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 1gp2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLV SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 E N 2.037 122.235 120.200 -0.004 0.000 2.301 3 E HA -0.185 4.165 4.350 -0.001 0.000 0.202 3 E C 1.598 178.195 176.600 -0.005 0.000 1.017 3 E CA 1.337 57.734 56.400 -0.004 0.000 0.831 3 E CB -0.233 29.465 29.700 -0.005 0.000 0.742 3 E HN 0.361 nan 8.360 nan 0.000 0.491 4 L N 0.727 121.948 121.223 -0.004 0.000 2.291 4 L HA -0.099 4.240 4.340 -0.001 0.000 0.214 4 L C 1.222 178.090 176.870 -0.005 0.000 1.120 4 L CA 1.676 56.513 54.840 -0.004 0.000 0.799 4 L CB -0.060 41.997 42.059 -0.003 0.000 0.925 4 L HN 0.012 nan 8.230 nan 0.000 0.446 5 D N -1.064 119.333 120.400 -0.004 0.000 2.137 5 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 5 D C 1.974 178.271 176.300 -0.006 0.000 0.970 5 D CA 0.884 54.882 54.000 -0.005 0.000 0.837 5 D CB 0.095 40.893 40.800 -0.004 0.000 0.981 5 D HN 0.338 nan 8.370 nan 0.000 0.475 6 Q N 1.012 120.809 119.800 -0.006 0.000 2.045 6 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 6 Q C 2.525 178.520 176.000 -0.008 0.000 0.991 6 Q CA 0.956 56.755 55.803 -0.007 0.000 0.851 6 Q CB -0.691 28.043 28.738 -0.007 0.000 0.911 6 Q HN 0.346 nan 8.270 nan 0.000 0.418 7 L N -0.444 120.775 121.223 -0.008 0.000 1.994 7 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 7 L C 2.507 179.372 176.870 -0.009 0.000 1.071 7 L CA 1.511 56.346 54.840 -0.009 0.000 0.745 7 L CB -0.464 41.590 42.059 -0.008 0.000 0.892 7 L HN 0.129 nan 8.230 nan 0.000 0.431 8 R N -0.314 120.182 120.500 -0.008 0.000 2.080 8 R HA -0.232 4.108 4.340 -0.001 0.000 0.236 8 R C 2.461 178.756 176.300 -0.008 0.000 1.137 8 R CA 1.960 58.056 56.100 -0.007 0.000 0.943 8 R CB -0.382 29.914 30.300 -0.006 0.000 0.846 8 R HN 0.409 nan 8.270 nan 0.000 0.431 9 Q N 0.661 120.456 119.800 -0.008 0.000 2.020 9 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 9 Q C 1.911 177.905 176.000 -0.010 0.000 0.982 9 Q CA 1.635 57.433 55.803 -0.008 0.000 0.838 9 Q CB -0.014 28.719 28.738 -0.007 0.000 0.899 9 Q HN 0.366 nan 8.270 nan 0.000 0.423 10 E N -0.377 119.817 120.200 -0.011 0.000 2.097 10 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 10 E C 1.833 178.424 176.600 -0.015 0.000 1.000 10 E CA 1.133 57.525 56.400 -0.013 0.000 0.804 10 E CB -0.107 29.585 29.700 -0.012 0.000 0.740 10 E HN 0.499 nan 8.360 nan 0.000 0.454 11 A N 1.060 123.871 122.820 -0.015 0.000 1.873 11 A HA -0.229 4.090 4.320 -0.001 0.000 0.215 11 A C 2.027 179.600 177.584 -0.018 0.000 1.186 11 A CA 1.551 53.577 52.037 -0.018 0.000 0.616 11 A CB -0.523 18.468 19.000 -0.016 0.000 0.823 11 A HN 0.284 nan 8.150 nan 0.000 0.442 12 E N -0.281 119.910 120.200 -0.014 0.000 2.033 12 E HA -0.304 4.045 4.350 -0.001 0.000 0.199 12 E C 2.238 178.828 176.600 -0.015 0.000 1.011 12 E CA 1.881 58.273 56.400 -0.014 0.000 0.815 12 E CB -0.193 29.501 29.700 -0.010 0.000 0.755 12 E HN 0.766 nan 8.360 nan 0.000 0.451 13 Q N 0.125 119.916 119.800 -0.015 0.000 2.124 13 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 13 Q C 2.475 178.464 176.000 -0.020 0.000 0.977 13 Q CA 1.020 56.814 55.803 -0.016 0.000 0.850 13 Q CB -0.109 28.620 28.738 -0.014 0.000 0.901 13 Q HN 0.342 nan 8.270 nan 0.000 0.429 14 L N 0.863 122.072 121.223 -0.022 0.000 2.081 14 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 14 L C 2.272 179.122 176.870 -0.034 0.000 1.080 14 L CA 1.390 56.213 54.840 -0.028 0.000 0.754 14 L CB -0.239 41.801 42.059 -0.030 0.000 0.893 14 L HN 0.198 nan 8.230 nan 0.000 0.433 15 K N -0.586 119.795 120.400 -0.032 0.000 2.001 15 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 15 K C 1.856 178.437 176.600 -0.032 0.000 1.048 15 K CA 1.246 57.511 56.287 -0.036 0.000 0.932 15 K CB -0.426 32.056 32.500 -0.030 0.000 0.715 15 K HN 0.361 nan 8.250 nan 0.000 0.437 16 N N 1.709 120.394 118.700 -0.024 0.000 2.060 16 N HA -0.222 4.518 4.740 -0.001 0.000 0.195 16 N C 1.930 177.426 175.510 -0.022 0.000 1.028 16 N CA 1.593 54.631 53.050 -0.020 0.000 0.861 16 N CB -0.280 38.198 38.487 -0.016 0.000 1.029 16 N HN 0.349 nan 8.380 nan 0.000 0.428 17 Q N 0.418 120.204 119.800 -0.024 0.000 2.084 17 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 17 Q C 2.278 178.261 176.000 -0.029 0.000 0.978 17 Q CA 0.994 56.782 55.803 -0.024 0.000 0.844 17 Q CB -0.106 28.618 28.738 -0.023 0.000 0.898 17 Q HN 0.447 nan 8.270 nan 0.000 0.426 18 I N 0.508 121.055 120.570 -0.038 0.000 2.226 18 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 18 I C 2.666 178.759 176.117 -0.041 0.000 1.100 18 I CA 1.269 62.539 61.300 -0.049 0.000 1.374 18 I CB -0.488 37.471 38.000 -0.070 0.000 1.057 18 I HN 0.223 nan 8.210 nan 0.000 0.413 19 R N 1.519 121.999 120.500 -0.034 0.000 2.075 19 R HA -0.209 4.130 4.340 -0.001 0.000 0.230 19 R C 1.838 178.127 176.300 -0.018 0.000 1.140 19 R CA 2.382 58.467 56.100 -0.025 0.000 0.928 19 R CB -0.473 29.815 30.300 -0.021 0.000 0.834 19 R HN 0.279 nan 8.270 nan 0.000 0.429 20 D N 0.797 121.187 120.400 -0.017 0.000 2.123 20 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 20 D C 1.913 178.205 176.300 -0.014 0.000 0.992 20 D CA 1.579 55.570 54.000 -0.014 0.000 0.833 20 D CB -0.418 40.374 40.800 -0.014 0.000 0.954 20 D HN 0.476 nan 8.370 nan 0.000 0.455 21 A N 1.402 124.212 122.820 -0.016 0.000 1.917 21 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 21 A C 2.225 179.802 177.584 -0.011 0.000 1.182 21 A CA 1.483 53.511 52.037 -0.015 0.000 0.633 21 A CB -0.483 18.505 19.000 -0.020 0.000 0.819 21 A HN 0.135 nan 8.150 nan 0.000 0.448 22 R N -0.602 119.891 120.500 -0.012 0.000 2.070 22 R HA -0.085 4.254 4.340 -0.001 0.000 0.233 22 R C 2.313 178.611 176.300 -0.004 0.000 1.137 22 R CA 1.446 57.544 56.100 -0.004 0.000 0.945 22 R CB -0.345 29.953 30.300 -0.002 0.000 0.845 22 R HN 0.431 nan 8.270 nan 0.000 0.430 23 K N 0.442 120.837 120.400 -0.007 0.000 2.074 23 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 23 K C 2.133 178.728 176.600 -0.009 0.000 1.048 23 K CA 1.530 57.811 56.287 -0.009 0.000 0.926 23 K CB -0.221 32.273 32.500 -0.009 0.000 0.713 23 K HN 0.169 nan 8.250 nan 0.000 0.444 24 A N 1.041 123.856 122.820 -0.008 0.000 1.865 24 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 24 A C 2.454 180.034 177.584 -0.007 0.000 1.191 24 A CA 1.889 53.922 52.037 -0.008 0.000 0.623 24 A CB -0.990 18.005 19.000 -0.008 0.000 0.826 24 A HN 0.497 nan 8.150 nan 0.000 0.444 25 C N -0.277 119.020 119.300 -0.005 0.000 2.449 25 C HA 0.311 4.770 4.460 -0.001 0.000 0.283 25 C C 2.152 177.137 174.990 -0.007 0.000 1.453 25 C CA -0.160 58.856 59.018 -0.004 0.000 1.779 25 C CB -1.778 25.963 27.740 0.002 0.000 1.779 25 C HN 0.622 nan 8.230 nan 0.000 0.546 26 A N 1.952 124.766 122.820 -0.010 0.000 2.958 26 A HA 0.074 4.393 4.320 -0.001 0.000 0.247 26 A C 1.617 179.190 177.584 -0.018 0.000 1.679 26 A CA 0.525 52.553 52.037 -0.016 0.000 1.345 26 A CB -0.554 18.436 19.000 -0.017 0.000 1.013 26 A HN 0.735 nan 8.150 nan 0.000 0.641 27 D N 0.050 120.440 120.400 -0.016 0.000 2.312 27 D HA 0.198 4.837 4.640 -0.001 0.000 0.211 27 D C 0.576 176.865 176.300 -0.019 0.000 0.964 27 D CA 1.235 55.226 54.000 -0.015 0.000 0.877 27 D CB 0.117 40.910 40.800 -0.012 0.000 0.924 27 D HN 0.477 nan 8.370 nan 0.000 0.515 28 A N -0.398 122.407 122.820 -0.024 0.000 2.515 28 A HA 0.613 4.932 4.320 -0.001 0.000 0.299 28 A C -0.919 176.641 177.584 -0.039 0.000 1.179 28 A CA -0.264 51.756 52.037 -0.028 0.000 0.656 28 A CB 1.141 20.126 19.000 -0.025 0.000 1.306 28 A HN 0.207 nan 8.150 nan 0.000 0.459 29 T N -1.568 112.960 114.554 -0.044 0.000 2.841 29 T HA 0.480 4.829 4.350 -0.001 0.000 0.283 29 T C 0.747 175.410 174.700 -0.063 0.000 1.000 29 T CA -0.124 61.939 62.100 -0.060 0.000 0.977 29 T CB 1.254 70.083 68.868 -0.064 0.000 0.979 29 T HN 1.611 nan 8.240 nan 0.000 0.446 30 L N 3.110 124.284 121.223 -0.082 0.000 2.081 30 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 30 L C 2.510 179.341 176.870 -0.064 0.000 1.080 30 L CA 2.811 57.603 54.840 -0.080 0.000 0.754 30 L CB -1.199 40.793 42.059 -0.112 0.000 0.893 30 L HN 0.927 nan 8.230 nan 0.000 0.433 31 S N -1.239 114.415 115.700 -0.076 0.000 2.348 31 S HA -0.263 4.206 4.470 -0.001 0.000 0.221 31 S C 1.899 176.478 174.600 -0.035 0.000 1.033 31 S CA 1.227 59.392 58.200 -0.058 0.000 1.010 31 S CB -0.830 62.325 63.200 -0.076 0.000 0.891 31 S HN 0.652 nan 8.310 nan 0.000 0.442 32 Q N 1.138 120.916 119.800 -0.037 0.000 2.045 32 Q HA -0.103 4.236 4.340 -0.001 0.000 0.206 32 Q C 2.350 178.339 176.000 -0.018 0.000 0.991 32 Q CA 1.840 57.628 55.803 -0.025 0.000 0.851 32 Q CB -0.707 28.015 28.738 -0.026 0.000 0.911 32 Q HN 0.864 nan 8.270 nan 0.000 0.418 33 I N -1.042 119.515 120.570 -0.021 0.000 3.083 33 I HA -0.135 4.034 4.170 -0.001 0.000 0.273 33 I C 1.589 177.702 176.117 -0.007 0.000 1.297 33 I CA 1.627 62.919 61.300 -0.015 0.000 1.452 33 I CB -0.153 37.836 38.000 -0.019 0.000 1.078 33 I HN 0.112 nan 8.210 nan 0.000 0.484 34 T N -3.227 111.323 114.554 -0.006 0.000 3.018 34 T HA 0.115 4.465 4.350 -0.001 0.000 0.246 34 T C 1.660 176.368 174.700 0.012 0.000 1.026 34 T CA 0.537 62.641 62.100 0.007 0.000 1.081 34 T CB -0.685 68.191 68.868 0.013 0.000 0.970 34 T HN 0.315 nan 8.240 nan 0.000 0.475 35 N N 2.851 121.554 118.700 0.005 0.000 2.228 35 N HA -0.234 4.505 4.740 -0.001 0.000 0.199 35 N C 1.209 176.726 175.510 0.012 0.000 0.985 35 N CA 2.160 55.214 53.050 0.007 0.000 0.909 35 N CB -0.690 37.797 38.487 0.000 0.000 1.020 35 N HN 0.718 nan 8.380 nan 0.000 0.472 36 N N -1.146 117.561 118.700 0.011 0.000 2.392 36 N HA 0.177 4.916 4.740 -0.001 0.000 0.177 36 N C 0.010 175.531 175.510 0.017 0.000 1.066 36 N CA -0.240 52.817 53.050 0.012 0.000 0.895 36 N CB 0.346 38.839 38.487 0.009 0.000 0.988 36 N HN 0.212 nan 8.380 nan 0.000 0.457 37 I N 1.525 122.108 120.570 0.022 0.000 3.094 37 I HA -0.128 4.041 4.170 -0.001 0.000 0.291 37 I C 0.247 176.381 176.117 0.029 0.000 1.250 37 I CA 0.436 61.753 61.300 0.028 0.000 1.401 37 I CB 0.230 38.253 38.000 0.038 0.000 1.343 37 I HN 0.074 nan 8.210 nan 0.000 0.599 38 D N 5.760 126.178 120.400 0.029 0.000 2.312 38 D HA 0.204 4.843 4.640 -0.001 0.000 0.252 38 D C -2.018 174.303 176.300 0.035 0.000 1.150 38 D CA -0.899 53.117 54.000 0.027 0.000 0.870 38 D CB 0.672 41.486 40.800 0.024 0.000 1.153 38 D HN 0.283 nan 8.370 nan 0.000 0.457 39 P HA 0.030 nan 4.420 nan 0.000 0.275 39 P C 1.043 178.366 177.300 0.039 0.000 1.228 39 P CA -0.485 62.640 63.100 0.042 0.000 0.786 39 P CB 1.317 33.039 31.700 0.037 0.000 0.927 40 V N 1.398 121.341 119.914 0.048 0.000 2.794 40 V HA -0.187 3.933 4.120 -0.001 0.000 0.260 40 V C 1.919 178.028 176.094 0.025 0.000 1.103 40 V CA 2.438 64.763 62.300 0.042 0.000 1.125 40 V CB -1.815 30.040 31.823 0.053 0.000 0.702 40 V HN 1.111 nan 8.190 nan 0.000 0.494 41 G N 0.183 108.995 108.800 0.020 0.000 2.652 41 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.278 41 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.278 41 G C 0.135 175.032 174.900 -0.005 0.000 1.263 41 G CA 0.259 45.363 45.100 0.007 0.000 0.966 41 G HN 0.501 nan 8.290 nan 0.000 0.544 42 R N -0.420 120.075 120.500 -0.009 0.000 2.879 42 R HA 0.392 4.731 4.340 -0.001 0.000 0.291 42 R C -0.889 175.405 176.300 -0.011 0.000 1.246 42 R CA -0.778 55.309 56.100 -0.023 0.000 1.083 42 R CB 0.954 31.230 30.300 -0.039 0.000 1.274 42 R HN 0.444 nan 8.270 nan 0.000 0.393 43 I N 2.671 123.238 120.570 -0.004 0.000 2.577 43 I HA 0.283 4.452 4.170 -0.001 0.000 0.305 43 I C 0.542 176.665 176.117 0.009 0.000 0.986 43 I CA -0.723 60.582 61.300 0.007 0.000 1.189 43 I CB 1.680 39.691 38.000 0.018 0.000 1.355 43 I HN 0.583 nan 8.210 nan 0.000 0.476 44 Q N 4.306 124.119 119.800 0.021 0.000 2.297 44 Q HA 0.815 5.154 4.340 -0.001 0.000 0.268 44 Q C -1.440 174.600 176.000 0.066 0.000 1.045 44 Q CA -0.827 54.997 55.803 0.036 0.000 0.861 44 Q CB 2.985 31.741 28.738 0.030 0.000 1.344 44 Q HN 0.573 nan 8.270 nan 0.000 0.452 45 M N 1.108 120.775 119.600 0.111 0.000 2.572 45 M HA 0.559 5.038 4.480 -0.001 0.000 0.299 45 M C -0.953 175.475 176.300 0.213 0.000 1.205 45 M CA -0.653 54.754 55.300 0.179 0.000 0.876 45 M CB 3.004 35.757 32.600 0.255 0.000 1.728 45 M HN 0.705 nan 8.290 nan 0.000 0.458 46 R N -0.247 120.334 120.500 0.136 0.000 2.795 46 R HA 0.535 4.874 4.340 -0.001 0.000 0.275 46 R C -1.111 175.062 176.300 -0.212 0.000 0.981 46 R CA -0.592 55.496 56.100 -0.020 0.000 0.917 46 R CB 2.465 32.738 30.300 -0.045 0.000 1.202 46 R HN 0.633 nan 8.270 nan 0.000 0.469 47 T N 2.654 116.885 114.554 -0.539 0.000 2.799 47 T HA 0.096 4.446 4.350 -0.001 0.000 0.296 47 T C 0.917 175.391 174.700 -0.376 0.000 0.947 47 T CA 0.005 61.653 62.100 -0.752 0.000 1.141 47 T CB 0.881 69.197 68.868 -0.920 0.000 0.891 47 T HN 0.370 nan 8.240 nan 0.000 0.533 48 R N 1.584 121.924 120.500 -0.267 0.000 2.265 48 R HA 0.344 4.684 4.340 -0.001 0.000 0.194 48 R C 0.624 176.847 176.300 -0.128 0.000 0.931 48 R CA 0.449 56.465 56.100 -0.140 0.000 1.032 48 R CB 0.396 30.666 30.300 -0.051 0.000 0.980 48 R HN 0.426 nan 8.270 nan 0.000 0.497 49 R N -1.781 118.614 120.500 -0.174 0.000 2.680 49 R HA 0.435 4.774 4.340 -0.001 0.000 0.269 49 R C -1.581 174.586 176.300 -0.220 0.000 1.026 49 R CA -0.391 55.622 56.100 -0.145 0.000 0.889 49 R CB 2.334 32.603 30.300 -0.050 0.000 1.241 49 R HN -0.101 nan 8.270 nan 0.000 0.463 50 T N 2.989 117.412 114.554 -0.218 0.000 2.937 50 T HA 0.424 4.773 4.350 -0.001 0.000 0.297 50 T C -1.020 173.525 174.700 -0.258 0.000 0.991 50 T CA -0.654 61.290 62.100 -0.260 0.000 0.990 50 T CB 0.767 69.433 68.868 -0.338 0.000 0.991 50 T HN 0.217 nan 8.240 nan 0.000 0.440 51 L N 4.312 125.319 121.223 -0.360 0.000 2.257 51 L HA 0.636 4.975 4.340 -0.001 0.000 0.290 51 L C 0.384 177.111 176.870 -0.239 0.000 1.044 51 L CA -0.951 53.494 54.840 -0.658 0.000 0.810 51 L CB 0.584 41.582 42.059 -1.768 0.000 1.193 51 L HN 0.570 nan 8.230 nan 0.000 0.425 52 R N 1.606 122.209 120.500 0.172 0.000 2.514 52 R HA 0.850 5.189 4.340 -0.001 0.000 0.301 52 R C 0.372 177.013 176.300 0.568 0.000 0.962 52 R CA -0.242 56.150 56.100 0.486 0.000 0.882 52 R CB 1.684 32.210 30.300 0.377 0.000 1.143 52 R HN 0.633 nan 8.270 nan 0.000 0.452 53 G N 0.626 109.687 108.800 0.434 0.000 4.080 53 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.219 53 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.219 53 G C -0.640 174.249 174.900 -0.019 0.000 0.843 53 G CA -0.474 44.716 45.100 0.150 0.000 0.856 53 G HN 0.567 nan 8.290 nan 0.000 0.616 54 H N 0.812 119.990 119.070 0.179 0.000 2.487 54 H HA 0.544 5.099 4.556 -0.001 0.000 0.333 54 H C 1.265 176.566 175.328 -0.044 0.000 1.114 54 H CA 0.066 56.146 56.048 0.053 0.000 1.310 54 H CB 1.941 31.752 29.762 0.081 0.000 1.462 54 H HN 0.073 nan 8.280 nan 0.000 0.516 55 L N 1.387 122.650 121.223 0.067 0.000 2.121 55 L HA 0.189 4.528 4.340 -0.001 0.000 0.200 55 L C 1.553 178.379 176.870 -0.074 0.000 1.077 55 L CA 0.498 55.321 54.840 -0.028 0.000 0.766 55 L CB -0.359 41.677 42.059 -0.038 0.000 0.931 55 L HN 0.470 nan 8.230 nan 0.000 0.452 56 A N 0.392 123.168 122.820 -0.074 0.000 2.251 56 A HA 0.252 4.571 4.320 -0.001 0.000 0.278 56 A C 0.093 177.580 177.584 -0.162 0.000 1.206 56 A CA -0.336 51.623 52.037 -0.129 0.000 0.822 56 A CB 0.069 18.981 19.000 -0.145 0.000 1.187 56 A HN 0.136 nan 8.150 nan 0.000 0.504 57 K N -0.462 119.799 120.400 -0.231 0.000 2.319 57 K HA 0.320 4.639 4.320 -0.001 0.000 0.265 57 K C -0.871 175.562 176.600 -0.278 0.000 1.000 57 K CA 0.554 56.649 56.287 -0.321 0.000 0.943 57 K CB 0.331 32.397 32.500 -0.724 0.000 0.950 57 K HN 0.466 nan 8.250 nan 0.000 0.485 58 I N 2.383 122.807 120.570 -0.244 0.000 2.359 58 I HA 0.110 4.279 4.170 -0.001 0.000 0.294 58 I C -0.053 175.951 176.117 -0.189 0.000 0.987 58 I CA -0.386 60.785 61.300 -0.216 0.000 1.225 58 I CB 0.908 38.787 38.000 -0.202 0.000 1.366 58 I HN 0.650 nan 8.210 nan 0.000 0.466 59 Y N 4.277 124.576 120.300 -0.001 0.000 2.445 59 Y HA 0.590 5.139 4.550 -0.001 0.000 0.247 59 Y C 0.731 176.650 175.900 0.031 0.000 1.129 59 Y CA -0.146 57.996 58.100 0.070 0.000 1.251 59 Y CB 0.829 39.328 38.460 0.064 0.000 1.176 59 Y HN 0.629 nan 8.280 nan 0.000 0.522 60 A N 0.675 123.567 122.820 0.119 0.000 2.590 60 A HA 0.733 5.052 4.320 -0.001 0.000 0.294 60 A C -1.435 176.189 177.584 0.067 0.000 1.046 60 A CA -0.698 51.391 52.037 0.087 0.000 0.684 60 A CB 0.882 19.939 19.000 0.096 0.000 1.279 60 A HN 0.132 nan 8.150 nan 0.000 0.415 61 M N 0.662 120.309 119.600 0.078 0.000 2.520 61 M HA 0.771 5.251 4.480 -0.001 0.000 0.283 61 M C -1.004 175.405 176.300 0.181 0.000 1.237 61 M CA -0.196 55.154 55.300 0.083 0.000 0.885 61 M CB 1.768 34.360 32.600 -0.014 0.000 1.727 61 M HN 0.810 nan 8.290 nan 0.000 0.468 62 H N 0.444 119.551 119.070 0.061 0.000 3.083 62 H HA 0.345 4.900 4.556 -0.001 0.000 0.339 62 H C -1.913 173.593 175.328 0.296 0.000 1.020 62 H CA -0.552 55.604 56.048 0.180 0.000 1.360 62 H CB 1.207 31.113 29.762 0.240 0.000 1.811 62 H HN 0.923 nan 8.280 nan 0.000 0.493 63 W N 2.983 124.249 121.300 -0.057 0.000 2.181 63 W HA 0.268 4.927 4.660 -0.001 0.000 0.335 63 W C 1.023 177.416 176.519 -0.210 0.000 1.310 63 W CA -0.075 57.237 57.345 -0.054 0.000 1.226 63 W CB 0.732 30.158 29.460 -0.056 0.000 1.155 63 W HN 0.634 nan 8.180 nan 0.000 0.565 64 G N 0.560 109.456 108.800 0.160 0.000 2.420 64 G HA2 0.251 4.210 3.960 -0.001 0.000 0.284 64 G HA3 0.251 4.210 3.960 -0.001 0.000 0.284 64 G C 0.942 175.721 174.900 -0.202 0.000 1.177 64 G CA -0.094 44.778 45.100 -0.380 0.000 0.841 64 G HN 0.612 nan 8.290 nan 0.000 0.527 65 T N -0.598 113.821 114.554 -0.226 0.000 2.802 65 T HA -0.246 4.104 4.350 -0.001 0.000 0.269 65 T C 1.535 176.161 174.700 -0.123 0.000 1.062 65 T CA 1.851 63.871 62.100 -0.133 0.000 1.133 65 T CB -0.220 68.587 68.868 -0.102 0.000 0.852 65 T HN 0.669 nan 8.240 nan 0.000 0.485 66 D N 0.815 121.130 120.400 -0.141 0.000 2.378 66 D HA -0.009 4.630 4.640 -0.001 0.000 0.227 66 D C 0.839 177.072 176.300 -0.112 0.000 1.012 66 D CA 0.683 54.619 54.000 -0.106 0.000 0.905 66 D CB -0.413 40.326 40.800 -0.101 0.000 0.895 66 D HN 0.414 nan 8.370 nan 0.000 0.532 67 S N -0.547 115.067 115.700 -0.143 0.000 3.011 67 S HA -0.279 4.190 4.470 -0.001 0.000 0.278 67 S C 1.038 175.496 174.600 -0.238 0.000 1.300 67 S CA 1.397 59.444 58.200 -0.254 0.000 1.248 67 S CB -1.223 61.838 63.200 -0.232 0.000 1.517 67 S HN 0.613 nan 8.310 nan 0.000 0.685 68 R N 0.007 120.412 120.500 -0.159 0.000 2.098 68 R HA 0.357 4.696 4.340 -0.001 0.000 0.203 68 R C 0.522 176.840 176.300 0.030 0.000 1.166 68 R CA 0.109 55.984 56.100 -0.374 0.000 1.090 68 R CB 0.151 30.082 30.300 -0.616 0.000 0.992 68 R HN 0.398 nan 8.270 nan 0.000 0.477 69 L N 2.840 124.127 121.223 0.107 0.000 2.418 69 L HA 0.329 4.668 4.340 -0.001 0.000 0.265 69 L C -0.690 176.449 176.870 0.448 0.000 1.143 69 L CA -0.749 54.251 54.840 0.267 0.000 0.809 69 L CB 1.271 43.503 42.059 0.289 0.000 1.124 69 L HN 0.252 nan 8.230 nan 0.000 0.456 70 L N 0.536 122.011 121.223 0.419 0.000 2.582 70 L HA 0.742 5.081 4.340 -0.001 0.000 0.257 70 L C -0.769 176.238 176.870 0.227 0.000 0.974 70 L CA -0.753 54.276 54.840 0.316 0.000 0.851 70 L CB 1.376 43.317 42.059 -0.196 0.000 1.424 70 L HN 0.200 nan 8.230 nan 0.000 0.412 71 V N -0.059 119.924 119.914 0.114 0.000 2.966 71 V HA 0.979 5.098 4.120 -0.001 0.000 0.317 71 V C 0.169 176.367 176.094 0.173 0.000 1.070 71 V CA -0.015 62.305 62.300 0.034 0.000 1.008 71 V CB 1.409 33.166 31.823 -0.110 0.000 1.070 71 V HN 1.115 nan 8.190 nan 0.000 0.457 72 S N 0.155 115.987 115.700 0.221 0.000 2.566 72 S HA 0.831 5.300 4.470 -0.001 0.000 0.273 72 S C -0.787 173.910 174.600 0.161 0.000 1.157 72 S CA -0.251 58.103 58.200 0.257 0.000 0.938 72 S CB 1.517 65.045 63.200 0.547 0.000 1.087 72 S HN 1.668 nan 8.310 nan 0.000 0.474 73 A N 1.634 124.469 122.820 0.026 0.000 2.303 73 A HA 0.889 5.209 4.320 -0.001 0.000 0.320 73 A C -0.059 177.439 177.584 -0.144 0.000 1.192 73 A CA -0.664 51.357 52.037 -0.026 0.000 0.821 73 A CB 1.435 20.445 19.000 0.016 0.000 1.188 73 A HN 1.192 nan 8.150 nan 0.000 0.492 74 S N 1.092 116.661 115.700 -0.219 0.000 2.599 74 S HA 0.367 4.836 4.470 -0.001 0.000 0.294 74 S C 0.162 174.704 174.600 -0.095 0.000 1.094 74 S CA -0.454 57.611 58.200 -0.225 0.000 0.931 74 S CB 1.542 64.478 63.200 -0.440 0.000 1.093 74 S HN 0.670 nan 8.310 nan 0.000 0.488 75 Q N 1.026 120.788 119.800 -0.063 0.000 2.291 75 Q HA 0.034 4.373 4.340 -0.001 0.000 0.211 75 Q C -0.076 175.745 176.000 -0.299 0.000 0.925 75 Q CA 0.218 55.881 55.803 -0.234 0.000 0.949 75 Q CB -0.155 28.410 28.738 -0.288 0.000 1.015 75 Q HN 0.683 nan 8.270 nan 0.000 0.477 76 D N -1.750 118.548 120.400 -0.169 0.000 2.328 76 D HA 0.059 4.698 4.640 -0.001 0.000 0.221 76 D C 1.025 177.245 176.300 -0.133 0.000 1.072 76 D CA 0.494 54.414 54.000 -0.134 0.000 0.850 76 D CB 0.124 40.902 40.800 -0.037 0.000 0.922 76 D HN 0.179 nan 8.370 nan 0.000 0.516 77 G N -0.332 108.368 108.800 -0.167 0.000 2.137 77 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.237 77 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.237 77 G C -0.069 174.774 174.900 -0.095 0.000 1.002 77 G CA 0.105 45.118 45.100 -0.145 0.000 0.702 77 G HN 0.432 nan 8.290 nan 0.000 0.515 78 K N -0.586 119.781 120.400 -0.055 0.000 2.464 78 K HA 0.738 5.057 4.320 -0.001 0.000 0.253 78 K C -0.172 176.435 176.600 0.013 0.000 0.933 78 K CA -0.536 55.723 56.287 -0.048 0.000 0.801 78 K CB 1.734 34.202 32.500 -0.054 0.000 1.271 78 K HN 0.112 nan 8.250 nan 0.000 0.430 79 L N 4.487 125.655 121.223 -0.091 0.000 2.280 79 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 79 L C -0.545 176.244 176.870 -0.135 0.000 1.023 79 L CA -0.610 54.182 54.840 -0.080 0.000 0.819 79 L CB 0.661 42.594 42.059 -0.210 0.000 1.212 79 L HN 0.465 nan 8.230 nan 0.000 0.420 80 I N 4.790 125.300 120.570 -0.101 0.000 2.339 80 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 80 I C -0.033 175.835 176.117 -0.416 0.000 0.994 80 I CA -0.421 60.615 61.300 -0.440 0.000 1.191 80 I CB 1.884 39.316 38.000 -0.946 0.000 1.343 80 I HN 0.457 nan 8.210 nan 0.000 0.458 81 I N 5.979 126.361 120.570 -0.313 0.000 2.301 81 I HA 0.155 4.324 4.170 -0.001 0.000 0.292 81 I C -0.716 175.358 176.117 -0.072 0.000 1.046 81 I CA -0.285 60.943 61.300 -0.121 0.000 1.282 81 I CB 0.282 38.244 38.000 -0.063 0.000 1.409 81 I HN 0.468 nan 8.210 nan 0.000 0.484 82 W N 4.873 126.181 121.300 0.014 0.000 2.436 82 W HA 0.313 4.973 4.660 -0.001 0.000 0.347 82 W C 0.260 176.805 176.519 0.045 0.000 1.136 82 W CA -0.540 56.814 57.345 0.016 0.000 1.286 82 W CB 0.484 29.939 29.460 -0.008 0.000 1.253 82 W HN 0.310 nan 8.180 nan 0.000 0.617 83 D N 0.623 121.205 120.400 0.304 0.000 2.454 83 D HA 0.079 4.718 4.640 -0.001 0.000 0.225 83 D C 1.228 177.643 176.300 0.193 0.000 1.081 83 D CA -0.082 54.026 54.000 0.180 0.000 0.864 83 D CB 1.093 41.978 40.800 0.141 0.000 1.040 83 D HN 0.396 nan 8.370 nan 0.000 0.517 84 S N 3.372 119.169 115.700 0.162 0.000 2.440 84 S HA -0.207 4.263 4.470 -0.001 0.000 0.238 84 S C 1.513 176.329 174.600 0.360 0.000 1.010 84 S CA 0.714 59.050 58.200 0.226 0.000 0.972 84 S CB -0.330 63.106 63.200 0.392 0.000 0.774 84 S HN 0.460 nan 8.310 nan 0.000 0.501 85 Y N 2.938 123.328 120.300 0.149 0.000 2.153 85 Y HA 0.082 4.632 4.550 -0.001 0.000 0.289 85 Y C 3.156 179.100 175.900 0.074 0.000 1.119 85 Y CA 0.969 59.128 58.100 0.098 0.000 1.116 85 Y CB -1.525 36.986 38.460 0.085 0.000 1.004 85 Y HN 0.502 nan 8.280 nan 0.000 0.501 86 T N -3.351 111.354 114.554 0.252 0.000 3.129 86 T HA 0.052 4.401 4.350 -0.001 0.000 0.251 86 T C 0.956 175.738 174.700 0.137 0.000 1.117 86 T CA 0.864 63.057 62.100 0.155 0.000 1.034 86 T CB -0.794 68.149 68.868 0.125 0.000 0.968 86 T HN 0.411 nan 8.240 nan 0.000 0.526 87 T N -0.445 114.210 114.554 0.169 0.000 7.366 87 T HA -0.264 4.086 4.350 -0.001 0.000 0.298 87 T C 0.111 174.954 174.700 0.239 0.000 2.046 87 T CA 0.934 63.148 62.100 0.190 0.000 3.126 87 T CB -2.811 66.130 68.868 0.122 0.000 2.130 87 T HN 0.734 nan 8.240 nan 0.000 1.215 88 N N 1.549 120.351 118.700 0.169 0.000 2.479 88 N HA 0.207 4.946 4.740 -0.001 0.000 0.257 88 N C -0.099 175.469 175.510 0.095 0.000 1.232 88 N CA -0.050 53.066 53.050 0.108 0.000 0.920 88 N CB 0.384 38.908 38.487 0.062 0.000 1.105 88 N HN 0.393 nan 8.380 nan 0.000 0.444 89 K N 1.722 122.108 120.400 -0.023 0.000 2.262 89 K HA 0.163 4.482 4.320 -0.001 0.000 0.282 89 K C 0.463 176.968 176.600 -0.159 0.000 1.066 89 K CA -0.379 55.800 56.287 -0.181 0.000 0.901 89 K CB 1.363 33.673 32.500 -0.317 0.000 1.089 89 K HN 0.322 nan 8.250 nan 0.000 0.476 90 V N 2.301 122.139 119.914 -0.127 0.000 2.725 90 V HA -0.030 4.089 4.120 -0.001 0.000 0.247 90 V C 0.117 175.973 176.094 -0.395 0.000 1.058 90 V CA 0.783 62.993 62.300 -0.151 0.000 1.080 90 V CB -0.481 31.370 31.823 0.048 0.000 0.713 90 V HN 0.727 nan 8.190 nan 0.000 0.465 91 H N -1.706 117.248 119.070 -0.194 0.000 3.042 91 H HA 0.735 5.291 4.556 -0.001 0.000 0.346 91 H C -0.742 174.406 175.328 -0.300 0.000 1.294 91 H CA 0.091 56.012 56.048 -0.212 0.000 1.141 91 H CB 1.776 31.429 29.762 -0.182 0.000 1.872 91 H HN 0.121 nan 8.280 nan 0.000 0.541 92 A N 2.643 125.397 122.820 -0.110 0.000 2.569 92 A HA 0.459 4.778 4.320 -0.001 0.000 0.282 92 A C -1.091 176.405 177.584 -0.147 0.000 1.165 92 A CA -0.427 51.494 52.037 -0.193 0.000 0.747 92 A CB 0.122 18.994 19.000 -0.214 0.000 1.215 92 A HN 0.573 nan 8.150 nan 0.000 0.431 93 I N 3.425 123.873 120.570 -0.203 0.000 2.325 93 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 93 I C -2.315 173.665 176.117 -0.229 0.000 1.019 93 I CA -2.096 59.041 61.300 -0.271 0.000 1.302 93 I CB 2.022 39.693 38.000 -0.549 0.000 1.401 93 I HN 0.336 nan 8.210 nan 0.000 0.485 94 P HA 0.190 nan 4.420 nan 0.000 0.274 94 P C -0.624 176.636 177.300 -0.066 0.000 1.291 94 P CA -0.073 62.972 63.100 -0.092 0.000 0.815 94 P CB 0.249 31.918 31.700 -0.052 0.000 0.897 95 L N 4.288 125.469 121.223 -0.070 0.000 2.380 95 L HA 0.203 4.542 4.340 -0.001 0.000 0.273 95 L C 1.601 178.479 176.870 0.013 0.000 1.138 95 L CA -0.620 54.213 54.840 -0.011 0.000 0.832 95 L CB 0.818 42.855 42.059 -0.036 0.000 1.124 95 L HN 0.328 nan 8.230 nan 0.000 0.454 96 R N 0.426 120.962 120.500 0.060 0.000 2.316 96 R HA 0.042 4.381 4.340 -0.001 0.000 0.202 96 R C 0.371 176.696 176.300 0.041 0.000 1.029 96 R CA 0.064 56.192 56.100 0.047 0.000 1.018 96 R CB -0.531 29.803 30.300 0.055 0.000 0.888 96 R HN 0.463 nan 8.270 nan 0.000 0.471 97 S N -0.468 115.251 115.700 0.033 0.000 2.626 97 S HA 0.247 4.716 4.470 -0.001 0.000 0.275 97 S C 0.084 174.657 174.600 -0.046 0.000 1.175 97 S CA -0.369 57.860 58.200 0.049 0.000 0.982 97 S CB 1.039 64.306 63.200 0.112 0.000 1.093 97 S HN 0.225 nan 8.310 nan 0.000 0.472 98 S N 2.986 118.559 115.700 -0.211 0.000 2.603 98 S HA 0.085 4.555 4.470 -0.001 0.000 0.220 98 S C 0.336 174.585 174.600 -0.585 0.000 0.967 98 S CA -0.313 57.646 58.200 -0.402 0.000 0.920 98 S CB -0.545 62.340 63.200 -0.525 0.000 0.773 98 S HN 0.787 nan 8.310 nan 0.000 0.529 99 W N 2.393 123.645 121.300 -0.079 0.000 2.564 99 W HA 0.470 5.129 4.660 -0.001 0.000 0.447 99 W C 0.374 176.797 176.519 -0.161 0.000 0.701 99 W CA -0.788 56.475 57.345 -0.136 0.000 2.223 99 W CB -0.471 28.916 29.460 -0.120 0.000 0.990 99 W HN 0.039 nan 8.180 nan 0.000 0.698 100 V N 2.719 122.568 119.914 -0.109 0.000 2.521 100 V HA -0.003 4.116 4.120 -0.001 0.000 0.286 100 V C 0.759 176.768 176.094 -0.140 0.000 1.034 100 V CA 0.676 62.929 62.300 -0.077 0.000 1.045 100 V CB 1.071 32.860 31.823 -0.058 0.000 0.974 100 V HN 0.417 nan 8.190 nan 0.000 0.480 101 M N 4.542 124.094 119.600 -0.080 0.000 2.379 101 M HA 0.252 4.732 4.480 -0.001 0.000 0.265 101 M C 0.482 176.812 176.300 0.051 0.000 1.095 101 M CA 0.250 55.506 55.300 -0.073 0.000 1.075 101 M CB 1.019 33.586 32.600 -0.055 0.000 1.443 101 M HN 0.672 nan 8.290 nan 0.000 0.519 102 T N 0.428 115.002 114.554 0.033 0.000 2.894 102 T HA 0.564 4.914 4.350 -0.001 0.000 0.309 102 T C -1.869 172.844 174.700 0.023 0.000 1.208 102 T CA -0.737 61.382 62.100 0.033 0.000 1.016 102 T CB 1.632 70.501 68.868 0.003 0.000 1.192 102 T HN 0.389 nan 8.240 nan 0.000 0.491 103 C N 2.224 121.541 119.300 0.030 0.000 2.783 103 C HA 1.014 5.473 4.460 -0.001 0.000 0.312 103 C C -0.472 174.548 174.990 0.049 0.000 1.182 103 C CA -0.693 58.353 59.018 0.047 0.000 1.432 103 C CB 0.322 28.098 27.740 0.061 0.000 1.933 103 C HN 1.206 nan 8.230 nan 0.000 0.473 104 A N 2.197 125.077 122.820 0.099 0.000 2.393 104 A HA 0.752 5.071 4.320 -0.001 0.000 0.306 104 A C -1.760 176.146 177.584 0.537 0.000 1.050 104 A CA -0.298 51.835 52.037 0.160 0.000 0.724 104 A CB 1.165 20.184 19.000 0.033 0.000 1.248 104 A HN 1.097 nan 8.150 nan 0.000 0.424 105 Y N 2.030 122.781 120.300 0.751 0.000 2.353 105 Y HA 0.555 5.104 4.550 -0.001 0.000 0.340 105 Y C 0.646 176.771 175.900 0.374 0.000 0.972 105 Y CA -1.153 57.247 58.100 0.500 0.000 1.157 105 Y CB 1.045 39.694 38.460 0.315 0.000 1.157 105 Y HN 0.925 nan 8.280 nan 0.000 0.495 106 A N 8.215 131.216 122.820 0.302 0.000 2.498 106 A HA 0.230 4.549 4.320 -0.001 0.000 0.239 106 A C -1.552 176.005 177.584 -0.046 0.000 1.068 106 A CA -0.950 50.949 52.037 -0.230 0.000 0.766 106 A CB -0.015 18.459 19.000 -0.877 0.000 1.003 106 A HN 0.698 nan 8.150 nan 0.000 0.497 107 P HA -0.204 nan 4.420 nan 0.000 0.217 107 P C 1.410 178.670 177.300 -0.068 0.000 1.148 107 P CA 2.136 65.227 63.100 -0.015 0.000 0.834 107 P CB 0.129 31.843 31.700 0.023 0.000 0.783 108 S N -2.360 113.301 115.700 -0.065 0.000 2.593 108 S HA 0.244 4.714 4.470 -0.001 0.000 0.217 108 S C 1.678 176.246 174.600 -0.054 0.000 0.966 108 S CA 0.358 58.532 58.200 -0.044 0.000 0.914 108 S CB -1.229 61.971 63.200 -0.001 0.000 0.776 108 S HN 0.285 nan 8.310 nan 0.000 0.523 109 G N 1.822 110.557 108.800 -0.108 0.000 2.200 109 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.267 109 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.267 109 G C 0.699 175.644 174.900 0.075 0.000 0.993 109 G CA 0.756 45.801 45.100 -0.092 0.000 0.701 109 G HN 0.621 nan 8.290 nan 0.000 0.524 110 N N -1.616 117.124 118.700 0.067 0.000 2.336 110 N HA 0.131 4.871 4.740 -0.001 0.000 0.177 110 N C 0.265 175.680 175.510 -0.158 0.000 1.018 110 N CA 0.715 53.770 53.050 0.009 0.000 0.878 110 N CB 0.224 38.804 38.487 0.155 0.000 0.997 110 N HN 0.460 nan 8.380 nan 0.000 0.433 111 Y N -0.737 119.511 120.300 -0.087 0.000 2.633 111 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 111 Y C -0.257 175.655 175.900 0.020 0.000 1.045 111 Y CA -0.906 57.145 58.100 -0.082 0.000 1.098 111 Y CB 1.427 39.745 38.460 -0.236 0.000 1.296 111 Y HN -0.398 nan 8.280 nan 0.000 0.494 112 V N 0.386 120.546 119.914 0.410 0.000 3.048 112 V HA 0.917 5.037 4.120 -0.001 0.000 0.303 112 V C -1.666 174.780 176.094 0.587 0.000 1.214 112 V CA -0.533 62.022 62.300 0.426 0.000 0.984 112 V CB 1.797 33.629 31.823 0.016 0.000 1.054 112 V HN 1.037 nan 8.190 nan 0.000 0.430 113 A N 4.210 127.314 122.820 0.474 0.000 2.515 113 A HA 1.050 5.369 4.320 -0.001 0.000 0.296 113 A C -0.526 177.125 177.584 0.112 0.000 1.094 113 A CA 0.018 52.176 52.037 0.202 0.000 0.718 113 A CB 1.605 20.470 19.000 -0.225 0.000 1.307 113 A HN 2.370 nan 8.150 nan 0.000 0.408 114 C N -1.195 118.154 119.300 0.081 0.000 3.306 114 C HA 1.043 5.503 4.460 -0.001 0.000 0.335 114 C C 0.075 175.074 174.990 0.016 0.000 1.382 114 C CA 0.087 59.135 59.018 0.050 0.000 1.254 114 C CB 1.142 28.931 27.740 0.083 0.000 1.555 114 C HN 2.606 nan 8.230 nan 0.000 0.463 115 G N -0.830 107.972 108.800 0.004 0.000 2.342 115 G HA2 0.910 4.869 3.960 -0.001 0.000 0.297 115 G HA3 0.910 4.869 3.960 -0.001 0.000 0.297 115 G C -0.456 174.452 174.900 0.013 0.000 1.313 115 G CA 0.333 45.431 45.100 -0.002 0.000 0.830 115 G HN 2.563 nan 8.290 nan 0.000 0.506 116 G N -1.741 107.081 108.800 0.037 0.000 2.649 116 G HA2 0.342 4.302 3.960 -0.001 0.000 0.078 116 G HA3 0.342 4.302 3.960 -0.001 0.000 0.078 116 G C 0.697 175.664 174.900 0.113 0.000 1.110 116 G CA 0.102 45.240 45.100 0.064 0.000 1.269 116 G HN 0.985 nan 8.290 nan 0.000 0.581 117 L N 2.234 123.522 121.223 0.110 0.000 2.456 117 L HA 0.069 4.409 4.340 -0.001 0.000 0.224 117 L C 2.220 179.137 176.870 0.078 0.000 1.148 117 L CA 1.518 56.409 54.840 0.084 0.000 0.825 117 L CB -0.310 41.749 42.059 0.001 0.000 0.937 117 L HN 0.639 nan 8.230 nan 0.000 0.450 118 D N -1.465 118.993 120.400 0.096 0.000 2.347 118 D HA -0.174 4.465 4.640 -0.001 0.000 0.215 118 D C 0.436 176.769 176.300 0.054 0.000 0.976 118 D CA 0.257 54.300 54.000 0.072 0.000 0.884 118 D CB -0.332 40.512 40.800 0.073 0.000 0.915 118 D HN 0.162 nan 8.370 nan 0.000 0.526 119 N N -0.296 118.443 118.700 0.065 0.000 2.741 119 N HA -0.129 4.610 4.740 -0.001 0.000 0.251 119 N C -0.824 174.715 175.510 0.049 0.000 1.112 119 N CA 0.673 53.765 53.050 0.069 0.000 0.750 119 N CB -1.128 37.408 38.487 0.082 0.000 1.119 119 N HN 0.431 nan 8.380 nan 0.000 0.561 120 I N -0.608 119.962 120.570 0.000 0.000 2.740 120 I HA 0.344 4.513 4.170 -0.001 0.000 0.303 120 I C 0.311 176.348 176.117 -0.134 0.000 1.044 120 I CA -0.741 60.514 61.300 -0.076 0.000 1.064 120 I CB 1.951 39.910 38.000 -0.068 0.000 1.249 120 I HN 0.067 nan 8.210 nan 0.000 0.433 121 C N 3.720 122.855 119.300 -0.276 0.000 2.264 121 C HA 0.556 5.015 4.460 -0.001 0.000 0.322 121 C C 0.415 175.221 174.990 -0.307 0.000 1.210 121 C CA -0.109 58.719 59.018 -0.317 0.000 1.539 121 C CB -0.426 27.005 27.740 -0.515 0.000 2.167 121 C HN 0.773 nan 8.230 nan 0.000 0.463 122 S N 6.235 121.813 115.700 -0.203 0.000 2.475 122 S HA 0.549 5.018 4.470 -0.001 0.000 0.281 122 S C -0.186 174.233 174.600 -0.301 0.000 1.198 122 S CA -0.373 57.662 58.200 -0.275 0.000 1.063 122 S CB 0.319 63.388 63.200 -0.217 0.000 0.972 122 S HN 0.643 nan 8.310 nan 0.000 0.486 123 I N 4.087 124.450 120.570 -0.346 0.000 2.321 123 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 123 I C -0.842 175.129 176.117 -0.243 0.000 0.998 123 I CA -0.642 60.594 61.300 -0.107 0.000 1.227 123 I CB 0.401 38.419 38.000 0.029 0.000 1.368 123 I HN 0.568 nan 8.210 nan 0.000 0.466 124 Y N 4.150 124.559 120.300 0.181 0.000 2.334 124 Y HA 0.264 4.813 4.550 -0.001 0.000 0.336 124 Y C 0.672 176.566 175.900 -0.010 0.000 0.960 124 Y CA -0.788 57.348 58.100 0.061 0.000 1.164 124 Y CB 1.066 39.515 38.460 -0.018 0.000 1.155 124 Y HN 0.504 nan 8.280 nan 0.000 0.478 125 N N 3.827 122.508 118.700 -0.033 0.000 2.402 125 N HA 0.112 4.851 4.740 -0.001 0.000 0.252 125 N C 0.209 175.547 175.510 -0.286 0.000 1.118 125 N CA 0.111 52.900 53.050 -0.435 0.000 0.945 125 N CB 0.597 38.845 38.487 -0.398 0.000 1.147 125 N HN 0.791 nan 8.380 nan 0.000 0.495 126 L N 1.733 122.763 121.223 -0.321 0.000 2.633 126 L HA 0.012 4.351 4.340 -0.001 0.000 0.235 126 L C 0.846 177.626 176.870 -0.151 0.000 1.163 126 L CA 0.681 55.377 54.840 -0.240 0.000 0.859 126 L CB -0.133 41.810 42.059 -0.192 0.000 0.973 126 L HN 0.379 nan 8.230 nan 0.000 0.451 127 K N -0.500 119.791 120.400 -0.182 0.000 2.576 127 K HA 0.113 4.432 4.320 -0.001 0.000 0.209 127 K C 0.306 176.868 176.600 -0.064 0.000 1.049 127 K CA -0.003 56.224 56.287 -0.100 0.000 1.140 127 K CB 0.057 32.491 32.500 -0.110 0.000 0.871 127 K HN -0.103 nan 8.250 nan 0.000 0.479 128 T N 2.160 116.682 114.554 -0.052 0.000 3.213 128 T HA -0.025 4.324 4.350 -0.001 0.000 0.235 128 T C 1.226 175.923 174.700 -0.004 0.000 0.979 128 T CA 0.023 62.109 62.100 -0.022 0.000 1.308 128 T CB 0.019 68.884 68.868 -0.005 0.000 1.040 128 T HN 0.051 nan 8.240 nan 0.000 0.664 129 R N 2.036 122.532 120.500 -0.007 0.000 2.185 129 R HA -0.152 4.187 4.340 -0.001 0.000 0.247 129 R C 1.836 178.138 176.300 0.003 0.000 1.159 129 R CA 1.341 57.441 56.100 0.000 0.000 0.988 129 R CB -0.104 30.196 30.300 0.000 0.000 0.871 129 R HN 0.720 nan 8.270 nan 0.000 0.458 130 E N -0.906 119.296 120.200 0.004 0.000 2.338 130 E HA -0.044 4.305 4.350 -0.001 0.000 0.197 130 E C 1.209 177.812 176.600 0.006 0.000 1.007 130 E CA 0.750 57.153 56.400 0.005 0.000 0.849 130 E CB 0.144 29.847 29.700 0.006 0.000 0.774 130 E HN 0.533 nan 8.360 nan 0.000 0.506 131 G N 0.091 108.897 108.800 0.009 0.000 1.969 131 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.055 131 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.055 131 G C -0.518 174.397 174.900 0.024 0.000 0.734 131 G CA -0.519 44.587 45.100 0.011 0.000 1.109 131 G HN 0.042 nan 8.290 nan 0.000 0.348 132 N N -0.506 118.210 118.700 0.026 0.000 2.604 132 N HA 0.643 5.382 4.740 -0.001 0.000 0.297 132 N C -0.510 175.029 175.510 0.048 0.000 1.266 132 N CA -0.083 52.996 53.050 0.049 0.000 0.961 132 N CB 1.947 40.454 38.487 0.032 0.000 1.166 132 N HN 0.252 nan 8.380 nan 0.000 0.601 133 V N 0.891 120.841 119.914 0.059 0.000 2.472 133 V HA 0.476 4.595 4.120 -0.001 0.000 0.290 133 V C 0.246 176.392 176.094 0.086 0.000 1.037 133 V CA -0.381 61.953 62.300 0.057 0.000 0.908 133 V CB 1.545 33.383 31.823 0.025 0.000 0.985 133 V HN 0.599 nan 8.190 nan 0.000 0.454 134 R N 1.951 122.523 120.500 0.120 0.000 2.836 134 R HA 0.694 5.033 4.340 -0.001 0.000 0.269 134 R C -1.337 175.056 176.300 0.154 0.000 1.010 134 R CA -0.702 55.478 56.100 0.133 0.000 0.930 134 R CB 2.169 32.507 30.300 0.063 0.000 1.218 134 R HN 0.522 nan 8.270 nan 0.000 0.473 135 V N 2.463 122.435 119.914 0.095 0.000 2.617 135 V HA -0.008 4.111 4.120 -0.001 0.000 0.304 135 V C 0.651 176.660 176.094 -0.143 0.000 1.040 135 V CA 0.470 62.652 62.300 -0.197 0.000 1.149 135 V CB 1.284 32.973 31.823 -0.223 0.000 0.914 135 V HN 0.886 nan 8.190 nan 0.000 0.487 136 S N 3.343 118.929 115.700 -0.190 0.000 2.412 136 S HA 0.220 4.689 4.470 -0.001 0.000 0.223 136 S C 0.736 175.293 174.600 -0.071 0.000 1.048 136 S CA 0.358 58.519 58.200 -0.065 0.000 0.954 136 S CB 0.128 63.343 63.200 0.025 0.000 0.840 136 S HN 0.692 nan 8.310 nan 0.000 0.503 137 R N 1.443 121.865 120.500 -0.130 0.000 2.604 137 R HA 0.417 4.756 4.340 -0.001 0.000 0.281 137 R C -1.460 174.724 176.300 -0.194 0.000 1.020 137 R CA -0.256 55.773 56.100 -0.119 0.000 0.899 137 R CB 1.542 31.794 30.300 -0.078 0.000 1.205 137 R HN 0.239 nan 8.270 nan 0.000 0.450 138 E N 3.798 123.899 120.200 -0.165 0.000 2.141 138 E HA 0.282 4.631 4.350 -0.001 0.000 0.259 138 E C -0.302 176.162 176.600 -0.225 0.000 0.883 138 E CA -0.535 55.751 56.400 -0.190 0.000 0.744 138 E CB 1.874 31.499 29.700 -0.125 0.000 1.150 138 E HN 0.291 nan 8.360 nan 0.000 0.420 139 L N 2.772 123.760 121.223 -0.391 0.000 2.342 139 L HA 0.344 4.683 4.340 -0.001 0.000 0.285 139 L C 0.148 176.644 176.870 -0.623 0.000 1.095 139 L CA -0.352 54.078 54.840 -0.682 0.000 0.843 139 L CB 0.415 41.693 42.059 -1.302 0.000 1.201 139 L HN 0.462 nan 8.230 nan 0.000 0.445 140 A N 2.334 125.027 122.820 -0.211 0.000 2.318 140 A HA 0.809 5.128 4.320 -0.001 0.000 0.324 140 A C 0.652 178.416 177.584 0.300 0.000 1.170 140 A CA 0.302 52.347 52.037 0.013 0.000 0.810 140 A CB 1.498 20.509 19.000 0.019 0.000 1.198 140 A HN 0.835 nan 8.150 nan 0.000 0.484 141 G N 0.537 109.521 108.800 0.308 0.000 4.103 141 G HA2 0.067 4.026 3.960 -0.001 0.000 0.163 141 G HA3 0.067 4.026 3.960 -0.001 0.000 0.163 141 G C 0.145 175.115 174.900 0.117 0.000 0.840 141 G CA -0.344 44.889 45.100 0.223 0.000 0.905 141 G HN 0.705 nan 8.290 nan 0.000 0.377 142 H N 1.649 120.857 119.070 0.230 0.000 2.871 142 H HA 0.328 4.883 4.556 -0.001 0.000 0.355 142 H C 1.034 176.396 175.328 0.055 0.000 1.092 142 H CA 1.477 57.595 56.048 0.117 0.000 1.420 142 H CB 1.495 31.317 29.762 0.101 0.000 1.400 142 H HN 0.264 nan 8.280 nan 0.000 0.604 143 T N 0.019 114.674 114.554 0.170 0.000 3.266 143 T HA 0.434 4.783 4.350 -0.001 0.000 0.278 143 T C 0.613 175.346 174.700 0.054 0.000 1.010 143 T CA -0.219 61.934 62.100 0.087 0.000 0.909 143 T CB -0.014 68.889 68.868 0.060 0.000 1.122 143 T HN 0.659 nan 8.240 nan 0.000 0.536 144 G N 0.957 109.776 108.800 0.032 0.000 2.698 144 G HA2 0.519 4.478 3.960 -0.001 0.000 0.293 144 G HA3 0.519 4.478 3.960 -0.001 0.000 0.293 144 G C -0.840 174.003 174.900 -0.095 0.000 1.437 144 G CA -1.156 43.915 45.100 -0.047 0.000 0.852 144 G HN 0.396 nan 8.290 nan 0.000 0.499 145 Y N -0.226 120.048 120.300 -0.043 0.000 2.757 145 Y HA 0.407 4.956 4.550 -0.001 0.000 0.344 145 Y C 0.325 176.161 175.900 -0.106 0.000 1.263 145 Y CA -1.132 56.933 58.100 -0.058 0.000 1.493 145 Y CB 0.422 38.849 38.460 -0.056 0.000 1.342 145 Y HN 0.379 nan 8.280 nan 0.000 0.627 146 L N 3.773 125.015 121.223 0.032 0.000 2.283 146 L HA 0.245 4.585 4.340 -0.001 0.000 0.287 146 L C 1.027 177.911 176.870 0.024 0.000 1.073 146 L CA 0.686 55.475 54.840 -0.084 0.000 0.822 146 L CB 0.562 42.591 42.059 -0.048 0.000 1.186 146 L HN 0.936 nan 8.230 nan 0.000 0.436 147 S N 2.708 118.379 115.700 -0.049 0.000 2.439 147 S HA 0.113 4.582 4.470 -0.001 0.000 0.224 147 S C 0.681 175.286 174.600 0.008 0.000 1.029 147 S CA 0.068 58.304 58.200 0.061 0.000 0.946 147 S CB -0.087 63.138 63.200 0.041 0.000 0.797 147 S HN 0.615 nan 8.310 nan 0.000 0.504 148 C N 0.472 119.739 119.300 -0.055 0.000 3.307 148 C HA 0.760 5.219 4.460 -0.001 0.000 0.333 148 C C -1.513 173.413 174.990 -0.106 0.000 1.291 148 C CA -0.582 58.398 59.018 -0.063 0.000 1.273 148 C CB 0.940 28.650 27.740 -0.050 0.000 1.580 148 C HN 0.940 nan 8.230 nan 0.000 0.481 149 C N 3.302 122.526 119.300 -0.127 0.000 3.239 149 C HA 0.944 5.404 4.460 -0.001 0.000 0.329 149 C C -1.566 173.312 174.990 -0.185 0.000 1.252 149 C CA -0.653 58.259 59.018 -0.177 0.000 1.323 149 C CB 1.825 29.432 27.740 -0.222 0.000 1.663 149 C HN 0.981 nan 8.230 nan 0.000 0.487 150 R N 1.463 121.849 120.500 -0.190 0.000 2.508 150 R HA 0.436 4.775 4.340 -0.001 0.000 0.283 150 R C -1.571 174.715 176.300 -0.024 0.000 1.120 150 R CA -0.427 55.623 56.100 -0.084 0.000 0.958 150 R CB 1.323 31.596 30.300 -0.044 0.000 1.215 150 R HN 0.847 nan 8.270 nan 0.000 0.427 151 F N 2.567 122.529 119.950 0.021 0.000 2.471 151 F HA 0.138 4.664 4.527 -0.001 0.000 0.353 151 F C 2.024 177.846 175.800 0.038 0.000 1.113 151 F CA -0.021 57.996 58.000 0.029 0.000 1.262 151 F CB 0.754 39.789 39.000 0.059 0.000 1.146 151 F HN 0.356 nan 8.300 nan 0.000 0.578 152 L N 0.811 122.171 121.223 0.229 0.000 2.168 152 L HA 0.110 4.449 4.340 -0.001 0.000 0.203 152 L C 0.027 176.979 176.870 0.137 0.000 1.078 152 L CA 0.652 55.581 54.840 0.149 0.000 0.780 152 L CB -0.194 41.933 42.059 0.113 0.000 0.939 152 L HN 0.672 nan 8.230 nan 0.000 0.451 153 D N -3.166 117.317 120.400 0.138 0.000 2.694 153 D HA -0.013 4.626 4.640 -0.001 0.000 0.260 153 D C -0.427 175.887 176.300 0.023 0.000 1.250 153 D CA -0.442 53.593 54.000 0.059 0.000 0.763 153 D CB 0.833 41.657 40.800 0.041 0.000 1.311 153 D HN -0.258 nan 8.370 nan 0.000 0.420 154 D N -0.127 120.212 120.400 -0.101 0.000 2.311 154 D HA -0.181 4.458 4.640 -0.001 0.000 0.204 154 D C 1.087 177.268 176.300 -0.199 0.000 1.000 154 D CA 1.290 55.126 54.000 -0.272 0.000 0.910 154 D CB -0.074 40.605 40.800 -0.202 0.000 0.900 154 D HN 0.385 nan 8.370 nan 0.000 0.463 155 N N -0.396 118.274 118.700 -0.049 0.000 2.356 155 N HA 0.028 4.768 4.740 -0.001 0.000 0.178 155 N C 0.152 175.690 175.510 0.046 0.000 1.075 155 N CA 0.266 53.309 53.050 -0.012 0.000 0.889 155 N CB 0.775 39.268 38.487 0.009 0.000 0.999 155 N HN 0.285 nan 8.380 nan 0.000 0.464 156 Q N 0.284 120.142 119.800 0.095 0.000 2.416 156 Q HA 0.597 4.937 4.340 -0.001 0.000 0.281 156 Q C -1.551 174.532 176.000 0.140 0.000 1.067 156 Q CA -0.444 55.429 55.803 0.116 0.000 0.809 156 Q CB 3.418 32.217 28.738 0.102 0.000 1.418 156 Q HN 0.061 nan 8.270 nan 0.000 0.411 157 I N 0.988 121.607 120.570 0.082 0.000 2.775 157 I HA 0.501 4.670 4.170 -0.001 0.000 0.295 157 I C -1.442 174.690 176.117 0.024 0.000 1.287 157 I CA -1.031 60.246 61.300 -0.038 0.000 1.029 157 I CB 1.842 39.623 38.000 -0.365 0.000 1.282 157 I HN 0.514 nan 8.210 nan 0.000 0.426 158 V N 2.803 122.665 119.914 -0.086 0.000 2.713 158 V HA 0.849 4.968 4.120 -0.001 0.000 0.307 158 V C -0.025 175.993 176.094 -0.126 0.000 1.052 158 V CA -0.305 61.911 62.300 -0.141 0.000 0.967 158 V CB 1.255 32.723 31.823 -0.591 0.000 1.019 158 V HN 0.809 nan 8.190 nan 0.000 0.459 159 T N -0.220 114.339 114.554 0.007 0.000 2.909 159 T HA 0.749 5.098 4.350 -0.001 0.000 0.299 159 T C -0.380 174.323 174.700 0.005 0.000 1.073 159 T CA -0.359 61.762 62.100 0.035 0.000 0.999 159 T CB 1.655 70.682 68.868 0.264 0.000 1.098 159 T HN 1.215 nan 8.240 nan 0.000 0.477 160 S N 1.127 116.758 115.700 -0.114 0.000 2.537 160 S HA 0.857 5.326 4.470 -0.001 0.000 0.301 160 S C -0.341 174.063 174.600 -0.327 0.000 1.092 160 S CA -0.803 57.305 58.200 -0.153 0.000 1.048 160 S CB 1.684 64.824 63.200 -0.099 0.000 1.053 160 S HN 1.160 nan 8.310 nan 0.000 0.501 161 S N 0.412 115.870 115.700 -0.404 0.000 2.618 161 S HA 0.668 5.137 4.470 -0.001 0.000 0.277 161 S C 1.049 175.319 174.600 -0.550 0.000 1.138 161 S CA -0.233 57.615 58.200 -0.588 0.000 0.844 161 S CB 0.994 63.617 63.200 -0.962 0.000 1.127 161 S HN 1.111 nan 8.310 nan 0.000 0.474 162 G N 1.093 109.323 108.800 -0.949 0.000 2.509 162 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.218 162 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.218 162 G C 0.684 175.350 174.900 -0.390 0.000 1.124 162 G CA 0.936 45.425 45.100 -1.018 0.000 0.776 162 G HN 0.890 nan 8.290 nan 0.000 0.547 163 D N 0.367 120.600 120.400 -0.278 0.000 2.332 163 D HA -0.036 4.603 4.640 -0.001 0.000 0.244 163 D C 1.458 177.737 176.300 -0.035 0.000 1.136 163 D CA 1.013 54.960 54.000 -0.088 0.000 0.884 163 D CB -1.056 39.744 40.800 -0.001 0.000 0.906 163 D HN 0.418 nan 8.370 nan 0.000 0.520 164 T N -4.581 109.933 114.554 -0.066 0.000 5.888 164 T HA -0.255 4.094 4.350 -0.001 0.000 0.275 164 T C 0.349 175.094 174.700 0.076 0.000 2.123 164 T CA 1.462 63.570 62.100 0.013 0.000 3.523 164 T CB -3.108 65.798 68.868 0.064 0.000 1.240 164 T HN 0.711 nan 8.240 nan 0.000 1.133 165 T N -2.067 112.516 114.554 0.049 0.000 2.907 165 T HA 0.770 5.119 4.350 -0.001 0.000 0.290 165 T C 0.030 174.789 174.700 0.099 0.000 1.066 165 T CA -0.415 61.739 62.100 0.090 0.000 1.012 165 T CB 2.223 71.159 68.868 0.113 0.000 1.184 165 T HN 0.584 nan 8.240 nan 0.000 0.522 166 C N 0.866 120.217 119.300 0.086 0.000 2.667 166 C HA 1.052 5.511 4.460 -0.001 0.000 0.323 166 C C 0.214 175.385 174.990 0.303 0.000 1.214 166 C CA -0.280 58.794 59.018 0.093 0.000 1.721 166 C CB 1.065 28.703 27.740 -0.169 0.000 2.275 166 C HN 1.340 nan 8.230 nan 0.000 0.491 167 A N 0.962 123.962 122.820 0.300 0.000 2.606 167 A HA 0.806 5.125 4.320 -0.001 0.000 0.293 167 A C -1.936 175.741 177.584 0.155 0.000 1.082 167 A CA -0.372 51.783 52.037 0.198 0.000 0.685 167 A CB 1.100 19.949 19.000 -0.252 0.000 1.284 167 A HN 0.864 nan 8.150 nan 0.000 0.408 168 L N 0.492 121.726 121.223 0.017 0.000 2.322 168 L HA 0.896 5.235 4.340 -0.001 0.000 0.281 168 L C -1.661 175.085 176.870 -0.208 0.000 1.014 168 L CA -0.292 54.584 54.840 0.059 0.000 0.815 168 L CB 0.800 42.970 42.059 0.184 0.000 1.247 168 L HN 0.673 nan 8.230 nan 0.000 0.421 169 W N 2.772 124.058 121.300 -0.023 0.000 2.761 169 W HA 0.412 5.071 4.660 -0.001 0.000 0.340 169 W C -0.598 175.900 176.519 -0.034 0.000 1.072 169 W CA -0.568 56.749 57.345 -0.047 0.000 1.215 169 W CB 1.219 30.634 29.460 -0.076 0.000 1.420 169 W HN 0.434 nan 8.180 nan 0.000 0.519 170 D N 2.572 123.093 120.400 0.201 0.000 2.479 170 D HA 0.228 4.867 4.640 -0.001 0.000 0.218 170 D C 1.129 177.496 176.300 0.111 0.000 1.131 170 D CA -0.046 54.023 54.000 0.115 0.000 0.916 170 D CB 0.337 41.175 40.800 0.064 0.000 1.022 170 D HN 0.390 nan 8.370 nan 0.000 0.515 171 I N 1.909 122.529 120.570 0.083 0.000 2.145 171 I HA -0.326 3.843 4.170 -0.001 0.000 0.244 171 I C 2.122 178.257 176.117 0.031 0.000 1.075 171 I CA 1.155 62.476 61.300 0.036 0.000 1.332 171 I CB -0.153 37.844 38.000 -0.005 0.000 1.033 171 I HN 0.398 nan 8.210 nan 0.000 0.410 172 E N 0.438 120.654 120.200 0.027 0.000 2.187 172 E HA -0.283 4.067 4.350 -0.001 0.000 0.199 172 E C 1.909 178.530 176.600 0.035 0.000 1.004 172 E CA 2.200 58.617 56.400 0.030 0.000 0.813 172 E CB -0.186 29.530 29.700 0.027 0.000 0.736 172 E HN 0.395 nan 8.360 nan 0.000 0.468 173 T N -2.783 111.796 114.554 0.043 0.000 3.043 173 T HA 0.318 4.667 4.350 -0.001 0.000 0.272 173 T C 1.077 175.812 174.700 0.058 0.000 0.990 173 T CA 0.872 62.997 62.100 0.043 0.000 0.897 173 T CB -0.127 68.763 68.868 0.036 0.000 1.111 173 T HN 0.390 nan 8.240 nan 0.000 0.529 174 G N 1.794 110.640 108.800 0.077 0.000 2.175 174 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.265 174 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.265 174 G C -0.071 174.960 174.900 0.219 0.000 0.979 174 G CA 0.617 45.779 45.100 0.104 0.000 0.663 174 G HN 0.626 nan 8.290 nan 0.000 0.533 175 Q N -0.564 119.343 119.800 0.179 0.000 2.260 175 Q HA 0.488 4.828 4.340 -0.001 0.000 0.238 175 Q C 0.282 176.340 176.000 0.097 0.000 0.948 175 Q CA -0.438 55.446 55.803 0.134 0.000 0.895 175 Q CB 0.920 29.675 28.738 0.029 0.000 1.218 175 Q HN 0.433 nan 8.270 nan 0.000 0.470 176 Q N 0.604 120.268 119.800 -0.226 0.000 2.322 176 Q HA 0.119 4.458 4.340 -0.001 0.000 0.256 176 Q C -0.115 175.621 176.000 -0.439 0.000 0.960 176 Q CA -0.012 55.339 55.803 -0.754 0.000 0.934 176 Q CB 0.884 28.915 28.738 -1.178 0.000 1.200 176 Q HN 0.678 nan 8.270 nan 0.000 0.435 177 T N 1.932 116.269 114.554 -0.362 0.000 2.809 177 T HA 0.039 4.388 4.350 -0.001 0.000 0.260 177 T C 0.020 174.555 174.700 -0.276 0.000 1.039 177 T CA 0.993 62.959 62.100 -0.223 0.000 1.141 177 T CB 0.252 69.053 68.868 -0.112 0.000 0.869 177 T HN 0.583 nan 8.240 nan 0.000 0.437 178 T N 1.494 115.831 114.554 -0.362 0.000 2.933 178 T HA 0.474 4.824 4.350 -0.001 0.000 0.305 178 T C -0.979 173.368 174.700 -0.590 0.000 1.092 178 T CA -0.655 61.154 62.100 -0.484 0.000 1.008 178 T CB 2.173 70.677 68.868 -0.607 0.000 1.102 178 T HN -0.103 nan 8.240 nan 0.000 0.469 179 T N 2.827 117.047 114.554 -0.557 0.000 2.788 179 T HA 0.427 4.776 4.350 -0.001 0.000 0.296 179 T C -0.549 173.890 174.700 -0.434 0.000 1.009 179 T CA -0.446 61.415 62.100 -0.398 0.000 0.949 179 T CB -0.205 68.508 68.868 -0.259 0.000 0.946 179 T HN 0.399 nan 8.240 nan 0.000 0.453 180 F N 3.649 123.469 119.950 -0.216 0.000 2.567 180 F HA 0.251 4.777 4.527 -0.001 0.000 0.352 180 F C 1.684 177.291 175.800 -0.322 0.000 1.229 180 F CA -0.951 56.826 58.000 -0.372 0.000 1.228 180 F CB -0.270 38.201 39.000 -0.881 0.000 1.568 180 F HN 0.427 nan 8.300 nan 0.000 0.634 181 T N -1.694 112.888 114.554 0.047 0.000 2.882 181 T HA 0.708 5.057 4.350 -0.001 0.000 0.287 181 T C 0.919 175.800 174.700 0.302 0.000 1.014 181 T CA 0.153 62.325 62.100 0.120 0.000 1.049 181 T CB 1.884 70.795 68.868 0.072 0.000 1.001 181 T HN 0.692 nan 8.240 nan 0.000 0.525 182 G N 0.355 109.321 108.800 0.276 0.000 3.768 182 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.214 182 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.214 182 G C 0.036 175.068 174.900 0.221 0.000 1.058 182 G CA -0.528 44.735 45.100 0.271 0.000 0.890 182 G HN 0.877 nan 8.290 nan 0.000 0.393 183 H N 1.714 120.950 119.070 0.277 0.000 2.790 183 H HA 0.417 4.973 4.556 -0.001 0.000 0.358 183 H C 1.200 176.594 175.328 0.110 0.000 1.103 183 H CA 1.405 57.563 56.048 0.184 0.000 1.426 183 H CB 1.500 31.378 29.762 0.193 0.000 1.424 183 H HN 0.323 nan 8.280 nan 0.000 0.599 184 T N 0.052 114.744 114.554 0.231 0.000 3.215 184 T HA 0.422 4.772 4.350 -0.001 0.000 0.271 184 T C 0.671 175.424 174.700 0.089 0.000 1.012 184 T CA -0.227 61.950 62.100 0.129 0.000 0.899 184 T CB -0.030 68.897 68.868 0.097 0.000 1.089 184 T HN 0.636 nan 8.240 nan 0.000 0.552 185 G N 0.020 108.864 108.800 0.074 0.000 2.720 185 G HA2 0.505 4.465 3.960 -0.001 0.000 0.295 185 G HA3 0.505 4.465 3.960 -0.001 0.000 0.295 185 G C -1.789 173.086 174.900 -0.042 0.000 1.437 185 G CA -0.947 44.162 45.100 0.015 0.000 0.886 185 G HN 0.086 nan 8.290 nan 0.000 0.509 186 D N 0.194 120.571 120.400 -0.037 0.000 2.658 186 D HA 0.136 4.776 4.640 -0.001 0.000 0.230 186 D C 0.728 176.947 176.300 -0.135 0.000 1.118 186 D CA 0.518 54.466 54.000 -0.086 0.000 0.848 186 D CB 1.107 41.911 40.800 0.007 0.000 1.160 186 D HN 0.160 nan 8.370 nan 0.000 0.497 187 V N 4.621 124.428 119.914 -0.178 0.000 2.389 187 V HA -0.000 4.119 4.120 -0.001 0.000 0.264 187 V C 1.193 177.218 176.094 -0.115 0.000 1.049 187 V CA -0.362 61.835 62.300 -0.171 0.000 0.932 187 V CB 1.010 32.775 31.823 -0.096 0.000 1.011 187 V HN 0.478 nan 8.190 nan 0.000 0.475 188 M N 2.258 121.820 119.600 -0.063 0.000 2.357 188 M HA 0.161 4.641 4.480 -0.001 0.000 0.266 188 M C 0.918 177.222 176.300 0.006 0.000 1.095 188 M CA 0.889 56.192 55.300 0.005 0.000 1.156 188 M CB -0.204 32.409 32.600 0.022 0.000 1.365 188 M HN 0.607 nan 8.290 nan 0.000 0.447 189 S N 0.281 115.981 115.700 -0.001 0.000 2.588 189 S HA 0.767 5.236 4.470 -0.001 0.000 0.275 189 S C -1.604 173.013 174.600 0.028 0.000 1.130 189 S CA -0.844 57.362 58.200 0.010 0.000 0.855 189 S CB 1.472 64.681 63.200 0.015 0.000 1.116 189 S HN 0.165 nan 8.310 nan 0.000 0.472 190 L N 0.578 121.815 121.223 0.024 0.000 2.393 190 L HA 0.942 5.281 4.340 -0.001 0.000 0.260 190 L C -0.563 176.345 176.870 0.064 0.000 1.002 190 L CA -0.587 54.295 54.840 0.069 0.000 0.818 190 L CB 1.469 43.536 42.059 0.013 0.000 1.369 190 L HN 0.451 nan 8.230 nan 0.000 0.412 191 S N 1.487 117.261 115.700 0.123 0.000 2.594 191 S HA 0.743 5.212 4.470 -0.001 0.000 0.296 191 S C -1.174 173.664 174.600 0.397 0.000 1.124 191 S CA -0.381 57.923 58.200 0.174 0.000 1.011 191 S CB 0.981 64.203 63.200 0.035 0.000 1.016 191 S HN 0.657 nan 8.310 nan 0.000 0.485 192 L N 4.427 125.861 121.223 0.352 0.000 2.313 192 L HA 0.568 4.908 4.340 -0.001 0.000 0.282 192 L C 0.738 177.824 176.870 0.361 0.000 1.092 192 L CA 0.203 55.251 54.840 0.346 0.000 0.831 192 L CB 0.544 42.721 42.059 0.197 0.000 1.159 192 L HN 0.816 nan 8.230 nan 0.000 0.442 193 A N 6.811 129.752 122.820 0.201 0.000 2.483 193 A HA 0.338 4.657 4.320 -0.001 0.000 0.238 193 A C -1.364 176.133 177.584 -0.145 0.000 1.070 193 A CA -0.754 51.045 52.037 -0.396 0.000 0.770 193 A CB -0.430 18.263 19.000 -0.512 0.000 1.008 193 A HN 0.780 nan 8.150 nan 0.000 0.497 194 P HA -0.255 nan 4.420 nan 0.000 0.222 194 P C 0.569 177.854 177.300 -0.026 0.000 1.157 194 P CA 2.101 65.162 63.100 -0.065 0.000 0.905 194 P CB -0.023 31.621 31.700 -0.093 0.000 0.792 195 D N -2.317 118.059 120.400 -0.040 0.000 2.328 195 D HA -0.036 4.603 4.640 -0.001 0.000 0.226 195 D C 0.428 176.745 176.300 0.028 0.000 1.066 195 D CA 1.156 55.154 54.000 -0.004 0.000 0.861 195 D CB -1.568 39.227 40.800 -0.009 0.000 0.912 195 D HN 0.264 nan 8.370 nan 0.000 0.521 196 T N -2.347 112.232 114.554 0.042 0.000 4.242 196 T HA -0.395 3.954 4.350 -0.001 0.000 0.327 196 T C 1.162 175.926 174.700 0.107 0.000 0.837 196 T CA 1.580 63.733 62.100 0.089 0.000 1.949 196 T CB -2.309 66.614 68.868 0.091 0.000 1.943 196 T HN 0.532 nan 8.240 nan 0.000 0.863 197 R N 0.590 121.138 120.500 0.080 0.000 2.093 197 R HA 0.322 4.661 4.340 -0.001 0.000 0.224 197 R C 0.785 177.172 176.300 0.146 0.000 1.101 197 R CA 1.503 57.658 56.100 0.092 0.000 0.979 197 R CB -0.133 30.196 30.300 0.049 0.000 0.877 197 R HN 0.700 nan 8.270 nan 0.000 0.441 198 L N -3.277 118.042 121.223 0.159 0.000 2.654 198 L HA 0.642 4.981 4.340 -0.001 0.000 0.257 198 L C -0.942 176.145 176.870 0.362 0.000 1.093 198 L CA -1.521 53.453 54.840 0.223 0.000 0.903 198 L CB 1.058 43.192 42.059 0.125 0.000 1.520 198 L HN 0.022 nan 8.230 nan 0.000 0.402 199 F N -1.158 118.936 119.950 0.241 0.000 2.668 199 F HA 0.936 5.462 4.527 -0.001 0.000 0.309 199 F C -1.027 174.931 175.800 0.263 0.000 1.117 199 F CA -1.179 57.006 58.000 0.308 0.000 0.951 199 F CB 1.156 40.234 39.000 0.130 0.000 1.323 199 F HN 0.565 nan 8.300 nan 0.000 0.451 200 V N 0.110 120.110 119.914 0.143 0.000 2.815 200 V HA 0.942 5.062 4.120 -0.001 0.000 0.314 200 V C -0.573 175.568 176.094 0.078 0.000 1.064 200 V CA -0.488 61.702 62.300 -0.183 0.000 0.952 200 V CB 1.100 32.336 31.823 -0.978 0.000 1.020 200 V HN 1.321 nan 8.190 nan 0.000 0.439 201 S N 1.061 116.862 115.700 0.168 0.000 2.614 201 S HA 0.803 5.272 4.470 -0.001 0.000 0.288 201 S C -0.149 174.602 174.600 0.252 0.000 1.137 201 S CA -0.067 58.305 58.200 0.286 0.000 0.992 201 S CB 1.181 64.700 63.200 0.532 0.000 1.026 201 S HN 1.698 nan 8.310 nan 0.000 0.486 202 G N 1.113 109.973 108.800 0.099 0.000 2.377 202 G HA2 0.735 4.695 3.960 -0.001 0.000 0.299 202 G HA3 0.735 4.695 3.960 -0.001 0.000 0.299 202 G C -0.224 174.628 174.900 -0.080 0.000 1.150 202 G CA -0.433 44.701 45.100 0.057 0.000 0.847 202 G HN 1.277 nan 8.290 nan 0.000 0.501 203 A N 0.561 123.277 122.820 -0.174 0.000 2.524 203 A HA 0.553 4.872 4.320 -0.001 0.000 0.286 203 A C 0.794 178.308 177.584 -0.116 0.000 1.203 203 A CA -0.405 51.460 52.037 -0.287 0.000 0.736 203 A CB 0.751 19.279 19.000 -0.787 0.000 1.322 203 A HN 0.791 nan 8.150 nan 0.000 0.424 204 C N 0.523 119.772 119.300 -0.086 0.000 2.522 204 C HA 0.039 4.498 4.460 -0.001 0.000 0.271 204 C C 1.359 176.353 174.990 0.007 0.000 1.425 204 C CA 1.022 60.029 59.018 -0.017 0.000 1.751 204 C CB -1.582 26.163 27.740 0.009 0.000 1.775 204 C HN 0.860 nan 8.230 nan 0.000 0.557 205 D N 0.416 120.819 120.400 0.005 0.000 2.319 205 D HA 0.240 4.880 4.640 -0.001 0.000 0.230 205 D C 1.190 177.538 176.300 0.080 0.000 1.094 205 D CA 0.752 54.786 54.000 0.055 0.000 0.856 205 D CB -0.453 40.404 40.800 0.095 0.000 0.915 205 D HN 0.296 nan 8.370 nan 0.000 0.517 206 A N -0.505 122.359 122.820 0.073 0.000 2.847 206 A HA -0.145 4.175 4.320 -0.001 0.000 0.263 206 A C 0.645 178.330 177.584 0.168 0.000 1.391 206 A CA 0.989 53.099 52.037 0.122 0.000 0.866 206 A CB -2.397 16.680 19.000 0.130 0.000 1.057 206 A HN 0.935 nan 8.150 nan 0.000 0.673 207 S N -1.485 114.311 115.700 0.160 0.000 2.548 207 S HA 0.922 5.391 4.470 -0.001 0.000 0.286 207 S C -0.276 174.489 174.600 0.274 0.000 1.098 207 S CA 0.190 58.505 58.200 0.192 0.000 0.930 207 S CB 2.074 65.379 63.200 0.176 0.000 1.070 207 S HN 2.044 nan 8.310 nan 0.000 0.480 208 A N 2.156 125.104 122.820 0.214 0.000 2.311 208 A HA 0.889 5.208 4.320 -0.001 0.000 0.334 208 A C -0.397 177.308 177.584 0.202 0.000 1.139 208 A CA -0.830 51.347 52.037 0.233 0.000 0.830 208 A CB 1.067 20.164 19.000 0.162 0.000 1.234 208 A HN 0.857 nan 8.150 nan 0.000 0.483 209 K N -0.063 120.385 120.400 0.080 0.000 2.482 209 K HA 0.568 4.887 4.320 -0.001 0.000 0.257 209 K C -1.946 174.393 176.600 -0.435 0.000 0.969 209 K CA -0.794 55.325 56.287 -0.280 0.000 0.842 209 K CB 2.341 34.417 32.500 -0.707 0.000 1.359 209 K HN 0.449 nan 8.250 nan 0.000 0.441 210 L N 1.808 122.666 121.223 -0.608 0.000 2.322 210 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 210 L C -1.887 174.479 176.870 -0.839 0.000 1.014 210 L CA -0.087 54.481 54.840 -0.454 0.000 0.815 210 L CB 0.747 42.768 42.059 -0.063 0.000 1.247 210 L HN 0.537 nan 8.230 nan 0.000 0.421 211 W N 3.260 124.292 121.300 -0.446 0.000 2.915 211 W HA 0.397 5.056 4.660 -0.001 0.000 0.337 211 W C -0.521 175.853 176.519 -0.242 0.000 1.102 211 W CA -0.634 56.447 57.345 -0.438 0.000 1.224 211 W CB 1.228 30.104 29.460 -0.974 0.000 1.416 211 W HN 0.408 nan 8.180 nan 0.000 0.503 212 D N 1.932 122.465 120.400 0.221 0.000 2.347 212 D HA 0.138 4.777 4.640 -0.001 0.000 0.235 212 D C 0.968 177.496 176.300 0.380 0.000 1.149 212 D CA 0.017 54.146 54.000 0.216 0.000 0.850 212 D CB 1.986 42.877 40.800 0.153 0.000 1.061 212 D HN 0.236 nan 8.370 nan 0.000 0.487 213 V N 5.014 125.154 119.914 0.377 0.000 2.282 213 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 213 V C 2.521 178.830 176.094 0.358 0.000 1.057 213 V CA 1.619 64.211 62.300 0.488 0.000 1.032 213 V CB -0.424 31.621 31.823 0.371 0.000 0.645 213 V HN 0.474 nan 8.190 nan 0.000 0.447 214 R N -0.017 120.617 120.500 0.223 0.000 2.090 214 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 214 R C 2.183 178.548 176.300 0.108 0.000 1.110 214 R CA 1.125 57.308 56.100 0.139 0.000 0.973 214 R CB -0.367 29.994 30.300 0.101 0.000 0.869 214 R HN 0.516 nan 8.270 nan 0.000 0.440 215 E N -0.943 119.334 120.200 0.128 0.000 2.299 215 E HA 0.086 4.436 4.350 -0.001 0.000 0.193 215 E C 0.814 177.463 176.600 0.082 0.000 0.998 215 E CA 0.861 57.314 56.400 0.089 0.000 0.851 215 E CB -0.034 29.718 29.700 0.085 0.000 0.795 215 E HN 0.450 nan 8.360 nan 0.000 0.492 216 G N 1.782 110.679 108.800 0.163 0.000 2.283 216 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 216 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 216 G C 0.278 175.242 174.900 0.106 0.000 1.029 216 G CA 1.004 46.105 45.100 0.003 0.000 0.840 216 G HN 0.109 nan 8.290 nan 0.000 0.505 217 M N -1.543 118.234 119.600 0.295 0.000 2.631 217 M HA 0.387 4.867 4.480 -0.001 0.000 0.288 217 M C 0.204 176.673 176.300 0.283 0.000 1.260 217 M CA -0.745 54.722 55.300 0.280 0.000 0.842 217 M CB 2.124 34.787 32.600 0.104 0.000 1.743 217 M HN 0.244 nan 8.290 nan 0.000 0.461 218 C N 2.575 121.895 119.300 0.034 0.000 2.482 218 C HA 0.344 4.803 4.460 -0.001 0.000 0.378 218 C C 1.504 176.284 174.990 -0.351 0.000 1.284 218 C CA -0.215 58.485 59.018 -0.529 0.000 1.826 218 C CB -0.091 27.113 27.740 -0.893 0.000 2.473 218 C HN 0.863 nan 8.230 nan 0.000 0.562 219 R N 2.741 123.028 120.500 -0.355 0.000 2.040 219 R HA 0.106 4.445 4.340 -0.001 0.000 0.219 219 R C 0.462 176.594 176.300 -0.281 0.000 1.216 219 R CA 0.763 56.730 56.100 -0.222 0.000 0.952 219 R CB -0.225 30.000 30.300 -0.126 0.000 0.833 219 R HN 0.720 nan 8.270 nan 0.000 0.456 220 Q N -0.028 119.575 119.800 -0.329 0.000 2.297 220 Q HA 0.340 4.679 4.340 -0.001 0.000 0.269 220 Q C -1.153 174.464 176.000 -0.638 0.000 1.051 220 Q CA -0.361 55.156 55.803 -0.477 0.000 0.869 220 Q CB 2.547 30.971 28.738 -0.524 0.000 1.346 220 Q HN 0.023 nan 8.270 nan 0.000 0.457 221 T N 1.551 115.653 114.554 -0.754 0.000 2.890 221 T HA 0.487 4.836 4.350 -0.001 0.000 0.295 221 T C -1.292 173.024 174.700 -0.639 0.000 0.993 221 T CA -0.497 61.267 62.100 -0.561 0.000 0.979 221 T CB 0.211 68.869 68.868 -0.351 0.000 0.967 221 T HN 0.249 nan 8.240 nan 0.000 0.441 222 F N 2.618 122.463 119.950 -0.175 0.000 2.420 222 F HA 0.627 5.153 4.527 -0.001 0.000 0.342 222 F C 1.254 176.921 175.800 -0.221 0.000 1.113 222 F CA -0.759 57.078 58.000 -0.271 0.000 1.059 222 F CB 1.478 40.092 39.000 -0.643 0.000 1.128 222 F HN 0.490 nan 8.300 nan 0.000 0.475 223 T N -1.541 113.059 114.554 0.076 0.000 2.907 223 T HA 0.821 5.170 4.350 -0.001 0.000 0.290 223 T C 0.378 175.225 174.700 0.245 0.000 1.066 223 T CA -0.272 61.904 62.100 0.126 0.000 1.012 223 T CB 1.859 70.775 68.868 0.078 0.000 1.184 223 T HN 0.936 nan 8.240 nan 0.000 0.522 224 G N -0.391 108.523 108.800 0.190 0.000 3.211 224 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.202 224 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.202 224 G C -0.065 174.893 174.900 0.096 0.000 1.035 224 G CA -0.549 44.632 45.100 0.135 0.000 0.846 224 G HN 0.925 nan 8.290 nan 0.000 0.464 225 H N 1.465 120.650 119.070 0.193 0.000 2.848 225 H HA 0.331 4.886 4.556 -0.001 0.000 0.341 225 H C 0.947 176.328 175.328 0.089 0.000 1.060 225 H CA 0.600 56.728 56.048 0.134 0.000 1.444 225 H CB 1.215 31.066 29.762 0.149 0.000 1.446 225 H HN 0.478 nan 8.280 nan 0.000 0.583 226 E N 1.152 121.489 120.200 0.228 0.000 2.489 226 E HA 0.077 4.426 4.350 -0.001 0.000 0.193 226 E C 0.211 176.872 176.600 0.101 0.000 1.057 226 E CA 0.001 56.479 56.400 0.130 0.000 0.866 226 E CB 0.590 30.349 29.700 0.098 0.000 0.916 226 E HN 0.298 nan 8.360 nan 0.000 0.500 227 S N -0.480 115.281 115.700 0.102 0.000 2.703 227 S HA 0.120 4.589 4.470 -0.001 0.000 0.273 227 S C -1.661 172.946 174.600 0.012 0.000 1.178 227 S CA -1.015 57.212 58.200 0.045 0.000 0.838 227 S CB 0.667 63.881 63.200 0.023 0.000 1.178 227 S HN -0.056 nan 8.310 nan 0.000 0.494 228 D N 1.197 121.591 120.400 -0.009 0.000 2.406 228 D HA 0.252 4.891 4.640 -0.001 0.000 0.234 228 D C -0.254 175.990 176.300 -0.094 0.000 1.196 228 D CA 0.785 54.769 54.000 -0.027 0.000 0.881 228 D CB 0.090 40.882 40.800 -0.013 0.000 1.205 228 D HN 0.450 nan 8.370 nan 0.000 0.453 229 I N 1.742 122.267 120.570 -0.074 0.000 2.406 229 I HA 0.142 4.311 4.170 -0.001 0.000 0.290 229 I C 0.780 176.866 176.117 -0.052 0.000 0.999 229 I CA -0.568 60.674 61.300 -0.098 0.000 1.124 229 I CB 1.332 39.326 38.000 -0.010 0.000 1.289 229 I HN 0.140 nan 8.210 nan 0.000 0.441 230 N N 4.311 122.975 118.700 -0.060 0.000 2.294 230 N HA 0.267 5.006 4.740 -0.001 0.000 0.186 230 N C 0.022 175.521 175.510 -0.018 0.000 1.107 230 N CA 0.137 53.170 53.050 -0.028 0.000 0.884 230 N CB 1.375 39.839 38.487 -0.039 0.000 1.030 230 N HN 0.598 nan 8.380 nan 0.000 0.482 231 A N 0.601 123.406 122.820 -0.025 0.000 2.449 231 A HA 0.759 5.078 4.320 -0.001 0.000 0.302 231 A C -1.279 176.323 177.584 0.030 0.000 1.048 231 A CA -0.506 51.528 52.037 -0.006 0.000 0.708 231 A CB 1.695 20.672 19.000 -0.037 0.000 1.274 231 A HN 0.101 nan 8.150 nan 0.000 0.410 232 I N 0.750 121.344 120.570 0.040 0.000 2.722 232 I HA 0.653 4.823 4.170 -0.001 0.000 0.295 232 I C -1.469 174.685 176.117 0.062 0.000 1.161 232 I CA -0.362 60.974 61.300 0.059 0.000 1.032 232 I CB 1.909 39.894 38.000 -0.025 0.000 1.244 232 I HN 0.807 nan 8.210 nan 0.000 0.421 233 C N 6.680 126.064 119.300 0.139 0.000 2.811 233 C HA 0.505 4.964 4.460 -0.001 0.000 0.352 233 C C -0.826 174.423 174.990 0.431 0.000 1.098 233 C CA -0.648 58.511 59.018 0.236 0.000 1.295 233 C CB 0.955 28.834 27.740 0.231 0.000 1.758 233 C HN 0.624 nan 8.230 nan 0.000 0.488 234 F N 4.082 124.273 119.950 0.403 0.000 2.495 234 F HA 0.349 4.875 4.527 -0.001 0.000 0.365 234 F C 0.353 176.338 175.800 0.308 0.000 1.090 234 F CA 0.071 58.298 58.000 0.380 0.000 1.235 234 F CB 0.380 39.513 39.000 0.221 0.000 1.119 234 F HN 0.594 nan 8.300 nan 0.000 0.562 235 F N 7.758 127.842 119.950 0.224 0.000 2.538 235 F HA 0.188 4.714 4.527 -0.001 0.000 0.371 235 F C -1.132 174.571 175.800 -0.162 0.000 1.087 235 F CA -2.335 55.354 58.000 -0.518 0.000 1.250 235 F CB 0.499 39.255 39.000 -0.407 0.000 1.110 235 F HN 0.363 nan 8.300 nan 0.000 0.570 236 P HA -0.352 nan 4.420 nan 0.000 0.222 236 P C 0.759 177.936 177.300 -0.205 0.000 1.154 236 P CA 2.334 65.204 63.100 -0.383 0.000 0.874 236 P CB -0.315 31.085 31.700 -0.499 0.000 0.787 237 N N -0.899 117.712 118.700 -0.150 0.000 2.459 237 N HA -0.009 4.730 4.740 -0.001 0.000 0.181 237 N C 1.476 177.000 175.510 0.024 0.000 1.046 237 N CA 1.556 54.611 53.050 0.010 0.000 0.904 237 N CB -1.218 37.345 38.487 0.127 0.000 0.964 237 N HN 0.318 nan 8.380 nan 0.000 0.444 238 G N -0.449 108.382 108.800 0.051 0.000 2.175 238 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 238 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 238 G C 0.308 175.246 174.900 0.063 0.000 0.982 238 G CA 0.264 45.308 45.100 -0.094 0.000 0.641 238 G HN 0.547 nan 8.290 nan 0.000 0.527 239 N N 0.563 119.377 118.700 0.191 0.000 2.214 239 N HA 0.585 5.324 4.740 -0.001 0.000 0.214 239 N C 0.353 175.984 175.510 0.203 0.000 1.132 239 N CA 0.594 53.753 53.050 0.182 0.000 0.856 239 N CB 0.701 39.252 38.487 0.108 0.000 1.020 239 N HN 0.896 nan 8.380 nan 0.000 0.509 240 A N 0.609 123.624 122.820 0.325 0.000 2.586 240 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 240 A C -1.889 175.984 177.584 0.482 0.000 1.086 240 A CA -0.753 51.405 52.037 0.202 0.000 0.665 240 A CB 0.889 19.811 19.000 -0.131 0.000 1.279 240 A HN 0.171 nan 8.150 nan 0.000 0.423 241 F N -2.205 117.848 119.950 0.171 0.000 2.693 241 F HA 0.869 5.395 4.527 -0.001 0.000 0.309 241 F C -0.390 175.600 175.800 0.317 0.000 1.129 241 F CA -0.613 57.523 58.000 0.225 0.000 0.948 241 F CB 1.088 39.952 39.000 -0.227 0.000 1.315 241 F HN 1.242 nan 8.300 nan 0.000 0.447 242 A N 1.142 124.340 122.820 0.630 0.000 2.340 242 A HA 0.869 5.188 4.320 -0.001 0.000 0.331 242 A C -0.558 177.233 177.584 0.346 0.000 1.140 242 A CA -0.244 51.983 52.037 0.317 0.000 0.801 242 A CB 1.053 20.003 19.000 -0.082 0.000 1.234 242 A HN 1.244 nan 8.150 nan 0.000 0.469 243 T N -0.689 114.062 114.554 0.329 0.000 2.876 243 T HA 0.730 5.079 4.350 -0.001 0.000 0.289 243 T C 0.016 174.849 174.700 0.221 0.000 1.014 243 T CA -0.104 62.202 62.100 0.343 0.000 0.986 243 T CB 1.693 70.907 68.868 0.577 0.000 1.021 243 T HN 1.257 nan 8.240 nan 0.000 0.458 244 G N 0.399 109.230 108.800 0.051 0.000 2.388 244 G HA2 0.588 4.547 3.960 -0.001 0.000 0.330 244 G HA3 0.588 4.547 3.960 -0.001 0.000 0.330 244 G C -0.866 173.909 174.900 -0.209 0.000 1.142 244 G CA -0.658 44.393 45.100 -0.082 0.000 0.908 244 G HN 0.897 nan 8.290 nan 0.000 0.473 245 S N -0.031 115.493 115.700 -0.293 0.000 2.627 245 S HA 0.372 4.842 4.470 -0.001 0.000 0.283 245 S C 0.247 174.736 174.600 -0.184 0.000 1.127 245 S CA -0.629 57.338 58.200 -0.388 0.000 0.863 245 S CB 1.905 64.509 63.200 -0.993 0.000 1.121 245 S HN 0.421 nan 8.310 nan 0.000 0.479 246 D N 1.396 121.718 120.400 -0.130 0.000 2.219 246 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 246 D C 0.961 177.253 176.300 -0.014 0.000 0.970 246 D CA 1.119 55.088 54.000 -0.051 0.000 0.851 246 D CB -0.187 40.598 40.800 -0.026 0.000 0.943 246 D HN 0.767 nan 8.370 nan 0.000 0.488 247 D N -0.033 120.360 120.400 -0.011 0.000 2.370 247 D HA 0.066 4.705 4.640 -0.001 0.000 0.256 247 D C 0.955 177.299 176.300 0.074 0.000 1.197 247 D CA 0.760 54.790 54.000 0.049 0.000 0.922 247 D CB -0.440 40.421 40.800 0.101 0.000 0.911 247 D HN 0.080 nan 8.370 nan 0.000 0.517 248 A N -1.091 121.769 122.820 0.067 0.000 3.132 248 A HA -0.192 4.127 4.320 -0.001 0.000 0.266 248 A C 0.858 178.549 177.584 0.178 0.000 1.216 248 A CA 1.609 53.728 52.037 0.136 0.000 0.985 248 A CB -2.705 16.377 19.000 0.137 0.000 1.102 248 A HN 0.793 nan 8.150 nan 0.000 0.833 249 T N -3.279 111.359 114.554 0.140 0.000 2.932 249 T HA 0.672 5.021 4.350 -0.001 0.000 0.289 249 T C -0.182 174.628 174.700 0.183 0.000 1.039 249 T CA -0.307 61.888 62.100 0.158 0.000 1.024 249 T CB 2.133 71.094 68.868 0.155 0.000 1.090 249 T HN 0.866 nan 8.240 nan 0.000 0.496 250 C N 1.200 120.552 119.300 0.086 0.000 2.435 250 C HA 0.841 5.300 4.460 -0.001 0.000 0.333 250 C C 0.184 175.248 174.990 0.122 0.000 1.202 250 C CA -0.751 58.310 59.018 0.071 0.000 1.830 250 C CB 0.880 28.527 27.740 -0.155 0.000 2.326 250 C HN 0.941 nan 8.230 nan 0.000 0.507 251 R N 1.477 122.045 120.500 0.113 0.000 2.604 251 R HA 0.588 4.928 4.340 -0.001 0.000 0.281 251 R C -1.591 174.589 176.300 -0.200 0.000 1.020 251 R CA -0.719 55.283 56.100 -0.164 0.000 0.899 251 R CB 1.718 31.665 30.300 -0.588 0.000 1.205 251 R HN 0.550 nan 8.270 nan 0.000 0.450 252 L N 3.587 124.668 121.223 -0.238 0.000 2.275 252 L HA 0.535 4.875 4.340 -0.001 0.000 0.288 252 L C -1.527 174.973 176.870 -0.617 0.000 1.046 252 L CA 0.161 54.879 54.840 -0.204 0.000 0.805 252 L CB 0.477 42.570 42.059 0.058 0.000 1.193 252 L HN 0.441 nan 8.230 nan 0.000 0.426 253 F N 3.118 122.703 119.950 -0.608 0.000 2.508 253 F HA 0.422 4.949 4.527 -0.001 0.000 0.325 253 F C 0.240 175.665 175.800 -0.625 0.000 1.090 253 F CA -0.632 56.934 58.000 -0.723 0.000 0.945 253 F CB 1.596 39.828 39.000 -1.281 0.000 1.156 253 F HN 0.438 nan 8.300 nan 0.000 0.463 254 D N 2.914 123.226 120.400 -0.147 0.000 2.168 254 D HA 0.306 4.945 4.640 -0.001 0.000 0.246 254 D C 0.755 177.110 176.300 0.092 0.000 1.050 254 D CA -0.158 53.806 54.000 -0.061 0.000 0.857 254 D CB 1.646 42.423 40.800 -0.039 0.000 1.169 254 D HN 0.502 nan 8.370 nan 0.000 0.453 255 L N 3.178 124.487 121.223 0.143 0.000 2.007 255 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 255 L C 2.570 179.581 176.870 0.234 0.000 1.073 255 L CA 0.815 55.835 54.840 0.300 0.000 0.744 255 L CB -0.204 42.035 42.059 0.301 0.000 0.898 255 L HN 0.341 nan 8.230 nan 0.000 0.435 256 R N 0.141 120.726 120.500 0.142 0.000 2.105 256 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 256 R C 2.182 178.530 176.300 0.081 0.000 1.135 256 R CA 1.466 57.622 56.100 0.094 0.000 0.967 256 R CB -0.480 29.857 30.300 0.062 0.000 0.861 256 R HN 0.365 nan 8.270 nan 0.000 0.442 257 A N 0.519 123.388 122.820 0.082 0.000 2.208 257 A HA -0.035 4.284 4.320 -0.001 0.000 0.209 257 A C 0.320 177.966 177.584 0.103 0.000 1.161 257 A CA 0.569 52.645 52.037 0.065 0.000 0.782 257 A CB -0.060 18.961 19.000 0.035 0.000 0.816 257 A HN 0.399 nan 8.150 nan 0.000 0.477 258 D N -0.709 119.802 120.400 0.185 0.000 2.686 258 D HA -0.191 4.448 4.640 -0.001 0.000 0.235 258 D C 0.121 176.574 176.300 0.255 0.000 1.160 258 D CA 1.635 55.777 54.000 0.236 0.000 0.645 258 D CB -1.297 39.528 40.800 0.043 0.000 1.039 258 D HN 0.895 nan 8.370 nan 0.000 0.423 259 Q N -1.900 118.113 119.800 0.354 0.000 2.829 259 Q HA 0.254 4.593 4.340 -0.001 0.000 0.296 259 Q C -1.067 175.080 176.000 0.245 0.000 0.893 259 Q CA -1.158 54.837 55.803 0.319 0.000 0.772 259 Q CB 0.541 29.361 28.738 0.137 0.000 1.489 259 Q HN 0.138 nan 8.270 nan 0.000 0.420 260 E N 0.748 121.045 120.200 0.161 0.000 2.360 260 E HA 0.152 4.501 4.350 -0.001 0.000 0.269 260 E C -0.329 176.116 176.600 -0.259 0.000 1.022 260 E CA -0.023 56.195 56.400 -0.304 0.000 0.887 260 E CB 0.632 30.040 29.700 -0.487 0.000 0.990 260 E HN 0.640 nan 8.360 nan 0.000 0.426 261 L N 3.575 124.594 121.223 -0.339 0.000 2.467 261 L HA 0.331 4.671 4.340 -0.001 0.000 0.213 261 L C 0.863 177.552 176.870 -0.302 0.000 1.053 261 L CA 0.120 54.810 54.840 -0.249 0.000 0.847 261 L CB 0.375 42.308 42.059 -0.210 0.000 1.075 261 L HN 0.605 nan 8.230 nan 0.000 0.479 262 M N -0.984 118.364 119.600 -0.419 0.000 2.578 262 M HA 0.389 4.868 4.480 -0.001 0.000 0.276 262 M C -1.593 174.296 176.300 -0.686 0.000 1.245 262 M CA -0.207 54.770 55.300 -0.538 0.000 0.871 262 M CB 2.959 35.193 32.600 -0.610 0.000 1.722 262 M HN -0.273 nan 8.290 nan 0.000 0.473 263 T N 2.371 116.498 114.554 -0.712 0.000 2.824 263 T HA 0.571 4.920 4.350 -0.001 0.000 0.282 263 T C -1.783 172.469 174.700 -0.746 0.000 0.993 263 T CA -0.223 61.529 62.100 -0.580 0.000 0.967 263 T CB 0.668 69.327 68.868 -0.348 0.000 0.960 263 T HN 0.421 nan 8.240 nan 0.000 0.441 264 Y N 2.354 122.378 120.300 -0.459 0.000 2.478 264 Y HA 0.546 5.095 4.550 -0.001 0.000 0.329 264 Y C 0.872 176.289 175.900 -0.806 0.000 0.967 264 Y CA -0.824 56.772 58.100 -0.840 0.000 1.255 264 Y CB 0.750 38.398 38.460 -1.354 0.000 1.103 264 Y HN 0.687 nan 8.280 nan 0.000 0.497 265 S N 1.197 116.732 115.700 -0.276 0.000 2.697 265 S HA 0.822 5.292 4.470 -0.001 0.000 0.289 265 S C -1.681 173.186 174.600 0.445 0.000 1.149 265 S CA -0.847 57.413 58.200 0.100 0.000 0.850 265 S CB 2.761 65.995 63.200 0.057 0.000 1.151 265 S HN 0.680 nan 8.310 nan 0.000 0.491 266 H N -0.229 119.007 119.070 0.275 0.000 3.151 266 H HA 0.368 4.923 4.556 -0.001 0.000 0.333 266 H C -1.831 173.563 175.328 0.110 0.000 1.093 266 H CA -0.356 55.816 56.048 0.207 0.000 1.342 266 H CB 1.034 30.937 29.762 0.235 0.000 1.983 266 H HN 0.651 nan 8.280 nan 0.000 0.503 267 D N 2.908 123.092 120.400 -0.360 0.000 2.361 267 D HA 0.073 4.712 4.640 -0.001 0.000 0.239 267 D C 0.307 176.287 176.300 -0.532 0.000 1.200 267 D CA 0.482 54.287 54.000 -0.325 0.000 0.915 267 D CB 0.410 41.076 40.800 -0.222 0.000 1.170 267 D HN 0.699 nan 8.370 nan 0.000 0.444 268 N N -0.709 117.834 118.700 -0.260 0.000 2.829 268 N HA -0.180 4.560 4.740 -0.001 0.000 0.250 268 N C -0.903 174.532 175.510 -0.125 0.000 1.090 268 N CA 0.525 53.462 53.050 -0.189 0.000 0.781 268 N CB -1.189 37.177 38.487 -0.203 0.000 1.124 268 N HN 0.445 nan 8.380 nan 0.000 0.559 269 I N 0.725 121.242 120.570 -0.088 0.000 2.588 269 I HA 0.223 4.392 4.170 -0.001 0.000 0.278 269 I C 0.345 176.482 176.117 0.032 0.000 1.144 269 I CA -0.229 61.059 61.300 -0.020 0.000 1.074 269 I CB 0.907 38.925 38.000 0.031 0.000 1.235 269 I HN -0.064 nan 8.210 nan 0.000 0.472 270 I N 3.539 124.124 120.570 0.025 0.000 4.240 270 I HA 0.095 4.265 4.170 -0.001 0.000 0.331 270 I C 1.053 177.208 176.117 0.063 0.000 1.381 270 I CA -0.137 61.191 61.300 0.045 0.000 1.136 270 I CB 0.325 38.335 38.000 0.017 0.000 1.137 270 I HN 0.520 nan 8.210 nan 0.000 0.411 271 C N 0.897 120.245 119.300 0.080 0.000 2.563 271 C HA 0.740 5.199 4.460 -0.001 0.000 0.358 271 C C 1.340 176.401 174.990 0.118 0.000 1.336 271 C CA -0.711 58.355 59.018 0.079 0.000 2.454 271 C CB -0.010 27.760 27.740 0.050 0.000 2.448 271 C HN 0.372 nan 8.230 nan 0.000 0.670 272 G N 0.288 109.115 108.800 0.045 0.000 2.606 272 G HA2 0.511 4.471 3.960 -0.001 0.000 0.252 272 G HA3 0.511 4.471 3.960 -0.001 0.000 0.252 272 G C -0.848 173.999 174.900 -0.088 0.000 1.206 272 G CA -0.509 44.586 45.100 -0.010 0.000 0.861 272 G HN 0.730 nan 8.290 nan 0.000 0.561 273 I N -0.112 120.333 120.570 -0.208 0.000 2.392 273 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 273 I C 1.553 177.507 176.117 -0.271 0.000 0.985 273 I CA -0.225 60.815 61.300 -0.434 0.000 1.221 273 I CB 2.121 39.834 38.000 -0.477 0.000 1.366 273 I HN 0.642 nan 8.210 nan 0.000 0.467 274 T N -0.392 114.002 114.554 -0.267 0.000 3.015 274 T HA 0.258 4.607 4.350 -0.001 0.000 0.250 274 T C 0.426 175.049 174.700 -0.129 0.000 1.057 274 T CA 0.377 62.373 62.100 -0.173 0.000 1.066 274 T CB -0.003 68.751 68.868 -0.191 0.000 0.959 274 T HN 0.582 nan 8.240 nan 0.000 0.488 275 S N 0.548 116.155 115.700 -0.156 0.000 2.537 275 S HA 0.701 5.170 4.470 -0.001 0.000 0.271 275 S C -1.010 173.521 174.600 -0.114 0.000 1.148 275 S CA -0.569 57.573 58.200 -0.096 0.000 0.868 275 S CB 1.891 65.057 63.200 -0.057 0.000 1.115 275 S HN 0.929 nan 8.310 nan 0.000 0.461 276 V N -1.449 118.419 119.914 -0.077 0.000 3.001 276 V HA 1.040 5.159 4.120 -0.001 0.000 0.314 276 V C -0.270 175.781 176.094 -0.071 0.000 1.099 276 V CA -0.507 61.726 62.300 -0.112 0.000 0.989 276 V CB 1.402 33.136 31.823 -0.149 0.000 1.040 276 V HN 1.219 nan 8.190 nan 0.000 0.434 277 S N 0.902 116.520 115.700 -0.137 0.000 2.565 277 S HA 0.778 5.247 4.470 -0.001 0.000 0.274 277 S C -1.781 172.738 174.600 -0.134 0.000 1.144 277 S CA -0.406 57.772 58.200 -0.037 0.000 0.849 277 S CB 1.312 64.554 63.200 0.070 0.000 1.103 277 S HN 0.718 nan 8.310 nan 0.000 0.455 278 F N 2.246 122.243 119.950 0.078 0.000 2.507 278 F HA 0.560 5.086 4.527 -0.001 0.000 0.327 278 F C 1.079 176.893 175.800 0.023 0.000 1.068 278 F CA -0.359 57.671 58.000 0.051 0.000 0.965 278 F CB 1.810 40.829 39.000 0.031 0.000 1.192 278 F HN 0.585 nan 8.300 nan 0.000 0.476 279 S N 1.553 117.399 115.700 0.244 0.000 2.600 279 S HA 0.141 4.610 4.470 -0.001 0.000 0.265 279 S C 1.280 175.915 174.600 0.060 0.000 1.325 279 S CA -0.758 57.515 58.200 0.122 0.000 1.002 279 S CB 0.942 64.204 63.200 0.103 0.000 0.921 279 S HN 0.645 nan 8.310 nan 0.000 0.554 280 K N 1.087 121.498 120.400 0.018 0.000 2.107 280 K HA -0.181 4.138 4.320 -0.001 0.000 0.211 280 K C 2.307 178.865 176.600 -0.069 0.000 1.049 280 K CA 2.247 58.519 56.287 -0.026 0.000 0.927 280 K CB -1.008 31.477 32.500 -0.026 0.000 0.714 280 K HN 0.867 nan 8.250 nan 0.000 0.452 281 S N -2.022 113.645 115.700 -0.055 0.000 2.478 281 S HA 0.095 4.564 4.470 -0.001 0.000 0.222 281 S C 1.391 175.869 174.600 -0.204 0.000 1.008 281 S CA 0.975 59.120 58.200 -0.091 0.000 0.928 281 S CB 0.356 63.545 63.200 -0.019 0.000 0.781 281 S HN 0.449 nan 8.310 nan 0.000 0.518 282 G N 1.497 110.199 108.800 -0.164 0.000 2.157 282 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.239 282 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.239 282 G C 0.833 175.863 174.900 0.217 0.000 0.982 282 G CA 0.411 45.338 45.100 -0.289 0.000 0.650 282 G HN 0.564 nan 8.290 nan 0.000 0.527 283 R N 0.075 120.690 120.500 0.191 0.000 2.093 283 R HA 0.325 4.664 4.340 -0.001 0.000 0.224 283 R C 1.147 177.601 176.300 0.257 0.000 1.101 283 R CA 1.080 57.319 56.100 0.232 0.000 0.979 283 R CB -0.236 30.151 30.300 0.145 0.000 0.877 283 R HN 0.455 nan 8.270 nan 0.000 0.441 284 L N 1.227 122.590 121.223 0.234 0.000 2.309 284 L HA 0.421 4.761 4.340 -0.001 0.000 0.282 284 L C -0.954 176.026 176.870 0.184 0.000 1.036 284 L CA -1.275 53.678 54.840 0.188 0.000 0.806 284 L CB 1.701 43.833 42.059 0.123 0.000 1.220 284 L HN 0.011 nan 8.230 nan 0.000 0.429 285 L N 4.512 125.763 121.223 0.046 0.000 2.325 285 L HA 0.526 4.865 4.340 -0.001 0.000 0.281 285 L C -0.919 175.925 176.870 -0.043 0.000 1.004 285 L CA -0.134 54.574 54.840 -0.219 0.000 0.823 285 L CB 1.365 43.110 42.059 -0.523 0.000 1.236 285 L HN 0.395 nan 8.230 nan 0.000 0.415 286 L N 5.489 126.663 121.223 -0.081 0.000 2.287 286 L HA 0.799 5.138 4.340 -0.001 0.000 0.287 286 L C -0.175 176.688 176.870 -0.011 0.000 1.022 286 L CA -0.667 54.177 54.840 0.006 0.000 0.814 286 L CB 1.511 43.566 42.059 -0.007 0.000 1.217 286 L HN 0.788 nan 8.230 nan 0.000 0.420 287 A N 2.352 125.229 122.820 0.095 0.000 2.330 287 A HA 0.731 5.050 4.320 -0.001 0.000 0.313 287 A C 0.129 177.692 177.584 -0.035 0.000 1.124 287 A CA -0.446 51.577 52.037 -0.024 0.000 0.774 287 A CB 1.453 20.421 19.000 -0.055 0.000 1.198 287 A HN 0.762 nan 8.150 nan 0.000 0.465 288 G N 1.175 109.884 108.800 -0.151 0.000 2.355 288 G HA2 0.496 4.455 3.960 -0.001 0.000 0.276 288 G HA3 0.496 4.455 3.960 -0.001 0.000 0.276 288 G C -0.787 173.975 174.900 -0.231 0.000 1.198 288 G CA 0.043 45.083 45.100 -0.101 0.000 0.876 288 G HN 0.527 nan 8.290 nan 0.000 0.478 289 Y N 0.755 121.026 120.300 -0.048 0.000 2.496 289 Y HA 0.255 4.804 4.550 -0.001 0.000 0.331 289 Y C 1.290 177.140 175.900 -0.083 0.000 1.140 289 Y CA -0.869 57.202 58.100 -0.048 0.000 1.166 289 Y CB 1.852 40.302 38.460 -0.016 0.000 1.249 289 Y HN 0.491 nan 8.280 nan 0.000 0.479 290 D N 0.438 120.870 120.400 0.054 0.000 2.149 290 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 290 D C 0.909 177.195 176.300 -0.024 0.000 0.990 290 D CA 1.630 55.600 54.000 -0.050 0.000 0.839 290 D CB -0.299 40.476 40.800 -0.042 0.000 0.948 290 D HN 0.684 nan 8.370 nan 0.000 0.460 291 D N -0.604 119.767 120.400 -0.048 0.000 2.395 291 D HA -0.115 4.524 4.640 -0.001 0.000 0.250 291 D C 0.199 176.327 176.300 -0.287 0.000 1.203 291 D CA -0.121 53.695 54.000 -0.306 0.000 0.872 291 D CB -0.609 40.049 40.800 -0.236 0.000 0.941 291 D HN 0.044 nan 8.370 nan 0.000 0.504 292 F N -2.064 117.892 119.950 0.009 0.000 2.619 292 F HA -0.279 4.248 4.527 -0.001 0.000 0.425 292 F C 0.208 176.058 175.800 0.084 0.000 0.575 292 F CA -0.061 57.967 58.000 0.045 0.000 1.289 292 F CB -2.218 36.836 39.000 0.089 0.000 1.859 292 F HN 0.187 nan 8.300 nan 0.000 0.280 293 N N -0.166 118.653 118.700 0.198 0.000 2.477 293 N HA 0.521 5.260 4.740 -0.001 0.000 0.284 293 N C -0.446 175.134 175.510 0.116 0.000 1.182 293 N CA 0.144 53.259 53.050 0.108 0.000 0.949 293 N CB 2.416 40.904 38.487 0.002 0.000 1.204 293 N HN 0.270 nan 8.380 nan 0.000 0.526 294 C N 1.842 121.143 119.300 0.002 0.000 2.301 294 C HA 0.422 4.881 4.460 -0.001 0.000 0.323 294 C C -0.621 174.364 174.990 -0.009 0.000 1.265 294 C CA -0.841 58.185 59.018 0.013 0.000 1.503 294 C CB -1.169 26.449 27.740 -0.204 0.000 2.195 294 C HN 0.505 nan 8.230 nan 0.000 0.477 295 N N 3.885 122.681 118.700 0.161 0.000 2.456 295 N HA 0.474 5.213 4.740 -0.001 0.000 0.288 295 N C -0.811 174.675 175.510 -0.041 0.000 1.059 295 N CA -0.113 52.901 53.050 -0.061 0.000 0.946 295 N CB 2.124 40.480 38.487 -0.218 0.000 1.150 295 N HN 0.597 nan 8.380 nan 0.000 0.479 296 V N 2.746 122.512 119.914 -0.247 0.000 2.398 296 V HA 0.467 4.586 4.120 -0.001 0.000 0.286 296 V C -0.687 175.262 176.094 -0.242 0.000 1.026 296 V CA -0.646 61.576 62.300 -0.131 0.000 0.868 296 V CB 0.573 32.340 31.823 -0.094 0.000 0.982 296 V HN 0.578 nan 8.190 nan 0.000 0.443 297 W N 0.999 122.269 121.300 -0.049 0.000 2.902 297 W HA 0.475 5.134 4.660 -0.001 0.000 0.346 297 W C -0.148 176.368 176.519 -0.005 0.000 1.139 297 W CA -0.848 56.481 57.345 -0.026 0.000 1.139 297 W CB 0.728 30.153 29.460 -0.057 0.000 1.439 297 W HN 0.402 nan 8.180 nan 0.000 0.558 298 D N 1.160 121.770 120.400 0.350 0.000 2.352 298 D HA 0.238 4.877 4.640 -0.001 0.000 0.245 298 D C 1.057 177.555 176.300 0.330 0.000 1.224 298 D CA 0.233 54.392 54.000 0.265 0.000 0.879 298 D CB 1.606 42.541 40.800 0.224 0.000 1.057 298 D HN 0.534 nan 8.370 nan 0.000 0.491 299 A N 4.215 127.196 122.820 0.269 0.000 2.131 299 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 299 A C 2.026 179.843 177.584 0.389 0.000 1.158 299 A CA 0.991 53.213 52.037 0.308 0.000 0.665 299 A CB -0.085 19.191 19.000 0.459 0.000 0.795 299 A HN 0.706 nan 8.150 nan 0.000 0.460 300 L N -2.048 119.342 121.223 0.277 0.000 2.316 300 L HA 0.085 4.424 4.340 -0.001 0.000 0.207 300 L C 2.246 179.199 176.870 0.137 0.000 1.070 300 L CA 0.534 55.477 54.840 0.170 0.000 0.820 300 L CB -0.193 41.942 42.059 0.127 0.000 0.992 300 L HN 0.052 nan 8.230 nan 0.000 0.466 301 K N 0.469 120.973 120.400 0.173 0.000 2.284 301 K HA 0.260 4.579 4.320 -0.001 0.000 0.198 301 K C 1.116 177.800 176.600 0.141 0.000 1.048 301 K CA 0.836 57.201 56.287 0.129 0.000 0.987 301 K CB 0.441 33.014 32.500 0.121 0.000 0.800 301 K HN 0.146 nan 8.250 nan 0.000 0.486 302 A N 2.278 125.267 122.820 0.282 0.000 3.157 302 A HA -0.189 4.130 4.320 -0.001 0.000 0.237 302 A C -0.450 177.414 177.584 0.468 0.000 1.330 302 A CA 1.169 53.389 52.037 0.306 0.000 0.992 302 A CB -2.374 16.556 19.000 -0.117 0.000 1.131 302 A HN 0.559 nan 8.150 nan 0.000 0.781 303 D N -1.780 118.897 120.400 0.462 0.000 2.374 303 D HA 0.646 5.285 4.640 -0.001 0.000 0.239 303 D C 0.056 176.480 176.300 0.206 0.000 0.991 303 D CA -1.030 53.179 54.000 0.349 0.000 0.960 303 D CB 0.542 41.422 40.800 0.132 0.000 1.284 303 D HN 0.315 nan 8.370 nan 0.000 0.512 304 R N 0.301 120.660 120.500 -0.236 0.000 2.288 304 R HA 0.434 4.774 4.340 -0.001 0.000 0.330 304 R C 0.370 176.490 176.300 -0.300 0.000 1.069 304 R CA -0.265 55.477 56.100 -0.596 0.000 0.941 304 R CB 0.813 30.651 30.300 -0.770 0.000 0.998 304 R HN 0.636 nan 8.270 nan 0.000 0.452 305 A N 2.758 125.442 122.820 -0.227 0.000 2.208 305 A HA 0.252 4.571 4.320 -0.001 0.000 0.209 305 A C 0.976 178.478 177.584 -0.137 0.000 1.161 305 A CA 1.020 52.989 52.037 -0.113 0.000 0.782 305 A CB 0.173 19.151 19.000 -0.037 0.000 0.816 305 A HN 0.879 nan 8.150 nan 0.000 0.477 306 G N -2.564 106.104 108.800 -0.221 0.000 2.339 306 G HA2 0.417 4.376 3.960 -0.001 0.000 0.275 306 G HA3 0.417 4.376 3.960 -0.001 0.000 0.275 306 G C -1.269 173.496 174.900 -0.224 0.000 1.323 306 G CA 0.092 45.084 45.100 -0.180 0.000 0.927 306 G HN 1.306 nan 8.290 nan 0.000 0.486 307 V N -0.346 119.474 119.914 -0.157 0.000 3.077 307 V HA 0.660 4.779 4.120 -0.001 0.000 0.299 307 V C -1.299 174.726 176.094 -0.114 0.000 1.276 307 V CA -0.887 61.315 62.300 -0.164 0.000 0.993 307 V CB 1.864 33.578 31.823 -0.181 0.000 1.076 307 V HN 0.954 nan 8.190 nan 0.000 0.434 308 L N 5.961 127.064 121.223 -0.199 0.000 2.272 308 L HA 0.793 5.133 4.340 -0.001 0.000 0.284 308 L C 0.315 177.076 176.870 -0.183 0.000 1.045 308 L CA -0.376 54.262 54.840 -0.337 0.000 0.842 308 L CB 1.258 42.681 42.059 -1.060 0.000 1.224 308 L HN 0.770 nan 8.230 nan 0.000 0.430 309 A N 2.242 125.145 122.820 0.138 0.000 2.271 309 A HA 0.770 5.089 4.320 -0.001 0.000 0.317 309 A C 0.717 178.519 177.584 0.365 0.000 1.245 309 A CA -0.048 52.116 52.037 0.211 0.000 0.857 309 A CB 1.017 20.095 19.000 0.130 0.000 1.175 309 A HN 0.867 nan 8.150 nan 0.000 0.512 310 G N 1.577 110.567 108.800 0.317 0.000 4.882 310 G HA2 0.253 4.212 3.960 -0.001 0.000 0.210 310 G HA3 0.253 4.212 3.960 -0.001 0.000 0.210 310 G C -0.464 174.406 174.900 -0.048 0.000 0.811 310 G CA -0.328 44.855 45.100 0.138 0.000 0.832 310 G HN 0.686 nan 8.290 nan 0.000 0.467 311 H N 0.265 119.479 119.070 0.239 0.000 2.637 311 H HA 0.380 4.935 4.556 -0.001 0.000 0.363 311 H C -0.278 175.068 175.328 0.030 0.000 1.131 311 H CA -0.605 55.533 56.048 0.150 0.000 1.183 311 H CB 2.543 32.389 29.762 0.139 0.000 1.637 311 H HN -0.004 nan 8.280 nan 0.000 0.531 312 D N 0.215 120.634 120.400 0.031 0.000 2.327 312 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 312 D C 0.391 176.069 176.300 -1.036 0.000 0.989 312 D CA 0.739 54.591 54.000 -0.247 0.000 0.873 312 D CB 1.036 41.804 40.800 -0.054 0.000 0.955 312 D HN 0.323 nan 8.370 nan 0.000 0.515 313 N N 0.440 118.620 118.700 -0.866 0.000 2.453 313 N HA 0.182 4.921 4.740 -0.001 0.000 0.290 313 N C -0.596 174.572 175.510 -0.570 0.000 1.250 313 N CA -0.602 51.861 53.050 -0.979 0.000 0.815 313 N CB 2.188 40.545 38.487 -0.216 0.000 1.381 313 N HN -0.119 nan 8.380 nan 0.000 0.510 314 R N -0.308 120.129 120.500 -0.105 0.000 2.697 314 R HA 0.121 4.460 4.340 -0.001 0.000 0.265 314 R C -0.474 175.653 176.300 -0.288 0.000 1.009 314 R CA -0.236 55.840 56.100 -0.040 0.000 1.099 314 R CB -0.169 29.907 30.300 -0.374 0.000 0.965 314 R HN 0.087 nan 8.270 nan 0.000 0.428 315 V N 3.217 123.024 119.914 -0.178 0.000 2.427 315 V HA 0.004 4.123 4.120 -0.001 0.000 0.268 315 V C 1.155 177.075 176.094 -0.289 0.000 1.046 315 V CA 0.496 62.664 62.300 -0.221 0.000 0.970 315 V CB 0.984 32.762 31.823 -0.074 0.000 1.001 315 V HN 1.037 nan 8.190 nan 0.000 0.476 316 S N 2.321 117.833 115.700 -0.313 0.000 2.502 316 S HA 0.124 4.593 4.470 -0.001 0.000 0.215 316 S C 0.529 175.056 174.600 -0.122 0.000 1.009 316 S CA 0.109 58.145 58.200 -0.273 0.000 0.908 316 S CB 0.084 63.110 63.200 -0.290 0.000 0.801 316 S HN 0.888 nan 8.310 nan 0.000 0.505 317 C N 0.038 119.280 119.300 -0.097 0.000 3.090 317 C HA 0.802 5.261 4.460 -0.001 0.000 0.347 317 C C -0.786 174.194 174.990 -0.017 0.000 1.147 317 C CA -1.337 57.662 59.018 -0.033 0.000 1.305 317 C CB 0.111 27.854 27.740 0.004 0.000 1.692 317 C HN 0.420 nan 8.230 nan 0.000 0.506 318 L N 1.687 122.920 121.223 0.017 0.000 2.298 318 L HA 0.958 5.297 4.340 -0.001 0.000 0.268 318 L C 0.510 177.457 176.870 0.129 0.000 1.010 318 L CA -0.319 54.551 54.840 0.049 0.000 0.812 318 L CB 2.271 44.347 42.059 0.029 0.000 1.331 318 L HN 1.176 nan 8.230 nan 0.000 0.450 319 G N 0.375 109.301 108.800 0.211 0.000 2.334 319 G HA2 0.475 4.434 3.960 -0.001 0.000 0.290 319 G HA3 0.475 4.434 3.960 -0.001 0.000 0.290 319 G C -1.844 173.433 174.900 0.628 0.000 1.310 319 G CA -0.271 45.073 45.100 0.406 0.000 1.308 319 G HN 0.231 nan 8.290 nan 0.000 0.612 320 V N 2.577 122.736 119.914 0.408 0.000 2.398 320 V HA 0.551 4.671 4.120 -0.001 0.000 0.286 320 V C 0.973 177.001 176.094 -0.111 0.000 1.026 320 V CA -0.565 61.840 62.300 0.175 0.000 0.868 320 V CB 1.497 33.394 31.823 0.122 0.000 0.982 320 V HN 0.977 nan 8.190 nan 0.000 0.443 321 T N 0.941 115.169 114.554 -0.544 0.000 2.906 321 T HA 0.010 4.360 4.350 -0.001 0.000 0.320 321 T C 0.849 175.366 174.700 -0.305 0.000 1.088 321 T CA -0.384 61.264 62.100 -0.754 0.000 1.120 321 T CB 0.580 68.948 68.868 -0.833 0.000 1.000 321 T HN 0.627 nan 8.240 nan 0.000 0.550 322 D N 1.078 121.334 120.400 -0.239 0.000 2.178 322 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 322 D C 1.634 177.869 176.300 -0.108 0.000 0.980 322 D CA 1.291 55.220 54.000 -0.119 0.000 0.842 322 D CB -0.237 40.508 40.800 -0.091 0.000 0.948 322 D HN 0.849 nan 8.370 nan 0.000 0.472 323 D N -1.008 119.308 120.400 -0.139 0.000 2.319 323 D HA 0.084 4.724 4.640 -0.001 0.000 0.230 323 D C 1.468 177.714 176.300 -0.090 0.000 1.094 323 D CA 0.663 54.604 54.000 -0.098 0.000 0.856 323 D CB -0.541 40.208 40.800 -0.085 0.000 0.915 323 D HN 0.160 nan 8.370 nan 0.000 0.517 324 G N 0.663 109.400 108.800 -0.105 0.000 2.200 324 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.267 324 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.267 324 G C 1.063 175.928 174.900 -0.058 0.000 0.993 324 G CA 0.813 45.871 45.100 -0.069 0.000 0.701 324 G HN 0.286 nan 8.290 nan 0.000 0.524 325 M N -0.335 119.211 119.600 -0.090 0.000 2.200 325 M HA 0.390 4.869 4.480 -0.001 0.000 0.265 325 M C 1.390 177.676 176.300 -0.023 0.000 1.066 325 M CA 1.797 57.064 55.300 -0.055 0.000 1.127 325 M CB -0.800 31.766 32.600 -0.057 0.000 1.379 325 M HN 1.031 nan 8.290 nan 0.000 0.420 326 A N -0.971 121.813 122.820 -0.060 0.000 2.609 326 A HA 0.659 4.978 4.320 -0.001 0.000 0.291 326 A C -1.174 176.508 177.584 0.162 0.000 1.096 326 A CA -0.752 51.330 52.037 0.075 0.000 0.684 326 A CB 1.398 20.490 19.000 0.153 0.000 1.282 326 A HN -0.053 nan 8.150 nan 0.000 0.412 327 V N 0.269 120.383 119.914 0.333 0.000 2.581 327 V HA 0.803 4.923 4.120 -0.001 0.000 0.303 327 V C 0.445 176.881 176.094 0.571 0.000 1.041 327 V CA -0.139 62.403 62.300 0.404 0.000 0.907 327 V CB 1.456 33.419 31.823 0.233 0.000 0.994 327 V HN 1.513 nan 8.190 nan 0.000 0.442 328 A N 2.687 125.834 122.820 0.545 0.000 2.355 328 A HA 0.947 5.266 4.320 -0.001 0.000 0.324 328 A C -0.081 177.614 177.584 0.185 0.000 1.117 328 A CA -0.474 51.749 52.037 0.311 0.000 0.785 328 A CB 1.674 20.591 19.000 -0.137 0.000 1.254 328 A HN 1.009 nan 8.150 nan 0.000 0.453 329 T N -0.637 114.046 114.554 0.215 0.000 2.921 329 T HA 0.723 5.072 4.350 -0.001 0.000 0.297 329 T C -0.053 174.724 174.700 0.129 0.000 1.013 329 T CA -0.071 62.128 62.100 0.165 0.000 0.990 329 T CB 1.558 70.583 68.868 0.263 0.000 1.023 329 T HN 1.334 nan 8.240 nan 0.000 0.447 330 G N 0.470 109.251 108.800 -0.031 0.000 2.400 330 G HA2 0.632 4.592 3.960 -0.001 0.000 0.333 330 G HA3 0.632 4.592 3.960 -0.001 0.000 0.333 330 G C -1.014 173.720 174.900 -0.276 0.000 1.143 330 G CA -0.758 44.282 45.100 -0.099 0.000 0.914 330 G HN 0.904 nan 8.290 nan 0.000 0.480 331 S N -0.250 115.268 115.700 -0.303 0.000 2.588 331 S HA 0.400 4.869 4.470 -0.001 0.000 0.275 331 S C -0.119 174.406 174.600 -0.125 0.000 1.130 331 S CA -0.668 57.307 58.200 -0.374 0.000 0.855 331 S CB 0.864 63.615 63.200 -0.749 0.000 1.116 331 S HN 0.519 nan 8.310 nan 0.000 0.472 332 W N 2.004 123.099 121.300 -0.342 0.000 2.468 332 W HA 0.021 4.680 4.660 -0.001 0.000 0.262 332 W C 1.489 177.835 176.519 -0.288 0.000 1.241 332 W CA 1.047 58.190 57.345 -0.336 0.000 1.232 332 W CB -0.723 28.569 29.460 -0.280 0.000 1.124 332 W HN 0.864 nan 8.180 nan 0.000 0.597 333 D N -0.779 119.579 120.400 -0.071 0.000 2.352 333 D HA -0.076 4.563 4.640 -0.001 0.000 0.232 333 D C 1.339 177.442 176.300 -0.328 0.000 1.055 333 D CA 1.160 55.069 54.000 -0.152 0.000 0.891 333 D CB -0.605 40.157 40.800 -0.063 0.000 0.897 333 D HN 0.070 nan 8.370 nan 0.000 0.529 334 S N -2.926 112.628 115.700 -0.243 0.000 2.929 334 S HA -0.238 4.231 4.470 -0.001 0.000 0.271 334 S C -0.099 174.407 174.600 -0.156 0.000 1.295 334 S CA 0.457 58.515 58.200 -0.236 0.000 1.277 334 S CB -2.743 60.285 63.200 -0.287 0.000 1.557 334 S HN 0.229 nan 8.310 nan 0.000 0.666 335 F N 1.205 121.214 119.950 0.098 0.000 2.432 335 F HA 0.837 5.364 4.527 -0.002 0.000 0.329 335 F C 0.509 176.372 175.800 0.105 0.000 1.076 335 F CA -1.373 56.690 58.000 0.106 0.000 1.018 335 F CB 1.217 40.289 39.000 0.120 0.000 1.201 335 F HN 0.175 nan 8.300 nan 0.000 0.489 336 L N 2.305 123.653 121.223 0.209 0.000 2.346 336 L HA 0.544 4.883 4.340 -0.001 0.000 0.276 336 L C -0.631 176.257 176.870 0.029 0.000 1.006 336 L CA -0.512 54.358 54.840 0.050 0.000 0.817 336 L CB 1.964 43.866 42.059 -0.261 0.000 1.272 336 L HN 0.520 nan 8.230 nan 0.000 0.421 337 K N 3.466 123.979 120.400 0.188 0.000 2.375 337 K HA 0.663 4.982 4.320 -0.001 0.000 0.249 337 K C -1.413 175.324 176.600 0.227 0.000 0.942 337 K CA -0.836 55.512 56.287 0.101 0.000 0.806 337 K CB 2.610 35.138 32.500 0.046 0.000 1.227 337 K HN 0.281 nan 8.250 nan 0.000 0.430 338 I N 1.931 122.523 120.570 0.036 0.000 2.362 338 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 338 I C -1.054 175.133 176.117 0.116 0.000 0.994 338 I CA -0.755 60.691 61.300 0.244 0.000 1.158 338 I CB 0.575 38.707 38.000 0.219 0.000 1.315 338 I HN 0.507 nan 8.210 nan 0.000 0.451 339 W N 5.285 126.658 121.300 0.121 0.000 2.573 339 W HA 0.551 5.210 4.660 -0.001 0.000 0.326 339 W C 0.308 176.871 176.519 0.074 0.000 1.049 339 W CA -0.317 57.073 57.345 0.075 0.000 1.220 339 W CB 0.881 30.380 29.460 0.065 0.000 1.373 339 W HN 0.360 nan 8.180 nan 0.000 0.507 340 N N 0.000 118.833 118.700 0.221 0.000 1.763 340 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 340 N CA 0.000 53.131 53.050 0.135 0.000 0.885 340 N CB 0.000 38.531 38.487 0.073 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667