0.000 2.321 122 W HA -0.314 4.344 4.660 -0.002 0.000 0.285 122 W C 0.703 177.036 176.519 -0.310 0.000 1.213 122 W CA 1.025 58.183 57.345 -0.312 0.000 1.205 122 W CB -1.133 28.243 29.460 -0.140 0.000 1.134 122 W HN 0.522 nan 8.180 nan 0.000 0.549 123 Y N -0.779 118.933 120.300 -0.980 0.000 2.516 123 Y HA 0.210 4.759 4.550 -0.002 0.000 0.291 123 Y C 2.372 178.078 175.900 -0.323 0.000 1.131 123 Y CA 0.566 58.181 58.100 -0.807 0.000 1.281 123 Y CB -1.330 36.446 38.460 -1.140 0.000 1.013 123 Y HN -0.111 nan 8.280 nan 0.000 0.554 124 L N -0.852 120.004 121.223 -0.613 0.000 2.168 124 L HA 0.137 4.476 4.340 -0.002 0.000 0.203 124 L C 0.804 177.550 176.870 -0.207 0.000 1.078 124 L CA 0.723 55.388 54.840 -0.293 0.000 0.780 124 L CB 0.085 42.041 42.059 -0.172 0.000 0.939 124 L HN 0.194 nan 8.230 nan 0.000 0.451 125 S N -2.189 113.367 115.700 -0.239 0.000 2.547 125 S HA 0.662 5.131 4.470 -0.002 0.000 0.270 125 S C -0.357 174.168 174.600 -0.126 0.000 1.150 125 S CA -0.104 58.032 58.200 -0.108 0.000 0.850 125 S CB 1.810 65.040 63.200 0.050 0.000 1.118 125 S HN 0.243 nan 8.310 nan 0.000 0.461 126 G N 0.722 109.499 108.800 -0.038 0.000 3.517 126 G HA2 0.524 4.483 3.960 -0.002 0.000 0.173 126 G HA3 0.524 4.483 3.960 -0.002 0.000 0.173 126 G C 0.263 175.168 174.900 0.007 0.000 1.340 126 G CA 0.649 45.737 45.100 -0.020 0.000 1.228 126 G HN 1.645 nan 8.290 nan 0.000 0.745 127 V N -3.952 115.970 119.914 0.013 0.000 3.112 127 V HA 0.171 4.290 4.120 -0.002 0.000 0.233 127 V C 1.940 178.038 176.094 0.007 0.000 1.716 127 V CA 1.439 63.748 62.300 0.015 0.000 1.002 127 V CB -0.136 31.694 31.823 0.012 0.000 0.998 127 V HN 0.411 nan 8.190 nan 0.000 0.423 128 T N 0.960 115.515 114.554 0.001 0.000 2.896 128 T HA -0.210 4.138 4.350 -0.002 0.000 0.270 128 T C 1.068 175.758 174.700 -0.017 0.000 1.104 128 T CA 2.174 64.264 62.100 -0.016 0.000 1.115 128 T CB -0.496 68.363 68.868 -0.016 0.000 0.843 128 T HN 0.979 nan 8.240 nan 0.000 0.523 129 Q N 0.463 120.269 119.800 0.010 0.000 2.463 129 Q HA -0.184 4.155 4.340 -0.002 0.000 0.299 129 Q C 0.138 176.165 176.000 0.045 0.000 1.353 129 Q CA 0.770 56.589 55.803 0.028 0.000 0.828 129 Q CB -1.711 27.041 28.738 0.023 0.000 1.157 129 Q HN 0.583 nan 8.270 nan 0.000 0.436 130 R N 1.202 121.741 120.500 0.065 0.000 2.684 130 R HA 0.358 4.697 4.340 -0.002 0.000 0.252 130 R C -1.250 175.162 176.300 0.186 0.000 1.628 130 R CA 0.334 56.516 56.100 0.136 0.000 1.622 130 R CB 0.341 30.677 30.300 0.060 0.000 1.418 130 R HN 0.512 nan 8.270 nan 0.000 0.697 131 D N -1.045 119.494 120.400 0.232 0.000 2.895 131 D HA 0.132 4.770 4.640 -0.002 0.000 0.320 131 D C 0.467 176.925 176.300 0.263 0.000 1.249 131 D CA -0.840 53.303 54.000 0.240 0.000 0.997 131 D CB 0.639 41.466 40.800 0.046 0.000 1.430 131 D HN 0.040 nan 8.370 nan 0.000 0.558 132 L N -0.796 120.523 121.223 0.161 0.000 2.627 132 L HA 0.218 4.557 4.340 -0.002 0.000 0.233 132 L C 0.316 177.168 176.870 -0.030 0.000 1.144 132 L CA 0.083 54.963 54.840 0.067 0.000 0.892 132 L CB -1.239 40.852 42.059 0.053 0.000 1.039 132 L HN 0.537 nan 8.230 nan 0.000 0.442 133 N N -0.601 118.073 118.700 -0.042 0.000 2.727 133 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 133 N C 0.577 175.972 175.510 -0.192 0.000 1.048 133 N CA 0.574 53.572 53.050 -0.087 0.000 0.714 133 N CB -0.984 37.473 38.487 -0.049 0.000 0.959 133 N HN 0.081 nan 8.380 nan 0.000 0.544 134 V N -0.369 119.351 119.914 -0.323 0.000 2.535 134 V HA -0.109 4.010 4.120 -0.002 0.000 0.246 134 V C 2.282 177.837 176.094 -0.899 0.000 1.045 134 V CA 1.808 63.735 62.300 -0.623 0.000 1.058 134 V CB -0.329 31.034 31.823 -0.767 0.000 0.689 134 V HN 0.489 nan 8.190 nan 0.000 0.461 135 K N 0.404 120.408 120.400 -0.659 0.000 2.113 135 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 135 K C 2.199 178.699 176.600 -0.168 0.000 1.047 135 K CA 1.920 58.027 56.287 -0.301 0.000 0.928 135 K CB -0.119 32.411 32.500 0.050 0.000 0.716 135 K HN 0.535 nan 8.250 nan 0.000 0.446 136 E N -0.404 119.704 120.200 -0.154 0.000 2.110 136 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 136 E C 1.676 178.229 176.600 -0.078 0.000 0.988 136 E CA 0.992 57.344 56.400 -0.079 0.000 0.804 136 E CB -0.029 29.639 29.700 -0.053 0.000 0.745 136 E HN 0.454 nan 8.360 nan 0.000 0.458 137 A N 0.567 123.308 122.820 -0.132 0.000 1.929 137 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 137 A C 1.735 179.363 177.584 0.072 0.000 1.176 137 A CA 0.786 52.820 52.037 -0.004 0.000 0.628 137 A CB -0.773 18.188 19.000 -0.065 0.000 0.816 137 A HN 0.374 nan 8.150 nan 0.000 0.444 138 W N -0.065 121.115 121.300 -0.200 0.000 2.355 138 W HA -0.071 4.588 4.660 -0.002 0.000 0.309 138 W C 2.792 178.877 176.519 -0.724 0.000 1.206 138 W CA 0.764 57.855 57.345 -0.425 0.000 1.284 138 W CB -1.333 27.849 29.460 -0.463 0.000 1.145 138 W HN 0.430 nan 8.180 nan 0.000 0.502 139 A N 0.386 122.884 122.820 -0.538 0.000 1.940 139 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 139 A C 1.867 179.341 177.584 -0.183 0.000 1.176 139 A CA 1.710 53.485 52.037 -0.438 0.000 0.631 139 A CB -0.913 18.006 19.000 -0.134 0.000 0.814 139 A HN 0.469 nan 8.150 nan 0.000 0.446 140 Q N -1.500 118.225 119.800 -0.125 0.000 2.482 140 Q HA 0.238 4.577 4.340 -0.002 0.000 0.209 140 Q C 1.021 176.757 176.000 -0.440 0.000 0.961 140 Q CA 0.362 56.082 55.803 -0.138 0.000 0.945 140 Q CB -0.064 28.714 28.738 0.067 0.000 1.012 140 Q HN 0.923 nan 8.270 nan 0.000 0.515 141 G N 0.575 109.155 108.800 -0.367 0.000 2.141 141 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.231 141 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.231 141 G C -0.409 174.192 174.900 -0.498 0.000 0.984 141 G CA -0.476 44.371 45.100 -0.420 0.000 0.660 141 G HN 0.244 nan 8.290 nan 0.000 0.525 142 F N 1.544 121.510 119.950 0.028 0.000 2.361 142 F HA 0.599 5.125 4.527 -0.002 0.000 0.364 142 F C 1.177 176.994 175.800 0.030 0.000 1.117 142 F CA -0.147 57.871 58.000 0.030 0.000 1.071 142 F CB 1.985 40.989 39.000 0.006 0.000 1.188 142 F HN 0.125 nan 8.300 nan 0.000 0.464 143 T N -2.050 112.540 114.554 0.061 0.000 3.087 143 T HA 0.442 4.791 4.350 -0.002 0.000 0.283 143 T C 1.115 175.638 174.700 -0.295 0.000 0.956 143 T CA 0.195 62.120 62.100 -0.293 0.000 0.894 143 T CB 0.393 68.834 68.868 -0.712 0.000 1.160 143 T HN 0.954 nan 8.240 nan 0.000 0.532 144 G N 1.461 110.200 108.800 -0.101 0.000 2.184 144 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.206 144 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.206 144 G C -0.069 174.788 174.900 -0.072 0.000 0.995 144 G CA -0.436 44.608 45.100 -0.093 0.000 0.651 144 G HN 0.676 nan 8.290 nan 0.000 0.511 145 H N 0.441 119.507 119.070 -0.006 0.000 3.140 145 H HA 0.281 4.836 4.556 -0.002 0.000 0.316 145 H C 1.711 177.039 175.328 -0.000 0.000 0.986 145 H CA 2.192 58.243 56.048 0.005 0.000 1.397 145 H CB 0.535 30.305 29.762 0.012 0.000 1.377 145 H HN 1.371 nan 8.280 nan 0.000 0.585 146 G N 3.295 112.173 108.800 0.129 0.000 2.184 146 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.264 146 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.264 146 G C 0.245 175.162 174.900 0.029 0.000 0.975 146 G CA 0.169 45.316 45.100 0.078 0.000 0.642 146 G HN 0.487 nan 8.290 nan 0.000 0.536 147 I N 0.950 121.509 120.570 -0.017 0.000 2.392 147 I HA 0.566 4.734 4.170 -0.002 0.000 0.295 147 I C 0.462 176.624 176.117 0.076 0.000 0.985 147 I CA -1.291 59.964 61.300 -0.074 0.000 1.221 147 I CB 1.529 39.446 38.000 -0.139 0.000 1.366 147 I HN -0.116 nan 8.210 nan 0.000 0.467 148 V N 6.716 126.801 119.914 0.286 0.000 2.448 148 V HA 0.500 4.619 4.120 -0.002 0.000 0.295 148 V C -0.013 176.046 176.094 -0.059 0.000 1.025 148 V CA -0.668 61.623 62.300 -0.016 0.000 0.859 148 V CB 2.237 33.839 31.823 -0.369 0.000 0.988 148 V HN 0.455 nan 8.190 nan 0.000 0.431 149 V N 3.390 123.254 119.914 -0.083 0.000 2.604 149 V HA 0.629 4.748 4.120 -0.002 0.000 0.305 149 V C -0.065 175.965 176.094 -0.107 0.000 1.043 149 V CA -0.368 61.873 62.300 -0.098 0.000 0.888 149 V CB 2.153 33.955 31.823 -0.036 0.000 0.995 149 V HN 0.834 nan 8.190 nan 0.000 0.429 150 S N 4.382 119.992 115.700 -0.149 0.000 2.502 150 S HA 0.678 5.147 4.470 -0.002 0.000 0.304 150 S C -0.837 173.787 174.600 0.041 0.000 1.097 150 S CA -0.617 57.545 58.200 -0.063 0.000 1.045 150 S CB 0.840 63.966 63.200 -0.123 0.000 1.019 150 S HN 0.485 nan 8.310 nan 0.000 0.481 151 I N 5.647 126.266 120.570 0.081 0.000 2.297 151 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 151 I C -0.321 175.890 176.117 0.158 0.000 1.033 151 I CA -0.403 60.961 61.300 0.106 0.000 1.253 151 I CB 0.881 38.930 38.000 0.082 0.000 1.396 151 I HN 0.592 nan 8.210 nan 0.000 0.476 152 L N 6.369 127.720 121.223 0.214 0.000 2.312 152 L HA 0.360 4.698 4.340 -0.002 0.000 0.287 152 L C 0.309 177.348 176.870 0.282 0.000 1.091 152 L CA 0.251 55.257 54.840 0.278 0.000 0.846 152 L CB 0.461 42.770 42.059 0.417 0.000 1.219 152 L HN 0.630 nan 8.230 nan 0.000 0.439 153 D N 0.944 121.419 120.400 0.125 0.000 4.378 153 D HA 0.012 4.651 4.640 -0.002 0.000 0.318 153 D C -0.532 175.750 176.300 -0.030 0.000 1.651 153 D CA -0.159 53.883 54.000 0.070 0.000 0.976 153 D CB 1.018 41.928 40.800 0.183 0.000 1.451 153 D HN 0.527 nan 8.370 nan 0.000 0.665 154 D N 0.158 120.556 120.400 -0.004 0.000 2.358 154 D HA 0.416 5.054 4.640 -0.002 0.000 0.224 154 D C 0.845 177.126 176.300 -0.031 0.000 1.123 154 D CA 0.286 54.260 54.000 -0.043 0.000 0.833 154 D CB 0.365 41.135 40.800 -0.050 0.000 0.946 154 D HN 0.701 nan 8.370 nan 0.000 0.505 155 G N -0.274 108.526 108.800 0.000 0.000 2.497 155 G HA2 0.039 3.998 3.960 -0.002 0.000 0.686 155 G HA3 0.039 3.998 3.960 -0.002 0.000 0.686 155 G C -1.556 173.348 174.900 0.007 0.000 1.288 155 G CA -0.580 44.521 45.100 0.003 0.000 0.899 155 G HN 0.444 nan 8.290 nan 0.000 0.608 156 I N -0.320 120.259 120.570 0.016 0.000 2.569 156 I HA 0.575 4.744 4.170 -0.002 0.000 0.290 156 I C 0.131 176.236 176.117 -0.019 0.000 1.088 156 I CA -0.810 60.500 61.300 0.016 0.000 1.047 156 I CB 1.789 39.842 38.000 0.089 0.000 1.237 156 I HN 0.714 nan 8.210 nan 0.000 0.421 157 E N 7.364 127.560 120.200 -0.007 0.000 1.775 157 E HA 0.018 4.367 4.350 -0.002 0.000 0.266 157 E C 1.008 177.588 176.600 -0.035 0.000 1.191 157 E CA -0.148 56.271 56.400 0.031 0.000 1.048 157 E CB 0.459 30.239 29.700 0.133 0.000 1.081 157 E HN 0.623 nan 8.360 nan 0.000 0.434 158 K N 2.554 122.819 120.400 -0.224 0.000 2.281 158 K HA -0.146 4.173 4.320 -0.002 0.000 0.203 158 K C 0.574 176.987 176.600 -0.311 0.000 1.046 158 K CA 1.014 56.964 56.287 -0.562 0.000 0.938 158 K CB 0.130 31.825 32.500 -1.342 0.000 0.737 158 K HN 0.204 nan 8.250 nan 0.000 0.458 159 N N 1.027 119.644 118.700 -0.138 0.000 2.279 159 N HA -0.026 4.713 4.740 -0.002 0.000 0.226 159 N C -0.704 174.805 175.510 -0.002 0.000 1.126 159 N CA -0.088 52.923 53.050 -0.065 0.000 0.846 159 N CB 0.083 38.529 38.487 -0.069 0.000 1.050 159 N HN 0.298 nan 8.380 nan 0.000 0.502 160 H N 2.937 121.984 119.070 -0.039 0.000 2.886 160 H HA 0.061 4.615 4.556 -0.002 0.000 0.329 160 H C -1.305 174.023 175.328 -0.001 0.000 1.044 160 H CA -0.834 55.209 56.048 -0.007 0.000 1.456 160 H CB 1.477 31.240 29.762 0.001 0.000 1.464 160 H HN 0.042 nan 8.280 nan 0.000 0.573 161 P HA -0.160 nan 4.420 nan 0.000 0.220 161 P C 0.565 177.965 177.300 0.167 0.000 1.144 161 P CA 1.260 64.380 63.100 0.032 0.000 0.800 161 P CB 0.469 32.129 31.700 -0.066 0.000 0.772 162 D N -1.882 118.761 120.400 0.405 0.000 2.395 162 D HA 0.175 4.814 4.640 -0.002 0.000 0.213 162 D C 1.534 177.904 176.300 0.117 0.000 1.110 162 D CA 0.105 54.228 54.000 0.205 0.000 0.835 162 D CB -0.008 40.891 40.800 0.165 0.000 0.965 162 D HN 0.110 nan 8.370 nan 0.000 0.505 163 L N -0.998 120.316 121.223 0.151 0.000 2.694 163 L HA 0.351 4.690 4.340 -0.002 0.000 0.228 163 L C 2.267 179.221 176.870 0.140 0.000 1.048 163 L CA 0.426 55.330 54.840 0.107 0.000 0.887 163 L CB -0.164 41.941 42.059 0.077 0.000 1.265 163 L HN -0.077 nan 8.230 nan 0.000 0.492 164 A N 1.089 123.984 122.820 0.125 0.000 1.940 164 A HA -0.241 4.078 4.320 -0.002 0.000 0.221 164 A C 2.248 179.915 177.584 0.138 0.000 1.190 164 A CA 2.297 54.405 52.037 0.118 0.000 0.647 164 A CB -1.356 17.684 19.000 0.066 0.000 0.821 164 A HN 0.448 nan 8.150 nan 0.000 0.457 165 G N -0.884 107.976 108.800 0.100 0.000 2.450 165 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 165 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 165 G C 1.188 176.142 174.900 0.090 0.000 1.130 165 G CA 1.165 46.314 45.100 0.081 0.000 0.760 165 G HN 0.572 nan 8.290 nan 0.000 0.557 166 N N -1.272 117.493 118.700 0.108 0.000 2.184 166 N HA 0.096 4.835 4.740 -0.002 0.000 0.206 166 N C -0.197 175.382 175.510 0.115 0.000 1.151 166 N CA -0.576 52.529 53.050 0.091 0.000 0.878 166 N CB 0.286 38.815 38.487 0.070 0.000 1.014 166 N HN 0.366 nan 8.380 nan 0.000 0.512 167 Y N 2.346 122.672 120.300 0.043 0.000 2.712 167 Y HA 0.059 4.608 4.550 -0.002 0.000 0.333 167 Y C -0.105 175.828 175.900 0.055 0.000 1.225 167 Y CA 0.025 58.153 58.100 0.047 0.000 1.499 167 Y CB 0.418 38.906 38.460 0.047 0.000 1.288 167 Y HN -0.092 nan 8.280 nan 0.000 0.575 168 D N 7.809 127.710 120.400 -0.831 0.000 2.473 168 D HA 0.320 4.958 4.640 -0.002 0.000 0.253 168 D C -2.332 173.502 176.300 -0.777 0.000 1.233 168 D CA -2.482 51.176 54.000 -0.569 0.000 0.908 168 D CB 1.975 42.670 40.800 -0.175 0.000 1.170 168 D HN 0.264 nan 8.370 nan 0.000 0.558 169 P HA -0.004 nan 4.420 nan 0.000 0.218 169 P C 1.304 178.537 177.300 -0.112 0.000 1.148 169 P CA 0.924 63.874 63.100 -0.249 0.000 0.822 169 P CB 0.347 32.025 31.700 -0.037 0.000 0.784 170 G N -0.410 108.310 108.800 -0.133 0.000 2.534 170 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.217 170 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.217 170 G C 1.222 176.150 174.900 0.046 0.000 1.128 170 G CA 0.633 45.648 45.100 -0.140 0.000 0.784 170 G HN 0.366 nan 8.290 nan 0.000 0.542 171 A N -0.234 122.622 122.820 0.059 0.000 2.500 171 A HA 0.673 4.992 4.320 -0.002 0.000 0.267 171 A C 0.703 178.327 177.584 0.066 0.000 1.290 171 A CA -0.035 52.043 52.037 0.069 0.000 0.928 171 A CB 0.360 19.352 19.000 -0.013 0.000 1.066 171 A HN 0.159 nan 8.150 nan 0.000 0.516 172 S N -1.200 114.557 115.700 0.094 0.000 2.599 172 S HA 0.891 5.360 4.470 -0.002 0.000 0.294 172 S C -1.143 173.633 174.600 0.294 0.000 1.094 172 S CA -0.422 57.885 58.200 0.178 0.000 0.931 172 S CB 1.694 65.014 63.200 0.200 0.000 1.093 172 S HN 0.467 nan 8.310 nan 0.000 0.488 173 F N 1.012 121.017 119.950 0.091 0.000 2.765 173 F HA 0.264 4.790 4.527 -0.002 0.000 0.313 173 F C -2.164 173.673 175.800 0.061 0.000 1.136 173 F CA -0.583 57.459 58.000 0.071 0.000 0.952 173 F CB 1.267 40.303 39.000 0.061 0.000 1.268 173 F HN 0.548 nan 8.300 nan 0.000 0.441 174 D N 3.325 123.576 120.400 -0.248 0.000 2.477 174 D HA 0.375 5.014 4.640 -0.002 0.000 0.239 174 D C 0.457 176.854 176.300 0.161 0.000 1.102 174 D CA -0.028 53.946 54.000 -0.044 0.000 0.901 174 D CB 1.469 42.175 40.800 -0.157 0.000 1.026 174 D HN 0.285 nan 8.370 nan 0.000 0.515 175 V N 3.751 123.847 119.914 0.303 0.000 2.667 175 V HA -0.138 3.981 4.120 -0.002 0.000 0.252 175 V C 2.042 178.210 176.094 0.123 0.000 1.065 175 V CA 1.235 63.698 62.300 0.270 0.000 1.083 175 V CB -0.626 31.293 31.823 0.160 0.000 0.692 175 V HN 0.546 nan 8.190 nan 0.000 0.468 176 N N 0.254 118.990 118.700 0.059 0.000 2.166 176 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 176 N C 0.763 176.285 175.510 0.020 0.000 1.019 176 N CA 1.338 54.398 53.050 0.016 0.000 0.856 176 N CB 0.018 38.496 38.487 -0.014 0.000 0.993 176 N HN 0.405 nan 8.380 nan 0.000 0.426 177 D N 0.167 120.579 120.400 0.020 0.000 2.462 177 D HA 0.064 4.703 4.640 -0.002 0.000 0.221 177 D C -0.403 175.910 176.300 0.022 0.000 1.173 177 D CA 0.075 54.079 54.000 0.008 0.000 0.831 177 D CB 0.310 41.099 40.800 -0.018 0.000 1.001 177 D HN -0.047 nan 8.370 nan 0.000 0.499 178 Q N 1.257 121.111 119.800 0.091 0.000 2.437 178 Q HA -0.205 4.134 4.340 -0.002 0.000 0.354 178 Q C -0.522 175.508 176.000 0.049 0.000 1.402 178 Q CA 1.108 57.018 55.803 0.179 0.000 1.020 178 Q CB -1.262 27.555 28.738 0.131 0.000 1.220 178 Q HN 0.472 nan 8.270 nan 0.000 0.368 179 D N -0.637 119.628 120.400 -0.225 0.000 2.655 179 D HA 0.260 4.899 4.640 -0.002 0.000 0.229 179 D C -2.206 173.491 176.300 -1.004 0.000 1.229 179 D CA -1.539 52.222 54.000 -0.398 0.000 0.807 179 D CB 2.067 42.743 40.800 -0.207 0.000 1.514 179 D HN -0.134 nan 8.370 nan 0.000 0.444 180 P HA 0.020 nan 4.420 nan 0.000 0.229 180 P C 0.125 177.220 177.300 -0.343 0.000 1.160 180 P CA 0.384 63.058 63.100 -0.709 0.000 0.777 180 P CB 0.404 31.969 31.700 -0.225 0.000 0.814 181 D N 2.003 122.263 120.400 -0.233 0.000 2.325 181 D HA 0.078 4.717 4.640 -0.002 0.000 0.251 181 D C -1.536 174.713 176.300 -0.084 0.000 1.196 181 D CA -2.355 51.587 54.000 -0.097 0.000 0.866 181 D CB 0.831 41.590 40.800 -0.068 0.000 1.101 181 D HN 0.110 nan 8.370 nan 0.000 0.476 182 P HA 0.010 nan 4.420 nan 0.000 0.257 182 P C 0.088 177.391 177.300 0.004 0.000 1.325 182 P CA -0.188 62.922 63.100 0.016 0.000 0.850 182 P CB 0.252 32.012 31.700 0.101 0.000 1.324 183 Q N 3.026 122.821 119.800 -0.008 0.000 2.283 183 Q HA 0.091 4.430 4.340 -0.002 0.000 0.301 183 Q C -1.984 174.021 176.000 0.009 0.000 1.063 183 Q CA -1.174 54.638 55.803 0.015 0.000 0.952 183 Q CB -0.008 28.759 28.738 0.048 0.000 1.166 183 Q HN 0.221 nan 8.270 nan 0.000 0.381 184 P HA 0.077 nan 4.420 nan 0.000 0.274 184 P C -1.178 176.035 177.300 -0.144 0.000 1.237 184 P CA -0.264 62.748 63.100 -0.147 0.000 0.793 184 P CB 0.658 32.190 31.700 -0.280 0.000 0.977 185 R N 2.027 122.459 120.500 -0.113 0.000 2.216 185 R HA 0.213 4.552 4.340 -0.002 0.000 0.332 185 R C -0.580 175.676 176.300 -0.073 0.000 1.056 185 R CA -0.367 55.727 56.100 -0.010 0.000 0.901 185 R CB -0.247 30.049 30.300 -0.008 0.000 1.039 185 R HN 0.359 nan 8.270 nan 0.000 0.456 186 Y N 2.890 123.183 120.300 -0.011 0.000 2.377 186 Y HA 0.168 4.717 4.550 -0.002 0.000 0.330 186 Y C 0.797 176.694 175.900 -0.005 0.000 1.108 186 Y CA 0.155 58.251 58.100 -0.007 0.000 1.308 186 Y CB 1.480 39.935 38.460 -0.009 0.000 1.216 186 Y HN 0.607 nan 8.280 nan 0.000 0.518 187 T N -1.273 113.335 114.554 0.089 0.000 2.883 187 T HA 0.223 4.572 4.350 -0.002 0.000 0.296 187 T C 0.698 175.432 174.700 0.056 0.000 1.117 187 T CA -1.032 61.103 62.100 0.059 0.000 1.006 187 T CB 1.857 70.738 68.868 0.021 0.000 1.191 187 T HN 0.679 nan 8.240 nan 0.000 0.508 188 Q N -0.021 119.805 119.800 0.043 0.000 2.096 188 Q HA -0.159 4.179 4.340 -0.002 0.000 0.208 188 Q C 1.396 177.415 176.000 0.032 0.000 0.993 188 Q CA 1.716 57.541 55.803 0.037 0.000 0.862 188 Q CB -0.207 28.547 28.738 0.026 0.000 0.915 188 Q HN 0.665 nan 8.270 nan 0.000 0.416 189 M N 0.739 120.353 119.600 0.024 0.000 2.618 189 M HA 0.013 4.491 4.480 -0.002 0.000 0.240 189 M C -0.139 176.172 176.300 0.018 0.000 1.123 189 M CA 0.389 55.701 55.300 0.021 0.000 1.060 189 M CB -0.523 32.087 32.600 0.017 0.000 1.535 189 M HN 0.262 nan 8.290 nan 0.000 0.507 190 N N 1.703 120.412 118.700 0.016 0.000 2.727 190 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 190 N C 0.192 175.691 175.510 -0.019 0.000 1.048 190 N CA 0.775 53.822 53.050 -0.005 0.000 0.714 190 N CB -1.127 37.366 38.487 0.010 0.000 0.959 190 N HN 0.462 nan 8.380 nan 0.000 0.544 191 D N 0.203 120.592 120.400 -0.019 0.000 2.182 191 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 191 D C 0.557 176.839 176.300 -0.031 0.000 0.986 191 D CA 1.000 54.989 54.000 -0.018 0.000 0.847 191 D CB 0.003 40.791 40.800 -0.020 0.000 0.942 191 D HN 0.419 nan 8.370 nan 0.000 0.467 192 N N 1.013 119.671 118.700 -0.071 0.000 2.714 192 N HA 0.043 4.782 4.740 -0.002 0.000 0.298 192 N C 1.126 176.573 175.510 -0.105 0.000 1.298 192 N CA -0.032 52.965 53.050 -0.087 0.000 1.007 192 N CB 0.591 39.001 38.487 -0.127 0.000 1.318 192 N HN 0.419 nan 8.380 nan 0.000 0.516 193 R N -0.902 119.565 120.500 -0.055 0.000 2.312 193 R HA 0.130 4.469 4.340 -0.002 0.000 0.205 193 R C 1.385 177.658 176.300 -0.045 0.000 0.904 193 R CA -0.042 56.015 56.100 -0.071 0.000 1.052 193 R CB -0.341 29.924 30.300 -0.058 0.000 1.014 193 R HN 0.224 nan 8.270 nan 0.000 0.503 194 H N 1.363 120.386 119.070 -0.079 0.000 2.289 194 H HA -0.099 4.456 4.556 -0.002 0.000 0.296 194 H C 1.890 177.190 175.328 -0.048 0.000 1.091 194 H CA 2.507 58.527 56.048 -0.047 0.000 1.274 194 H CB -0.044 29.717 29.762 -0.002 0.000 1.364 194 H HN 0.446 nan 8.280 nan 0.000 0.490 195 G N -0.754 108.090 108.800 0.074 0.000 2.421 195 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 195 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 195 G C 1.824 176.702 174.900 -0.036 0.000 1.171 195 G CA 1.314 46.434 45.100 0.034 0.000 0.775 195 G HN 0.388 nan 8.290 nan 0.000 0.543 196 T N 0.588 115.102 114.554 -0.067 0.000 2.746 196 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 196 T C 2.486 177.089 174.700 -0.162 0.000 1.039 196 T CA 1.154 63.197 62.100 -0.095 0.000 1.142 196 T CB -0.146 68.671 68.868 -0.084 0.000 0.866 196 T HN 0.260 nan 8.240 nan 0.000 0.444 197 R N 0.117 120.471 120.500 -0.243 0.000 2.096 197 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 197 R C 2.735 178.877 176.300 -0.262 0.000 1.127 197 R CA 1.375 57.241 56.100 -0.390 0.000 0.968 197 R CB -0.727 29.072 30.300 -0.835 0.000 0.861 197 R HN 0.396 nan 8.270 nan 0.000 0.440 198 C N -0.008 119.190 119.300 -0.171 0.000 2.457 198 C HA 0.027 4.486 4.460 -0.002 0.000 0.278 198 C C 2.921 177.900 174.990 -0.018 0.000 1.309 198 C CA 0.509 59.503 59.018 -0.040 0.000 1.735 198 C CB -0.876 26.850 27.740 -0.023 0.000 1.992 198 C HN 0.573 nan 8.230 nan 0.000 0.493 199 A N 1.197 124.000 122.820 -0.029 0.000 1.883 199 A HA 0.004 4.322 4.320 -0.002 0.000 0.217 199 A C 2.435 180.015 177.584 -0.006 0.000 1.186 199 A CA 2.196 54.232 52.037 -0.002 0.000 0.624 199 A CB -1.375 17.629 19.000 0.006 0.000 0.822 199 A HN 0.536 nan 8.150 nan 0.000 0.444 200 G N -0.751 108.018 108.800 -0.052 0.000 2.442 200 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 200 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 200 G C 1.411 176.333 174.900 0.036 0.000 1.141 200 G CA 1.184 46.260 45.100 -0.039 0.000 0.763 200 G HN 0.634 nan 8.290 nan 0.000 0.554 201 E N -0.530 119.697 120.200 0.046 0.000 2.150 201 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 201 E C 2.678 179.341 176.600 0.105 0.000 0.985 201 E CA 0.692 57.148 56.400 0.094 0.000 0.814 201 E CB 0.077 29.820 29.700 0.072 0.000 0.752 201 E HN 0.343 nan 8.360 nan 0.000 0.466 202 V N -0.169 119.788 119.914 0.072 0.000 2.331 202 V HA 0.021 4.140 4.120 -0.002 0.000 0.242 202 V C 1.256 177.401 176.094 0.085 0.000 1.034 202 V CA 1.487 63.829 62.300 0.070 0.000 1.027 202 V CB 0.180 32.028 31.823 0.042 0.000 0.667 202 V HN 0.256 nan 8.190 nan 0.000 0.457 203 A N -0.432 122.432 122.820 0.074 0.000 2.806 203 A HA 0.753 5.072 4.320 -0.002 0.000 0.266 203 A C 0.363 177.996 177.584 0.081 0.000 0.926 203 A CA 0.226 52.311 52.037 0.080 0.000 1.068 203 A CB -0.184 18.848 19.000 0.053 0.000 1.189 203 A HN 0.428 nan 8.150 nan 0.000 0.481 204 A N 0.190 123.061 122.820 0.085 0.000 2.462 204 A HA 0.506 4.825 4.320 -0.002 0.000 0.243 204 A C 0.543 178.164 177.584 0.062 0.000 1.076 204 A CA 0.029 52.100 52.037 0.057 0.000 0.773 204 A CB 0.034 19.065 19.000 0.051 0.000 1.010 204 A HN 0.798 nan 8.150 nan 0.000 0.493 205 V N 1.776 121.712 119.914 0.036 0.000 2.763 205 V HA 0.317 4.436 4.120 -0.002 0.000 0.306 205 V C 1.031 177.069 176.094 -0.093 0.000 1.059 205 V CA 0.658 62.956 62.300 -0.003 0.000 1.138 205 V CB 0.512 32.339 31.823 0.006 0.000 0.940 205 V HN 1.118 nan 8.190 nan 0.000 0.489 206 A N 4.063 126.742 122.820 -0.235 0.000 2.294 206 A HA 0.599 4.918 4.320 -0.002 0.000 0.330 206 A C 0.717 178.085 177.584 -0.361 0.000 1.133 206 A CA -0.619 51.138 52.037 -0.468 0.000 0.836 206 A CB 0.285 18.570 19.000 -1.191 0.000 1.190 206 A HN 0.986 nan 8.150 nan 0.000 0.492 207 N N 0.610 119.101 118.700 -0.348 0.000 2.727 207 N HA -0.174 4.565 4.740 -0.002 0.000 0.249 207 N C -0.050 175.370 175.510 -0.150 0.000 1.048 207 N CA 1.279 54.181 53.050 -0.246 0.000 0.714 207 N CB -0.811 37.512 38.487 -0.272 0.000 0.959 207 N HN 0.863 nan 8.380 nan 0.000 0.544 208 N N -1.425 117.207 118.700 -0.113 0.000 2.238 208 N HA 0.212 4.951 4.740 -0.002 0.000 0.235 208 N C 1.024 176.510 175.510 -0.041 0.000 1.209 208 N CA 0.521 53.532 53.050 -0.065 0.000 0.879 208 N CB 0.109 38.568 38.487 -0.046 0.000 1.136 208 N HN 0.311 nan 8.380 nan 0.000 0.517 209 G N -0.159 108.613 108.800 -0.046 0.000 2.187 209 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.261 209 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.261 209 G C -0.533 174.366 174.900 -0.001 0.000 1.000 209 G CA 0.733 45.820 45.100 -0.022 0.000 0.718 209 G HN 0.342 nan 8.290 nan 0.000 0.519 210 V N -0.459 119.459 119.914 0.006 0.000 2.540 210 V HA 0.627 4.746 4.120 -0.002 0.000 0.302 210 V C 1.546 177.672 176.094 0.054 0.000 1.035 210 V CA -0.319 62.002 62.300 0.035 0.000 0.873 210 V CB 0.738 32.590 31.823 0.049 0.000 0.992 210 V HN 1.168 nan 8.190 nan 0.000 0.428 211 c N 3.810 122.454 118.600 0.072 0.000 0.169 211 c HA -0.232 4.337 4.570 -0.002 0.000 0.017 211 c C 1.680 175.824 174.090 0.090 0.000 0.171 211 c CA 1.748 58.129 56.329 0.088 0.000 0.499 211 c CB -1.185 41.388 42.510 0.105 0.000 3.212 211 c HN 1.377 nan 8.230 nan 0.000 1.118 212 G N -1.063 107.798 108.800 0.103 0.000 3.286 212 G HA2 0.715 4.674 3.960 -0.002 0.000 0.166 212 G HA3 0.715 4.674 3.960 -0.002 0.000 0.166 212 G C -0.508 174.459 174.900 0.111 0.000 1.155 212 G CA 0.663 45.848 45.100 0.142 0.000 0.871 212 G HN 2.153 nan 8.290 nan 0.000 0.637 213 V N -2.849 117.172 119.914 0.178 0.000 3.114 213 V HA 0.915 5.034 4.120 -0.002 0.000 0.308 213 V C 0.154 176.402 176.094 0.257 0.000 1.168 213 V CA -0.159 62.224 62.300 0.139 0.000 1.015 213 V CB 1.413 33.238 31.823 0.003 0.000 1.050 213 V HN 1.314 nan 8.190 nan 0.000 0.433 214 G N 0.377 109.330 108.800 0.256 0.000 2.477 214 G HA2 0.492 4.451 3.960 -0.002 0.000 0.304 214 G HA3 0.492 4.451 3.960 -0.002 0.000 0.304 214 G C 0.650 175.787 174.900 0.394 0.000 1.175 214 G CA -0.059 45.203 45.100 0.270 0.000 0.907 214 G HN 1.100 nan 8.290 nan 0.000 0.509 215 V N 1.074 121.193 119.914 0.342 0.000 2.287 215 V HA -0.113 4.006 4.120 -0.002 0.000 0.248 215 V C 2.216 178.522 176.094 0.354 0.000 1.053 215 V CA 2.342 64.877 62.300 0.391 0.000 1.027 215 V CB -0.577 31.365 31.823 0.198 0.000 0.646 215 V HN 0.816 nan 8.190 nan 0.000 0.447 216 A N -0.566 122.344 122.820 0.151 0.000 3.173 216 A HA 0.432 4.751 4.320 -0.002 0.000 0.304 216 A C 0.761 178.308 177.584 -0.062 0.000 1.318 216 A CA -0.536 51.495 52.037 -0.010 0.000 1.069 216 A CB -0.593 18.404 19.000 -0.006 0.000 1.147 216 A HN 0.611 nan 8.150 nan 0.000 0.547 217 Y N -0.811 119.466 120.300 -0.038 0.000 2.716 217 Y HA 0.013 4.561 4.550 -0.002 0.000 0.302 217 Y C 0.883 176.685 175.900 -0.163 0.000 1.160 217 Y CA 0.636 58.665 58.100 -0.118 0.000 1.362 217 Y CB -0.510 37.823 38.460 -0.212 0.000 0.988 217 Y HN 0.452 nan 8.280 nan 0.000 0.546 218 N N 0.347 118.951 118.700 -0.159 0.000 2.177 218 N HA 0.333 5.072 4.740 -0.002 0.000 0.218 218 N C 0.179 175.581 175.510 -0.180 0.000 1.182 218 N CA 0.466 53.378 53.050 -0.230 0.000 0.882 218 N CB 0.609 38.678 38.487 -0.697 0.000 1.052 218 N HN 0.396 nan 8.380 nan 0.000 0.519 219 A N 0.801 123.560 122.820 -0.102 0.000 2.272 219 A HA 0.512 4.831 4.320 -0.002 0.000 0.275 219 A C 0.419 177.996 177.584 -0.012 0.000 1.096 219 A CA -0.361 51.647 52.037 -0.049 0.000 0.822 219 A CB 0.876 19.855 19.000 -0.036 0.000 1.088 219 A HN 0.027 nan 8.150 nan 0.000 0.495 220 R N -0.193 120.304 120.500 -0.006 0.000 2.349 220 R HA 0.482 4.821 4.340 -0.002 0.000 0.299 220 R C -1.381 174.909 176.300 -0.015 0.000 1.027 220 R CA -0.448 55.649 56.100 -0.005 0.000 0.958 220 R CB 1.202 31.494 30.300 -0.012 0.000 1.047 220 R HN 0.562 nan 8.270 nan 0.000 0.468 221 I N 0.785 121.356 120.570 0.001 0.000 2.465 221 I HA 0.516 4.685 4.170 -0.002 0.000 0.291 221 I C -0.253 175.870 176.117 0.011 0.000 1.014 221 I CA -0.268 61.043 61.300 0.019 0.000 1.093 221 I CB 1.970 40.008 38.000 0.063 0.000 1.267 221 I HN 0.703 nan 8.210 nan 0.000 0.431 222 G N 3.887 112.691 108.800 0.008 0.000 2.714 222 G HA2 0.811 4.770 3.960 -0.002 0.000 0.292 222 G HA3 0.811 4.770 3.960 -0.002 0.000 0.292 222 G C -1.162 173.810 174.900 0.121 0.000 1.308 222 G CA -0.724 44.392 45.100 0.027 0.000 0.964 222 G HN 0.906 nan 8.290 nan 0.000 0.484 223 G N -1.532 107.377 108.800 0.182 0.000 2.682 223 G HA2 0.555 4.513 3.960 -0.002 0.000 0.300 223 G HA3 0.555 4.513 3.960 -0.002 0.000 0.300 223 G C -1.657 173.344 174.900 0.168 0.000 1.391 223 G CA -0.384 44.813 45.100 0.162 0.000 0.990 223 G HN 0.839 nan 8.290 nan 0.000 0.501 224 V N 1.773 121.782 119.914 0.158 0.000 2.378 224 V HA 0.441 4.560 4.120 -0.002 0.000 0.288 224 V C 0.429 176.589 176.094 0.110 0.000 1.016 224 V CA -0.860 61.543 62.300 0.171 0.000 0.840 224 V CB 1.349 33.293 31.823 0.201 0.000 0.994 224 V HN 0.775 nan 8.190 nan 0.000 0.431 225 R N 5.177 125.729 120.500 0.087 0.000 2.248 225 R HA 0.389 4.728 4.340 -0.002 0.000 0.337 225 R C 0.429 176.735 176.300 0.011 0.000 1.085 225 R CA -0.143 55.973 56.100 0.027 0.000 0.934 225 R CB 0.342 30.647 30.300 0.009 0.000 1.034 225 R HN 0.806 nan 8.270 nan 0.000 0.465 226 M N 2.668 122.236 119.600 -0.053 0.000 2.215 226 M HA 0.191 4.670 4.480 -0.002 0.000 0.391 226 M C -0.369 175.799 176.300 -0.220 0.000 0.914 226 M CA 0.377 55.614 55.300 -0.105 0.000 1.035 226 M CB 0.626 33.171 32.600 -0.091 0.000 1.944 226 M HN 0.389 nan 8.290 nan 0.000 0.656 227 L N -0.206 120.874 121.223 -0.237 0.000 2.590 227 L HA 0.288 4.627 4.340 -0.002 0.000 0.227 227 L C 0.469 177.234 176.870 -0.175 0.000 1.099 227 L CA 0.097 54.765 54.840 -0.287 0.000 0.872 227 L CB 0.211 42.066 42.059 -0.341 0.000 1.088 227 L HN 0.236 nan 8.230 nan 0.000 0.479 228 D N 1.407 121.734 120.400 -0.123 0.000 2.845 228 D HA 0.395 5.034 4.640 -0.002 0.000 0.235 228 D C 0.378 176.637 176.300 -0.069 0.000 1.158 228 D CA 0.425 54.373 54.000 -0.086 0.000 0.990 228 D CB -0.108 40.651 40.800 -0.068 0.000 1.094 228 D HN 0.315 nan 8.370 nan 0.000 0.486 229 G N 0.478 109.232 108.800 -0.077 0.000 2.344 229 G HA2 0.004 3.963 3.960 -0.002 0.000 0.282 229 G HA3 0.004 3.963 3.960 -0.002 0.000 0.282 229 G C -1.228 173.633 174.900 -0.065 0.000 1.281 229 G CA -0.944 44.121 45.100 -0.058 0.000 0.877 229 G HN 0.175 nan 8.290 nan 0.000 0.494 230 E N -0.012 120.159 120.200 -0.048 0.000 2.265 230 E HA 0.384 4.733 4.350 -0.002 0.000 0.272 230 E C -0.157 176.405 176.600 -0.062 0.000 1.067 230 E CA -0.373 56.000 56.400 -0.046 0.000 0.900 230 E CB 0.813 30.497 29.700 -0.026 0.000 1.017 230 E HN 0.279 nan 8.360 nan 0.000 0.431 231 V N 6.466 126.330 119.914 -0.083 0.000 2.223 231 V HA 0.051 4.170 4.120 -0.002 0.000 0.249 231 V C 0.754 176.815 176.094 -0.054 0.000 1.233 231 V CA -0.190 62.042 62.300 -0.114 0.000 1.131 231 V CB -0.346 31.356 31.823 -0.201 0.000 1.298 231 V HN 0.772 nan 8.190 nan 0.000 0.498 232 T N -0.754 113.779 114.554 -0.033 0.000 2.788 232 T HA 0.148 4.497 4.350 -0.002 0.000 0.280 232 T C 1.055 175.763 174.700 0.013 0.000 0.984 232 T CA -0.133 61.966 62.100 -0.003 0.000 0.972 232 T CB 1.268 70.134 68.868 -0.003 0.000 1.039 232 T HN 0.430 nan 8.240 nan 0.000 0.530 233 D N 0.649 121.067 120.400 0.030 0.000 2.097 233 D HA -0.082 4.557 4.640 -0.002 0.000 0.195 233 D C 2.297 178.606 176.300 0.014 0.000 0.989 233 D CA 1.818 55.842 54.000 0.040 0.000 0.827 233 D CB -0.703 40.117 40.800 0.035 0.000 0.966 233 D HN 0.712 nan 8.370 nan 0.000 0.456 234 A N -0.120 122.702 122.820 0.002 0.000 1.933 234 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 234 A C 2.574 180.149 177.584 -0.015 0.000 1.175 234 A CA 1.532 53.563 52.037 -0.010 0.000 0.628 234 A CB -0.749 18.246 19.000 -0.008 0.000 0.814 234 A HN 0.222 nan 8.150 nan 0.000 0.444 235 V N 0.175 120.082 119.914 -0.013 0.000 2.295 235 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 235 V C 2.433 178.515 176.094 -0.020 0.000 1.049 235 V CA 2.302 64.589 62.300 -0.021 0.000 1.024 235 V CB -0.780 31.017 31.823 -0.044 0.000 0.648 235 V HN 0.658 nan 8.190 nan 0.000 0.447 236 E N 0.344 120.541 120.200 -0.005 0.000 2.077 236 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 236 E C 2.306 178.902 176.600 -0.007 0.000 0.989 236 E CA 1.289 57.717 56.400 0.047 0.000 0.800 236 E CB -0.341 29.454 29.700 0.160 0.000 0.746 236 E HN 0.594 nan 8.360 nan 0.000 0.452 237 A N 1.584 124.379 122.820 -0.042 0.000 1.933 237 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 237 A C 2.065 179.600 177.584 -0.081 0.000 1.175 237 A CA 1.141 53.122 52.037 -0.093 0.000 0.628 237 A CB -0.314 18.642 19.000 -0.073 0.000 0.814 237 A HN 0.074 nan 8.150 nan 0.000 0.444 238 R N -0.463 120.005 120.500 -0.054 0.000 2.115 238 R HA -0.001 4.338 4.340 -0.002 0.000 0.226 238 R C 2.383 178.661 176.300 -0.035 0.000 1.100 238 R CA 1.300 57.362 56.100 -0.063 0.000 0.980 238 R CB -0.249 30.007 30.300 -0.074 0.000 0.875 238 R HN 0.491 nan 8.270 nan 0.000 0.445 239 S N 1.047 116.751 115.700 0.006 0.000 2.345 239 S HA -0.045 4.424 4.470 -0.002 0.000 0.219 239 S C 1.760 176.410 174.600 0.083 0.000 1.031 239 S CA 0.748 58.997 58.200 0.082 0.000 0.984 239 S CB -0.093 63.175 63.200 0.113 0.000 0.874 239 S HN 0.070 nan 8.310 nan 0.000 0.451 240 L N 1.227 122.431 121.223 -0.032 0.000 2.191 240 L HA 0.026 4.365 4.340 -0.002 0.000 0.212 240 L C 2.103 178.837 176.870 -0.225 0.000 1.103 240 L CA 1.414 56.132 54.840 -0.203 0.000 0.769 240 L CB -1.587 40.185 42.059 -0.478 0.000 0.908 240 L HN 0.428 nan 8.230 nan 0.000 0.438 241 G N -1.387 107.355 108.800 -0.096 0.000 3.523 241 G HA2 0.196 4.155 3.960 -0.002 0.000 0.270 241 G HA3 0.196 4.155 3.960 -0.002 0.000 0.270 241 G C 0.123 175.052 174.900 0.048 0.000 1.134 241 G CA -0.287 44.794 45.100 -0.030 0.000 0.825 241 G HN 0.139 nan 8.290 nan 0.000 0.534 242 L N 0.447 121.753 121.223 0.138 0.000 2.369 242 L HA 0.387 4.726 4.340 -0.002 0.000 0.279 242 L C 0.142 177.134 176.870 0.204 0.000 1.108 242 L CA -0.317 54.607 54.840 0.140 0.000 0.852 242 L CB -0.243 41.925 42.059 0.181 0.000 1.169 242 L HN 0.248 nan 8.230 nan 0.000 0.452 243 N N 3.563 122.324 118.700 0.101 0.000 2.705 243 N HA -0.186 4.553 4.740 -0.002 0.000 0.255 243 N C -2.047 173.540 175.510 0.129 0.000 1.008 243 N CA 0.861 53.972 53.050 0.101 0.000 0.742 243 N CB -0.792 37.764 38.487 0.115 0.000 0.906 243 N HN 0.554 nan 8.380 nan 0.000 0.541 244 P HA -0.151 nan 4.420 nan 0.000 0.218 244 P C 0.598 177.935 177.300 0.062 0.000 1.146 244 P CA 1.213 64.396 63.100 0.138 0.000 0.820 244 P CB 0.191 31.945 31.700 0.090 0.000 0.778 245 N N -2.787 115.938 118.700 0.041 0.000 2.230 245 N HA -0.015 4.724 4.740 -0.002 0.000 0.202 245 N C 1.081 176.582 175.510 -0.016 0.000 1.119 245 N CA 0.366 53.424 53.050 0.013 0.000 0.851 245 N CB -0.219 38.288 38.487 0.034 0.000 0.990 245 N HN 0.321 nan 8.380 nan 0.000 0.497 246 H N -0.419 118.561 119.070 -0.150 0.000 2.521 246 H HA 0.396 4.951 4.556 -0.002 0.000 0.267 246 H C 0.090 175.183 175.328 -0.392 0.000 0.963 246 H CA 0.140 56.060 56.048 -0.214 0.000 1.175 246 H CB 0.519 30.207 29.762 -0.122 0.000 1.450 246 H HN -0.107 nan 8.280 nan 0.000 0.472 247 I N 1.669 121.998 120.570 -0.401 0.000 2.371 247 I HA 0.096 4.265 4.170 -0.002 0.000 0.290 247 I C 0.482 176.273 176.117 -0.544 0.000 1.028 247 I CA -0.024 60.947 61.300 -0.547 0.000 1.345 247 I CB 1.359 39.020 38.000 -0.564 0.000 1.407 247 I HN 0.435 nan 8.210 nan 0.000 0.501 248 H N 5.315 124.217 119.070 -0.280 0.000 2.418 248 H HA 0.354 4.909 4.556 -0.002 0.000 0.300 248 H C -0.118 175.107 175.328 -0.172 0.000 1.041 248 H CA 0.573 56.520 56.048 -0.168 0.000 1.364 248 H CB 0.311 30.000 29.762 -0.122 0.000 1.439 248 H HN 0.376 nan 8.280 nan 0.000 0.540 249 I N 0.761 121.259 120.570 -0.120 0.000 2.498 249 I HA 0.203 4.372 4.170 -0.002 0.000 0.290 249 I C -1.343 174.657 176.117 -0.195 0.000 1.032 249 I CA -0.915 60.336 61.300 -0.083 0.000 1.073 249 I CB 1.895 39.890 38.000 -0.009 0.000 1.251 249 I HN 0.033 nan 8.210 nan 0.000 0.426 250 Y N 3.543 123.853 120.300 0.017 0.000 2.341 250 Y HA 0.466 5.015 4.550 -0.002 0.000 0.337 250 Y C 0.439 176.399 175.900 0.100 0.000 1.014 250 Y CA -0.616 57.549 58.100 0.108 0.000 1.111 250 Y CB 2.012 40.636 38.460 0.273 0.000 1.194 250 Y HN 0.413 nan 8.280 nan 0.000 0.462 251 S N 2.569 118.366 115.700 0.162 0.000 2.530 251 S HA 0.827 5.296 4.470 -0.002 0.000 0.322 251 S C -0.894 173.638 174.600 -0.113 0.000 1.085 251 S CA -0.510 57.704 58.200 0.023 0.000 1.096 251 S CB 0.118 63.327 63.200 0.015 0.000 0.988 251 S HN 0.751 nan 8.310 nan 0.000 0.466 252 A N 3.988 126.520 122.820 -0.479 0.000 2.323 252 A HA 0.623 4.942 4.320 -0.002 0.000 0.305 252 A C -0.038 176.909 177.584 -1.062 0.000 1.275 252 A CA -0.602 50.848 52.037 -0.978 0.000 0.804 252 A CB 0.891 18.527 19.000 -2.273 0.000 1.152 252 A HN 0.654 nan 8.150 nan 0.000 0.487 253 S N 4.534 120.001 115.700 -0.388 0.000 3.334 253 S HA 0.469 4.938 4.470 -0.002 0.000 0.188 253 S C -0.597 174.062 174.600 0.099 0.000 1.404 253 S CA -0.505 57.618 58.200 -0.129 0.000 1.040 253 S CB -0.706 62.568 63.200 0.124 0.000 1.352 253 S HN 0.770 nan 8.310 nan 0.000 0.501 254 W N -0.689 120.541 121.300 -0.117 0.000 2.989 254 W HA 0.701 5.359 4.660 -0.002 0.000 0.344 254 W C -0.307 176.297 176.519 0.142 0.000 1.233 254 W CA -1.044 56.284 57.345 -0.028 0.000 1.187 254 W CB 0.582 29.985 29.460 -0.096 0.000 1.443 254 W HN 0.380 nan 8.180 nan 0.000 0.573 255 G N 0.378 109.459 108.800 0.468 0.000 2.325 255 G HA2 0.514 4.473 3.960 -0.002 0.000 0.295 255 G HA3 0.514 4.473 3.960 -0.002 0.000 0.295 255 G C -3.303 171.750 174.900 0.255 0.000 1.274 255 G CA -0.956 44.329 45.100 0.309 0.000 0.857 255 G HN 0.269 nan 8.290 nan 0.000 0.499 256 P HA 0.382 nan 4.420 nan 0.000 0.271 256 P C -0.225 177.158 177.300 0.138 0.000 1.233 256 P CA -0.285 62.929 63.100 0.190 0.000 0.789 256 P CB 0.534 32.359 31.700 0.209 0.000 0.951 257 E N 1.016 121.276 120.200 0.101 0.000 2.708 257 E HA -0.115 4.233 4.350 -0.002 0.000 0.260 257 E C -0.288 176.358 176.600 0.076 0.000 0.937 257 E CA 0.896 57.340 56.400 0.074 0.000 0.953 257 E CB -0.291 29.441 29.700 0.054 0.000 0.915 257 E HN 0.222 nan 8.360 nan 0.000 0.487 258 D N 4.013 124.457 120.400 0.072 0.000 3.072 258 D HA 0.012 4.651 4.640 -0.002 0.000 0.250 258 D C -0.203 176.134 176.300 0.062 0.000 1.304 258 D CA 0.036 54.080 54.000 0.074 0.000 0.861 258 D CB 0.112 40.958 40.800 0.077 0.000 1.062 258 D HN 0.486 nan 8.370 nan 0.000 0.481 259 D N -1.146 119.284 120.400 0.051 0.000 2.339 259 D HA 0.056 4.695 4.640 -0.002 0.000 0.217 259 D C 1.543 177.876 176.300 0.056 0.000 1.050 259 D CA 0.102 54.120 54.000 0.030 0.000 0.856 259 D CB 0.012 40.822 40.800 0.017 0.000 0.922 259 D HN 0.175 nan 8.370 nan 0.000 0.518 260 G N 0.626 109.476 108.800 0.084 0.000 2.143 260 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.248 260 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.248 260 G C 0.821 175.784 174.900 0.105 0.000 0.991 260 G CA 0.621 45.793 45.100 0.120 0.000 0.689 260 G HN 0.489 nan 8.290 nan 0.000 0.522 261 K N -0.886 119.556 120.400 0.071 0.000 2.502 261 K HA 0.230 4.549 4.320 -0.002 0.000 0.211 261 K C 1.048 177.648 176.600 0.001 0.000 1.259 261 K CA 0.687 57.003 56.287 0.049 0.000 0.983 261 K CB 1.047 33.593 32.500 0.076 0.000 1.054 261 K HN 0.399 nan 8.250 nan 0.000 0.572 262 T N -0.410 114.145 114.554 0.000 0.000 2.929 262 T HA 0.500 4.849 4.350 -0.002 0.000 0.284 262 T C -0.649 173.999 174.700 -0.085 0.000 1.014 262 T CA -0.610 61.469 62.100 -0.034 0.000 1.051 262 T CB 1.433 70.302 68.868 0.002 0.000 1.028 262 T HN -0.194 nan 8.240 nan 0.000 0.485 263 V N 4.221 124.032 119.914 -0.171 0.000 2.419 263 V HA 0.589 4.708 4.120 -0.002 0.000 0.287 263 V C -0.833 175.084 176.094 -0.295 0.000 1.017 263 V CA -0.620 61.464 62.300 -0.360 0.000 0.844 263 V CB 1.212 32.696 31.823 -0.566 0.000 1.011 263 V HN 1.064 nan 8.190 nan 0.000 0.429 264 D N 2.631 122.952 120.400 -0.131 0.000 2.609 264 D HA 0.814 5.453 4.640 -0.002 0.000 0.239 264 D C -0.160 176.319 176.300 0.298 0.000 1.229 264 D CA 0.203 54.251 54.000 0.080 0.000 0.808 264 D CB 2.651 43.524 40.800 0.122 0.000 1.448 264 D HN 0.717 nan 8.370 nan 0.000 0.433 265 G N 0.279 109.251 108.800 0.287 0.000 2.663 265 G HA2 0.616 4.574 3.960 -0.002 0.000 0.299 265 G HA3 0.616 4.574 3.960 -0.002 0.000 0.299 265 G C -2.799 172.027 174.900 -0.123 0.000 1.372 265 G CA -1.023 44.109 45.100 0.054 0.000 0.781 265 G HN 0.418 nan 8.290 nan 0.000 0.491 266 P HA 0.375 nan 4.420 nan 0.000 0.267 266 P C 0.172 177.451 177.300 -0.035 0.000 1.200 266 P CA 0.325 63.278 63.100 -0.244 0.000 0.772 266 P CB 1.316 32.832 31.700 -0.306 0.000 0.855 267 A N 3.178 126.027 122.820 0.049 0.000 2.450 267 A HA 0.298 4.616 4.320 -0.002 0.000 0.281 267 A C 1.799 179.394 177.584 0.018 0.000 1.372 267 A CA -0.212 51.850 52.037 0.042 0.000 0.886 267 A CB -0.106 18.931 19.000 0.060 0.000 1.462 267 A HN 0.366 nan 8.150 nan 0.000 0.514 268 R N -1.225 119.286 120.500 0.019 0.000 2.097 268 R HA -0.115 4.223 4.340 -0.002 0.000 0.236 268 R C 1.968 178.268 176.300 -0.000 0.000 1.135 268 R CA 2.156 58.263 56.100 0.011 0.000 0.934 268 R CB -0.946 29.362 30.300 0.012 0.000 0.846 268 R HN 0.674 nan 8.270 nan 0.000 0.431 269 L N -0.817 120.402 121.223 -0.006 0.000 2.093 269 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 269 L C 2.394 179.230 176.870 -0.056 0.000 1.085 269 L CA 1.237 56.062 54.840 -0.026 0.000 0.755 269 L CB -0.550 41.496 42.059 -0.023 0.000 0.904 269 L HN 0.299 nan 8.230 nan 0.000 0.435 270 A N -0.105 122.683 122.820 -0.054 0.000 1.930 270 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 270 A C 2.165 179.655 177.584 -0.156 0.000 1.175 270 A CA 1.738 53.695 52.037 -0.135 0.000 0.627 270 A CB -0.387 18.589 19.000 -0.039 0.000 0.815 270 A HN 0.359 nan 8.150 nan 0.000 0.443 271 E N 0.397 120.579 120.200 -0.029 0.000 2.077 271 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 271 E C 1.881 178.501 176.600 0.033 0.000 0.989 271 E CA 1.828 58.258 56.400 0.051 0.000 0.800 271 E CB -0.262 29.458 29.700 0.033 0.000 0.746 271 E HN 0.710 nan 8.360 nan 0.000 0.452 272 E N -0.305 119.893 120.200 -0.003 0.000 2.051 272 E HA -0.198 4.150 4.350 -0.002 0.000 0.192 272 E C 2.059 178.626 176.600 -0.055 0.000 0.991 272 E CA 0.939 57.336 56.400 -0.005 0.000 0.799 272 E CB -0.247 29.438 29.700 -0.024 0.000 0.748 272 E HN 0.379 nan 8.360 nan 0.000 0.449 273 A N 0.865 123.610 122.820 -0.125 0.000 1.908 273 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 273 A C 1.974 179.433 177.584 -0.209 0.000 1.181 273 A CA 1.274 53.200 52.037 -0.185 0.000 0.627 273 A CB -0.955 17.880 19.000 -0.275 0.000 0.818 273 A HN 0.233 nan 8.150 nan 0.000 0.445 274 F N -1.637 118.114 119.950 -0.332 0.000 2.069 274 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 274 F C 2.244 177.658 175.800 -0.643 0.000 1.113 274 F CA 1.602 59.257 58.000 -0.575 0.000 1.214 274 F CB -0.316 38.323 39.000 -0.601 0.000 0.978 274 F HN 0.343 nan 8.300 nan 0.000 0.474 275 F N 0.467 120.055 119.950 -0.603 0.000 2.146 275 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 275 F C 2.752 178.344 175.800 -0.346 0.000 1.096 275 F CA 0.830 58.426 58.000 -0.672 0.000 1.275 275 F CB -0.190 38.587 39.000 -0.372 0.000 1.008 275 F HN -0.196 nan 8.300 nan 0.000 0.480 276 R N 0.471 120.955 120.500 -0.026 0.000 2.081 276 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 276 R C 2.320 178.607 176.300 -0.023 0.000 1.131 276 R CA 1.552 57.608 56.100 -0.073 0.000 0.960 276 R CB -0.876 29.381 30.300 -0.071 0.000 0.856 276 R HN 0.387 nan 8.270 nan 0.000 0.436 277 G N -0.285 108.533 108.800 0.029 0.000 2.408 277 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 277 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 277 G C 1.330 176.234 174.900 0.006 0.000 1.150 277 G CA 0.479 45.633 45.100 0.089 0.000 0.776 277 G HN 0.248 nan 8.290 nan 0.000 0.542 278 V N 0.605 120.468 119.914 -0.086 0.000 2.871 278 V HA -0.065 4.053 4.120 -0.002 0.000 0.256 278 V C 2.847 178.840 176.094 -0.169 0.000 1.082 278 V CA 2.069 64.125 62.300 -0.406 0.000 1.105 278 V CB 0.268 31.520 31.823 -0.952 0.000 0.713 278 V HN 0.359 nan 8.190 nan 0.000 0.473 279 S N -0.920 114.779 115.700 -0.001 0.000 2.427 279 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 279 S C 1.706 176.347 174.600 0.068 0.000 1.047 279 S CA 0.565 58.816 58.200 0.085 0.000 0.953 279 S CB 0.107 63.301 63.200 -0.010 0.000 0.824 279 S HN 0.642 nan 8.310 nan 0.000 0.502 280 Q N 0.498 120.315 119.800 0.029 0.000 2.316 280 Q HA 0.276 4.615 4.340 -0.002 0.000 0.235 280 Q C 1.025 177.053 176.000 0.048 0.000 0.863 280 Q CA -0.086 55.736 55.803 0.033 0.000 0.939 280 Q CB 0.369 29.108 28.738 0.003 0.000 1.108 280 Q HN 0.433 nan 8.270 nan 0.000 0.522 281 G N 0.859 109.689 108.800 0.049 0.000 2.664 281 G HA2 0.049 4.008 3.960 -0.002 0.000 0.242 281 G HA3 0.049 4.008 3.960 -0.002 0.000 0.242 281 G C -0.341 174.604 174.900 0.076 0.000 1.225 281 G CA -0.409 44.727 45.100 0.059 0.000 0.849 281 G HN 0.307 nan 8.290 nan 0.000 0.581 282 R N -0.560 119.980 120.500 0.068 0.000 3.251 282 R HA -0.191 4.148 4.340 -0.002 0.000 0.249 282 R C 1.443 177.798 176.300 0.092 0.000 0.949 282 R CA 0.739 56.890 56.100 0.086 0.000 0.645 282 R CB -1.627 28.751 30.300 0.130 0.000 1.065 282 R HN 1.970 nan 8.270 nan 0.000 0.452 283 G N -1.354 107.489 108.800 0.072 0.000 2.321 283 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.287 283 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.287 283 G C 0.997 175.945 174.900 0.080 0.000 1.018 283 G CA 1.118 46.259 45.100 0.069 0.000 0.855 283 G HN 1.469 nan 8.290 nan 0.000 0.507 284 G N -1.949 106.906 108.800 0.092 0.000 2.194 284 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.236 284 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.236 284 G C 1.125 176.121 174.900 0.162 0.000 0.987 284 G CA 0.676 45.843 45.100 0.113 0.000 0.635 284 G HN 1.137 nan 8.290 nan 0.000 0.520 285 L N 0.829 122.150 121.223 0.163 0.000 2.418 285 L HA 0.454 4.793 4.340 -0.002 0.000 0.218 285 L C 1.557 178.612 176.870 0.309 0.000 1.125 285 L CA 0.911 55.874 54.840 0.206 0.000 0.835 285 L CB -0.276 41.879 42.059 0.161 0.000 0.953 285 L HN 1.232 nan 8.230 nan 0.000 0.454 286 G N -0.076 108.870 108.800 0.242 0.000 3.055 286 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.686 286 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.686 286 G C -0.367 174.599 174.900 0.110 0.000 1.087 286 G CA -0.687 44.538 45.100 0.208 0.000 0.779 286 G HN -0.004 nan 8.290 nan 0.000 0.599 287 S N 0.568 116.236 115.700 -0.054 0.000 2.579 287 S HA 0.468 4.937 4.470 -0.002 0.000 0.275 287 S C 0.941 175.352 174.600 -0.314 0.000 1.345 287 S CA 0.036 58.115 58.200 -0.202 0.000 1.031 287 S CB 0.731 63.646 63.200 -0.475 0.000 0.892 287 S HN 0.597 nan 8.310 nan 0.000 0.529 288 I N 2.884 123.333 120.570 -0.201 0.000 2.328 288 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 288 I C -1.110 174.974 176.117 -0.054 0.000 1.012 288 I CA -0.208 61.062 61.300 -0.049 0.000 1.195 288 I CB 0.562 38.606 38.000 0.073 0.000 1.350 288 I HN 0.484 nan 8.210 nan 0.000 0.464 289 F N 6.196 126.342 119.950 0.327 0.000 2.361 289 F HA 0.409 4.935 4.527 -0.002 0.000 0.364 289 F C 0.105 176.110 175.800 0.341 0.000 1.120 289 F CA -0.909 57.324 58.000 0.388 0.000 1.102 289 F CB 1.178 40.478 39.000 0.500 0.000 1.183 289 F HN 0.054 nan 8.300 nan 0.000 0.476 290 V N 3.720 123.882 119.914 0.413 0.000 2.427 290 V HA 0.270 4.389 4.120 -0.002 0.000 0.286 290 V C -0.576 175.651 176.094 0.222 0.000 1.034 290 V CA -0.836 61.624 62.300 0.268 0.000 0.893 290 V CB 1.470 33.374 31.823 0.136 0.000 0.982 290 V HN 0.720 nan 8.190 nan 0.000 0.452 291 W N 2.800 124.133 121.300 0.055 0.000 2.844 291 W HA 0.727 5.386 4.660 -0.002 0.000 0.340 291 W C -0.194 176.312 176.519 -0.022 0.000 1.093 291 W CA -1.002 56.333 57.345 -0.016 0.000 1.212 291 W CB 2.394 31.834 29.460 -0.033 0.000 1.422 291 W HN 0.601 nan 8.180 nan 0.000 0.515 292 A N 2.041 124.876 122.820 0.025 0.000 2.362 292 A HA 0.302 4.621 4.320 -0.002 0.000 0.276 292 A C 1.101 178.801 177.584 0.193 0.000 1.153 292 A CA 0.303 52.381 52.037 0.069 0.000 0.813 292 A CB 0.692 19.683 19.000 -0.014 0.000 1.081 292 A HN 0.652 nan 8.150 nan 0.000 0.507 293 S N 2.195 117.981 115.700 0.144 0.000 2.474 293 S HA 0.363 4.832 4.470 -0.002 0.000 0.235 293 S C 0.959 175.633 174.600 0.123 0.000 0.997 293 S CA 0.622 58.904 58.200 0.136 0.000 0.949 293 S CB -0.555 62.698 63.200 0.088 0.000 0.766 293 S HN 2.561 nan 8.310 nan 0.000 0.517 294 G N 0.469 109.335 108.800 0.110 0.000 2.453 294 G HA2 0.068 4.027 3.960 -0.002 0.000 0.665 294 G HA3 0.068 4.027 3.960 -0.002 0.000 0.665 294 G C -0.752 174.197 174.900 0.080 0.000 1.411 294 G CA -0.595 44.563 45.100 0.098 0.000 0.889 294 G HN 0.106 nan 8.290 nan 0.000 0.651 295 N N 0.079 118.812 118.700 0.056 0.000 2.275 295 N HA 0.188 4.927 4.740 -0.002 0.000 0.236 295 N C 1.566 177.109 175.510 0.055 0.000 1.154 295 N CA 0.579 53.647 53.050 0.029 0.000 0.866 295 N CB 1.269 39.708 38.487 -0.080 0.000 1.093 295 N HN 0.915 nan 8.380 nan 0.000 0.515 296 G N -0.273 108.568 108.800 0.068 0.000 3.327 296 G HA2 0.112 4.071 3.960 -0.002 0.000 0.240 296 G HA3 0.112 4.071 3.960 -0.002 0.000 0.240 296 G C 1.357 176.294 174.900 0.062 0.000 1.222 296 G CA 0.128 45.275 45.100 0.077 0.000 0.871 296 G HN 0.255 nan 8.290 nan 0.000 0.525 297 G N 1.161 109.989 108.800 0.047 0.000 2.476 297 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 297 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 297 G C 1.688 176.569 174.900 -0.031 0.000 1.164 297 G CA 0.907 46.011 45.100 0.006 0.000 0.768 297 G HN 0.505 nan 8.290 nan 0.000 0.560 298 R N 0.356 120.921 120.500 0.110 0.000 2.159 298 R HA -0.083 4.256 4.340 -0.002 0.000 0.237 298 R C 1.542 177.752 176.300 -0.149 0.000 1.131 298 R CA 1.429 57.553 56.100 0.040 0.000 0.982 298 R CB -0.011 30.426 30.300 0.229 0.000 0.868 298 R HN 0.254 nan 8.270 nan 0.000 0.453 299 E N -0.253 119.919 120.200 -0.047 0.000 2.479 299 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 299 E C -0.388 176.310 176.600 0.163 0.000 1.049 299 E CA 0.071 56.527 56.400 0.093 0.000 0.870 299 E CB 0.124 29.878 29.700 0.091 0.000 0.944 299 E HN 0.383 nan 8.360 nan 0.000 0.492 300 H N 0.037 119.195 119.070 0.147 0.000 2.862 300 H HA -0.163 4.391 4.556 -0.002 0.000 0.290 300 H C -0.025 175.341 175.328 0.064 0.000 1.211 300 H CA 0.934 57.029 56.048 0.078 0.000 1.140 300 H CB -1.676 28.109 29.762 0.039 0.000 1.341 300 H HN 0.240 nan 8.280 nan 0.000 0.392 301 D N 0.609 121.085 120.400 0.127 0.000 2.368 301 D HA 0.228 4.867 4.640 -0.002 0.000 0.240 301 D C 0.229 176.579 176.300 0.082 0.000 1.169 301 D CA 0.338 54.400 54.000 0.104 0.000 0.906 301 D CB 0.914 41.767 40.800 0.089 0.000 1.187 301 D HN 0.247 nan 8.370 nan 0.000 0.435 302 S N 0.812 116.560 115.700 0.081 0.000 2.478 302 S HA 0.267 4.736 4.470 -0.002 0.000 0.312 302 S C 1.151 175.807 174.600 0.093 0.000 1.094 302 S CA -0.824 57.421 58.200 0.075 0.000 1.081 302 S CB 0.195 63.440 63.200 0.076 0.000 1.007 302 S HN 0.607 nan 8.310 nan 0.000 0.475 303 c N 3.647 122.298 118.600 0.084 0.000 2.511 303 c HA 0.189 4.758 4.570 -0.002 0.000 0.277 303 c C 1.685 175.844 174.090 0.115 0.000 1.451 303 c CA -0.316 56.069 56.329 0.094 0.000 1.735 303 c CB -1.959 40.596 42.510 0.075 0.000 1.704 303 c HN 0.799 nan 8.230 nan 0.000 0.571 304 N N 0.143 118.931 118.700 0.146 0.000 2.461 304 N HA 0.037 4.776 4.740 -0.002 0.000 0.188 304 N C 0.860 176.574 175.510 0.340 0.000 1.134 304 N CA 0.537 53.711 53.050 0.206 0.000 0.878 304 N CB -0.326 38.325 38.487 0.273 0.000 0.972 304 N HN 0.599 nan 8.380 nan 0.000 0.456 305 C N 0.236 119.681 119.300 0.242 0.000 2.693 305 C HA 0.187 4.645 4.460 -0.002 0.000 0.286 305 C C 0.532 175.633 174.990 0.185 0.000 1.277 305 C CA -0.783 58.312 59.018 0.129 0.000 1.705 305 C CB -1.042 26.719 27.740 0.035 0.000 1.879 305 C HN 0.211 nan 8.230 nan 0.000 0.607 306 D N 0.167 120.733 120.400 0.278 0.000 2.461 306 D HA 0.256 4.895 4.640 -0.002 0.000 0.240 306 D C 1.192 177.613 176.300 0.203 0.000 1.094 306 D CA -0.092 54.056 54.000 0.246 0.000 0.868 306 D CB 1.254 42.154 40.800 0.167 0.000 1.062 306 D HN 0.256 nan 8.370 nan 0.000 0.530 307 G N 2.351 111.301 108.800 0.250 0.000 2.501 307 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.220 307 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.220 307 G C 0.836 175.428 174.900 -0.514 0.000 1.114 307 G CA 0.816 45.814 45.100 -0.169 0.000 0.757 307 G HN 0.493 nan 8.290 nan 0.000 0.559 308 Y N 1.049 121.117 120.300 -0.387 0.000 2.231 308 Y HA -0.019 4.530 4.550 -0.002 0.000 0.294 308 Y C 3.270 178.588 175.900 -0.969 0.000 1.120 308 Y CA 1.529 59.095 58.100 -0.890 0.000 1.141 308 Y CB -0.633 37.054 38.460 -1.289 0.000 1.022 308 Y HN 0.229 nan 8.280 nan 0.000 0.523 309 T N -2.285 111.998 114.554 -0.451 0.000 2.904 309 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 309 T C 1.562 176.137 174.700 -0.209 0.000 1.059 309 T CA 1.399 63.349 62.100 -0.249 0.000 1.137 309 T CB -0.550 68.300 68.868 -0.029 0.000 0.879 309 T HN 0.179 nan 8.240 nan 0.000 0.467 310 N N 1.329 119.892 118.700 -0.229 0.000 2.515 310 N HA 0.074 4.813 4.740 -0.002 0.000 0.185 310 N C 0.516 175.798 175.510 -0.380 0.000 1.109 310 N CA 0.071 52.980 53.050 -0.237 0.000 0.903 310 N CB -0.174 38.184 38.487 -0.215 0.000 0.969 310 N HN 0.403 nan 8.380 nan 0.000 0.450 311 S N -0.300 115.094 115.700 -0.510 0.000 2.576 311 S HA 0.089 4.558 4.470 -0.002 0.000 0.276 311 S C 1.591 175.817 174.600 -0.624 0.000 1.339 311 S CA -0.633 57.161 58.200 -0.676 0.000 1.039 311 S CB 0.237 62.894 63.200 -0.906 0.000 0.902 311 S HN 0.325 nan 8.310 nan 0.000 0.516 312 I N 2.080 122.122 120.570 -0.880 0.000 2.928 312 I HA 0.056 4.224 4.170 -0.002 0.000 0.266 312 I C 0.868 176.595 176.117 -0.649 0.000 1.234 312 I CA 0.797 61.536 61.300 -0.935 0.000 1.483 312 I CB -0.408 36.716 38.000 -1.460 0.000 1.097 312 I HN 0.706 nan 8.210 nan 0.000 0.455 313 Y N 2.697 122.687 120.300 -0.518 0.000 2.583 313 Y HA 0.091 4.640 4.550 -0.002 0.000 0.293 313 Y C 1.367 177.198 175.900 -0.115 0.000 1.157 313 Y CA 0.143 57.984 58.100 -0.431 0.000 1.315 313 Y CB -0.158 37.896 38.460 -0.676 0.000 1.021 313 Y HN 0.292 nan 8.280 nan 0.000 0.536 314 T N -1.843 112.673 114.554 -0.063 0.000 2.912 314 T HA 0.591 4.940 4.350 -0.002 0.000 0.288 314 T C -0.860 173.937 174.700 0.163 0.000 1.030 314 T CA -0.949 61.231 62.100 0.134 0.000 1.020 314 T CB 1.873 70.738 68.868 -0.006 0.000 1.056 314 T HN -0.078 nan 8.240 nan 0.000 0.480 315 L N 2.736 124.099 121.223 0.234 0.000 2.270 315 L HA 0.466 4.805 4.340 -0.002 0.000 0.286 315 L C 0.767 177.737 176.870 0.167 0.000 1.059 315 L CA -0.225 54.711 54.840 0.159 0.000 0.839 315 L CB 1.088 43.223 42.059 0.125 0.000 1.221 315 L HN 0.821 nan 8.230 nan 0.000 0.431 316 S N 4.467 120.243 115.700 0.126 0.000 2.499 316 S HA 0.546 5.014 4.470 -0.002 0.000 0.275 316 S C -0.110 174.552 174.600 0.104 0.000 1.257 316 S CA -0.553 57.729 58.200 0.137 0.000 1.050 316 S CB 0.037 63.288 63.200 0.085 0.000 0.937 316 S HN 0.321 nan 8.310 nan 0.000 0.490 317 I N 4.228 124.863 120.570 0.108 0.000 2.433 317 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 317 I C 0.622 176.779 176.117 0.067 0.000 1.001 317 I CA -0.363 60.980 61.300 0.071 0.000 1.119 317 I CB 1.366 39.397 38.000 0.051 0.000 1.289 317 I HN 0.534 nan 8.210 nan 0.000 0.438 318 S N 3.342 119.080 115.700 0.062 0.000 2.768 318 S HA 0.698 5.167 4.470 -0.002 0.000 0.300 318 S C 0.074 174.722 174.600 0.081 0.000 1.122 318 S CA -0.486 57.752 58.200 0.064 0.000 0.995 318 S CB 1.756 64.977 63.200 0.035 0.000 1.195 318 S HN 0.654 nan 8.310 nan 0.000 0.547 319 S N 0.031 115.789 115.700 0.096 0.000 2.648 319 S HA 0.878 5.347 4.470 -0.002 0.000 0.305 319 S C -0.864 173.835 174.600 0.165 0.000 1.094 319 S CA -0.705 57.567 58.200 0.119 0.000 0.983 319 S CB 1.701 65.022 63.200 0.201 0.000 1.101 319 S HN 0.910 nan 8.310 nan 0.000 0.514 320 A N 1.398 124.315 122.820 0.162 0.000 2.486 320 A HA 0.754 5.072 4.320 -0.002 0.000 0.300 320 A C 0.011 177.790 177.584 0.326 0.000 1.048 320 A CA -0.808 51.361 52.037 0.220 0.000 0.696 320 A CB 0.892 19.880 19.000 -0.019 0.000 1.278 320 A HN 0.809 nan 8.150 nan 0.000 0.405 321 T N -0.869 113.855 114.554 0.285 0.000 2.788 321 T HA 0.247 4.596 4.350 -0.002 0.000 0.287 321 T C 1.124 176.008 174.700 0.307 0.000 1.007 321 T CA 0.453 62.696 62.100 0.238 0.000 1.005 321 T CB 0.789 69.701 68.868 0.073 0.000 1.012 321 T HN 0.778 nan 8.240 nan 0.000 0.530 322 Q N 0.007 119.761 119.800 -0.076 0.000 2.152 322 Q HA -0.116 4.223 4.340 -0.002 0.000 0.206 322 Q C 1.144 177.135 176.000 -0.014 0.000 0.985 322 Q CA 1.667 57.190 55.803 -0.467 0.000 0.863 322 Q CB -0.328 27.648 28.738 -1.270 0.000 0.904 322 Q HN 0.871 nan 8.270 nan 0.000 0.422 323 F N -0.695 119.247 119.950 -0.012 0.000 2.664 323 F HA 0.261 4.787 4.527 -0.002 0.000 0.301 323 F C 1.224 177.102 175.800 0.130 0.000 1.126 323 F CA -0.171 57.846 58.000 0.029 0.000 1.373 323 F CB 0.497 39.500 39.000 0.005 0.000 1.042 323 F HN 0.296 nan 8.300 nan 0.000 0.535 324 G N 1.200 110.236 108.800 0.394 0.000 2.176 324 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.252 324 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.252 324 G C -0.303 174.767 174.900 0.283 0.000 1.024 324 G CA -0.282 45.018 45.100 0.333 0.000 0.755 324 G HN 0.349 nan 8.290 nan 0.000 0.507 325 N N -1.039 117.829 118.700 0.280 0.000 2.483 325 N HA 0.540 5.278 4.740 -0.002 0.000 0.285 325 N C 0.272 175.933 175.510 0.253 0.000 1.210 325 N CA -0.587 52.619 53.050 0.259 0.000 0.931 325 N CB 1.588 40.193 38.487 0.197 0.000 1.220 325 N HN 0.018 nan 8.380 nan 0.000 0.542 326 V N 2.745 122.762 119.914 0.171 0.000 2.439 326 V HA 0.153 4.272 4.120 -0.002 0.000 0.271 326 V C -1.798 174.242 176.094 -0.090 0.000 1.040 326 V CA -0.988 61.309 62.300 -0.004 0.000 1.002 326 V CB 0.307 32.049 31.823 -0.135 0.000 1.000 326 V HN 0.537 nan 8.190 nan 0.000 0.477 327 P HA -0.014 nan 4.420 nan 0.000 0.269 327 P C 0.924 177.922 177.300 -0.504 0.000 1.217 327 P CA -0.175 62.604 63.100 -0.535 0.000 0.783 327 P CB 0.354 31.299 31.700 -1.258 0.000 0.898 328 W N 2.010 123.106 121.300 -0.341 0.000 2.465 328 W HA -0.156 4.503 4.660 -0.002 0.000 0.268 328 W C 0.804 177.239 176.519 -0.140 0.000 1.242 328 W CA 0.735 57.982 57.345 -0.163 0.000 1.248 328 W CB -1.431 28.011 29.460 -0.030 0.000 1.118 328 W HN 0.433 nan 8.180 nan 0.000 0.587 329 Y N 1.405 121.253 120.300 -0.753 0.000 2.482 329 Y HA 0.402 4.951 4.550 -0.002 0.000 0.270 329 Y C 1.329 177.036 175.900 -0.321 0.000 1.152 329 Y CA -0.416 57.250 58.100 -0.724 0.000 1.292 329 Y CB -1.416 36.284 38.460 -1.266 0.000 1.070 329 Y HN -0.181 nan 8.280 nan 0.000 0.528 330 S N 1.845 117.248 115.700 -0.495 0.000 2.549 330 S HA 0.056 4.525 4.470 -0.002 0.000 0.286 330 S C -0.249 174.283 174.600 -0.114 0.000 1.314 330 S CA -0.489 57.557 58.200 -0.257 0.000 1.062 330 S CB 0.198 63.191 63.200 -0.344 0.000 0.865 330 S HN 0.529 nan 8.310 nan 0.000 0.498 331 E N 2.397 122.568 120.200 -0.049 0.000 2.179 331 E HA 0.586 4.935 4.350 -0.002 0.000 0.275 331 E C -0.487 176.093 176.600 -0.034 0.000 0.945 331 E CA -0.805 55.586 56.400 -0.015 0.000 0.792 331 E CB 1.691 31.409 29.700 0.031 0.000 1.125 331 E HN 0.685 nan 8.360 nan 0.000 0.397 332 A N 1.987 124.789 122.820 -0.030 0.000 2.303 332 A HA 0.729 5.048 4.320 -0.002 0.000 0.317 332 A C -0.258 177.339 177.584 0.022 0.000 1.149 332 A CA -0.456 51.563 52.037 -0.030 0.000 0.822 332 A CB 0.268 19.237 19.000 -0.052 0.000 1.131 332 A HN 0.866 nan 8.150 nan 0.000 0.493 333 c N -0.512 118.130 118.600 0.070 0.000 3.197 333 c HA 0.603 5.172 4.570 -0.002 0.000 0.343 333 c C 0.964 175.108 174.090 0.091 0.000 1.291 333 c CA 0.062 56.447 56.329 0.094 0.000 1.191 333 c CB 0.837 43.386 42.510 0.066 0.000 1.444 333 c HN 1.456 nan 8.230 nan 0.000 0.468 334 S N 0.313 116.027 115.700 0.024 0.000 2.562 334 S HA 0.012 4.480 4.470 -0.002 0.000 0.221 334 S C 1.205 175.733 174.600 -0.119 0.000 0.975 334 S CA 1.049 59.071 58.200 -0.297 0.000 0.918 334 S CB -0.458 62.521 63.200 -0.368 0.000 0.772 334 S HN 1.802 nan 8.310 nan 0.000 0.531 335 S N 0.497 116.195 115.700 -0.004 0.000 2.528 335 S HA 0.111 4.579 4.470 -0.002 0.000 0.219 335 S C 0.719 175.354 174.600 0.058 0.000 0.985 335 S CA -0.187 58.033 58.200 0.034 0.000 0.914 335 S CB -0.793 62.409 63.200 0.003 0.000 0.776 335 S HN 0.380 nan 8.310 nan 0.000 0.526 336 T N 2.931 117.518 114.554 0.054 0.000 2.940 336 T HA 0.249 4.597 4.350 -0.002 0.000 0.309 336 T C 0.757 175.500 174.700 0.071 0.000 1.056 336 T CA -0.070 62.063 62.100 0.056 0.000 1.137 336 T CB 1.014 69.902 68.868 0.034 0.000 0.976 336 T HN 0.157 nan 8.240 nan 0.000 0.547 337 L N 2.526 123.788 121.223 0.065 0.000 2.349 337 L HA 0.608 4.947 4.340 -0.002 0.000 0.200 337 L C 0.828 177.748 176.870 0.085 0.000 1.064 337 L CA 1.066 55.946 54.840 0.066 0.000 0.821 337 L CB -0.304 41.748 42.059 -0.012 0.000 1.027 337 L HN 0.806 nan 8.230 nan 0.000 0.476 338 A N -2.382 120.469 122.820 0.051 0.000 2.533 338 A HA 0.780 5.099 4.320 -0.002 0.000 0.293 338 A C -0.874 176.742 177.584 0.053 0.000 1.228 338 A CA -0.246 51.822 52.037 0.052 0.000 0.689 338 A CB 0.848 19.851 19.000 0.005 0.000 1.303 338 A HN 0.019 nan 8.150 nan 0.000 0.444 339 T N -0.061 114.513 114.554 0.033 0.000 2.901 339 T HA 0.793 5.141 4.350 -0.002 0.000 0.293 339 T C -0.777 173.884 174.700 -0.065 0.000 1.084 339 T CA -0.337 61.775 62.100 0.020 0.000 1.008 339 T CB 1.877 70.785 68.868 0.067 0.000 1.170 339 T HN 0.747 nan 8.240 nan 0.000 0.509 340 T N 0.668 115.176 114.554 -0.078 0.000 2.894 340 T HA 0.535 4.884 4.350 -0.002 0.000 0.309 340 T C -1.247 173.387 174.700 -0.110 0.000 1.208 340 T CA -0.559 61.475 62.100 -0.110 0.000 1.016 340 T CB 0.867 69.704 68.868 -0.052 0.000 1.192 340 T HN 0.447 nan 8.240 nan 0.000 0.491 341 Y N 1.167 121.455 120.300 -0.019 0.000 2.426 341 Y HA 0.491 5.040 4.550 -0.002 0.000 0.344 341 Y C 1.251 177.108 175.900 -0.071 0.000 1.256 341 Y CA 0.759 58.872 58.100 0.022 0.000 1.451 341 Y CB 0.952 39.412 38.460 0.000 0.000 1.342 341 Y HN 0.586 nan 8.280 nan 0.000 0.600 342 S N -0.529 115.345 115.700 0.290 0.000 2.815 342 S HA 0.360 4.829 4.470 -0.002 0.000 0.296 342 S C -1.064 173.712 174.600 0.293 0.000 1.224 342 S CA -0.462 57.821 58.200 0.139 0.000 0.938 342 S CB -0.110 63.142 63.200 0.086 0.000 1.285 342 S HN 0.734 nan 8.310 nan 0.000 0.549 343 S N -0.012 115.811 115.700 0.205 0.000 2.589 343 S HA 0.723 5.192 4.470 -0.002 0.000 0.265 343 S C 0.623 175.385 174.600 0.270 0.000 1.342 343 S CA 0.328 58.664 58.200 0.226 0.000 1.005 343 S CB 0.620 63.913 63.200 0.154 0.000 0.909 343 S HN 1.311 nan 8.310 nan 0.000 0.555 344 G N 1.063 109.979 108.800 0.193 0.000 3.265 344 G HA2 0.455 4.414 3.960 -0.002 0.000 0.171 344 G HA3 0.455 4.414 3.960 -0.002 0.000 0.171 344 G C -0.545 174.499 174.900 0.240 0.000 1.110 344 G CA -0.423 44.776 45.100 0.165 0.000 0.855 344 G HN 0.899 nan 8.290 nan 0.000 0.658 345 N N -0.354 118.422 118.700 0.125 0.000 2.322 345 N HA 0.241 4.980 4.740 -0.002 0.000 0.270 345 N C 0.872 176.414 175.510 0.054 0.000 1.286 345 N CA -0.162 52.959 53.050 0.118 0.000 0.948 345 N CB 0.372 38.905 38.487 0.076 0.000 1.164 345 N HN 0.288 nan 8.380 nan 0.000 0.551 346 Q N -1.285 118.539 119.800 0.040 0.000 2.364 346 Q HA -0.005 4.334 4.340 -0.002 0.000 0.209 346 Q C 0.302 176.303 176.000 0.002 0.000 0.977 346 Q CA 1.323 57.140 55.803 0.024 0.000 0.885 346 Q CB -0.395 28.353 28.738 0.018 0.000 0.941 346 Q HN 0.612 nan 8.270 nan 0.000 0.464 347 N N -0.284 118.408 118.700 -0.013 0.000 2.280 347 N HA 0.057 4.796 4.740 -0.002 0.000 0.192 347 N C -0.789 174.626 175.510 -0.160 0.000 1.109 347 N CA 0.138 53.178 53.050 -0.015 0.000 0.855 347 N CB 0.626 39.165 38.487 0.087 0.000 0.974 347 N HN 0.240 nan 8.380 nan 0.000 0.482 348 E N 0.059 120.086 120.200 -0.288 0.000 2.207 348 E HA 0.317 4.666 4.350 -0.002 0.000 0.270 348 E C -0.442 175.952 176.600 -0.343 0.000 0.927 348 E CA -0.885 55.181 56.400 -0.557 0.000 0.799 348 E CB 1.430 30.700 29.700 -0.717 0.000 1.172 348 E HN -0.147 nan 8.360 nan 0.000 0.404 349 K N 1.457 121.561 120.400 -0.493 0.000 2.230 349 K HA 0.063 4.382 4.320 -0.002 0.000 0.253 349 K C 0.051 176.695 176.600 0.073 0.000 1.008 349 K CA 0.463 56.583 56.287 -0.277 0.000 0.910 349 K CB 0.436 32.531 32.500 -0.674 0.000 0.994 349 K HN 0.386 nan 8.250 nan 0.000 0.495 350 Q N 0.397 120.400 119.800 0.339 0.000 2.962 350 Q HA 0.469 4.808 4.340 -0.002 0.000 0.282 350 Q C -0.454 175.811 176.000 0.441 0.000 1.058 350 Q CA -1.221 54.800 55.803 0.365 0.000 0.854 350 Q CB 0.992 29.850 28.738 0.200 0.000 1.441 350 Q HN 0.270 nan 8.270 nan 0.000 0.497 351 I N 1.517 122.192 120.570 0.175 0.000 2.428 351 I HA 0.216 4.385 4.170 -0.002 0.000 0.289 351 I C -0.127 176.113 176.117 0.205 0.000 1.019 351 I CA -0.444 60.880 61.300 0.041 0.000 1.351 351 I CB 0.964 38.842 38.000 -0.204 0.000 1.412 351 I HN 0.282 nan 8.210 nan 0.000 0.513 352 V N 5.701 125.795 119.914 0.301 0.000 2.394 352 V HA 0.647 4.766 4.120 -0.002 0.000 0.282 352 V C 0.323 176.528 176.094 0.184 0.000 1.031 352 V CA -0.051 62.388 62.300 0.232 0.000 0.881 352 V CB 1.476 33.431 31.823 0.220 0.000 0.982 352 V HN 0.988 nan 8.190 nan 0.000 0.451 353 T N 2.223 116.838 114.554 0.103 0.000 2.693 353 T HA 0.389 4.737 4.350 -0.002 0.000 0.304 353 T C -0.455 174.225 174.700 -0.033 0.000 1.471 353 T CA 0.031 62.152 62.100 0.035 0.000 0.993 353 T CB 1.750 70.618 68.868 -0.001 0.000 1.554 353 T HN 0.833 nan 8.240 nan 0.000 0.496 354 T N 1.457 115.929 114.554 -0.136 0.000 2.884 354 T HA 0.548 4.897 4.350 -0.002 0.000 0.298 354 T C -0.443 174.141 174.700 -0.193 0.000 0.998 354 T CA -0.462 61.462 62.100 -0.294 0.000 1.124 354 T CB 0.810 69.229 68.868 -0.749 0.000 0.931 354 T HN 0.519 nan 8.240 nan 0.000 0.531 355 D N 1.254 121.650 120.400 -0.006 0.000 2.414 355 D HA 0.414 5.052 4.640 -0.002 0.000 0.241 355 D C 0.199 176.577 176.300 0.130 0.000 1.008 355 D CA -1.021 52.991 54.000 0.020 0.000 1.001 355 D CB 1.544 42.365 40.800 0.036 0.000 1.277 355 D HN 0.564 nan 8.370 nan 0.000 0.538 356 L N 1.412 122.673 121.223 0.063 0.000 2.492 356 L HA 0.103 4.442 4.340 -0.002 0.000 0.280 356 L C 0.854 177.822 176.870 0.163 0.000 1.240 356 L CA 0.279 55.175 54.840 0.092 0.000 0.831 356 L CB 0.165 42.215 42.059 -0.015 0.000 1.100 356 L HN 0.663 nan 8.230 nan 0.000 0.505 357 R N 1.608 122.260 120.500 0.252 0.000 3.532 357 R HA -0.208 4.130 4.340 -0.002 0.000 0.284 357 R C 0.099 176.418 176.300 0.032 0.000 1.140 357 R CA 0.655 56.856 56.100 0.167 0.000 0.768 357 R CB -1.894 28.488 30.300 0.136 0.000 1.252 357 R HN 0.790 nan 8.270 nan 0.000 0.454 358 Q N -2.055 117.717 119.800 -0.045 0.000 2.461 358 Q HA -0.252 4.087 4.340 -0.002 0.000 0.264 358 Q C -0.352 175.525 176.000 -0.206 0.000 1.085 358 Q CA 1.691 57.241 55.803 -0.421 0.000 1.006 358 Q CB -0.757 27.785 28.738 -0.326 0.000 1.437 358 Q HN 0.551 nan 8.270 nan 0.000 0.514 359 K N -0.205 120.242 120.400 0.078 0.000 2.240 359 K HA 0.649 4.968 4.320 -0.002 0.000 0.237 359 K C -0.347 176.390 176.600 0.229 0.000 1.027 359 K CA -0.514 55.843 56.287 0.117 0.000 0.937 359 K CB 1.612 34.164 32.500 0.087 0.000 1.171 359 K HN 0.211 nan 8.250 nan 0.000 0.479 360 c N 0.574 119.257 118.600 0.137 0.000 2.482 360 c HA 0.547 5.116 4.570 -0.002 0.000 0.317 360 c C -0.262 173.878 174.090 0.084 0.000 1.197 360 c CA -0.148 56.253 56.329 0.119 0.000 1.432 360 c CB 1.010 43.588 42.510 0.113 0.000 2.062 360 c HN 0.769 nan 8.230 nan 0.000 0.471 361 T N 2.698 117.293 114.554 0.068 0.000 2.912 361 T HA 0.496 4.845 4.350 -0.002 0.000 0.288 361 T C 0.220 174.976 174.700 0.095 0.000 1.030 361 T CA -0.199 61.942 62.100 0.068 0.000 1.020 361 T CB 1.446 70.339 68.868 0.042 0.000 1.056 361 T HN 0.834 nan 8.240 nan 0.000 0.480 362 E N 1.286 121.551 120.200 0.108 0.000 2.603 362 E HA 0.159 4.507 4.350 -0.002 0.000 0.211 362 E C 0.152 176.844 176.600 0.154 0.000 0.995 362 E CA -0.152 56.334 56.400 0.142 0.000 0.990 362 E CB 0.708 30.486 29.700 0.131 0.000 1.036 362 E HN 0.584 nan 8.360 nan 0.000 0.475 363 S N -0.518 115.264 115.700 0.136 0.000 2.668 363 S HA 0.147 4.616 4.470 -0.002 0.000 0.244 363 S C -0.328 174.371 174.600 0.164 0.000 1.140 363 S CA -0.646 57.637 58.200 0.138 0.000 1.134 363 S CB -0.317 62.949 63.200 0.110 0.000 0.954 363 S HN 0.261 nan 8.310 nan 0.000 0.490 364 H N 2.066 121.155 119.070 0.031 0.000 2.652 364 H HA 0.466 5.020 4.556 -0.002 0.000 0.349 364 H C 0.343 175.653 175.328 -0.030 0.000 1.099 364 H CA 0.526 56.562 56.048 -0.021 0.000 1.417 364 H CB 0.920 30.648 29.762 -0.057 0.000 1.457 364 H HN 0.612 nan 8.280 nan 0.000 0.568 365 T N 1.350 115.802 114.554 -0.169 0.000 2.804 365 T HA 0.612 4.961 4.350 -0.002 0.000 0.290 365 T C 0.360 174.747 174.700 -0.522 0.000 1.099 365 T CA -0.169 61.769 62.100 -0.270 0.000 1.011 365 T CB 1.482 70.285 68.868 -0.108 0.000 1.291 365 T HN 1.005 nan 8.240 nan 0.000 0.523 366 G N 0.371 108.711 108.800 -0.767 0.000 2.855 366 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.352 366 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.352 366 G C 0.758 175.316 174.900 -0.571 0.000 1.415 366 G CA 0.640 45.047 45.100 -1.155 0.000 0.871 366 G HN 2.032 nan 8.290 nan 0.000 0.543 367 T N -2.439 111.907 114.554 -0.348 0.000 3.051 367 T HA 0.076 4.425 4.350 -0.002 0.000 0.269 367 T C 2.287 176.914 174.700 -0.121 0.000 1.127 367 T CA 2.022 64.071 62.100 -0.085 0.000 1.107 367 T CB -0.080 68.805 68.868 0.028 0.000 0.898 367 T HN 0.808 nan 8.240 nan 0.000 0.517 368 S N 1.061 116.652 115.700 -0.182 0.000 2.481 368 S HA 0.262 4.731 4.470 -0.002 0.000 0.231 368 S C 2.350 176.813 174.600 -0.229 0.000 0.996 368 S CA 0.625 58.745 58.200 -0.133 0.000 0.942 368 S CB -0.387 62.781 63.200 -0.052 0.000 0.768 368 S HN 0.790 nan 8.310 nan 0.000 0.520 369 A N 0.574 123.149 122.820 -0.408 0.000 2.030 369 A HA 0.144 4.463 4.320 -0.002 0.000 0.215 369 A C 2.195 179.661 177.584 -0.197 0.000 1.164 369 A CA 0.867 52.668 52.037 -0.393 0.000 0.697 369 A CB -0.403 18.250 19.000 -0.579 0.000 0.827 369 A HN 0.397 nan 8.150 nan 0.000 0.457 370 S N 0.199 115.809 115.700 -0.149 0.000 2.371 370 S HA 0.033 4.502 4.470 -0.002 0.000 0.224 370 S C 2.315 176.886 174.600 -0.048 0.000 1.029 370 S CA 1.007 59.159 58.200 -0.081 0.000 0.978 370 S CB -0.338 62.845 63.200 -0.029 0.000 0.833 370 S HN 0.742 nan 8.310 nan 0.000 0.466 371 A N 2.746 125.539 122.820 -0.044 0.000 1.858 371 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 371 A C 0.138 177.710 177.584 -0.019 0.000 1.190 371 A CA 1.512 53.533 52.037 -0.026 0.000 0.617 371 A CB -1.767 17.198 19.000 -0.059 0.000 0.827 371 A HN 0.450 nan 8.150 nan 0.000 0.443 372 P HA -0.130 nan 4.420 nan 0.000 0.217 372 P C 1.592 178.898 177.300 0.010 0.000 1.150 372 P CA 0.939 64.038 63.100 -0.001 0.000 0.832 372 P CB -0.213 31.492 31.700 0.008 0.000 0.787 373 L N -0.507 120.713 121.223 -0.006 0.000 2.083 373 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 373 L C 2.778 179.654 176.870 0.009 0.000 1.083 373 L CA 1.622 56.468 54.840 0.009 0.000 0.752 373 L CB -1.119 40.922 42.059 -0.031 0.000 0.899 373 L HN -0.038 nan 8.230 nan 0.000 0.433 374 A N -0.122 122.696 122.820 -0.003 0.000 1.930 374 A HA -0.110 4.208 4.320 -0.002 0.000 0.217 374 A C 2.530 180.116 177.584 0.004 0.000 1.175 374 A CA 1.500 53.535 52.037 -0.003 0.000 0.627 374 A CB -0.590 18.411 19.000 0.003 0.000 0.815 374 A HN 0.390 nan 8.150 nan 0.000 0.443 375 A N -0.343 122.485 122.820 0.014 0.000 1.933 375 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 375 A C 2.382 179.973 177.584 0.010 0.000 1.175 375 A CA 1.922 53.970 52.037 0.018 0.000 0.628 375 A CB -1.337 17.677 19.000 0.023 0.000 0.814 375 A HN 0.685 nan 8.150 nan 0.000 0.444 376 G N 0.080 108.893 108.800 0.021 0.000 2.421 376 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 376 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 376 G C 1.517 176.425 174.900 0.014 0.000 1.171 376 G CA 1.111 46.231 45.100 0.033 0.000 0.775 376 G HN 0.473 nan 8.290 nan 0.000 0.543 377 I N 0.575 121.145 120.570 -0.000 0.000 2.361 377 I HA -0.125 4.044 4.170 -0.002 0.000 0.251 377 I C 2.534 178.617 176.117 -0.057 0.000 1.133 377 I CA 0.810 62.090 61.300 -0.034 0.000 1.413 377 I CB -0.139 37.833 38.000 -0.047 0.000 1.073 377 I HN 0.164 nan 8.210 nan 0.000 0.424 378 I N 0.500 121.043 120.570 -0.045 0.000 2.546 378 I HA -0.187 3.982 4.170 -0.002 0.000 0.255 378 I C 2.693 178.770 176.117 -0.068 0.000 1.163 378 I CA 0.812 62.077 61.300 -0.059 0.000 1.457 378 I CB -0.318 37.665 38.000 -0.029 0.000 1.092 378 I HN 0.159 nan 8.210 nan 0.000 0.434 379 A N 1.129 123.919 122.820 -0.049 0.000 1.897 379 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 379 A C 2.261 179.800 177.584 -0.074 0.000 1.181 379 A CA 1.061 53.062 52.037 -0.060 0.000 0.620 379 A CB -0.620 18.359 19.000 -0.035 0.000 0.821 379 A HN 0.340 nan 8.150 nan 0.000 0.443 380 L N -0.584 120.605 121.223 -0.056 0.000 2.046 380 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 380 L C 2.723 179.484 176.870 -0.182 0.000 1.077 380 L CA 1.806 56.614 54.840 -0.053 0.000 0.747 380 L CB -1.211 40.837 42.059 -0.017 0.000 0.896 380 L HN 0.333 nan 8.230 nan 0.000 0.432 381 T N 0.333 114.774 114.554 -0.188 0.000 2.788 381 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 381 T C 2.020 176.580 174.700 -0.235 0.000 1.044 381 T CA 1.095 63.048 62.100 -0.246 0.000 1.139 381 T CB -0.177 68.573 68.868 -0.196 0.000 0.867 381 T HN 0.198 nan 8.240 nan 0.000 0.454 382 L N 0.573 121.691 121.223 -0.175 0.000 2.093 382 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 382 L C 2.816 179.592 176.870 -0.157 0.000 1.085 382 L CA 1.353 56.096 54.840 -0.163 0.000 0.755 382 L CB -0.391 41.561 42.059 -0.179 0.000 0.904 382 L HN 0.383 nan 8.230 nan 0.000 0.435 383 E N 0.316 120.436 120.200 -0.133 0.000 2.077 383 E HA -0.253 4.095 4.350 -0.002 0.000 0.193 383 E C 2.117 178.689 176.600 -0.046 0.000 0.989 383 E CA 1.240 57.626 56.400 -0.023 0.000 0.800 383 E CB -0.002 29.775 29.700 0.129 0.000 0.746 383 E HN 0.462 nan 8.360 nan 0.000 0.452 384 A N 0.638 123.220 122.820 -0.397 0.000 2.070 384 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 384 A C 1.095 178.554 177.584 -0.208 0.000 1.159 384 A CA 1.233 52.886 52.037 -0.640 0.000 0.656 384 A CB -0.035 18.262 19.000 -1.170 0.000 0.800 384 A HN 0.304 nan 8.150 nan 0.000 0.453 385 N N -0.851 117.761 118.700 -0.147 0.000 2.969 385 N HA 0.093 4.832 4.740 -0.002 0.000 0.230 385 N C -0.092 175.391 175.510 -0.045 0.000 1.397 385 N CA -0.377 52.640 53.050 -0.056 0.000 0.762 385 N CB 0.572 39.038 38.487 -0.034 0.000 1.495 385 N HN -0.044 nan 8.380 nan 0.000 0.583 386 K N 0.612 120.995 120.400 -0.028 0.000 2.442 386 K HA 0.046 4.365 4.320 -0.002 0.000 0.199 386 K C 0.258 176.864 176.600 0.010 0.000 1.044 386 K CA 0.598 56.866 56.287 -0.031 0.000 0.941 386 K CB 0.139 32.629 32.500 -0.017 0.000 0.759 386 K HN 0.434 nan 8.250 nan 0.000 0.472 387 N N 0.646 119.365 118.700 0.032 0.000 2.268 387 N HA 0.075 4.814 4.740 -0.002 0.000 0.204 387 N C 0.109 175.668 175.510 0.081 0.000 1.124 387 N CA 0.019 53.105 53.050 0.061 0.000 0.838 387 N CB 0.264 38.790 38.487 0.066 0.000 0.994 387 N HN 0.122 nan 8.380 nan 0.000 0.489 388 L N 1.319 122.577 121.223 0.058 0.000 2.455 388 L HA 0.086 4.425 4.340 -0.002 0.000 0.272 388 L C 1.317 178.237 176.870 0.083 0.000 1.174 388 L CA -0.094 54.782 54.840 0.060 0.000 0.869 388 L CB 0.329 42.370 42.059 -0.031 0.000 1.130 388 L HN 0.098 nan 8.230 nan 0.000 0.474 389 T N -1.165 113.449 114.554 0.101 0.000 2.847 389 T HA 0.072 4.421 4.350 -0.002 0.000 0.279 389 T C 1.284 176.062 174.700 0.130 0.000 0.984 389 T CA -0.686 61.494 62.100 0.134 0.000 0.988 389 T CB 0.879 69.800 68.868 0.090 0.000 1.040 389 T HN 0.764 nan 8.240 nan 0.000 0.528 390 W N 1.034 122.402 121.300 0.114 0.000 2.350 390 W HA -0.110 4.549 4.660 -0.002 0.000 0.289 390 W C 1.589 178.198 176.519 0.150 0.000 1.215 390 W CA 0.668 58.082 57.345 0.114 0.000 1.236 390 W CB -0.936 28.605 29.460 0.133 0.000 1.130 390 W HN 0.648 nan 8.180 nan 0.000 0.541 391 R N 0.621 120.735 120.500 -0.643 0.000 2.075 391 R HA -0.095 4.244 4.340 -0.002 0.000 0.226 391 R C 1.900 178.206 176.300 0.010 0.000 1.114 391 R CA 1.512 57.310 56.100 -0.502 0.000 0.972 391 R CB -0.528 29.394 30.300 -0.631 0.000 0.869 391 R HN 0.010 nan 8.270 nan 0.000 0.437 392 D N 0.915 121.337 120.400 0.036 0.000 2.116 392 D HA -0.222 4.416 4.640 -0.002 0.000 0.193 392 D C 1.757 177.948 176.300 -0.180 0.000 0.998 392 D CA 1.408 55.431 54.000 0.039 0.000 0.836 392 D CB -0.107 40.713 40.800 0.034 0.000 0.951 392 D HN 0.028 nan 8.370 nan 0.000 0.449 393 M N 0.829 120.354 119.600 -0.126 0.000 2.108 393 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 393 M C 1.952 178.143 176.300 -0.181 0.000 1.066 393 M CA 1.571 56.778 55.300 -0.155 0.000 1.107 393 M CB -0.283 32.294 32.600 -0.037 0.000 1.356 393 M HN -0.034 nan 8.290 nan 0.000 0.406 394 Q N -1.551 118.173 119.800 -0.127 0.000 2.119 394 Q HA -0.184 4.155 4.340 -0.002 0.000 0.201 394 Q C 2.132 177.838 176.000 -0.491 0.000 0.972 394 Q CA 1.291 56.931 55.803 -0.271 0.000 0.847 394 Q CB -0.323 28.319 28.738 -0.160 0.000 0.903 394 Q HN 0.655 nan 8.270 nan 0.000 0.433 395 H N 0.499 119.420 119.070 -0.249 0.000 2.353 395 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 395 H C 2.210 177.258 175.328 -0.467 0.000 1.090 395 H CA 1.169 57.082 56.048 -0.226 0.000 1.327 395 H CB -0.002 29.778 29.762 0.029 0.000 1.383 395 H HN 0.235 nan 8.280 nan 0.000 0.508 396 L N 0.017 120.955 121.223 -0.476 0.000 2.046 396 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 396 L C 2.711 179.368 176.870 -0.355 0.000 1.077 396 L CA 0.660 55.197 54.840 -0.504 0.000 0.747 396 L CB -0.443 41.295 42.059 -0.535 0.000 0.896 396 L HN 0.059 nan 8.230 nan 0.000 0.432 397 V N -0.632 119.073 119.914 -0.348 0.000 2.343 397 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 397 V C 2.450 178.323 176.094 -0.369 0.000 1.051 397 V CA 1.419 63.540 62.300 -0.299 0.000 1.036 397 V CB -0.190 31.477 31.823 -0.260 0.000 0.654 397 V HN 0.190 nan 8.190 nan 0.000 0.451 398 V N -0.409 119.146 119.914 -0.598 0.000 2.343 398 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 398 V C 2.421 178.186 176.094 -0.549 0.000 1.051 398 V CA 2.065 63.834 62.300 -0.884 0.000 1.036 398 V CB -0.662 30.314 31.823 -1.412 0.000 0.654 398 V HN 0.590 nan 8.190 nan 0.000 0.451 399 Q N -0.143 119.452 119.800 -0.343 0.000 2.172 399 Q HA -0.127 4.212 4.340 -0.002 0.000 0.200 399 Q C 2.283 178.208 176.000 -0.124 0.000 0.964 399 Q CA 1.882 57.585 55.803 -0.167 0.000 0.855 399 Q CB -0.174 28.529 28.738 -0.058 0.000 0.918 399 Q HN 0.837 nan 8.270 nan 0.000 0.444 400 T N -3.011 111.454 114.554 -0.149 0.000 3.037 400 T HA 0.143 4.492 4.350 -0.002 0.000 0.251 400 T C 0.930 175.574 174.700 -0.094 0.000 1.079 400 T CA -0.291 61.743 62.100 -0.109 0.000 1.067 400 T CB 0.282 69.078 68.868 -0.119 0.000 0.948 400 T HN -0.135 nan 8.240 nan 0.000 0.496 401 S N 2.642 118.284 115.700 -0.097 0.000 2.533 401 S HA 0.278 4.747 4.470 -0.002 0.000 0.282 401 S C 0.005 174.583 174.600 -0.036 0.000 1.304 401 S CA -0.448 57.721 58.200 -0.053 0.000 1.063 401 S CB 0.374 63.564 63.200 -0.017 0.000 0.881 401 S HN 0.293 nan 8.310 nan 0.000 0.493 402 K N 4.479 124.844 120.400 -0.058 0.000 2.263 402 K HA 0.247 4.565 4.320 -0.002 0.000 0.272 402 K C -1.969 174.546 176.600 -0.142 0.000 1.033 402 K CA -2.295 53.932 56.287 -0.099 0.000 0.884 402 K CB 1.139 33.584 32.500 -0.092 0.000 1.107 402 K HN 0.328 nan 8.250 nan 0.000 0.460 403 P HA -0.049 nan 4.420 nan 0.000 0.236 403 P C 0.186 177.165 177.300 -0.535 0.000 1.177 403 P CA 0.234 63.016 63.100 -0.530 0.000 0.773 403 P CB 0.311 31.317 31.700 -1.158 0.000 0.878 404 A N 1.221 123.792 122.820 -0.416 0.000 2.540 404 A HA 0.029 4.348 4.320 -0.002 0.000 0.239 404 A C 0.677 178.064 177.584 -0.329 0.000 1.061 404 A CA 0.488 52.244 52.037 -0.469 0.000 0.758 404 A CB -0.936 17.771 19.000 -0.488 0.000 0.991 404 A HN 0.360 nan 8.150 nan 0.000 0.502 405 H N -1.430 117.589 119.070 -0.085 0.000 3.415 405 H HA -0.146 4.409 4.556 -0.002 0.000 0.213 405 H C -0.709 174.637 175.328 0.030 0.000 1.091 405 H CA 1.064 57.112 56.048 0.000 0.000 1.182 405 H CB -1.649 28.140 29.762 0.046 0.000 1.160 405 H HN 0.437 nan 8.280 nan 0.000 0.319 406 L N 2.728 123.982 121.223 0.051 0.000 2.265 406 L HA 0.288 4.627 4.340 -0.002 0.000 0.289 406 L C 0.414 177.479 176.870 0.325 0.000 1.033 406 L CA -0.249 54.593 54.840 0.004 0.000 0.814 406 L CB 1.040 42.877 42.059 -0.370 0.000 1.203 406 L HN 0.078 nan 8.230 nan 0.000 0.423 407 N N 3.686 122.593 118.700 0.345 0.000 2.444 407 N HA 0.708 5.447 4.740 -0.002 0.000 0.271 407 N C -0.492 175.299 175.510 0.467 0.000 1.069 407 N CA -0.185 53.105 53.050 0.401 0.000 0.965 407 N CB 1.996 40.644 38.487 0.269 0.000 1.092 407 N HN 0.648 nan 8.380 nan 0.000 0.476 408 A N 1.003 124.053 122.820 0.384 0.000 2.604 408 A HA 0.340 4.659 4.320 -0.002 0.000 0.295 408 A C -0.597 177.036 177.584 0.082 0.000 1.067 408 A CA -0.767 51.331 52.037 0.102 0.000 0.683 408 A CB 0.988 19.850 19.000 -0.230 0.000 1.281 408 A HN 0.619 nan 8.150 nan 0.000 0.407 409 D N -0.232 120.170 120.400 0.003 0.000 2.342 409 D HA 0.083 4.722 4.640 -0.002 0.000 0.221 409 D C 0.134 176.441 176.300 0.012 0.000 1.101 409 D CA 0.698 54.719 54.000 0.036 0.000 0.837 409 D CB 0.378 41.193 40.800 0.025 0.000 0.938 409 D HN 0.433 nan 8.370 nan 0.000 0.508 410 D N -0.857 119.506 120.400 -0.061 0.000 2.599 410 D HA -0.014 4.625 4.640 -0.002 0.000 0.249 410 D C -0.644 175.648 176.300 -0.013 0.000 1.313 410 D CA -0.724 53.258 54.000 -0.030 0.000 0.815 410 D CB -1.094 39.687 40.800 -0.032 0.000 1.077 410 D HN 0.142 nan 8.370 nan 0.000 0.492 411 W N 1.676 123.008 121.300 0.055 0.000 2.397 411 W HA 0.420 5.079 4.660 -0.001 0.000 0.327 411 W C 0.510 177.035 176.519 0.010 0.000 1.421 411 W CA -0.199 57.160 57.345 0.023 0.000 1.288 411 W CB 0.853 30.326 29.460 0.021 0.000 1.312 411 W HN 0.100 nan 8.180 nan 0.000 0.559 412 A N 2.863 125.843 122.820 0.266 0.000 2.435 412 A HA 0.719 5.038 4.320 -0.002 0.000 0.304 412 A C -0.632 177.023 177.584 0.119 0.000 1.064 412 A CA -0.754 51.376 52.037 0.156 0.000 0.727 412 A CB 1.184 20.257 19.000 0.121 0.000 1.284 412 A HN 0.307 nan 8.150 nan 0.000 0.415 413 T N 2.965 117.568 114.554 0.083 0.000 2.771 413 T HA 0.397 4.746 4.350 -0.002 0.000 0.291 413 T C 0.564 175.298 174.700 0.055 0.000 0.954 413 T CA -0.451 61.684 62.100 0.059 0.000 1.045 413 T CB 0.381 69.273 68.868 0.040 0.000 0.917 413 T HN 0.851 nan 8.240 nan 0.000 0.484 414 N N 1.922 120.661 118.700 0.064 0.000 2.431 414 N HA 0.277 5.015 4.740 -0.002 0.000 0.289 414 N C 1.649 177.197 175.510 0.063 0.000 1.277 414 N CA -0.452 52.642 53.050 0.074 0.000 0.972 414 N CB -0.322 38.234 38.487 0.115 0.000 1.143 414 N HN 0.505 nan 8.380 nan 0.000 0.578 415 G N -1.715 107.119 108.800 0.057 0.000 2.535 415 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.218 415 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.218 415 G C 0.748 175.677 174.900 0.048 0.000 1.122 415 G CA 1.057 46.178 45.100 0.035 0.000 0.769 415 G HN 0.664 nan 8.290 nan 0.000 0.549 416 V N -3.764 116.196 119.914 0.077 0.000 3.176 416 V HA 0.650 4.768 4.120 -0.002 0.000 0.332 416 V C 1.380 177.516 176.094 0.070 0.000 1.414 416 V CA 0.247 62.592 62.300 0.076 0.000 1.133 416 V CB -0.305 31.580 31.823 0.104 0.000 1.088 416 V HN 0.844 nan 8.190 nan 0.000 0.473 417 G N 0.981 109.818 108.800 0.061 0.000 2.159 417 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.256 417 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.256 417 G C 0.340 175.271 174.900 0.053 0.000 0.977 417 G CA 0.415 45.543 45.100 0.046 0.000 0.652 417 G HN 0.637 nan 8.290 nan 0.000 0.531 418 R N 0.348 120.905 120.500 0.095 0.000 2.404 418 R HA 0.461 4.800 4.340 -0.002 0.000 0.291 418 R C 0.207 176.567 176.300 0.100 0.000 1.025 418 R CA -0.559 55.614 56.100 0.122 0.000 0.991 418 R CB 0.895 31.337 30.300 0.238 0.000 1.053 418 R HN 0.130 nan 8.270 nan 0.000 0.479 419 K N 2.227 122.662 120.400 0.059 0.000 2.234 419 K HA 0.260 4.579 4.320 -0.002 0.000 0.282 419 K C -0.284 176.405 176.600 0.149 0.000 1.039 419 K CA -0.384 55.946 56.287 0.071 0.000 0.928 419 K CB 1.319 33.758 32.500 -0.101 0.000 1.039 419 K HN 0.353 nan 8.250 nan 0.000 0.470 420 V N -1.124 118.850 119.914 0.099 0.000 2.876 420 V HA 0.694 4.813 4.120 -0.002 0.000 0.312 420 V C -0.712 175.190 176.094 -0.320 0.000 1.085 420 V CA -0.790 61.331 62.300 -0.297 0.000 0.945 420 V CB 1.909 33.121 31.823 -1.019 0.000 1.017 420 V HN 0.698 nan 8.190 nan 0.000 0.428 421 S N 0.375 115.672 115.700 -0.671 0.000 2.541 421 S HA 0.589 5.058 4.470 -0.002 0.000 0.280 421 S C 0.091 174.414 174.600 -0.461 0.000 1.112 421 S CA -0.464 57.292 58.200 -0.740 0.000 0.925 421 S CB 1.614 63.913 63.200 -1.501 0.000 1.067 421 S HN 0.921 nan 8.310 nan 0.000 0.479 422 H N 2.112 121.058 119.070 -0.207 0.000 2.546 422 H HA 0.192 4.747 4.556 -0.002 0.000 0.277 422 H C 1.714 176.906 175.328 -0.226 0.000 1.004 422 H CA 1.374 57.368 56.048 -0.090 0.000 1.231 422 H CB 0.330 30.044 29.762 -0.079 0.000 1.382 422 H HN 0.423 nan 8.280 nan 0.000 0.580 423 S N -1.050 114.435 115.700 -0.358 0.000 2.470 423 S HA 0.057 4.526 4.470 -0.002 0.000 0.222 423 S C 0.543 174.774 174.600 -0.614 0.000 1.024 423 S CA 0.326 58.177 58.200 -0.582 0.000 0.931 423 S CB 0.299 62.916 63.200 -0.972 0.000 0.791 423 S HN 0.509 nan 8.310 nan 0.000 0.513 424 Y N 0.506 120.647 120.300 -0.264 0.000 2.563 424 Y HA 0.385 4.934 4.550 -0.002 0.000 0.250 424 Y C 1.590 177.406 175.900 -0.139 0.000 1.126 424 Y CA -0.250 57.745 58.100 -0.175 0.000 1.231 424 Y CB 0.364 38.746 38.460 -0.131 0.000 1.288 424 Y HN 0.295 nan 8.280 nan 0.000 0.537 425 G N 1.165 109.905 108.800 -0.100 0.000 2.583 425 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.292 425 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.292 425 G C 0.250 175.008 174.900 -0.237 0.000 1.203 425 G CA 0.855 45.859 45.100 -0.159 0.000 0.987 425 G HN 0.343 nan 8.290 nan 0.000 0.554 426 Y N 2.936 123.222 120.300 -0.024 0.000 2.490 426 Y HA 0.419 4.968 4.550 -0.002 0.000 0.281 426 Y C 1.854 177.830 175.900 0.127 0.000 1.174 426 Y CA 1.764 59.881 58.100 0.027 0.000 1.295 426 Y CB 0.083 38.486 38.460 -0.096 0.000 1.062 426 Y HN 1.606 nan 8.280 nan 0.000 0.522 427 G N -0.179 108.786 108.800 0.275 0.000 2.331 427 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.479 427 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.479 427 G C -1.713 173.209 174.900 0.036 0.000 1.262 427 G CA -1.052 44.172 45.100 0.207 0.000 1.029 427 G HN -0.013 nan 8.290 nan 0.000 0.487 428 L N 0.670 121.852 121.223 -0.069 0.000 2.380 428 L HA 0.616 4.955 4.340 -0.002 0.000 0.273 428 L C 0.948 177.766 176.870 -0.086 0.000 1.138 428 L CA -0.368 54.391 54.840 -0.136 0.000 0.832 428 L CB 0.566 42.498 42.059 -0.211 0.000 1.124 428 L HN 0.551 nan 8.230 nan 0.000 0.454 429 L N 3.936 125.109 121.223 -0.084 0.000 2.456 429 L HA 0.140 4.479 4.340 -0.002 0.000 0.272 429 L C -0.148 176.683 176.870 -0.064 0.000 1.189 429 L CA 0.185 54.983 54.840 -0.070 0.000 0.846 429 L CB 0.382 42.403 42.059 -0.064 0.000 1.111 429 L HN 0.631 nan 8.230 nan 0.000 0.475 430 D N 1.771 122.128 120.400 -0.071 0.000 2.420 430 D HA 0.331 4.970 4.640 -0.002 0.000 0.255 430 D C 0.571 176.821 176.300 -0.083 0.000 1.185 430 D CA -0.300 53.661 54.000 -0.065 0.000 0.904 430 D CB 1.822 42.587 40.800 -0.058 0.000 1.102 430 D HN 0.541 nan 8.370 nan 0.000 0.534 431 A N 3.160 125.924 122.820 -0.094 0.000 1.892 431 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 431 A C 2.028 179.547 177.584 -0.109 0.000 1.188 431 A CA 2.128 54.095 52.037 -0.117 0.000 0.631 431 A CB -0.953 17.950 19.000 -0.162 0.000 0.822 431 A HN 0.594 nan 8.150 nan 0.000 0.447 432 G N -0.693 108.050 108.800 -0.095 0.000 2.459 432 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.217 432 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.217 432 G C 1.793 176.660 174.900 -0.055 0.000 1.183 432 G CA 1.788 46.850 45.100 -0.063 0.000 0.776 432 G HN 0.906 nan 8.290 nan 0.000 0.552 433 A N 0.262 123.046 122.820 -0.059 0.000 1.902 433 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 433 A C 2.469 180.003 177.584 -0.083 0.000 1.181 433 A CA 1.950 53.952 52.037 -0.057 0.000 0.623 433 A CB -0.362 18.604 19.000 -0.057 0.000 0.818 433 A HN 0.297 nan 8.150 nan 0.000 0.443 434 M N -0.555 118.978 119.600 -0.111 0.000 2.082 434 M HA -0.147 4.332 4.480 -0.002 0.000 0.258 434 M C 2.272 178.470 176.300 -0.170 0.000 1.071 434 M CA 1.530 56.739 55.300 -0.150 0.000 1.103 434 M CB -1.286 31.222 32.600 -0.153 0.000 1.307 434 M HN 0.251 nan 8.290 nan 0.000 0.409 435 V N 0.376 120.184 119.914 -0.176 0.000 2.332 435 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 435 V C 2.650 178.639 176.094 -0.175 0.000 1.055 435 V CA 1.880 64.024 62.300 -0.259 0.000 1.038 435 V CB -1.123 30.550 31.823 -0.249 0.000 0.651 435 V HN 0.532 nan 8.190 nan 0.000 0.450 436 A N -0.452 122.322 122.820 -0.077 0.000 1.877 436 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 436 A C 2.126 179.705 177.584 -0.007 0.000 1.186 436 A CA 2.081 54.107 52.037 -0.018 0.000 0.620 436 A CB -0.616 18.385 19.000 0.000 0.000 0.822 436 A HN 0.449 nan 8.150 nan 0.000 0.443 437 L N -0.387 120.826 121.223 -0.018 0.000 2.141 437 L HA 0.024 4.363 4.340 -0.002 0.000 0.209 437 L C 2.603 179.516 176.870 0.071 0.000 1.094 437 L CA 1.830 56.695 54.840 0.042 0.000 0.763 437 L CB -0.698 41.364 42.059 0.006 0.000 0.908 437 L HN 0.351 nan 8.230 nan 0.000 0.437 438 A N -1.097 121.692 122.820 -0.052 0.000 1.933 438 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 438 A C 2.140 179.745 177.584 0.035 0.000 1.175 438 A CA 1.651 53.651 52.037 -0.062 0.000 0.628 438 A CB -0.469 18.418 19.000 -0.189 0.000 0.814 438 A HN 0.636 nan 8.150 nan 0.000 0.444 439 Q N -0.051 119.747 119.800 -0.003 0.000 2.084 439 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 439 Q C 0.144 176.190 176.000 0.078 0.000 0.978 439 Q CA 1.239 57.061 55.803 0.033 0.000 0.844 439 Q CB -0.261 28.501 28.738 0.041 0.000 0.898 439 Q HN 0.732 nan 8.270 nan 0.000 0.426 440 N N 0.181 118.939 118.700 0.097 0.000 3.194 440 N HA 0.115 4.854 4.740 -0.002 0.000 0.271 440 N C -1.532 174.064 175.510 0.143 0.000 1.308 440 N CA -0.297 52.803 53.050 0.083 0.000 1.042 440 N CB 0.456 38.975 38.487 0.053 0.000 1.310 440 N HN 0.208 nan 8.380 nan 0.000 0.502 441 W N 2.072 123.350 121.300 -0.037 0.000 2.781 441 W HA 0.268 4.927 4.660 -0.002 0.000 0.333 441 W C -1.172 175.322 176.519 -0.041 0.000 1.047 441 W CA -0.377 56.942 57.345 -0.044 0.000 1.236 441 W CB 1.826 31.257 29.460 -0.050 0.000 1.394 441 W HN -0.013 nan 8.180 nan 0.000 0.466 442 T N 3.584 117.620 114.554 -0.864 0.000 2.744 442 T HA 0.073 4.422 4.350 -0.002 0.000 0.291 442 T C 0.357 174.699 174.700 -0.597 0.000 0.957 442 T CA 0.102 61.873 62.100 -0.549 0.000 1.002 442 T CB 1.375 69.966 68.868 -0.462 0.000 0.919 442 T HN 0.374 nan 8.240 nan 0.000 0.468 443 T N 3.540 118.007 114.554 -0.144 0.000 2.933 443 T HA 0.143 4.492 4.350 -0.002 0.000 0.306 443 T C 0.841 175.514 174.700 -0.046 0.000 1.045 443 T CA -0.482 61.650 62.100 0.053 0.000 1.143 443 T CB -0.125 68.794 68.868 0.084 0.000 1.003 443 T HN 0.518 nan 8.240 nan 0.000 0.540 444 V N 3.576 123.515 119.914 0.041 0.000 3.096 444 V HA 0.631 4.750 4.120 -0.002 0.000 0.306 444 V C 0.888 176.963 176.094 -0.031 0.000 1.088 444 V CA -0.765 61.504 62.300 -0.052 0.000 1.129 444 V CB -0.428 31.360 31.823 -0.058 0.000 1.014 444 V HN 1.113 nan 8.190 nan 0.000 0.486 445 A N 4.569 127.360 122.820 -0.048 0.000 2.429 445 A HA 0.511 4.830 4.320 -0.002 0.000 0.242 445 A C -1.556 176.037 177.584 0.015 0.000 1.088 445 A CA -0.922 51.104 52.037 -0.019 0.000 0.784 445 A CB -0.894 18.090 19.000 -0.027 0.000 1.038 445 A HN 0.995 nan 8.150 nan 0.000 0.501 446 P HA -0.044 nan 4.420 nan 0.000 0.265 446 P C -0.636 176.706 177.300 0.071 0.000 1.187 446 P CA 0.121 63.258 63.100 0.061 0.000 0.766 446 P CB 0.328 32.064 31.700 0.061 0.000 0.820 447 Q N 3.231 123.094 119.800 0.106 0.000 2.297 447 Q HA 0.069 4.408 4.340 -0.002 0.000 0.267 447 Q C -0.291 175.794 176.000 0.141 0.000 1.006 447 Q CA -0.244 55.638 55.803 0.131 0.000 0.896 447 Q CB 0.460 29.313 28.738 0.193 0.000 1.186 447 Q HN 0.311 nan 8.270 nan 0.000 0.392 448 R N 3.494 124.058 120.500 0.107 0.000 2.598 448 R HA 0.433 4.772 4.340 -0.002 0.000 0.279 448 R C -0.693 175.628 176.300 0.036 0.000 0.984 448 R CA -0.597 55.544 56.100 0.067 0.000 0.999 448 R CB 1.191 31.514 30.300 0.037 0.000 1.114 448 R HN 0.552 nan 8.270 nan 0.000 0.493 449 K N 1.057 121.426 120.400 -0.052 0.000 2.579 449 K HA 0.242 4.560 4.320 -0.002 0.000 0.250 449 K C -1.501 174.955 176.600 -0.241 0.000 0.952 449 K CA -0.416 55.715 56.287 -0.260 0.000 0.857 449 K CB 1.360 33.725 32.500 -0.225 0.000 1.123 449 K HN 0.624 nan 8.250 nan 0.000 0.433 450 c N 7.144 125.570 118.600 -0.290 0.000 2.264 450 c HA 0.566 5.135 4.570 -0.002 0.000 0.324 450 c C -0.246 173.681 174.090 -0.273 0.000 1.267 450 c CA -0.744 55.448 56.329 -0.230 0.000 1.618 450 c CB -0.720 41.672 42.510 -0.197 0.000 2.278 450 c HN 0.815 nan 8.230 nan 0.000 0.499 451 I N 6.503 126.939 120.570 -0.223 0.000 2.321 451 I HA 0.465 4.634 4.170 -0.002 0.000 0.291 451 I C -0.126 175.869 176.117 -0.204 0.000 0.998 451 I CA -0.147 61.022 61.300 -0.219 0.000 1.227 451 I CB 1.470 39.370 38.000 -0.167 0.000 1.368 451 I HN 0.456 nan 8.210 nan 0.000 0.466 452 V N 6.437 126.202 119.914 -0.249 0.000 2.525 452 V HA 0.371 4.490 4.120 -0.002 0.000 0.299 452 V C -0.436 175.487 176.094 -0.285 0.000 1.034 452 V CA -0.368 61.783 62.300 -0.247 0.000 0.863 452 V CB 1.861 33.523 31.823 -0.268 0.000 0.999 452 V HN 0.758 nan 8.190 nan 0.000 0.423 453 E N 6.716 126.788 120.200 -0.213 0.000 2.166 453 E HA 0.239 4.588 4.350 -0.002 0.000 0.279 453 E C 0.408 176.867 176.600 -0.234 0.000 1.095 453 E CA -0.400 55.879 56.400 -0.201 0.000 0.888 453 E CB 1.297 30.927 29.700 -0.116 0.000 1.041 453 E HN 0.632 nan 8.360 nan 0.000 0.414 454 I N 2.597 122.952 120.570 -0.358 0.000 2.385 454 I HA 0.034 4.203 4.170 -0.002 0.000 0.244 454 I C 0.880 176.935 176.117 -0.103 0.000 1.089 454 I CA 0.884 61.985 61.300 -0.332 0.000 1.410 454 I CB -0.355 37.193 38.000 -0.753 0.000 1.117 454 I HN 0.445 nan 8.210 nan 0.000 0.429 455 L N 0.155 121.363 121.223 -0.026 0.000 2.438 455 L HA 0.434 4.773 4.340 -0.002 0.000 0.270 455 L C -0.258 176.645 176.870 0.055 0.000 0.972 455 L CA -0.188 54.691 54.840 0.064 0.000 0.831 455 L CB 2.290 44.448 42.059 0.164 0.000 1.273 455 L HN -0.210 nan 8.230 nan 0.000 0.405 456 V N 1.811 121.747 119.914 0.037 0.000 3.562 456 V HA 0.322 4.441 4.120 -0.002 0.000 0.270 456 V C 0.421 176.540 176.094 0.041 0.000 1.418 456 V CA -0.017 62.303 62.300 0.034 0.000 1.033 456 V CB 0.553 32.384 31.823 0.013 0.000 0.820 456 V HN 0.654 nan 8.190 nan 0.000 0.441 457 E N 1.668 121.894 120.200 0.043 0.000 2.174 457 E HA 0.349 4.698 4.350 -0.002 0.000 0.282 457 E C -2.533 174.099 176.600 0.053 0.000 0.992 457 E CA -2.303 54.122 56.400 0.042 0.000 0.803 457 E CB 1.504 31.225 29.700 0.034 0.000 1.090 457 E HN 0.186 nan 8.360 nan 0.000 0.396 458 P HA -0.072 nan 4.420 nan 0.000 0.263 458 P C -0.637 176.698 177.300 0.060 0.000 1.168 458 P CA 0.785 63.922 63.100 0.060 0.000 0.759 458 P CB 0.459 32.192 31.700 0.055 0.000 0.782 459 K N 2.108 122.548 120.400 0.067 0.000 2.443 459 K HA 0.229 4.548 4.320 -0.002 0.000 0.252 459 K C -0.901 175.743 176.600 0.072 0.000 0.933 459 K CA -0.868 55.457 56.287 0.063 0.000 0.792 459 K CB 1.673 34.209 32.500 0.061 0.000 1.185 459 K HN 0.368 nan 8.250 nan 0.000 0.425 460 D N 3.024 123.465 120.400 0.070 0.000 2.417 460 D HA 0.057 4.696 4.640 -0.002 0.000 0.250 460 D C 0.854 177.209 176.300 0.092 0.000 1.166 460 D CA 0.206 54.258 54.000 0.086 0.000 0.881 460 D CB 0.725 41.569 40.800 0.074 0.000 1.164 460 D HN 0.433 nan 8.370 nan 0.000 0.467 461 I N 3.039 123.687 120.570 0.129 0.000 2.235 461 I HA 0.072 4.241 4.170 -0.002 0.000 0.241 461 I C 1.996 178.194 176.117 0.136 0.000 1.085 461 I CA 0.752 62.125 61.300 0.121 0.000 1.378 461 I CB -0.774 37.324 38.000 0.164 0.000 1.076 461 I HN 0.737 nan 8.210 nan 0.000 0.415 462 G N 1.556 110.471 108.800 0.192 0.000 2.622 462 G HA2 -0.479 3.480 3.960 -0.002 0.000 0.307 462 G HA3 -0.479 3.480 3.960 -0.002 0.000 0.307 462 G C 0.927 175.926 174.900 0.164 0.000 1.226 462 G CA 1.095 46.290 45.100 0.159 0.000 0.997 462 G HN 0.308 nan 8.290 nan 0.000 0.551 463 K N 0.458 120.919 120.400 0.101 0.000 2.137 463 K HA 0.248 4.567 4.320 -0.002 0.000 0.202 463 K C 1.097 177.723 176.600 0.044 0.000 1.052 463 K CA 1.654 57.988 56.287 0.077 0.000 0.961 463 K CB 0.115 32.645 32.500 0.050 0.000 0.741 463 K HN 0.816 nan 8.250 nan 0.000 0.452 464 R N -0.387 120.132 120.500 0.032 0.000 2.594 464 R HA 0.487 4.826 4.340 -0.002 0.000 0.265 464 R C -2.341 173.963 176.300 0.006 0.000 1.070 464 R CA -0.779 55.324 56.100 0.004 0.000 0.909 464 R CB 0.931 31.228 30.300 -0.005 0.000 1.243 464 R HN 0.067 nan 8.270 nan 0.000 0.455 465 L N 1.498 122.714 121.223 -0.012 0.000 2.431 465 L HA 0.650 4.989 4.340 -0.002 0.000 0.266 465 L C -1.406 175.452 176.870 -0.020 0.000 0.978 465 L CA -0.196 54.639 54.840 -0.007 0.000 0.822 465 L CB 2.164 44.219 42.059 -0.006 0.000 1.310 465 L HN 0.847 nan 8.230 nan 0.000 0.409 466 E N 3.474 123.673 120.200 -0.003 0.000 2.246 466 E HA 0.631 4.980 4.350 -0.002 0.000 0.266 466 E C -1.892 174.725 176.600 0.028 0.000 0.880 466 E CA -0.674 55.727 56.400 0.002 0.000 0.762 466 E CB 2.148 31.851 29.700 0.004 0.000 1.180 466 E HN 0.518 nan 8.360 nan 0.000 0.416 467 V N 5.146 125.088 119.914 0.047 0.000 2.409 467 V HA 0.484 4.603 4.120 -0.002 0.000 0.291 467 V C -0.311 175.871 176.094 0.147 0.000 1.020 467 V CA -0.691 61.673 62.300 0.105 0.000 0.848 467 V CB 1.459 33.378 31.823 0.159 0.000 0.990 467 V HN 0.614 nan 8.190 nan 0.000 0.430 468 R N 3.414 123.988 120.500 0.123 0.000 2.514 468 R HA 0.843 5.181 4.340 -0.002 0.000 0.301 468 R C -0.967 175.407 176.300 0.123 0.000 0.962 468 R CA -1.019 55.156 56.100 0.126 0.000 0.882 468 R CB 2.237 32.584 30.300 0.079 0.000 1.143 468 R HN 0.485 nan 8.270 nan 0.000 0.452 469 K N 1.159 121.645 120.400 0.144 0.000 2.550 469 K HA 0.440 4.759 4.320 -0.002 0.000 0.252 469 K C -1.612 175.061 176.600 0.121 0.000 0.943 469 K CA -0.404 55.944 56.287 0.102 0.000 0.806 469 K CB 2.188 34.723 32.500 0.059 0.000 1.289 469 K HN 0.728 nan 8.250 nan 0.000 0.435 470 A N 3.154 126.020 122.820 0.077 0.000 2.362 470 A HA 0.554 4.873 4.320 -0.002 0.000 0.276 470 A C -0.728 176.901 177.584 0.075 0.000 1.153 470 A CA -0.396 51.688 52.037 0.079 0.000 0.813 470 A CB 0.330 19.356 19.000 0.044 0.000 1.081 470 A HN 0.390 nan 8.150 nan 0.000 0.507 471 V N 2.958 122.949 119.914 0.128 0.000 2.495 471 V HA 0.369 4.487 4.120 -0.002 0.000 0.298 471 V C 1.228 177.356 176.094 0.056 0.000 1.031 471 V CA 0.286 62.637 62.300 0.085 0.000 0.871 471 V CB 1.677 33.589 31.823 0.147 0.000 0.988 471 V HN 1.074 nan 8.190 nan 0.000 0.432 472 T N 0.741 115.289 114.554 -0.010 0.000 3.086 472 T HA 0.300 4.649 4.350 -0.002 0.000 0.250 472 T C 0.997 175.621 174.700 -0.127 0.000 1.074 472 T CA 0.467 62.545 62.100 -0.037 0.000 0.988 472 T CB 0.139 68.989 68.868 -0.030 0.000 0.988 472 T HN 1.826 nan 8.240 nan 0.000 0.530 473 A N 0.058 122.802 122.820 -0.126 0.000 2.610 473 A HA -0.147 4.172 4.320 -0.002 0.000 0.299 473 A C 1.194 178.595 177.584 -0.306 0.000 1.487 473 A CA 0.183 52.098 52.037 -0.204 0.000 0.743 473 A CB -2.894 15.991 19.000 -0.193 0.000 1.070 473 A HN 1.440 nan 8.150 nan 0.000 0.439 474 c N -2.837 115.645 118.600 -0.197 0.000 4.365 474 c HA -0.163 4.406 4.570 -0.002 0.000 0.299 474 c C 0.856 174.888 174.090 -0.097 0.000 1.409 474 c CA 0.529 56.777 56.329 -0.136 0.000 2.007 474 c CB -2.752 39.691 42.510 -0.111 0.000 1.264 474 c HN 1.972 nan 8.230 nan 0.000 0.777 475 L N 0.949 122.115 121.223 -0.096 0.000 2.540 475 L HA 0.484 4.823 4.340 -0.002 0.000 0.276 475 L C 1.342 178.314 176.870 0.171 0.000 1.212 475 L CA 2.333 57.292 54.840 0.199 0.000 0.893 475 L CB 0.388 42.522 42.059 0.125 0.000 1.138 475 L HN 1.075 nan 8.230 nan 0.000 0.491 476 G N 2.539 111.466 108.800 0.211 0.000 2.179 476 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.260 476 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.260 476 G C 0.171 175.108 174.900 0.062 0.000 0.977 476 G CA 0.433 45.584 45.100 0.086 0.000 0.641 476 G HN 0.665 nan 8.290 nan 0.000 0.533 477 E N -0.370 119.879 120.200 0.083 0.000 2.281 477 E HA 0.458 4.807 4.350 -0.002 0.000 0.262 477 E C -1.872 174.764 176.600 0.061 0.000 0.933 477 E CA -2.112 54.317 56.400 0.048 0.000 0.809 477 E CB 1.686 31.398 29.700 0.021 0.000 1.242 477 E HN -0.027 nan 8.360 nan 0.000 0.418 478 P HA -0.095 nan 4.420 nan 0.000 0.219 478 P C 0.404 177.732 177.300 0.046 0.000 1.146 478 P CA 1.008 64.130 63.100 0.036 0.000 0.808 478 P CB 0.226 31.940 31.700 0.024 0.000 0.779 479 N N -1.581 117.140 118.700 0.035 0.000 2.314 479 N HA -0.043 4.696 4.740 -0.002 0.000 0.200 479 N C 0.390 175.918 175.510 0.030 0.000 1.135 479 N CA 0.068 53.129 53.050 0.019 0.000 0.835 479 N CB -0.473 37.998 38.487 -0.025 0.000 0.989 479 N HN 0.291 nan 8.380 nan 0.000 0.478 480 H N 1.469 120.525 119.070 -0.023 0.000 3.094 480 H HA 0.042 4.597 4.556 -0.002 0.000 0.320 480 H C -0.220 175.098 175.328 -0.017 0.000 1.000 480 H CA 0.837 56.874 56.048 -0.019 0.000 1.413 480 H CB 0.443 30.198 29.762 -0.012 0.000 1.405 480 H HN 0.065 nan 8.280 nan 0.000 0.586 481 I N 4.262 124.801 120.570 -0.052 0.000 2.509 481 I HA 0.058 4.226 4.170 -0.002 0.000 0.293 481 I C 1.082 177.256 176.117 0.094 0.000 1.020 481 I CA -0.302 61.031 61.300 0.055 0.000 1.088 481 I CB 2.286 40.267 38.000 -0.032 0.000 1.267 481 I HN 0.691 nan 8.210 nan 0.000 0.430 482 T N 1.157 115.795 114.554 0.141 0.000 2.975 482 T HA 0.242 4.591 4.350 -0.002 0.000 0.261 482 T C 0.588 175.325 174.700 0.062 0.000 0.984 482 T CA -0.197 61.981 62.100 0.129 0.000 0.911 482 T CB 0.329 69.279 68.868 0.137 0.000 1.127 482 T HN 0.516 nan 8.240 nan 0.000 0.514 483 R N 1.226 121.745 120.500 0.031 0.000 2.507 483 R HA 0.556 4.895 4.340 -0.002 0.000 0.298 483 R C -1.097 175.162 176.300 -0.068 0.000 1.087 483 R CA -0.652 55.445 56.100 -0.004 0.000 0.917 483 R CB 0.975 31.272 30.300 -0.004 0.000 1.173 483 R HN 0.269 nan 8.270 nan 0.000 0.472 484 L N 3.129 124.305 121.223 -0.078 0.000 2.464 484 L HA 0.192 4.531 4.340 -0.002 0.000 0.264 484 L C 0.991 177.556 176.870 -0.509 0.000 1.199 484 L CA 0.451 55.197 54.840 -0.155 0.000 0.818 484 L CB 0.918 42.973 42.059 -0.008 0.000 1.102 484 L HN 0.732 nan 8.230 nan 0.000 0.473 485 E N -0.527 119.303 120.200 -0.616 0.000 4.072 485 E HA 0.226 4.575 4.350 -0.002 0.000 0.247 485 E C -0.744 175.436 176.600 -0.699 0.000 1.033 485 E CA -0.787 54.744 56.400 -1.448 0.000 1.019 485 E CB 0.356 29.342 29.700 -1.190 0.000 2.662 485 E HN 0.521 nan 8.360 nan 0.000 0.514 486 H N 0.113 119.044 119.070 -0.233 0.000 2.615 486 H HA 0.366 4.921 4.556 -0.002 0.000 0.363 486 H C -0.689 174.702 175.328 0.106 0.000 1.148 486 H CA -0.208 55.864 56.048 0.041 0.000 1.401 486 H CB 0.956 30.688 29.762 -0.051 0.000 1.461 486 H HN -0.083 nan 8.280 nan 0.000 0.588 487 V N 2.858 122.903 119.914 0.218 0.000 2.531 487 V HA 0.230 4.349 4.120 -0.002 0.000 0.301 487 V C -0.561 175.578 176.094 0.076 0.000 1.034 487 V CA -0.792 61.578 62.300 0.116 0.000 0.865 487 V CB 1.603 33.495 31.823 0.115 0.000 0.995 487 V HN 0.752 nan 8.190 nan 0.000 0.424 488 Q N 2.837 122.648 119.800 0.018 0.000 2.316 488 Q HA 0.765 5.104 4.340 -0.002 0.000 0.264 488 Q C -0.423 175.577 176.000 0.001 0.000 0.987 488 Q CA -0.617 55.180 55.803 -0.009 0.000 0.852 488 Q CB 2.558 31.271 28.738 -0.043 0.000 1.287 488 Q HN 0.863 nan 8.270 nan 0.000 0.448 489 A N 3.547 126.416 122.820 0.082 0.000 2.394 489 A HA 0.370 4.689 4.320 -0.002 0.000 0.333 489 A C -0.479 177.237 177.584 0.221 0.000 1.397 489 A CA -0.648 51.516 52.037 0.213 0.000 0.884 489 A CB 0.283 19.366 19.000 0.140 0.000 1.147 489 A HN 0.671 nan 8.150 nan 0.000 0.505 490 R N 2.616 123.234 120.500 0.196 0.000 2.220 490 R HA 0.428 4.767 4.340 -0.002 0.000 0.340 490 R C -0.968 175.474 176.300 0.237 0.000 1.076 490 R CA 0.049 56.233 56.100 0.140 0.000 0.920 490 R CB 0.446 30.773 30.300 0.046 0.000 1.062 490 R HN 0.636 nan 8.270 nan 0.000 0.469 491 L N 2.021 123.399 121.223 0.257 0.000 2.334 491 L HA 0.519 4.858 4.340 -0.002 0.000 0.276 491 L C 0.053 177.083 176.870 0.267 0.000 1.014 491 L CA -0.735 54.247 54.840 0.237 0.000 0.815 491 L CB 2.231 44.397 42.059 0.179 0.000 1.268 491 L HN 0.456 nan 8.230 nan 0.000 0.428 492 T N 4.045 118.732 114.554 0.221 0.000 2.906 492 T HA 0.674 5.023 4.350 -0.002 0.000 0.302 492 T C -0.787 174.031 174.700 0.196 0.000 1.002 492 T CA -0.448 61.783 62.100 0.218 0.000 0.988 492 T CB 1.268 70.231 68.868 0.159 0.000 0.972 492 T HN 0.413 nan 8.240 nan 0.000 0.447 493 L N 0.626 121.988 121.223 0.232 0.000 2.479 493 L HA 1.007 5.346 4.340 -0.002 0.000 0.255 493 L C -0.511 176.465 176.870 0.177 0.000 1.026 493 L CA -0.995 53.960 54.840 0.193 0.000 0.842 493 L CB 1.798 43.973 42.059 0.193 0.000 1.444 493 L HN 0.482 nan 8.230 nan 0.000 0.409 494 S N -0.034 115.764 115.700 0.163 0.000 2.500 494 S HA 0.871 5.340 4.470 -0.002 0.000 0.301 494 S C -1.163 173.567 174.600 0.215 0.000 1.092 494 S CA -0.548 57.734 58.200 0.138 0.000 1.030 494 S CB 1.453 64.716 63.200 0.105 0.000 1.031 494 S HN 0.856 nan 8.310 nan 0.000 0.483 495 Y N 1.701 121.976 120.300 -0.042 0.000 2.609 495 Y HA 0.373 4.922 4.550 -0.002 0.000 0.336 495 Y C 0.728 176.514 175.900 -0.189 0.000 1.129 495 Y CA -1.061 56.973 58.100 -0.109 0.000 1.040 495 Y CB 1.628 40.036 38.460 -0.087 0.000 1.310 495 Y HN 0.795 nan 8.280 nan 0.000 0.460 496 N N 1.779 120.053 118.700 -0.710 0.000 2.333 496 N HA -0.043 4.695 4.740 -0.002 0.000 0.178 496 N C 0.223 175.576 175.510 -0.263 0.000 1.018 496 N CA 0.593 53.309 53.050 -0.557 0.000 0.882 496 N CB 0.422 38.260 38.487 -1.083 0.000 0.984 496 N HN 0.549 nan 8.380 nan 0.000 0.434 497 R N 0.661 121.062 120.500 -0.164 0.000 2.607 497 R HA 0.313 4.652 4.340 -0.002 0.000 0.278 497 R C 0.844 177.222 176.300 0.130 0.000 1.637 497 R CA -0.560 55.540 56.100 -0.001 0.000 1.325 497 R CB 0.706 30.996 30.300 -0.018 0.000 1.211 497 R HN -0.056 nan 8.270 nan 0.000 0.565 498 R N 2.128 122.657 120.500 0.048 0.000 2.113 498 R HA -0.137 4.202 4.340 -0.002 0.000 0.244 498 R C 1.484 177.761 176.300 -0.039 0.000 1.142 498 R CA 2.384 58.480 56.100 -0.008 0.000 0.953 498 R CB -0.387 29.817 30.300 -0.161 0.000 0.860 498 R HN 0.752 nan 8.270 nan 0.000 0.438 499 G N -0.336 108.402 108.800 -0.102 0.000 2.535 499 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 499 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 499 G C 0.649 175.474 174.900 -0.125 0.000 1.122 499 G CA 0.828 45.846 45.100 -0.137 0.000 0.769 499 G HN 0.349 nan 8.290 nan 0.000 0.549 500 D N -0.156 120.196 120.400 -0.080 0.000 2.347 500 D HA 0.100 4.739 4.640 -0.002 0.000 0.213 500 D C 1.239 177.484 176.300 -0.093 0.000 0.985 500 D CA -0.013 53.953 54.000 -0.057 0.000 0.879 500 D CB 0.204 41.027 40.800 0.038 0.000 0.919 500 D HN 0.239 nan 8.370 nan 0.000 0.526 501 L N 0.565 121.695 121.223 -0.154 0.000 2.417 501 L HA 0.438 4.777 4.340 -0.002 0.000 0.268 501 L C 0.244 177.010 176.870 -0.174 0.000 1.158 501 L CA -0.539 54.158 54.840 -0.238 0.000 0.819 501 L CB 1.080 42.949 42.059 -0.316 0.000 1.112 501 L HN -0.147 nan 8.230 nan 0.000 0.458 502 A N 4.847 127.557 122.820 -0.183 0.000 2.375 502 A HA 0.773 5.092 4.320 -0.002 0.000 0.295 502 A C -0.858 176.591 177.584 -0.224 0.000 1.066 502 A CA -0.412 51.518 52.037 -0.177 0.000 0.722 502 A CB 0.902 19.870 19.000 -0.054 0.000 1.206 502 A HN 0.602 nan 8.150 nan 0.000 0.435 503 I N 2.152 122.476 120.570 -0.410 0.000 2.474 503 I HA 0.494 4.663 4.170 -0.002 0.000 0.294 503 I C -0.717 175.049 176.117 -0.585 0.000 1.005 503 I CA -0.571 60.462 61.300 -0.444 0.000 1.113 503 I CB 2.127 39.739 38.000 -0.647 0.000 1.289 503 I HN 0.760 nan 8.210 nan 0.000 0.436 504 H N 4.713 123.639 119.070 -0.241 0.000 2.768 504 H HA 0.672 5.227 4.556 -0.002 0.000 0.371 504 H C -1.363 173.894 175.328 -0.118 0.000 1.151 504 H CA -0.693 55.259 56.048 -0.161 0.000 1.165 504 H CB 2.409 32.102 29.762 -0.116 0.000 1.722 504 H HN 0.341 nan 8.280 nan 0.000 0.543 505 L N 2.903 124.169 121.223 0.073 0.000 2.381 505 L HA 0.566 4.904 4.340 -0.002 0.000 0.274 505 L C -1.513 175.466 176.870 0.182 0.000 0.988 505 L CA -0.331 54.594 54.840 0.142 0.000 0.824 505 L CB 0.989 43.156 42.059 0.179 0.000 1.263 505 L HN 0.623 nan 8.230 nan 0.000 0.410 506 I N 4.010 124.682 120.570 0.169 0.000 2.389 506 I HA 0.407 4.576 4.170 -0.002 0.000 0.288 506 I C 0.219 176.247 176.117 -0.150 0.000 0.999 506 I CA -0.571 60.750 61.300 0.035 0.000 1.129 506 I CB 1.977 39.976 38.000 -0.001 0.000 1.288 506 I HN 0.750 nan 8.210 nan 0.000 0.444 507 S N 5.487 120.953 115.700 -0.389 0.000 2.603 507 S HA 0.332 4.801 4.470 -0.002 0.000 0.268 507 S C -1.930 172.214 174.600 -0.759 0.000 1.317 507 S CA -1.037 56.513 58.200 -1.083 0.000 1.012 507 S CB 1.085 63.838 63.200 -0.745 0.000 0.926 507 S HN 0.376 nan 8.310 nan 0.000 0.539 508 P HA -0.098 nan 4.420 nan 0.000 0.217 508 P C 1.016 178.154 177.300 -0.270 0.000 1.148 508 P CA 1.531 64.352 63.100 -0.465 0.000 0.828 508 P CB -0.072 31.395 31.700 -0.387 0.000 0.783 509 M N -2.069 117.379 119.600 -0.253 0.000 2.639 509 M HA 0.202 4.681 4.480 -0.002 0.000 0.220 509 M C 1.004 177.240 176.300 -0.107 0.000 1.155 509 M CA 0.734 55.953 55.300 -0.134 0.000 1.003 509 M CB -0.625 31.923 32.600 -0.086 0.000 1.725 509 M HN 0.064 nan 8.290 nan 0.000 0.489 510 G N 0.546 109.263 108.800 -0.139 0.000 2.162 510 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 510 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 510 G C 0.113 174.984 174.900 -0.049 0.000 0.976 510 G CA 0.240 45.288 45.100 -0.086 0.000 0.655 510 G HN 0.424 nan 8.290 nan 0.000 0.533 511 T N 0.745 115.267 114.554 -0.053 0.000 2.737 511 T HA 0.431 4.780 4.350 -0.002 0.000 0.296 511 T C 0.574 175.302 174.700 0.045 0.000 0.922 511 T CA -0.108 62.005 62.100 0.021 0.000 1.079 511 T CB 1.128 70.030 68.868 0.056 0.000 0.892 511 T HN 0.465 nan 8.240 nan 0.000 0.514 512 R N 2.973 123.524 120.500 0.085 0.000 2.204 512 R HA 0.342 4.681 4.340 -0.002 0.000 0.341 512 R C -0.572 175.848 176.300 0.200 0.000 1.035 512 R CA -0.231 55.937 56.100 0.113 0.000 0.887 512 R CB 0.275 30.619 30.300 0.072 0.000 1.114 512 R HN 0.503 nan 8.270 nan 0.000 0.473 513 S N 2.377 118.182 115.700 0.175 0.000 2.462 513 S HA 0.195 4.664 4.470 -0.002 0.000 0.294 513 S C -0.467 174.196 174.600 0.105 0.000 1.144 513 S CA -0.523 57.773 58.200 0.159 0.000 1.088 513 S CB 1.876 65.087 63.200 0.017 0.000 1.009 513 S HN 0.510 nan 8.310 nan 0.000 0.484 514 T N 4.694 119.300 114.554 0.088 0.000 2.782 514 T HA 0.205 4.554 4.350 -0.002 0.000 0.298 514 T C 1.503 176.028 174.700 -0.292 0.000 0.944 514 T CA -0.240 61.623 62.100 -0.395 0.000 1.001 514 T CB -0.129 68.352 68.868 -0.645 0.000 0.932 514 T HN 0.444 nan 8.240 nan 0.000 0.524 515 L N 2.738 123.747 121.223 -0.357 0.000 2.156 515 L HA 0.181 4.520 4.340 -0.002 0.000 0.208 515 L C 0.504 177.208 176.870 -0.276 0.000 1.095 515 L CA 0.850 55.520 54.840 -0.284 0.000 0.770 515 L CB -0.084 41.685 42.059 -0.483 0.000 0.914 515 L HN 0.399 nan 8.230 nan 0.000 0.439 516 L N -0.559 120.409 121.223 -0.427 0.000 2.543 516 L HA 0.647 4.986 4.340 -0.002 0.000 0.265 516 L C -0.685 176.008 176.870 -0.295 0.000 0.945 516 L CA -0.278 54.396 54.840 -0.276 0.000 0.869 516 L CB 1.462 43.333 42.059 -0.314 0.000 1.294 516 L HN -0.110 nan 8.230 nan 0.000 0.405 517 A N 3.539 126.248 122.820 -0.184 0.000 2.281 517 A HA 0.933 5.252 4.320 -0.002 0.000 0.329 517 A C 0.046 177.568 177.584 -0.103 0.000 1.122 517 A CA -0.176 51.764 52.037 -0.161 0.000 0.850 517 A CB 0.944 19.866 19.000 -0.131 0.000 1.207 517 A HN 1.298 nan 8.150 nan 0.000 0.495 518 A N 0.451 123.209 122.820 -0.104 0.000 2.531 518 A HA 0.456 4.775 4.320 -0.002 0.000 0.236 518 A C 0.332 177.862 177.584 -0.089 0.000 1.062 518 A CA 0.265 52.239 52.037 -0.105 0.000 0.760 518 A CB -0.146 18.778 19.000 -0.126 0.000 0.995 518 A HN 0.684 nan 8.150 nan 0.000 0.501 519 R N 3.293 123.739 120.500 -0.090 0.000 2.415 519 R HA 0.260 4.599 4.340 -0.002 0.000 0.292 519 R C -2.067 174.132 176.300 -0.170 0.000 1.295 519 R CA -1.606 54.460 56.100 -0.058 0.000 1.137 519 R CB 1.490 31.788 30.300 -0.003 0.000 1.135 519 R HN 0.582 nan 8.270 nan 0.000 0.560 520 P HA -0.225 nan 4.420 nan 0.000 0.218 520 P C 0.303 177.281 177.300 -0.535 0.000 1.146 520 P CA 1.434 64.295 63.100 -0.399 0.000 0.820 520 P CB 0.272 31.716 31.700 -0.426 0.000 0.778 521 H N -1.530 117.467 119.070 -0.121 0.000 2.539 521 H HA 0.127 4.682 4.556 -0.002 0.000 0.269 521 H C 0.158 175.384 175.328 -0.170 0.000 0.980 521 H CA 0.079 56.097 56.048 -0.050 0.000 1.152 521 H CB -0.061 29.757 29.762 0.094 0.000 1.407 521 H HN 0.175 nan 8.280 nan 0.000 0.564 522 D N 0.253 120.509 120.400 -0.240 0.000 2.411 522 D HA 0.007 4.646 4.640 -0.002 0.000 0.225 522 D C -0.065 176.030 176.300 -0.341 0.000 1.156 522 D CA -0.390 53.506 54.000 -0.173 0.000 0.874 522 D CB -0.031 40.705 40.800 -0.106 0.000 1.034 522 D HN 0.121 nan 8.370 nan 0.000 0.502 523 Y N 1.365 121.667 120.300 0.003 0.000 2.458 523 Y HA 0.162 4.712 4.550 0.001 0.000 0.256 523 Y C 1.553 177.431 175.900 -0.036 0.000 1.159 523 Y CA -0.408 57.685 58.100 -0.013 0.000 1.261 523 Y CB 0.196 38.654 38.460 -0.002 0.000 1.119 523 Y HN 0.245 nan 8.280 nan 0.000 0.524 524 S N 0.876 116.603 115.700 0.045 0.000 2.554 524 S HA 0.181 4.650 4.470 -0.002 0.000 0.290 524 S C 1.141 175.716 174.600 -0.041 0.000 1.309 524 S CA 0.489 58.678 58.200 -0.019 0.000 1.047 524 S CB 0.712 63.854 63.200 -0.097 0.000 0.828 524 S HN 0.441 nan 8.310 nan 0.000 0.509 525 A N 3.080 125.874 122.820 -0.044 0.000 2.538 525 A HA 0.297 4.616 4.320 -0.002 0.000 0.269 525 A C 0.954 178.503 177.584 -0.058 0.000 1.231 525 A CA -0.207 51.800 52.037 -0.049 0.000 0.948 525 A CB 0.074 19.057 19.000 -0.028 0.000 1.110 525 A HN 0.765 nan 8.150 nan 0.000 0.529 526 D N 0.411 120.754 120.400 -0.095 0.000 2.323 526 D HA 0.253 4.891 4.640 -0.002 0.000 0.209 526 D C 1.574 177.784 176.300 -0.150 0.000 0.973 526 D CA 1.388 55.322 54.000 -0.109 0.000 0.874 526 D CB 0.044 40.765 40.800 -0.132 0.000 0.930 526 D HN 0.579 nan 8.370 nan 0.000 0.521 527 G N 0.340 109.003 108.800 -0.229 0.000 2.564 527 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.273 527 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.273 527 G C -0.454 174.102 174.900 -0.573 0.000 1.242 527 G CA -0.263 44.670 45.100 -0.278 0.000 0.951 527 G HN 0.232 nan 8.290 nan 0.000 0.564 528 F N 0.773 120.752 119.950 0.047 0.000 2.565 528 F HA 0.553 5.079 4.527 -0.001 0.000 0.313 528 F C 0.360 176.219 175.800 0.098 0.000 1.091 528 F CA -0.670 57.364 58.000 0.058 0.000 0.915 528 F CB 2.363 41.460 39.000 0.161 0.000 1.208 528 F HN 0.542 nan 8.300 nan 0.000 0.453 529 N N 2.354 121.224 118.700 0.284 0.000 2.626 529 N HA 0.128 4.867 4.740 -0.002 0.000 0.249 529 N C -0.925 174.724 175.510 0.233 0.000 1.021 529 N CA -0.104 53.071 53.050 0.208 0.000 0.886 529 N CB 0.548 39.113 38.487 0.130 0.000 1.149 529 N HN 0.791 nan 8.380 nan 0.000 0.517 530 D N 2.297 122.823 120.400 0.209 0.000 2.708 530 D HA -0.224 4.415 4.640 -0.002 0.000 0.236 530 D C -0.798 175.587 176.300 0.143 0.000 1.146 530 D CA 0.593 54.681 54.000 0.147 0.000 0.662 530 D CB -0.945 39.907 40.800 0.086 0.000 1.059 530 D HN 0.563 nan 8.370 nan 0.000 0.428 531 W N 0.324 121.607 121.300 -0.029 0.000 2.311 531 W HA 0.539 5.198 4.660 -0.001 0.000 0.310 531 W C -0.081 176.246 176.519 -0.320 0.000 1.274 531 W CA -0.345 56.864 57.345 -0.227 0.000 1.215 531 W CB 0.694 29.943 29.460 -0.353 0.000 1.227 531 W HN 0.218 nan 8.180 nan 0.000 0.523 532 A N 7.606 129.882 122.820 -0.906 0.000 2.923 532 A HA 0.293 4.612 4.320 -0.002 0.000 0.306 532 A C -0.797 176.403 177.584 -0.641 0.000 1.542 532 A CA -0.480 51.200 52.037 -0.596 0.000 1.225 532 A CB -0.924 17.783 19.000 -0.487 0.000 1.147 532 A HN 0.511 nan 8.150 nan 0.000 0.542 533 F N 1.786 121.548 119.950 -0.314 0.000 2.608 533 F HA 0.173 4.698 4.527 -0.002 0.000 0.380 533 F C 0.825 176.525 175.800 -0.167 0.000 1.083 533 F CA 0.618 58.504 58.000 -0.190 0.000 1.266 533 F CB 0.550 39.475 39.000 -0.125 0.000 1.076 533 F HN 0.388 nan 8.300 nan 0.000 0.574 534 M N 3.485 123.083 119.600 -0.003 0.000 2.383 534 M HA 0.362 4.841 4.480 -0.002 0.000 0.325 534 M C -0.886 175.436 176.300 0.036 0.000 1.092 534 M CA -0.206 55.089 55.300 -0.007 0.000 0.961 534 M CB 1.980 34.525 32.600 -0.090 0.000 1.672 534 M HN 0.634 nan 8.290 nan 0.000 0.438 535 T N 1.552 116.150 114.554 0.073 0.000 2.861 535 T HA 0.544 4.893 4.350 -0.002 0.000 0.287 535 T C 0.655 175.464 174.700 0.183 0.000 1.003 535 T CA -0.194 61.940 62.100 0.057 0.000 0.977 535 T CB 0.962 69.843 68.868 0.021 0.000 0.996 535 T HN 0.831 nan 8.240 nan 0.000 0.448 536 T N 0.382 115.084 114.554 0.247 0.000 3.054 536 T HA 0.191 4.540 4.350 -0.002 0.000 0.255 536 T C 1.250 176.265 174.700 0.525 0.000 1.035 536 T CA 0.112 62.455 62.100 0.405 0.000 0.941 536 T CB -0.430 68.643 68.868 0.342 0.000 1.026 536 T HN 0.814 nan 8.240 nan 0.000 0.533 537 H N 1.044 120.197 119.070 0.139 0.000 2.521 537 H HA 0.130 4.685 4.556 -0.002 0.000 0.286 537 H C 1.219 176.669 175.328 0.203 0.000 1.034 537 H CA 0.647 56.737 56.048 0.070 0.000 1.278 537 H CB 0.295 30.014 29.762 -0.072 0.000 1.386 537 H HN 0.348 nan 8.280 nan 0.000 0.567 538 S N 0.242 116.165 115.700 0.372 0.000 2.575 538 S HA -0.027 4.442 4.470 -0.002 0.000 0.237 538 S C 0.013 174.795 174.600 0.303 0.000 0.975 538 S CA -0.465 57.910 58.200 0.291 0.000 0.960 538 S CB 0.026 63.388 63.200 0.269 0.000 0.822 538 S HN 0.371 nan 8.310 nan 0.000 0.472 539 W N 3.208 124.605 121.300 0.162 0.000 2.385 539 W HA -0.055 4.604 4.660 -0.002 0.000 0.336 539 W C -0.037 176.519 176.519 0.062 0.000 1.351 539 W CA 1.002 58.382 57.345 0.057 0.000 1.295 539 W CB 0.039 29.479 29.460 -0.033 0.000 1.239 539 W HN 0.392 nan 8.180 nan 0.000 0.565 540 D N 1.495 121.899 120.400 0.006 0.000 2.911 540 D HA -0.207 4.432 4.640 -0.002 0.000 0.199 540 D C 0.047 176.392 176.300 0.076 0.000 1.041 540 D CA 1.430 55.475 54.000 0.075 0.000 1.013 540 D CB -0.902 40.031 40.800 0.220 0.000 1.093 540 D HN 0.598 nan 8.370 nan 0.000 0.431 541 E N 0.733 120.984 120.200 0.086 0.000 2.371 541 E HA 0.255 4.604 4.350 -0.002 0.000 0.257 541 E C 0.099 176.733 176.600 0.056 0.000 1.134 541 E CA -0.497 55.944 56.400 0.068 0.000 0.919 541 E CB 0.728 30.466 29.700 0.065 0.000 1.025 541 E HN 0.013 nan 8.360 nan 0.000 0.438 542 D N 1.920 122.345 120.400 0.041 0.000 2.295 542 D HA 0.063 4.702 4.640 -0.002 0.000 0.248 542 D C -1.600 174.738 176.300 0.063 0.000 1.154 542 D CA -2.322 51.708 54.000 0.050 0.000 0.857 542 D CB 1.101 41.924 40.800 0.038 0.000 1.117 542 D HN 0.109 nan 8.370 nan 0.000 0.468 543 P HA 0.060 nan 4.420 nan 0.000 0.236 543 P C 0.083 177.537 177.300 0.257 0.000 1.177 543 P CA -0.042 63.229 63.100 0.285 0.000 0.773 543 P CB 0.171 32.053 31.700 0.304 0.000 0.878 544 A N 0.329 123.212 122.820 0.106 0.000 2.488 544 A HA 0.512 4.831 4.320 -0.002 0.000 0.249 544 A C 0.915 178.525 177.584 0.044 0.000 1.083 544 A CA 0.832 52.913 52.037 0.074 0.000 0.768 544 A CB -0.736 18.290 19.000 0.042 0.000 1.017 544 A HN 0.439 nan 8.150 nan 0.000 0.496 545 G N 1.027 109.865 108.800 0.063 0.000 2.302 545 G HA2 0.245 4.204 3.960 -0.002 0.000 0.276 545 G HA3 0.245 4.204 3.960 -0.002 0.000 0.276 545 G C -0.679 174.247 174.900 0.043 0.000 1.316 545 G CA -0.216 44.889 45.100 0.008 0.000 0.988 545 G HN 1.105 nan 8.290 nan 0.000 0.479 546 E N -0.319 119.867 120.200 -0.022 0.000 2.167 546 E HA 0.505 4.854 4.350 -0.002 0.000 0.284 546 E C -0.903 175.686 176.600 -0.018 0.000 1.016 546 E CA -0.764 55.656 56.400 0.033 0.000 0.817 546 E CB 0.597 30.307 29.700 0.018 0.000 1.080 546 E HN 0.434 nan 8.360 nan 0.000 0.397 547 W N 3.339 124.656 121.300 0.028 0.000 2.449 547 W HA 0.467 5.126 4.660 -0.002 0.000 0.331 547 W C -0.862 175.706 176.519 0.082 0.000 1.119 547 W CA -0.480 56.899 57.345 0.057 0.000 1.240 547 W CB 1.640 31.141 29.460 0.069 0.000 1.251 547 W HN 0.214 nan 8.180 nan 0.000 0.576 548 V N 4.467 124.569 119.914 0.313 0.000 2.577 548 V HA 0.369 4.488 4.120 -0.002 0.000 0.303 548 V C -1.060 175.144 176.094 0.184 0.000 1.042 548 V CA -1.055 61.366 62.300 0.202 0.000 0.872 548 V CB 1.451 33.328 31.823 0.089 0.000 0.998 548 V HN 0.327 nan 8.190 nan 0.000 0.423 549 L N 4.576 125.870 121.223 0.119 0.000 2.307 549 L HA 0.664 5.003 4.340 -0.002 0.000 0.284 549 L C -0.215 176.612 176.870 -0.072 0.000 1.023 549 L CA 0.346 55.148 54.840 -0.063 0.000 0.810 549 L CB 1.517 43.353 42.059 -0.372 0.000 1.231 549 L HN 0.713 nan 8.230 nan 0.000 0.423 550 E N 6.043 126.196 120.200 -0.078 0.000 2.199 550 E HA 0.537 4.886 4.350 -0.002 0.000 0.265 550 E C -1.241 175.303 176.600 -0.093 0.000 0.882 550 E CA -0.366 56.000 56.400 -0.056 0.000 0.759 550 E CB 2.236 31.926 29.700 -0.017 0.000 1.148 550 E HN 0.512 nan 8.360 nan 0.000 0.412 551 I N 3.313 123.818 120.570 -0.107 0.000 2.466 551 I HA 0.265 4.434 4.170 -0.002 0.000 0.289 551 I C -0.377 175.675 176.117 -0.109 0.000 1.026 551 I CA -0.587 60.625 61.300 -0.148 0.000 1.078 551 I CB 1.569 39.460 38.000 -0.183 0.000 1.249 551 I HN 0.523 nan 8.210 nan 0.000 0.429 552 E N 4.744 124.875 120.200 -0.115 0.000 2.356 552 E HA 0.341 4.690 4.350 -0.002 0.000 0.275 552 E C -1.432 175.107 176.600 -0.101 0.000 0.904 552 E CA -0.991 55.360 56.400 -0.081 0.000 0.757 552 E CB 2.312 31.983 29.700 -0.048 0.000 1.232 552 E HN 0.399 nan 8.360 nan 0.000 0.442 553 N N 1.579 120.254 118.700 -0.042 0.000 2.406 553 N HA 0.026 4.765 4.740 -0.002 0.000 0.251 553 N C 0.522 176.027 175.510 -0.009 0.000 1.069 553 N CA 0.019 53.070 53.050 0.001 0.000 0.947 553 N CB 1.218 39.778 38.487 0.121 0.000 1.111 553 N HN 0.621 nan 8.380 nan 0.000 0.497 554 T N -0.224 114.310 114.554 -0.033 0.000 3.160 554 T HA 0.044 4.393 4.350 -0.002 0.000 0.257 554 T C 0.855 175.538 174.700 -0.028 0.000 1.147 554 T CA -0.044 62.033 62.100 -0.038 0.000 1.064 554 T CB -0.115 68.718 68.868 -0.059 0.000 0.949 554 T HN 0.300 nan 8.240 nan 0.000 0.526 555 S N -0.071 115.624 115.700 -0.008 0.000 2.687 555 S HA 0.320 4.789 4.470 -0.002 0.000 0.283 555 S C 0.928 175.534 174.600 0.010 0.000 1.170 555 S CA -0.731 57.467 58.200 -0.003 0.000 1.008 555 S CB 1.192 64.395 63.200 0.005 0.000 1.026 555 S HN 0.205 nan 8.310 nan 0.000 0.541 556 E N 1.040 121.245 120.200 0.007 0.000 2.442 556 E HA 0.206 4.555 4.350 -0.002 0.000 0.195 556 E C 0.815 177.427 176.600 0.021 0.000 1.030 556 E CA 0.139 56.546 56.400 0.012 0.000 0.869 556 E CB -0.332 29.372 29.700 0.007 0.000 0.857 556 E HN 0.629 nan 8.360 nan 0.000 0.505 557 A N 2.497 125.331 122.820 0.024 0.000 2.492 557 A HA 0.015 4.334 4.320 -0.002 0.000 0.236 557 A C 0.368 177.974 177.584 0.035 0.000 1.078 557 A CA -0.147 51.907 52.037 0.028 0.000 0.773 557 A CB -0.268 18.746 19.000 0.024 0.000 1.023 557 A HN 0.251 nan 8.150 nan 0.000 0.504 558 N N 1.958 120.684 118.700 0.044 0.000 3.124 558 N HA 0.113 4.852 4.740 -0.002 0.000 0.284 558 N C -0.538 175.027 175.510 0.091 0.000 1.209 558 N CA -0.409 52.684 53.050 0.071 0.000 1.149 558 N CB -0.041 38.492 38.487 0.077 0.000 1.434 558 N HN 0.492 nan 8.380 nan 0.000 0.529 559 N N 0.971 119.663 118.700 -0.014 0.000 2.413 559 N HA 0.391 5.130 4.740 -0.002 0.000 0.266 559 N C -0.599 174.760 175.510 -0.251 0.000 1.238 559 N CA -0.179 52.675 53.050 -0.328 0.000 0.972 559 N CB 0.509 38.768 38.487 -0.381 0.000 1.210 559 N HN 0.563 nan 8.380 nan 0.000 0.547 560 Y N -4.236 115.708 120.300 -0.593 0.000 2.620 560 Y HA 0.676 5.224 4.550 -0.003 0.000 0.331 560 Y C -0.233 175.415 175.900 -0.420 0.000 1.173 560 Y CA -1.286 56.610 58.100 -0.339 0.000 1.076 560 Y CB 0.988 39.344 38.460 -0.173 0.000 1.336 560 Y HN 0.706 nan 8.280 nan 0.000 0.459 561 G N 0.004 108.874 108.800 0.116 0.000 2.322 561 G HA2 0.533 4.492 3.960 -0.002 0.000 0.295 561 G HA3 0.533 4.492 3.960 -0.002 0.000 0.295 561 G C -1.921 173.119 174.900 0.233 0.000 1.369 561 G CA -0.707 44.522 45.100 0.215 0.000 0.821 561 G HN 0.766 nan 8.290 nan 0.000 0.536 562 T N 0.147 114.819 114.554 0.197 0.000 2.916 562 T HA 0.524 4.873 4.350 -0.002 0.000 0.298 562 T C -1.137 173.641 174.700 0.130 0.000 1.031 562 T CA -0.440 61.746 62.100 0.144 0.000 0.993 562 T CB 1.889 70.825 68.868 0.112 0.000 1.045 562 T HN 0.795 nan 8.240 nan 0.000 0.454 563 L N 3.787 125.071 121.223 0.102 0.000 2.260 563 L HA 0.501 4.840 4.340 -0.002 0.000 0.289 563 L C 1.299 178.227 176.870 0.096 0.000 1.057 563 L CA 0.266 55.160 54.840 0.090 0.000 0.811 563 L CB 0.753 42.843 42.059 0.052 0.000 1.184 563 L HN 0.905 nan 8.230 nan 0.000 0.429 564 T N 0.994 115.611 114.554 0.106 0.000 3.022 564 T HA 0.253 4.602 4.350 -0.002 0.000 0.250 564 T C 0.565 175.326 174.700 0.101 0.000 1.060 564 T CA -0.053 62.105 62.100 0.095 0.000 1.013 564 T CB 0.002 68.923 68.868 0.088 0.000 0.982 564 T HN 0.498 nan 8.240 nan 0.000 0.508 565 K N 0.012 120.489 120.400 0.127 0.000 2.557 565 K HA 0.508 4.827 4.320 -0.002 0.000 0.257 565 K C -2.487 174.250 176.600 0.228 0.000 0.933 565 K CA -0.962 55.410 56.287 0.142 0.000 0.820 565 K CB 1.986 34.554 32.500 0.112 0.000 1.330 565 K HN 0.033 nan 8.250 nan 0.000 0.432 566 F N 3.042 122.999 119.950 0.012 0.000 2.941 566 F HA 0.403 4.929 4.527 -0.002 0.000 0.359 566 F C -1.576 174.203 175.800 -0.035 0.000 1.231 566 F CA -0.384 57.614 58.000 -0.005 0.000 1.089 566 F CB 1.475 40.470 39.000 -0.009 0.000 1.407 566 F HN 0.342 nan 8.300 nan 0.000 0.538 567 T N 7.083 121.679 114.554 0.069 0.000 2.779 567 T HA 0.499 4.848 4.350 -0.002 0.000 0.280 567 T C -0.945 173.607 174.700 -0.247 0.000 0.987 567 T CA -0.433 61.550 62.100 -0.195 0.000 0.966 567 T CB 1.403 70.216 68.868 -0.092 0.000 0.933 567 T HN 0.521 nan 8.240 nan 0.000 0.442 568 L N 5.419 126.349 121.223 -0.488 0.000 2.264 568 L HA 0.601 4.940 4.340 -0.002 0.000 0.289 568 L C -0.879 175.776 176.870 -0.358 0.000 1.044 568 L CA -0.285 54.293 54.840 -0.436 0.000 0.807 568 L CB 0.810 42.462 42.059 -0.678 0.000 1.192 568 L HN 0.420 nan 8.230 nan 0.000 0.425 569 V N 6.903 126.647 119.914 -0.284 0.000 2.357 569 V HA 0.414 4.533 4.120 -0.002 0.000 0.284 569 V C -0.083 175.816 176.094 -0.325 0.000 1.018 569 V CA -0.547 61.564 62.300 -0.316 0.000 0.841 569 V CB 1.385 33.044 31.823 -0.274 0.000 0.991 569 V HN 0.570 nan 8.190 nan 0.000 0.437 570 L N 5.585 126.585 121.223 -0.373 0.000 2.307 570 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 570 L C -1.050 175.636 176.870 -0.308 0.000 1.023 570 L CA -0.572 54.111 54.840 -0.263 0.000 0.810 570 L CB 1.178 43.104 42.059 -0.221 0.000 1.231 570 L HN 0.486 nan 8.230 nan 0.000 0.423 571 Y N 1.260 121.509 120.300 -0.085 0.000 2.409 571 Y HA 0.813 5.362 4.550 -0.002 0.000 0.339 571 Y C 0.702 176.531 175.900 -0.119 0.000 1.033 571 Y CA -0.246 57.814 58.100 -0.066 0.000 1.094 571 Y CB 2.338 40.792 38.460 -0.010 0.000 1.210 571 Y HN 0.707 nan 8.280 nan 0.000 0.456 572 G N 0.322 109.157 108.800 0.059 0.000 2.323 572 G HA2 0.451 4.410 3.960 -0.002 0.000 0.291 572 G HA3 0.451 4.410 3.960 -0.002 0.000 0.291 572 G C -1.265 173.633 174.900 -0.003 0.000 1.278 572 G CA -0.505 44.568 45.100 -0.045 0.000 0.860 572 G HN 0.660 nan 8.290 nan 0.000 0.504 573 T N -2.222 112.324 114.554 -0.012 0.000 2.916 573 T HA 0.911 5.260 4.350 -0.002 0.000 0.292 573 T C -0.081 174.635 174.700 0.027 0.000 1.064 573 T CA 0.127 62.233 62.100 0.011 0.000 1.011 573 T CB 1.812 70.678 68.868 -0.004 0.000 1.152 573 T HN 2.094 nan 8.240 nan 0.000 0.510 574 A N 1.671 124.509 122.820 0.029 0.000 2.354 574 A HA 0.923 5.241 4.320 -0.002 0.000 0.321 574 A C -2.117 175.461 177.584 -0.009 0.000 1.125 574 A CA -1.643 50.412 52.037 0.030 0.000 0.799 574 A CB -0.078 18.943 19.000 0.035 0.000 1.293 574 A HN 0.875 nan 8.150 nan 0.000 0.452 575 P HA 0.000 nan 4.420 nan 0.000 0.216 575 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 575 P CB 0.000 31.674 31.700 -0.043 0.000 0.726