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 1w85_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 Q N 1.300 121.115 119.800 0.025 0.000 2.325 2 Q HA 0.330 4.669 4.340 -0.002 0.000 0.256 2 Q C -0.532 175.472 176.000 0.007 0.000 1.142 2 Q CA 0.861 56.676 55.803 0.020 0.000 0.902 2 Q CB 0.102 28.850 28.738 0.017 0.000 1.350 2 Q HN 0.641 nan 8.270 nan 0.000 0.449 3 M N 1.082 120.682 119.600 -0.000 0.000 2.528 3 M HA 0.312 4.791 4.480 -0.002 0.000 0.321 3 M C 0.593 176.840 176.300 -0.088 0.000 1.153 3 M CA -0.821 54.466 55.300 -0.023 0.000 0.951 3 M CB 1.940 34.543 32.600 0.005 0.000 1.705 3 M HN 0.416 nan 8.290 nan 0.000 0.451 4 T N -1.600 112.892 114.554 -0.104 0.000 2.754 4 T HA 0.243 4.592 4.350 -0.002 0.000 0.286 4 T C 0.910 175.521 174.700 -0.148 0.000 0.997 4 T CA -0.617 61.373 62.100 -0.183 0.000 0.982 4 T CB 0.993 69.788 68.868 -0.121 0.000 1.027 4 T HN 0.861 nan 8.240 nan 0.000 0.529 5 M N 0.507 120.000 119.600 -0.178 0.000 2.175 5 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 5 M C 2.144 178.489 176.300 0.074 0.000 1.063 5 M CA 1.388 56.664 55.300 -0.040 0.000 1.119 5 M CB -0.432 32.158 32.600 -0.016 0.000 1.377 5 M HN 0.619 nan 8.290 nan 0.000 0.415 6 V N 0.475 120.441 119.914 0.087 0.000 2.407 6 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 6 V C 1.949 178.027 176.094 -0.027 0.000 1.055 6 V CA 2.047 64.349 62.300 0.003 0.000 1.049 6 V CB -0.405 31.278 31.823 -0.234 0.000 0.662 6 V HN 0.621 nan 8.190 nan 0.000 0.455 7 Q N -0.336 119.447 119.800 -0.028 0.000 2.079 7 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 7 Q C 2.397 178.393 176.000 -0.006 0.000 0.974 7 Q CA 1.732 57.522 55.803 -0.022 0.000 0.840 7 Q CB -0.411 28.315 28.738 -0.021 0.000 0.898 7 Q HN 0.750 nan 8.270 nan 0.000 0.430 8 A N 0.897 123.720 122.820 0.004 0.000 1.908 8 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 8 A C 2.031 179.612 177.584 -0.006 0.000 1.181 8 A CA 1.246 53.291 52.037 0.014 0.000 0.627 8 A CB -0.646 18.377 19.000 0.038 0.000 0.818 8 A HN 0.301 nan 8.150 nan 0.000 0.445 9 I N -0.396 120.188 120.570 0.024 0.000 2.179 9 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 9 I C 2.636 178.726 176.117 -0.045 0.000 1.088 9 I CA 1.855 63.161 61.300 0.009 0.000 1.357 9 I CB -0.588 37.480 38.000 0.113 0.000 1.051 9 I HN 0.272 nan 8.210 nan 0.000 0.409 10 T N -0.396 114.139 114.554 -0.032 0.000 2.720 10 T HA -0.260 4.089 4.350 -0.002 0.000 0.268 10 T C 1.580 176.260 174.700 -0.033 0.000 1.037 10 T CA 1.913 63.992 62.100 -0.035 0.000 1.144 10 T CB -0.391 68.462 68.868 -0.024 0.000 0.864 10 T HN 0.345 nan 8.240 nan 0.000 0.444 11 D N 0.974 121.356 120.400 -0.029 0.000 2.117 11 D HA -0.003 4.636 4.640 -0.002 0.000 0.197 11 D C 2.254 178.514 176.300 -0.067 0.000 0.987 11 D CA 1.153 55.138 54.000 -0.025 0.000 0.829 11 D CB -0.376 40.418 40.800 -0.010 0.000 0.961 11 D HN 0.351 nan 8.370 nan 0.000 0.460 12 A N 0.037 122.788 122.820 -0.115 0.000 1.908 12 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 12 A C 2.410 179.892 177.584 -0.170 0.000 1.181 12 A CA 1.135 53.065 52.037 -0.178 0.000 0.627 12 A CB -0.781 18.075 19.000 -0.240 0.000 0.818 12 A HN 0.346 nan 8.150 nan 0.000 0.445 13 L N -1.247 119.885 121.223 -0.152 0.000 2.027 13 L HA -0.149 4.190 4.340 -0.002 0.000 0.206 13 L C 2.771 179.538 176.870 -0.171 0.000 1.074 13 L CA 1.694 56.435 54.840 -0.165 0.000 0.745 13 L CB -0.495 41.480 42.059 -0.140 0.000 0.898 13 L HN 0.483 nan 8.230 nan 0.000 0.433 14 R N 0.932 121.380 120.500 -0.087 0.000 2.083 14 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 14 R C 2.282 178.550 176.300 -0.053 0.000 1.137 14 R CA 1.725 57.821 56.100 -0.007 0.000 0.951 14 R CB -0.318 30.064 30.300 0.137 0.000 0.851 14 R HN 0.270 nan 8.270 nan 0.000 0.434 15 I N 0.807 121.346 120.570 -0.052 0.000 2.286 15 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 15 I C 2.231 178.289 176.117 -0.098 0.000 1.115 15 I CA 1.106 62.376 61.300 -0.049 0.000 1.392 15 I CB -0.241 37.720 38.000 -0.064 0.000 1.065 15 I HN 0.244 nan 8.210 nan 0.000 0.418 16 E N 0.645 120.756 120.200 -0.149 0.000 2.107 16 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 16 E C 2.358 178.841 176.600 -0.195 0.000 0.982 16 E CA 0.924 57.232 56.400 -0.153 0.000 0.809 16 E CB -0.212 29.390 29.700 -0.162 0.000 0.756 16 E HN 0.470 nan 8.360 nan 0.000 0.459 17 L N 0.933 121.953 121.223 -0.339 0.000 2.079 17 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 17 L C 2.846 179.459 176.870 -0.429 0.000 1.081 17 L CA 2.154 56.659 54.840 -0.558 0.000 0.752 17 L CB -0.611 40.714 42.059 -1.224 0.000 0.896 17 L HN 0.112 nan 8.230 nan 0.000 0.433 18 K N -0.402 119.851 120.400 -0.246 0.000 2.025 18 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 18 K C 1.721 178.340 176.600 0.033 0.000 1.049 18 K CA 1.764 58.098 56.287 0.078 0.000 0.933 18 K CB -0.769 31.845 32.500 0.191 0.000 0.714 18 K HN 0.331 nan 8.250 nan 0.000 0.438 19 N N 0.348 119.038 118.700 -0.017 0.000 2.422 19 N HA 0.013 4.752 4.740 -0.002 0.000 0.181 19 N C -0.609 174.893 175.510 -0.014 0.000 1.080 19 N CA 0.422 53.468 53.050 -0.007 0.000 0.893 19 N CB 0.617 39.094 38.487 -0.016 0.000 0.973 19 N HN 0.522 nan 8.380 nan 0.000 0.456 20 D N -0.055 120.326 120.400 -0.031 0.000 2.402 20 D HA 0.197 4.836 4.640 -0.002 0.000 0.252 20 D C -2.000 174.298 176.300 -0.004 0.000 1.294 20 D CA -1.858 52.131 54.000 -0.018 0.000 0.948 20 D CB 2.005 42.789 40.800 -0.026 0.000 1.202 20 D HN -0.076 nan 8.370 nan 0.000 0.561 21 P HA -0.080 nan 4.420 nan 0.000 0.226 21 P C 0.699 178.060 177.300 0.102 0.000 1.146 21 P CA 0.527 63.661 63.100 0.056 0.000 0.773 21 P CB 0.596 32.326 31.700 0.050 0.000 0.772 22 N N -0.475 118.271 118.700 0.077 0.000 2.422 22 N HA 0.011 4.750 4.740 -0.002 0.000 0.181 22 N C 0.388 176.045 175.510 0.244 0.000 1.080 22 N CA 0.181 53.322 53.050 0.152 0.000 0.893 22 N CB -0.029 38.464 38.487 0.010 0.000 0.973 22 N HN 0.051 nan 8.380 nan 0.000 0.456 23 V N 2.475 122.458 119.914 0.115 0.000 2.585 23 V HA 0.086 4.205 4.120 -0.002 0.000 0.296 23 V C 0.278 176.432 176.094 0.100 0.000 1.035 23 V CA 0.236 62.577 62.300 0.068 0.000 1.084 23 V CB 0.486 32.282 31.823 -0.045 0.000 0.953 23 V HN 0.040 nan 8.190 nan 0.000 0.483 24 L N 6.403 127.702 121.223 0.127 0.000 2.401 24 L HA 0.657 4.996 4.340 -0.002 0.000 0.266 24 L C -0.700 176.212 176.870 0.070 0.000 0.991 24 L CA -0.465 54.477 54.840 0.171 0.000 0.818 24 L CB 2.218 44.464 42.059 0.313 0.000 1.321 24 L HN 0.422 nan 8.230 nan 0.000 0.413 25 I N 3.033 123.598 120.570 -0.009 0.000 2.433 25 I HA 0.597 4.766 4.170 -0.002 0.000 0.292 25 I C -0.915 175.030 176.117 -0.286 0.000 1.001 25 I CA -0.453 60.721 61.300 -0.212 0.000 1.119 25 I CB 1.583 39.478 38.000 -0.175 0.000 1.289 25 I HN 0.464 nan 8.210 nan 0.000 0.438 26 F N 3.230 122.898 119.950 -0.469 0.000 2.713 26 F HA 0.962 5.489 4.527 -0.001 0.000 0.311 26 F C -0.193 175.404 175.800 -0.337 0.000 1.141 26 F CA -0.722 56.875 58.000 -0.671 0.000 0.939 26 F CB 1.296 39.486 39.000 -1.350 0.000 1.325 26 F HN 0.700 nan 8.300 nan 0.000 0.453 27 G N 0.528 109.295 108.800 -0.054 0.000 2.352 27 G HA2 0.301 4.260 3.960 -0.002 0.000 0.283 27 G HA3 0.301 4.260 3.960 -0.002 0.000 0.283 27 G C -2.130 172.775 174.900 0.008 0.000 1.308 27 G CA -1.146 43.945 45.100 -0.016 0.000 0.892 27 G HN 0.867 nan 8.290 nan 0.000 0.504 28 E N 1.455 121.665 120.200 0.018 0.000 2.299 28 E HA 0.378 4.727 4.350 -0.002 0.000 0.272 28 E C -0.291 176.309 176.600 -0.000 0.000 1.043 28 E CA 0.394 56.809 56.400 0.025 0.000 0.895 28 E CB 0.411 30.138 29.700 0.046 0.000 1.011 28 E HN 0.481 nan 8.360 nan 0.000 0.432 29 D N 1.586 121.989 120.400 0.005 0.000 3.012 29 D HA -0.180 4.459 4.640 -0.002 0.000 0.222 29 D C 0.965 177.250 176.300 -0.026 0.000 1.167 29 D CA 0.938 54.933 54.000 -0.008 0.000 0.854 29 D CB -1.512 39.277 40.800 -0.018 0.000 1.107 29 D HN 0.400 nan 8.370 nan 0.000 0.421 30 V N -3.056 116.840 119.914 -0.029 0.000 3.406 30 V HA 0.283 4.401 4.120 -0.002 0.000 0.263 30 V C 1.846 177.928 176.094 -0.019 0.000 1.172 30 V CA 1.536 63.809 62.300 -0.044 0.000 1.140 30 V CB 0.442 32.216 31.823 -0.081 0.000 0.784 30 V HN 0.221 nan 8.190 nan 0.000 0.467 31 G N 0.883 109.687 108.800 0.007 0.000 2.832 31 G HA2 0.082 4.041 3.960 -0.002 0.000 0.187 31 G HA3 0.082 4.041 3.960 -0.002 0.000 0.187 31 G C 1.235 176.153 174.900 0.031 0.000 1.817 31 G CA 0.854 45.977 45.100 0.037 0.000 0.896 31 G HN 0.201 nan 8.290 nan 0.000 0.453 32 V N 1.679 121.614 119.914 0.034 0.000 2.277 32 V HA -0.280 3.839 4.120 -0.002 0.000 0.253 32 V C 2.627 178.727 176.094 0.010 0.000 1.067 32 V CA 2.519 64.833 62.300 0.023 0.000 1.047 32 V CB -0.758 31.077 31.823 0.021 0.000 0.649 32 V HN 0.575 nan 8.190 nan 0.000 0.447 33 N N 0.133 118.835 118.700 0.003 0.000 2.396 33 N HA 0.009 4.748 4.740 -0.002 0.000 0.180 33 N C 1.326 176.825 175.510 -0.020 0.000 1.028 33 N CA 1.215 54.258 53.050 -0.011 0.000 0.893 33 N CB 0.030 38.506 38.487 -0.018 0.000 0.967 33 N HN 0.587 nan 8.380 nan 0.000 0.440 34 G N -1.415 107.376 108.800 -0.016 0.000 2.153 34 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.252 34 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.252 34 G C 0.444 175.318 174.900 -0.044 0.000 0.994 34 G CA 0.526 45.612 45.100 -0.022 0.000 0.698 34 G HN 1.077 nan 8.290 nan 0.000 0.521 35 G N -2.826 105.940 108.800 -0.056 0.000 2.712 35 G HA2 0.205 4.164 3.960 -0.002 0.000 0.686 35 G HA3 0.205 4.164 3.960 -0.002 0.000 0.686 35 G C 0.910 175.729 174.900 -0.134 0.000 1.181 35 G CA 0.609 45.659 45.100 -0.083 0.000 0.762 35 G HN 1.802 nan 8.290 nan 0.000 0.641 36 V N -1.211 118.568 119.914 -0.224 0.000 2.720 36 V HA 0.169 4.288 4.120 -0.002 0.000 0.256 36 V C 1.854 177.585 176.094 -0.605 0.000 1.082 36 V CA 2.250 64.309 62.300 -0.401 0.000 1.101 36 V CB -0.645 30.872 31.823 -0.510 0.000 0.693 36 V HN 0.884 nan 8.190 nan 0.000 0.479 37 F N 0.652 120.528 119.950 -0.122 0.000 2.668 37 F HA 0.593 5.119 4.527 -0.002 0.000 0.301 37 F C 1.195 176.842 175.800 -0.254 0.000 1.106 37 F CA -0.872 57.008 58.000 -0.201 0.000 1.289 37 F CB 0.249 39.042 39.000 -0.346 0.000 1.006 37 F HN 0.002 nan 8.300 nan 0.000 0.535 38 R N -0.859 119.604 120.500 -0.061 0.000 3.951 38 R HA -0.236 4.103 4.340 -0.002 0.000 0.352 38 R C 1.324 177.572 176.300 -0.088 0.000 1.178 38 R CA 0.734 56.793 56.100 -0.067 0.000 0.949 38 R CB -2.480 27.790 30.300 -0.052 0.000 1.452 38 R HN 0.361 nan 8.270 nan 0.000 0.540 39 A N 0.412 123.164 122.820 -0.113 0.000 2.067 39 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 39 A C 1.701 179.247 177.584 -0.063 0.000 1.158 39 A CA 1.764 53.733 52.037 -0.113 0.000 0.661 39 A CB -0.236 18.698 19.000 -0.110 0.000 0.801 39 A HN 0.505 nan 8.150 nan 0.000 0.452 40 T N -2.063 112.460 114.554 -0.052 0.000 3.215 40 T HA 0.296 4.645 4.350 -0.002 0.000 0.271 40 T C 0.154 174.848 174.700 -0.011 0.000 1.012 40 T CA 0.013 62.093 62.100 -0.033 0.000 0.899 40 T CB -0.269 68.573 68.868 -0.043 0.000 1.089 40 T HN 0.513 nan 8.240 nan 0.000 0.552 41 E N 1.205 121.394 120.200 -0.018 0.000 2.480 41 E HA 0.348 4.697 4.350 -0.002 0.000 0.258 41 E C 1.477 178.085 176.600 0.013 0.000 0.984 41 E CA 1.156 57.551 56.400 -0.007 0.000 0.930 41 E CB -0.580 29.110 29.700 -0.017 0.000 0.936 41 E HN 0.472 nan 8.360 nan 0.000 0.466 42 G N 3.945 112.757 108.800 0.020 0.000 2.234 42 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 42 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 42 G C 0.806 175.743 174.900 0.062 0.000 0.987 42 G CA 0.410 45.526 45.100 0.026 0.000 0.625 42 G HN 0.533 nan 8.290 nan 0.000 0.532 43 L N -0.032 121.252 121.223 0.102 0.000 2.017 43 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 43 L C 2.859 179.872 176.870 0.237 0.000 1.073 43 L CA 2.303 57.275 54.840 0.220 0.000 0.745 43 L CB -0.610 41.535 42.059 0.143 0.000 0.894 43 L HN 0.511 nan 8.230 nan 0.000 0.432 44 Q N 0.076 119.958 119.800 0.137 0.000 2.096 44 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 44 Q C 2.278 178.330 176.000 0.088 0.000 0.982 44 Q CA 1.887 57.765 55.803 0.125 0.000 0.850 44 Q CB -0.075 28.716 28.738 0.090 0.000 0.901 44 Q HN 0.512 nan 8.270 nan 0.000 0.422 45 A N 0.726 123.574 122.820 0.046 0.000 1.908 45 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 45 A C 1.876 179.431 177.584 -0.048 0.000 1.181 45 A CA 1.796 53.835 52.037 0.003 0.000 0.627 45 A CB -0.635 18.360 19.000 -0.008 0.000 0.818 45 A HN 0.634 nan 8.150 nan 0.000 0.445 46 E N -1.901 118.242 120.200 -0.095 0.000 2.076 46 E HA -0.064 4.285 4.350 -0.002 0.000 0.190 46 E C 1.109 177.436 176.600 -0.454 0.000 0.979 46 E CA 0.984 57.177 56.400 -0.345 0.000 0.807 46 E CB -0.060 29.308 29.700 -0.552 0.000 0.761 46 E HN 0.608 nan 8.360 nan 0.000 0.454 47 F N -0.386 119.576 119.950 0.021 0.000 2.724 47 F HA 0.375 4.901 4.527 -0.002 0.000 0.306 47 F C 0.752 176.575 175.800 0.039 0.000 1.100 47 F CA 0.549 58.566 58.000 0.030 0.000 1.255 47 F CB 1.543 40.563 39.000 0.033 0.000 1.072 47 F HN 0.138 nan 8.300 nan 0.000 0.589 48 G N 0.889 109.793 108.800 0.174 0.000 2.663 48 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.686 48 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.686 48 G C 0.241 175.224 174.900 0.138 0.000 1.246 48 G CA -0.206 44.967 45.100 0.121 0.000 0.795 48 G HN 0.256 nan 8.290 nan 0.000 0.627 49 E N -0.219 120.041 120.200 0.101 0.000 2.274 49 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 49 E C 2.076 178.737 176.600 0.102 0.000 0.996 49 E CA 1.322 57.792 56.400 0.117 0.000 0.840 49 E CB -0.025 29.715 29.700 0.067 0.000 0.772 49 E HN 0.576 nan 8.360 nan 0.000 0.491 50 D N 0.073 120.502 120.400 0.048 0.000 2.310 50 D HA -0.181 4.458 4.640 -0.002 0.000 0.212 50 D C 1.559 177.909 176.300 0.083 0.000 0.965 50 D CA 0.704 54.692 54.000 -0.020 0.000 0.879 50 D CB -0.090 40.704 40.800 -0.010 0.000 0.921 50 D HN 0.230 nan 8.370 nan 0.000 0.510 51 R N -0.410 120.213 120.500 0.204 0.000 2.310 51 R HA 0.242 4.581 4.340 -0.002 0.000 0.199 51 R C -0.098 176.365 176.300 0.273 0.000 0.891 51 R CA 0.096 56.334 56.100 0.231 0.000 1.060 51 R CB 1.647 32.050 30.300 0.171 0.000 1.188 51 R HN -0.003 nan 8.270 nan 0.000 0.607 52 V N 3.086 123.166 119.914 0.277 0.000 2.409 52 V HA 0.388 4.507 4.120 -0.002 0.000 0.290 52 V C -1.026 175.213 176.094 0.241 0.000 1.017 52 V CA -0.803 61.594 62.300 0.161 0.000 0.841 52 V CB 1.075 32.962 31.823 0.106 0.000 1.003 52 V HN 0.152 nan 8.190 nan 0.000 0.426 53 F N 0.928 120.930 119.950 0.087 0.000 2.613 53 F HA 0.747 5.273 4.527 -0.002 0.000 0.310 53 F C -0.520 175.330 175.800 0.083 0.000 1.085 53 F CA -1.280 56.756 58.000 0.059 0.000 0.945 53 F CB 1.145 40.151 39.000 0.010 0.000 1.298 53 F HN 0.274 nan 8.300 nan 0.000 0.455 54 D N 1.503 122.024 120.400 0.201 0.000 2.341 54 D HA 0.378 5.017 4.640 -0.002 0.000 0.245 54 D C 0.142 176.561 176.300 0.198 0.000 1.106 54 D CA 0.345 54.421 54.000 0.127 0.000 0.905 54 D CB 1.806 42.663 40.800 0.094 0.000 1.202 54 D HN 0.822 nan 8.370 nan 0.000 0.426 55 T N -1.778 112.856 114.554 0.133 0.000 2.942 55 T HA 0.665 5.014 4.350 -0.002 0.000 0.289 55 T C -2.576 172.176 174.700 0.086 0.000 1.044 55 T CA -1.871 60.313 62.100 0.140 0.000 1.023 55 T CB 1.361 70.319 68.868 0.149 0.000 1.123 55 T HN -0.038 nan 8.240 nan 0.000 0.512 56 P HA 0.190 nan 4.420 nan 0.000 0.270 56 P C -0.493 176.832 177.300 0.041 0.000 1.227 56 P CA -0.659 62.467 63.100 0.043 0.000 0.788 56 P CB 0.316 32.035 31.700 0.030 0.000 0.926 57 L N 1.204 122.441 121.223 0.024 0.000 2.404 57 L HA 0.456 4.795 4.340 -0.002 0.000 0.277 57 L C -0.559 176.312 176.870 0.002 0.000 1.184 57 L CA 0.063 54.911 54.840 0.012 0.000 1.013 57 L CB -1.156 40.902 42.059 -0.002 0.000 1.318 57 L HN 0.431 nan 8.230 nan 0.000 0.435 58 A N 2.967 125.797 122.820 0.016 0.000 2.538 58 A HA 0.300 4.619 4.320 -0.002 0.000 0.293 58 A C 0.255 177.860 177.584 0.036 0.000 1.065 58 A CA -0.601 51.444 52.037 0.013 0.000 0.936 58 A CB 0.755 19.764 19.000 0.015 0.000 1.481 58 A HN 0.645 nan 8.150 nan 0.000 0.394 59 E N 0.674 120.894 120.200 0.034 0.000 2.077 59 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 59 E C 2.085 178.722 176.600 0.062 0.000 0.989 59 E CA 1.853 58.290 56.400 0.062 0.000 0.800 59 E CB 0.036 29.780 29.700 0.074 0.000 0.746 59 E HN 0.643 nan 8.360 nan 0.000 0.452 60 S N -0.543 115.184 115.700 0.046 0.000 2.359 60 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 60 S C 2.084 176.714 174.600 0.050 0.000 1.035 60 S CA 1.433 59.659 58.200 0.044 0.000 1.018 60 S CB -0.687 62.531 63.200 0.030 0.000 0.876 60 S HN 0.441 nan 8.310 nan 0.000 0.448 61 G N 1.305 110.133 108.800 0.047 0.000 2.422 61 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.218 61 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.218 61 G C 1.381 176.330 174.900 0.082 0.000 1.146 61 G CA 0.913 46.042 45.100 0.049 0.000 0.769 61 G HN 0.571 nan 8.290 nan 0.000 0.547 62 I N 1.243 121.880 120.570 0.112 0.000 2.179 62 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 62 I C 3.094 179.340 176.117 0.216 0.000 1.088 62 I CA 1.047 62.466 61.300 0.198 0.000 1.357 62 I CB -0.507 37.596 38.000 0.172 0.000 1.051 62 I HN 0.244 nan 8.210 nan 0.000 0.409 63 G N 0.548 109.426 108.800 0.131 0.000 2.446 63 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 63 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 63 G C 1.725 176.686 174.900 0.102 0.000 1.168 63 G CA 0.887 46.052 45.100 0.108 0.000 0.771 63 G HN 0.498 nan 8.290 nan 0.000 0.551 64 G N 0.672 109.518 108.800 0.076 0.000 2.418 64 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 64 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 64 G C 1.773 176.702 174.900 0.049 0.000 1.158 64 G CA 0.994 46.123 45.100 0.049 0.000 0.771 64 G HN 0.377 nan 8.290 nan 0.000 0.545 65 L N 1.267 122.526 121.223 0.059 0.000 2.012 65 L HA 0.040 4.379 4.340 -0.002 0.000 0.210 65 L C 3.201 180.104 176.870 0.055 0.000 1.073 65 L CA 2.178 57.020 54.840 0.004 0.000 0.748 65 L CB -0.592 41.430 42.059 -0.062 0.000 0.891 65 L HN 0.257 nan 8.230 nan 0.000 0.431 66 A N -0.507 122.462 122.820 0.248 0.000 1.908 66 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 66 A C 2.257 179.938 177.584 0.162 0.000 1.181 66 A CA 2.201 54.445 52.037 0.345 0.000 0.627 66 A CB -0.901 18.296 19.000 0.329 0.000 0.818 66 A HN 0.497 nan 8.150 nan 0.000 0.445 67 I N -0.413 120.216 120.570 0.099 0.000 2.142 67 I HA -0.206 3.963 4.170 -0.002 0.000 0.240 67 I C 2.765 178.895 176.117 0.023 0.000 1.078 67 I CA 1.207 62.536 61.300 0.048 0.000 1.343 67 I CB -0.714 37.300 38.000 0.025 0.000 1.046 67 I HN 0.392 nan 8.210 nan 0.000 0.405 68 G N 0.990 109.799 108.800 0.015 0.000 2.476 68 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 68 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 68 G C 1.715 176.638 174.900 0.039 0.000 1.164 68 G CA 0.743 45.844 45.100 0.001 0.000 0.768 68 G HN 0.278 nan 8.290 nan 0.000 0.560 69 L N 0.623 121.880 121.223 0.058 0.000 2.083 69 L HA -0.044 4.295 4.340 -0.002 0.000 0.209 69 L C 3.403 180.416 176.870 0.238 0.000 1.083 69 L CA 0.946 55.864 54.840 0.129 0.000 0.752 69 L CB -0.337 41.746 42.059 0.040 0.000 0.899 69 L HN 0.318 nan 8.230 nan 0.000 0.433 70 A N 0.062 122.970 122.820 0.145 0.000 1.933 70 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 70 A C 2.200 179.803 177.584 0.031 0.000 1.175 70 A CA 1.262 53.348 52.037 0.081 0.000 0.628 70 A CB -0.658 18.361 19.000 0.032 0.000 0.814 70 A HN 0.384 nan 8.150 nan 0.000 0.444 71 L N -0.902 120.337 121.223 0.026 0.000 2.265 71 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 71 L C 1.786 178.707 176.870 0.085 0.000 1.117 71 L CA 0.742 55.593 54.840 0.019 0.000 0.782 71 L CB -0.295 41.702 42.059 -0.104 0.000 0.914 71 L HN 0.344 nan 8.230 nan 0.000 0.441 72 Q N -0.107 119.757 119.800 0.107 0.000 2.201 72 Q HA 0.180 4.518 4.340 -0.002 0.000 0.217 72 Q C 1.289 177.285 176.000 -0.008 0.000 0.860 72 Q CA 0.607 56.478 55.803 0.114 0.000 0.984 72 Q CB 0.814 29.685 28.738 0.221 0.000 1.095 72 Q HN 0.505 nan 8.270 nan 0.000 0.477 73 G N 0.279 109.059 108.800 -0.033 0.000 2.176 73 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 73 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 73 G C -0.013 174.755 174.900 -0.221 0.000 0.979 73 G CA -0.162 44.843 45.100 -0.158 0.000 0.641 73 G HN 0.298 nan 8.290 nan 0.000 0.530 74 F N -0.190 119.769 119.950 0.015 0.000 2.368 74 F HA 0.662 5.187 4.527 -0.002 0.000 0.315 74 F C 1.316 177.136 175.800 0.033 0.000 1.145 74 F CA -0.491 57.530 58.000 0.035 0.000 1.095 74 F CB 0.817 39.853 39.000 0.060 0.000 1.286 74 F HN -0.035 nan 8.300 nan 0.000 0.530 75 R N 2.276 122.932 120.500 0.260 0.000 2.790 75 R HA 0.371 4.709 4.340 -0.002 0.000 0.274 75 R C -2.830 173.554 176.300 0.139 0.000 1.334 75 R CA -1.858 54.327 56.100 0.142 0.000 1.543 75 R CB 0.153 30.502 30.300 0.082 0.000 1.154 75 R HN 0.183 nan 8.270 nan 0.000 0.601 76 P HA 0.037 nan 4.420 nan 0.000 0.276 76 P C -0.795 176.475 177.300 -0.050 0.000 1.230 76 P CA -0.221 62.980 63.100 0.168 0.000 0.776 76 P CB 1.406 33.282 31.700 0.294 0.000 0.888 77 V N 5.074 124.861 119.914 -0.213 0.000 2.271 77 V HA 0.235 4.354 4.120 -0.002 0.000 0.259 77 V C -2.006 173.741 176.094 -0.579 0.000 1.030 77 V CA -1.733 60.384 62.300 -0.306 0.000 0.957 77 V CB 0.619 32.304 31.823 -0.230 0.000 1.186 77 V HN 0.544 nan 8.190 nan 0.000 0.471 78 P HA 0.249 nan 4.420 nan 0.000 0.274 78 P C -0.457 176.589 177.300 -0.424 0.000 1.237 78 P CA -0.092 62.452 63.100 -0.927 0.000 0.793 78 P CB 1.651 32.929 31.700 -0.705 0.000 0.977 79 E N 1.296 121.301 120.200 -0.325 0.000 2.183 79 E HA 0.400 4.748 4.350 -0.002 0.000 0.271 79 E C -0.812 175.749 176.600 -0.065 0.000 0.919 79 E CA -0.793 55.516 56.400 -0.150 0.000 0.781 79 E CB 0.845 30.468 29.700 -0.128 0.000 1.140 79 E HN 0.247 nan 8.360 nan 0.000 0.402 80 I N 4.378 124.947 120.570 -0.001 0.000 2.321 80 I HA 0.057 4.226 4.170 -0.002 0.000 0.291 80 I C 1.310 177.443 176.117 0.027 0.000 0.998 80 I CA 0.099 61.440 61.300 0.068 0.000 1.227 80 I CB 1.298 39.377 38.000 0.132 0.000 1.368 80 I HN 0.833 nan 8.210 nan 0.000 0.466 81 Q N 4.389 124.231 119.800 0.070 0.000 2.135 81 Q HA -0.055 4.284 4.340 -0.002 0.000 0.204 81 Q C -0.614 175.027 176.000 -0.599 0.000 0.981 81 Q CA 1.726 57.452 55.803 -0.129 0.000 0.856 81 Q CB 0.329 29.138 28.738 0.117 0.000 0.902 81 Q HN 0.541 nan 8.270 nan 0.000 0.425 82 F N -2.470 117.231 119.950 -0.415 0.000 2.591 82 F HA 0.201 4.726 4.527 -0.002 0.000 0.309 82 F C -0.187 175.323 175.800 -0.484 0.000 1.098 82 F CA -1.013 56.626 58.000 -0.602 0.000 0.937 82 F CB 1.091 39.385 39.000 -1.177 0.000 1.250 82 F HN -0.152 nan 8.300 nan 0.000 0.447 83 F N 1.483 121.310 119.950 -0.204 0.000 2.502 83 F HA 0.118 4.644 4.527 -0.002 0.000 0.298 83 F C 2.007 177.647 175.800 -0.267 0.000 1.111 83 F CA 1.258 59.140 58.000 -0.197 0.000 1.445 83 F CB -0.449 38.453 39.000 -0.163 0.000 1.081 83 F HN 0.583 nan 8.300 nan 0.000 0.558 84 G N -0.564 108.048 108.800 -0.314 0.000 2.501 84 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 84 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 84 G C 1.202 175.973 174.900 -0.215 0.000 1.114 84 G CA 0.492 45.380 45.100 -0.354 0.000 0.757 84 G HN 0.316 nan 8.290 nan 0.000 0.559 85 F N -0.042 119.789 119.950 -0.198 0.000 2.797 85 F HA 0.224 4.750 4.527 -0.001 0.000 0.302 85 F C 2.188 177.846 175.800 -0.237 0.000 1.130 85 F CA -1.306 56.610 58.000 -0.139 0.000 1.387 85 F CB -0.673 38.312 39.000 -0.025 0.000 1.107 85 F HN 0.044 nan 8.300 nan 0.000 0.577 86 V N -0.179 119.508 119.914 -0.378 0.000 2.688 86 V HA -0.319 3.800 4.120 -0.002 0.000 0.256 86 V C 2.168 178.122 176.094 -0.234 0.000 1.084 86 V CA 1.871 63.886 62.300 -0.475 0.000 1.103 86 V CB -0.593 30.524 31.823 -1.175 0.000 0.688 86 V HN 0.254 nan 8.190 nan 0.000 0.480 87 Y N 0.654 120.886 120.300 -0.113 0.000 2.256 87 Y HA -0.152 4.397 4.550 -0.002 0.000 0.288 87 Y C 2.437 178.319 175.900 -0.029 0.000 1.155 87 Y CA 1.597 59.659 58.100 -0.062 0.000 1.203 87 Y CB -0.728 37.711 38.460 -0.034 0.000 0.980 87 Y HN 0.362 nan 8.280 nan 0.000 0.530 88 E N -0.879 119.401 120.200 0.133 0.000 2.268 88 E HA -0.068 4.281 4.350 -0.002 0.000 0.195 88 E C 1.650 178.282 176.600 0.054 0.000 0.995 88 E CA 0.679 57.125 56.400 0.076 0.000 0.836 88 E CB -0.020 29.710 29.700 0.050 0.000 0.763 88 E HN 0.230 nan 8.360 nan 0.000 0.491 89 V N 0.036 119.976 119.914 0.045 0.000 3.253 89 V HA 0.083 4.202 4.120 -0.002 0.000 0.320 89 V C 0.985 177.099 176.094 0.033 0.000 1.442 89 V CA 0.013 62.337 62.300 0.040 0.000 1.097 89 V CB 0.003 31.855 31.823 0.047 0.000 1.008 89 V HN 0.164 nan 8.190 nan 0.000 0.463 90 M N 0.205 119.825 119.600 0.034 0.000 2.149 90 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 90 M C 1.750 178.070 176.300 0.034 0.000 1.064 90 M CA 2.286 57.606 55.300 0.033 0.000 1.102 90 M CB -0.929 31.705 32.600 0.056 0.000 1.369 90 M HN 0.574 nan 8.290 nan 0.000 0.408 91 D N -0.169 120.251 120.400 0.033 0.000 2.097 91 D HA -0.090 4.548 4.640 -0.002 0.000 0.197 91 D C 1.880 178.198 176.300 0.030 0.000 0.984 91 D CA 1.498 55.514 54.000 0.028 0.000 0.826 91 D CB 0.234 41.049 40.800 0.024 0.000 0.973 91 D HN 0.156 nan 8.370 nan 0.000 0.460 92 S N -0.632 115.088 115.700 0.035 0.000 2.383 92 S HA -0.125 4.344 4.470 -0.002 0.000 0.229 92 S C 1.996 176.621 174.600 0.042 0.000 1.030 92 S CA 0.814 59.037 58.200 0.039 0.000 1.002 92 S CB -0.229 62.999 63.200 0.047 0.000 0.829 92 S HN 0.328 nan 8.310 nan 0.000 0.467 93 I N 0.145 120.741 120.570 0.044 0.000 2.162 93 I HA -0.156 4.013 4.170 -0.002 0.000 0.238 93 I C 2.143 178.284 176.117 0.039 0.000 1.076 93 I CA 0.971 62.300 61.300 0.048 0.000 1.353 93 I CB -0.351 37.685 38.000 0.060 0.000 1.063 93 I HN 0.357 nan 8.210 nan 0.000 0.408 94 C N 0.404 119.724 119.300 0.033 0.000 2.518 94 C HA 0.175 4.634 4.460 -0.002 0.000 0.283 94 C C 2.741 177.740 174.990 0.015 0.000 1.351 94 C CA 0.420 59.451 59.018 0.022 0.000 1.745 94 C CB -1.054 26.699 27.740 0.022 0.000 2.107 94 C HN 0.640 nan 8.230 nan 0.000 0.502 95 G N -0.587 108.225 108.800 0.020 0.000 2.572 95 G HA2 0.004 3.963 3.960 -0.002 0.000 0.216 95 G HA3 0.004 3.963 3.960 -0.002 0.000 0.216 95 G C 1.607 176.522 174.900 0.024 0.000 1.133 95 G CA 0.715 45.826 45.100 0.018 0.000 0.791 95 G HN 0.482 nan 8.290 nan 0.000 0.538 96 Q N -0.798 119.020 119.800 0.029 0.000 2.274 96 Q HA 0.180 4.519 4.340 -0.002 0.000 0.172 96 Q C 2.525 178.549 176.000 0.041 0.000 0.613 96 Q CA 0.550 56.372 55.803 0.033 0.000 0.789 96 Q CB -0.849 27.905 28.738 0.027 0.000 1.125 96 Q HN 0.525 nan 8.270 nan 0.000 0.501 97 M N 0.295 119.920 119.600 0.041 0.000 2.159 97 M HA 0.116 4.595 4.480 -0.002 0.000 0.263 97 M C 1.967 178.301 176.300 0.056 0.000 1.063 97 M CA 2.153 57.482 55.300 0.049 0.000 1.110 97 M CB -0.499 32.130 32.600 0.049 0.000 1.374 97 M HN 0.076 nan 8.290 nan 0.000 0.411 98 A N 1.286 124.133 122.820 0.044 0.000 2.024 98 A HA -0.124 4.194 4.320 -0.002 0.000 0.220 98 A C 2.122 179.731 177.584 0.043 0.000 1.164 98 A CA 1.720 53.779 52.037 0.036 0.000 0.643 98 A CB -0.604 18.405 19.000 0.016 0.000 0.806 98 A HN 0.734 nan 8.150 nan 0.000 0.451 99 R N -1.499 119.034 120.500 0.055 0.000 2.397 99 R HA 0.394 4.733 4.340 -0.002 0.000 0.241 99 R C 1.356 177.753 176.300 0.161 0.000 0.914 99 R CA 0.041 56.190 56.100 0.082 0.000 1.071 99 R CB 0.012 30.344 30.300 0.054 0.000 1.116 99 R HN 0.475 nan 8.270 nan 0.000 0.524 100 I N 0.927 121.575 120.570 0.130 0.000 2.353 100 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 100 I C 2.723 178.948 176.117 0.180 0.000 1.119 100 I CA 1.103 62.484 61.300 0.136 0.000 1.417 100 I CB -0.086 37.969 38.000 0.093 0.000 1.078 100 I HN 0.124 nan 8.210 nan 0.000 0.421 101 R N 0.219 120.832 120.500 0.188 0.000 2.070 101 R HA -0.265 4.074 4.340 -0.002 0.000 0.233 101 R C 2.554 178.960 176.300 0.176 0.000 1.137 101 R CA 2.087 58.299 56.100 0.186 0.000 0.945 101 R CB -0.535 29.865 30.300 0.167 0.000 0.845 101 R HN 0.320 nan 8.270 nan 0.000 0.430 102 Y N 1.159 121.496 120.300 0.063 0.000 2.145 102 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 102 Y C 2.487 178.418 175.900 0.051 0.000 1.145 102 Y CA 2.131 60.259 58.100 0.048 0.000 1.148 102 Y CB -0.351 38.132 38.460 0.038 0.000 0.981 102 Y HN -0.001 nan 8.280 nan 0.000 0.507 103 R N -0.226 120.433 120.500 0.265 0.000 2.105 103 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 103 R C 1.535 177.863 176.300 0.045 0.000 1.135 103 R CA 1.999 58.188 56.100 0.150 0.000 0.967 103 R CB -0.506 29.898 30.300 0.175 0.000 0.861 103 R HN 0.556 nan 8.270 nan 0.000 0.442 104 T N -3.662 110.941 114.554 0.083 0.000 3.105 104 T HA 0.236 4.585 4.350 -0.002 0.000 0.253 104 T C 0.901 175.617 174.700 0.027 0.000 1.047 104 T CA 0.215 62.373 62.100 0.098 0.000 0.944 104 T CB 0.791 69.804 68.868 0.242 0.000 1.016 104 T HN 0.361 nan 8.240 nan 0.000 0.544 105 G N 1.005 109.784 108.800 -0.035 0.000 2.323 105 G HA2 0.108 4.067 3.960 -0.002 0.000 0.292 105 G HA3 0.108 4.067 3.960 -0.002 0.000 0.292 105 G C 1.127 176.014 174.900 -0.022 0.000 1.040 105 G CA 0.326 45.387 45.100 -0.065 0.000 0.942 105 G HN 1.763 nan 8.290 nan 0.000 0.506 106 G N -0.810 108.002 108.800 0.020 0.000 2.179 106 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 106 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 106 G C 1.220 176.129 174.900 0.014 0.000 0.977 106 G CA 1.359 46.475 45.100 0.026 0.000 0.641 106 G HN 1.566 nan 8.290 nan 0.000 0.533 107 R N -0.321 120.171 120.500 -0.013 0.000 2.148 107 R HA 0.229 4.568 4.340 -0.002 0.000 0.227 107 R C 0.391 176.538 176.300 -0.255 0.000 1.103 107 R CA 1.188 57.200 56.100 -0.146 0.000 0.983 107 R CB -0.209 29.979 30.300 -0.188 0.000 0.874 107 R HN 0.489 nan 8.270 nan 0.000 0.451 108 Y N -1.228 119.122 120.300 0.083 0.000 2.576 108 Y HA 0.385 4.934 4.550 -0.001 0.000 0.346 108 Y C -0.368 175.629 175.900 0.161 0.000 1.018 108 Y CA -0.948 57.208 58.100 0.093 0.000 1.050 108 Y CB 1.819 40.304 38.460 0.042 0.000 1.280 108 Y HN 0.242 nan 8.280 nan 0.000 0.474 109 H N -1.149 118.049 119.070 0.212 0.000 2.990 109 H HA 0.713 5.268 4.556 -0.001 0.000 0.343 109 H C -1.580 173.816 175.328 0.114 0.000 1.270 109 H CA -1.337 54.789 56.048 0.131 0.000 1.118 109 H CB 1.370 31.182 29.762 0.084 0.000 1.861 109 H HN 0.390 nan 8.280 nan 0.000 0.544 110 M N 2.384 122.051 119.600 0.112 0.000 2.182 110 M HA 0.228 4.707 4.480 -0.002 0.000 0.285 110 M C -2.687 173.670 176.300 0.095 0.000 0.956 110 M CA -1.953 53.375 55.300 0.047 0.000 0.878 110 M CB 1.212 33.854 32.600 0.069 0.000 1.373 110 M HN 0.518 nan 8.290 nan 0.000 0.393 111 P HA 0.275 nan 4.420 nan 0.000 0.226 111 P C -0.447 176.887 177.300 0.057 0.000 1.783 111 P CA 0.252 63.416 63.100 0.107 0.000 0.980 111 P CB -0.366 31.414 31.700 0.133 0.000 1.967 112 I N 0.785 121.383 120.570 0.046 0.000 2.412 112 I HA 0.304 4.473 4.170 -0.002 0.000 0.296 112 I C 0.304 176.417 176.117 -0.007 0.000 0.987 112 I CA -0.379 60.935 61.300 0.023 0.000 1.180 112 I CB 1.978 39.999 38.000 0.036 0.000 1.340 112 I HN -0.098 nan 8.210 nan 0.000 0.455 113 T N 6.840 121.364 114.554 -0.049 0.000 2.815 113 T HA 0.537 4.886 4.350 -0.002 0.000 0.289 113 T C -0.160 174.489 174.700 -0.086 0.000 1.000 113 T CA -0.320 61.740 62.100 -0.067 0.000 0.958 113 T CB 0.801 69.598 68.868 -0.118 0.000 0.944 113 T HN 0.259 nan 8.240 nan 0.000 0.442 114 I N 3.754 124.299 120.570 -0.040 0.000 2.304 114 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 114 I C 0.651 176.765 176.117 -0.004 0.000 1.018 114 I CA -0.628 60.648 61.300 -0.039 0.000 1.260 114 I CB 0.852 38.858 38.000 0.010 0.000 1.390 114 I HN 0.293 nan 8.210 nan 0.000 0.475 115 R N 4.073 124.562 120.500 -0.018 0.000 2.297 115 R HA 0.599 4.938 4.340 -0.002 0.000 0.308 115 R C -0.538 175.773 176.300 0.018 0.000 1.029 115 R CA -0.343 55.788 56.100 0.053 0.000 0.929 115 R CB 1.717 32.043 30.300 0.044 0.000 1.046 115 R HN 0.529 nan 8.270 nan 0.000 0.461 116 S N 3.352 119.050 115.700 -0.004 0.000 2.603 116 S HA 0.414 4.883 4.470 -0.002 0.000 0.274 116 S C -2.716 171.867 174.600 -0.028 0.000 1.168 116 S CA -1.455 56.739 58.200 -0.010 0.000 0.963 116 S CB 1.632 64.880 63.200 0.081 0.000 1.078 116 S HN 0.361 nan 8.310 nan 0.000 0.477 117 P HA 0.492 nan 4.420 nan 0.000 0.278 117 P C -0.958 176.381 177.300 0.065 0.000 1.238 117 P CA -0.230 62.823 63.100 -0.079 0.000 0.794 117 P CB 0.393 32.001 31.700 -0.154 0.000 0.955 118 F N -1.357 118.422 119.950 -0.286 0.000 2.789 118 F HA 0.805 5.330 4.527 -0.002 0.000 0.319 118 F C -0.451 175.040 175.800 -0.514 0.000 1.168 118 F CA -0.521 57.322 58.000 -0.262 0.000 0.934 118 F CB 0.773 39.657 39.000 -0.194 0.000 1.375 118 F HN 0.797 nan 8.300 nan 0.000 0.480 119 G N -0.240 108.060 108.800 -0.833 0.000 2.650 119 G HA2 0.487 4.445 3.960 -0.002 0.000 0.686 119 G HA3 0.487 4.445 3.960 -0.002 0.000 0.686 119 G C -0.637 173.927 174.900 -0.561 0.000 1.205 119 G CA -0.343 44.004 45.100 -1.255 0.000 0.781 119 G HN 1.857 nan 8.290 nan 0.000 0.648 120 G N -1.412 107.326 108.800 -0.105 0.000 2.552 120 G HA2 0.880 4.839 3.960 -0.002 0.000 0.318 120 G HA3 0.880 4.839 3.960 -0.002 0.000 0.318 120 G C 1.165 176.207 174.900 0.238 0.000 1.240 120 G CA 0.817 46.031 45.100 0.189 0.000 1.002 120 G HN 2.530 nan 8.290 nan 0.000 0.493 121 G N -2.618 106.339 108.800 0.260 0.000 2.201 121 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.212 121 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.212 121 G C 0.747 175.734 174.900 0.144 0.000 0.994 121 G CA 0.837 46.059 45.100 0.202 0.000 0.644 121 G HN 1.983 nan 8.290 nan 0.000 0.508 122 V N -3.601 116.412 119.914 0.166 0.000 3.253 122 V HA 0.529 4.648 4.120 -0.002 0.000 0.320 122 V C 0.881 177.100 176.094 0.209 0.000 1.442 122 V CA 0.365 62.737 62.300 0.120 0.000 1.097 122 V CB -0.704 31.182 31.823 0.105 0.000 1.008 122 V HN 0.719 nan 8.190 nan 0.000 0.463 123 H N 1.487 120.608 119.070 0.084 0.000 2.748 123 H HA -0.128 4.427 4.556 -0.002 0.000 0.322 123 H C 0.834 176.184 175.328 0.036 0.000 1.208 123 H CA 0.848 56.936 56.048 0.067 0.000 1.151 123 H CB -2.031 27.766 29.762 0.059 0.000 1.505 123 H HN 0.956 nan 8.280 nan 0.000 0.429 124 T N -1.523 113.094 114.554 0.104 0.000 2.788 124 T HA 0.546 4.895 4.350 -0.002 0.000 0.287 124 T C -1.618 172.986 174.700 -0.160 0.000 1.007 124 T CA -1.524 60.557 62.100 -0.033 0.000 1.005 124 T CB 1.874 70.712 68.868 -0.050 0.000 1.012 124 T HN 0.062 nan 8.240 nan 0.000 0.530 125 P HA 0.193 nan 4.420 nan 0.000 0.274 125 P C -0.020 177.042 177.300 -0.397 0.000 1.260 125 P CA -0.615 62.242 63.100 -0.405 0.000 0.793 125 P CB 0.177 31.524 31.700 -0.589 0.000 1.048 126 E N 0.263 120.312 120.200 -0.252 0.000 2.437 126 E HA -0.035 4.314 4.350 -0.002 0.000 0.263 126 E C 0.215 176.801 176.600 -0.022 0.000 1.030 126 E CA -0.093 56.216 56.400 -0.152 0.000 0.934 126 E CB -0.200 29.426 29.700 -0.124 0.000 0.943 126 E HN 0.368 nan 8.360 nan 0.000 0.444 127 L N 2.911 124.122 121.223 -0.020 0.000 4.179 127 L HA -0.307 4.032 4.340 -0.002 0.000 0.418 127 L C 0.299 177.152 176.870 -0.028 0.000 1.168 127 L CA 0.448 55.303 54.840 0.025 0.000 0.972 127 L CB -1.413 40.743 42.059 0.162 0.000 2.005 127 L HN 0.719 nan 8.230 nan 0.000 0.935 128 H N -2.558 116.288 119.070 -0.372 0.000 2.516 128 H HA 0.186 4.740 4.556 -0.002 0.000 0.284 128 H C 1.913 177.050 175.328 -0.319 0.000 0.999 128 H CA 1.274 56.994 56.048 -0.547 0.000 1.303 128 H CB 0.442 29.729 29.762 -0.792 0.000 1.452 128 H HN 0.229 nan 8.280 nan 0.000 0.530 129 S N 0.116 115.614 115.700 -0.336 0.000 2.523 129 S HA 0.059 4.528 4.470 -0.002 0.000 0.217 129 S C -0.216 174.035 174.600 -0.583 0.000 0.996 129 S CA -0.258 57.641 58.200 -0.502 0.000 0.921 129 S CB 0.252 63.021 63.200 -0.718 0.000 0.829 129 S HN 0.340 nan 8.310 nan 0.000 0.495 130 D N 2.394 122.508 120.400 -0.478 0.000 2.506 130 D HA 0.061 4.700 4.640 -0.002 0.000 0.234 130 D C -0.206 176.145 176.300 0.084 0.000 1.143 130 D CA 0.763 54.647 54.000 -0.193 0.000 0.871 130 D CB 0.380 41.128 40.800 -0.087 0.000 1.190 130 D HN -0.051 nan 8.370 nan 0.000 0.459 131 S N 1.612 117.436 115.700 0.206 0.000 2.464 131 S HA 0.228 4.697 4.470 -0.002 0.000 0.313 131 S C 0.719 175.413 174.600 0.155 0.000 1.078 131 S CA -0.533 57.815 58.200 0.246 0.000 1.096 131 S CB 0.037 63.435 63.200 0.330 0.000 1.032 131 S HN 0.315 nan 8.310 nan 0.000 0.498 132 L N 2.853 124.156 121.223 0.133 0.000 2.910 132 L HA 0.179 4.518 4.340 -0.002 0.000 0.252 132 L C 2.288 179.272 176.870 0.189 0.000 1.195 132 L CA -0.138 54.772 54.840 0.117 0.000 1.003 132 L CB -0.039 41.965 42.059 -0.092 0.000 1.328 132 L HN 0.550 nan 8.230 nan 0.000 0.540 133 E N 1.086 121.330 120.200 0.072 0.000 2.171 133 E HA -0.204 4.144 4.350 -0.002 0.000 0.197 133 E C 1.808 178.414 176.600 0.010 0.000 0.997 133 E CA 1.651 58.031 56.400 -0.034 0.000 0.810 133 E CB -0.314 29.263 29.700 -0.204 0.000 0.738 133 E HN 0.403 nan 8.360 nan 0.000 0.467 134 G N 1.594 110.422 108.800 0.047 0.000 2.448 134 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 134 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 134 G C 1.778 176.704 174.900 0.045 0.000 1.127 134 G CA 0.891 46.017 45.100 0.043 0.000 0.766 134 G HN 0.233 nan 8.290 nan 0.000 0.552 135 L N 0.527 121.790 121.223 0.066 0.000 2.023 135 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 135 L C 3.051 179.953 176.870 0.052 0.000 1.073 135 L CA 1.203 56.080 54.840 0.063 0.000 0.745 135 L CB -0.667 41.433 42.059 0.068 0.000 0.900 135 L HN 0.233 nan 8.230 nan 0.000 0.435 136 V N -2.820 117.139 119.914 0.075 0.000 2.809 136 V HA 0.005 4.124 4.120 -0.002 0.000 0.256 136 V C 2.544 178.646 176.094 0.014 0.000 1.080 136 V CA 1.133 63.471 62.300 0.062 0.000 1.102 136 V CB -1.120 30.774 31.823 0.118 0.000 0.705 136 V HN 0.306 nan 8.190 nan 0.000 0.475 137 A N 0.152 122.968 122.820 -0.007 0.000 2.076 137 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 137 A C 2.164 179.735 177.584 -0.021 0.000 1.160 137 A CA 1.877 53.894 52.037 -0.035 0.000 0.653 137 A CB -0.532 18.434 19.000 -0.058 0.000 0.801 137 A HN 0.692 nan 8.150 nan 0.000 0.455 138 Q N -1.368 118.429 119.800 -0.005 0.000 2.403 138 Q HA 0.042 4.381 4.340 -0.002 0.000 0.203 138 Q C 0.320 176.314 176.000 -0.011 0.000 0.932 138 Q CA 0.062 55.862 55.803 -0.006 0.000 0.945 138 Q CB 0.246 28.986 28.738 0.004 0.000 1.045 138 Q HN 0.599 nan 8.270 nan 0.000 0.511 139 Q N 1.842 121.636 119.800 -0.009 0.000 2.398 139 Q HA 0.231 4.570 4.340 -0.002 0.000 0.251 139 Q C -2.540 173.444 176.000 -0.026 0.000 0.999 139 Q CA -2.535 53.258 55.803 -0.016 0.000 0.874 139 Q CB 0.975 29.712 28.738 -0.002 0.000 1.215 139 Q HN -0.128 nan 8.270 nan 0.000 0.470 140 P HA 0.139 nan 4.420 nan 0.000 0.265 140 P C 0.423 177.696 177.300 -0.045 0.000 1.187 140 P CA 1.116 64.185 63.100 -0.052 0.000 0.766 140 P CB 0.799 32.447 31.700 -0.087 0.000 0.820 141 G N 1.215 110.002 108.800 -0.021 0.000 2.213 141 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.236 141 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.236 141 G C -0.173 174.736 174.900 0.014 0.000 0.991 141 G CA -0.332 44.770 45.100 0.003 0.000 0.629 141 G HN 0.457 nan 8.290 nan 0.000 0.517 142 L N 0.246 121.472 121.223 0.004 0.000 2.334 142 L HA 0.701 5.040 4.340 -0.002 0.000 0.272 142 L C 0.333 177.200 176.870 -0.004 0.000 1.020 142 L CA -0.967 53.877 54.840 0.006 0.000 0.812 142 L CB 1.681 43.744 42.059 0.007 0.000 1.264 142 L HN -0.018 nan 8.230 nan 0.000 0.439 143 K N 1.175 121.573 120.400 -0.005 0.000 2.259 143 K HA 0.687 5.006 4.320 -0.002 0.000 0.252 143 K C -1.438 175.142 176.600 -0.034 0.000 0.936 143 K CA -0.752 55.524 56.287 -0.017 0.000 0.810 143 K CB 2.706 35.203 32.500 -0.005 0.000 1.143 143 K HN 0.213 nan 8.250 nan 0.000 0.427 144 V N 2.744 122.619 119.914 -0.065 0.000 2.409 144 V HA 0.293 4.412 4.120 -0.002 0.000 0.290 144 V C -0.664 175.349 176.094 -0.135 0.000 1.017 144 V CA -0.947 61.284 62.300 -0.116 0.000 0.841 144 V CB 1.540 33.273 31.823 -0.150 0.000 1.003 144 V HN 0.454 nan 8.190 nan 0.000 0.426 145 V N 6.365 126.201 119.914 -0.129 0.000 2.459 145 V HA 0.582 4.701 4.120 -0.002 0.000 0.295 145 V C -0.270 175.643 176.094 -0.303 0.000 1.029 145 V CA -0.419 61.803 62.300 -0.129 0.000 0.874 145 V CB 1.988 33.839 31.823 0.045 0.000 0.985 145 V HN 0.742 nan 8.190 nan 0.000 0.438 146 I N 6.186 126.614 120.570 -0.238 0.000 2.542 146 I HA 0.355 4.524 4.170 -0.002 0.000 0.278 146 I C -2.687 173.375 176.117 -0.093 0.000 1.069 146 I CA -1.655 59.521 61.300 -0.206 0.000 1.100 146 I CB 2.127 40.105 38.000 -0.037 0.000 1.204 146 I HN 0.434 nan 8.210 nan 0.000 0.470 147 P HA 0.186 nan 4.420 nan 0.000 0.274 147 P C 0.485 177.809 177.300 0.041 0.000 1.237 147 P CA -0.263 62.822 63.100 -0.024 0.000 0.793 147 P CB 1.094 32.781 31.700 -0.021 0.000 0.977 148 S N -1.415 114.342 115.700 0.095 0.000 2.632 148 S HA 0.203 4.672 4.470 -0.002 0.000 0.237 148 S C 0.387 175.118 174.600 0.218 0.000 1.037 148 S CA 0.121 58.388 58.200 0.112 0.000 1.009 148 S CB -0.530 62.724 63.200 0.090 0.000 0.974 148 S HN 0.607 nan 8.310 nan 0.000 0.544 149 T N -1.868 112.823 114.554 0.229 0.000 2.883 149 T HA 0.613 4.962 4.350 -0.002 0.000 0.301 149 T C -2.824 171.984 174.700 0.180 0.000 1.158 149 T CA -1.658 60.627 62.100 0.310 0.000 1.007 149 T CB 1.547 70.613 68.868 0.331 0.000 1.186 149 T HN -0.269 nan 8.240 nan 0.000 0.499 150 P HA -0.097 nan 4.420 nan 0.000 0.215 150 P C 1.084 178.490 177.300 0.175 0.000 1.153 150 P CA 0.894 64.032 63.100 0.063 0.000 0.853 150 P CB -0.155 31.527 31.700 -0.030 0.000 0.788 151 Y N 0.813 121.192 120.300 0.131 0.000 2.181 151 Y HA -0.201 4.348 4.550 -0.002 0.000 0.288 151 Y C 1.862 177.914 175.900 0.253 0.000 1.146 151 Y CA 1.718 59.937 58.100 0.198 0.000 1.164 151 Y CB -0.770 37.761 38.460 0.118 0.000 0.982 151 Y HN -0.118 nan 8.280 nan 0.000 0.515 152 D N 0.181 120.720 120.400 0.232 0.000 2.117 152 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 152 D C 2.305 178.667 176.300 0.105 0.000 0.982 152 D CA 1.436 55.523 54.000 0.145 0.000 0.828 152 D CB -0.554 40.361 40.800 0.191 0.000 0.967 152 D HN 0.490 nan 8.370 nan 0.000 0.464 153 A N 1.239 124.146 122.820 0.146 0.000 1.883 153 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 153 A C 2.112 179.778 177.584 0.137 0.000 1.186 153 A CA 2.023 54.209 52.037 0.248 0.000 0.624 153 A CB -0.491 18.646 19.000 0.228 0.000 0.822 153 A HN 0.201 nan 8.150 nan 0.000 0.444 154 K N -0.781 119.609 120.400 -0.017 0.000 2.001 154 K HA -0.065 4.254 4.320 -0.002 0.000 0.208 154 K C 2.052 178.398 176.600 -0.423 0.000 1.048 154 K CA 1.467 57.630 56.287 -0.207 0.000 0.932 154 K CB -0.610 31.767 32.500 -0.205 0.000 0.715 154 K HN 0.335 nan 8.250 nan 0.000 0.437 155 G N 1.155 109.654 108.800 -0.501 0.000 2.422 155 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 155 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 155 G C 1.479 176.258 174.900 -0.201 0.000 1.146 155 G CA 0.709 45.510 45.100 -0.498 0.000 0.769 155 G HN 0.227 nan 8.290 nan 0.000 0.547 156 L N -0.496 120.693 121.223 -0.056 0.000 2.131 156 L HA 0.088 4.427 4.340 -0.002 0.000 0.206 156 L C 2.609 179.450 176.870 -0.048 0.000 1.087 156 L CA 0.111 54.983 54.840 0.053 0.000 0.767 156 L CB -0.313 41.885 42.059 0.231 0.000 0.917 156 L HN 0.181 nan 8.230 nan 0.000 0.441 157 L N 0.293 121.364 121.223 -0.253 0.000 2.046 157 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 157 L C 2.306 178.923 176.870 -0.422 0.000 1.077 157 L CA 1.792 56.197 54.840 -0.726 0.000 0.747 157 L CB -0.410 41.120 42.059 -0.880 0.000 0.896 157 L HN 0.104 nan 8.230 nan 0.000 0.432 158 I N -1.344 119.031 120.570 -0.325 0.000 2.179 158 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 158 I C 2.418 178.426 176.117 -0.182 0.000 1.088 158 I CA 1.363 62.510 61.300 -0.254 0.000 1.357 158 I CB -0.484 37.347 38.000 -0.281 0.000 1.051 158 I HN 0.202 nan 8.210 nan 0.000 0.409 159 S N 0.725 116.335 115.700 -0.150 0.000 2.359 159 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 159 S C 2.267 176.820 174.600 -0.077 0.000 1.035 159 S CA 1.497 59.646 58.200 -0.085 0.000 1.018 159 S CB -0.423 62.750 63.200 -0.044 0.000 0.876 159 S HN 0.561 nan 8.310 nan 0.000 0.448 160 A N 1.323 124.081 122.820 -0.102 0.000 1.883 160 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 160 A C 2.089 179.614 177.584 -0.098 0.000 1.186 160 A CA 1.538 53.523 52.037 -0.087 0.000 0.624 160 A CB -0.776 18.149 19.000 -0.125 0.000 0.822 160 A HN 0.504 nan 8.150 nan 0.000 0.444 161 I N -1.091 119.391 120.570 -0.146 0.000 2.252 161 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 161 I C 2.681 178.759 176.117 -0.065 0.000 1.102 161 I CA 1.305 62.534 61.300 -0.118 0.000 1.385 161 I CB -0.282 37.623 38.000 -0.158 0.000 1.064 161 I HN 0.246 nan 8.210 nan 0.000 0.414 162 R N 0.284 120.744 120.500 -0.066 0.000 2.189 162 R HA -0.068 4.271 4.340 -0.002 0.000 0.218 162 R C 0.819 177.110 176.300 -0.014 0.000 1.074 162 R CA 0.343 56.420 56.100 -0.037 0.000 0.991 162 R CB -0.315 29.958 30.300 -0.045 0.000 0.883 162 R HN 0.325 nan 8.270 nan 0.000 0.457 163 D N 0.884 121.274 120.400 -0.016 0.000 2.458 163 D HA -0.056 4.583 4.640 -0.002 0.000 0.243 163 D C 0.034 176.353 176.300 0.031 0.000 1.146 163 D CA 0.287 54.288 54.000 0.002 0.000 0.877 163 D CB 0.636 41.435 40.800 -0.000 0.000 1.176 163 D HN 0.012 nan 8.370 nan 0.000 0.461 164 N N 2.968 121.692 118.700 0.040 0.000 2.370 164 N HA 0.039 4.778 4.740 -0.002 0.000 0.198 164 N C -0.616 174.990 175.510 0.160 0.000 1.156 164 N CA 0.197 53.310 53.050 0.106 0.000 0.839 164 N CB 0.491 38.970 38.487 -0.013 0.000 0.989 164 N HN 0.496 nan 8.380 nan 0.000 0.468 165 D N -0.180 120.276 120.400 0.094 0.000 2.493 165 D HA 0.348 4.987 4.640 -0.002 0.000 0.239 165 D C -2.709 173.631 176.300 0.067 0.000 1.049 165 D CA -1.491 52.567 54.000 0.098 0.000 1.008 165 D CB 2.012 42.854 40.800 0.071 0.000 1.398 165 D HN -0.182 nan 8.370 nan 0.000 0.513 166 P HA 0.095 nan 4.420 nan 0.000 0.267 166 P C -0.723 176.594 177.300 0.028 0.000 1.205 166 P CA -0.055 63.070 63.100 0.042 0.000 0.765 166 P CB 0.662 32.389 31.700 0.045 0.000 0.828 167 V N 5.306 125.232 119.914 0.020 0.000 2.588 167 V HA 0.336 4.455 4.120 -0.002 0.000 0.304 167 V C 0.020 176.126 176.094 0.019 0.000 1.042 167 V CA -0.673 61.638 62.300 0.019 0.000 0.877 167 V CB 1.968 33.806 31.823 0.025 0.000 0.996 167 V HN 0.365 nan 8.190 nan 0.000 0.425 168 I N 4.674 125.242 120.570 -0.003 0.000 2.315 168 I HA 0.362 4.531 4.170 -0.002 0.000 0.291 168 I C -0.576 175.513 176.117 -0.047 0.000 1.006 168 I CA -0.096 61.175 61.300 -0.049 0.000 1.265 168 I CB 0.815 38.746 38.000 -0.116 0.000 1.387 168 I HN 0.573 nan 8.210 nan 0.000 0.475 169 F N 7.902 127.734 119.950 -0.196 0.000 2.347 169 F HA 0.521 5.047 4.527 -0.002 0.000 0.366 169 F C -0.803 174.870 175.800 -0.213 0.000 1.107 169 F CA -0.572 57.324 58.000 -0.173 0.000 1.058 169 F CB 0.871 39.800 39.000 -0.118 0.000 1.236 169 F HN 0.236 nan 8.300 nan 0.000 0.456 170 L N 6.000 126.865 121.223 -0.597 0.000 2.296 170 L HA 0.465 4.804 4.340 -0.002 0.000 0.286 170 L C -0.669 176.038 176.870 -0.271 0.000 1.023 170 L CA -0.593 53.963 54.840 -0.473 0.000 0.812 170 L CB 1.673 43.271 42.059 -0.769 0.000 1.223 170 L HN 0.522 nan 8.230 nan 0.000 0.421 171 E N 2.344 122.494 120.200 -0.084 0.000 2.129 171 E HA 0.223 4.572 4.350 -0.002 0.000 0.268 171 E C -0.844 175.511 176.600 -0.408 0.000 0.900 171 E CA -0.693 55.573 56.400 -0.223 0.000 0.755 171 E CB 1.557 31.144 29.700 -0.187 0.000 1.117 171 E HN 0.386 nan 8.360 nan 0.000 0.410 172 H N 4.520 123.263 119.070 -0.545 0.000 2.878 172 H HA 0.081 4.636 4.556 -0.002 0.000 0.290 172 H C 0.972 175.801 175.328 -0.831 0.000 1.065 172 H CA 0.141 55.676 56.048 -0.856 0.000 1.477 172 H CB 0.715 30.087 29.762 -0.650 0.000 1.484 172 H HN 0.668 nan 8.280 nan 0.000 0.504 173 L N 4.081 124.834 121.223 -0.783 0.000 2.129 173 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 173 L C 2.615 179.371 176.870 -0.191 0.000 1.087 173 L CA 1.417 55.918 54.840 -0.566 0.000 0.757 173 L CB -0.168 41.650 42.059 -0.401 0.000 0.896 173 L HN 0.520 nan 8.230 nan 0.000 0.434 174 K N 0.213 120.663 120.400 0.084 0.000 2.288 174 K HA -0.075 4.244 4.320 -0.002 0.000 0.201 174 K C 1.696 178.306 176.600 0.015 0.000 1.048 174 K CA 0.798 57.132 56.287 0.079 0.000 0.956 174 K CB 0.151 32.705 32.500 0.090 0.000 0.746 174 K HN 0.330 nan 8.250 nan 0.000 0.461 175 L N -0.407 120.801 121.223 -0.024 0.000 2.640 175 L HA 0.052 4.391 4.340 -0.002 0.000 0.230 175 L C 1.328 178.211 176.870 0.023 0.000 1.123 175 L CA -0.257 54.600 54.840 0.029 0.000 0.900 175 L CB -0.123 41.942 42.059 0.009 0.000 1.146 175 L HN 0.058 nan 8.230 nan 0.000 0.484 176 Y N 2.326 122.584 120.300 -0.070 0.000 2.151 176 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 176 Y C 1.781 177.616 175.900 -0.110 0.000 1.166 176 Y CA 1.291 59.327 58.100 -0.107 0.000 1.163 176 Y CB -0.033 38.334 38.460 -0.156 0.000 0.974 176 Y HN 0.284 nan 8.280 nan 0.000 0.511 177 R N -2.064 118.490 120.500 0.090 0.000 2.517 177 R HA 0.243 4.582 4.340 -0.002 0.000 0.434 177 R C 0.817 177.127 176.300 0.018 0.000 0.884 177 R CA 0.685 56.788 56.100 0.004 0.000 1.090 177 R CB -0.673 29.637 30.300 0.016 0.000 1.601 177 R HN 0.065 nan 8.270 nan 0.000 0.579 178 S N 0.203 115.942 115.700 0.066 0.000 2.562 178 S HA 0.165 4.634 4.470 -0.002 0.000 0.221 178 S C 0.345 175.091 174.600 0.243 0.000 0.975 178 S CA -0.109 58.171 58.200 0.133 0.000 0.918 178 S CB -0.532 62.748 63.200 0.134 0.000 0.772 178 S HN 0.448 nan 8.310 nan 0.000 0.531 179 F N -0.898 119.027 119.950 -0.041 0.000 2.741 179 F HA 0.718 5.244 4.527 -0.002 0.000 0.311 179 F C -1.001 174.794 175.800 -0.008 0.000 1.149 179 F CA -1.634 56.343 58.000 -0.038 0.000 0.930 179 F CB 0.866 39.822 39.000 -0.073 0.000 1.312 179 F HN -0.258 nan 8.300 nan 0.000 0.450 180 R N 1.244 121.738 120.500 -0.009 0.000 2.787 180 R HA 0.678 5.017 4.340 -0.002 0.000 0.271 180 R C -1.384 174.934 176.300 0.029 0.000 0.993 180 R CA -1.084 54.957 56.100 -0.098 0.000 0.993 180 R CB 2.201 32.487 30.300 -0.022 0.000 1.155 180 R HN 0.863 nan 8.270 nan 0.000 0.486 181 Q N 1.208 121.005 119.800 -0.005 0.000 2.377 181 Q HA 0.137 4.476 4.340 -0.002 0.000 0.279 181 Q C -1.507 174.530 176.000 0.061 0.000 1.049 181 Q CA -0.768 55.083 55.803 0.080 0.000 0.825 181 Q CB 2.329 31.158 28.738 0.151 0.000 1.401 181 Q HN 0.488 nan 8.270 nan 0.000 0.404 182 E N 1.435 121.671 120.200 0.059 0.000 2.415 182 E HA 0.233 4.582 4.350 -0.002 0.000 0.260 182 E C -1.619 175.043 176.600 0.104 0.000 1.016 182 E CA 0.292 56.724 56.400 0.053 0.000 0.924 182 E CB 0.688 30.398 29.700 0.017 0.000 0.961 182 E HN 0.324 nan 8.360 nan 0.000 0.459 183 V N 7.752 127.741 119.914 0.125 0.000 2.483 183 V HA 0.357 4.476 4.120 -0.002 0.000 0.297 183 V C -2.216 173.980 176.094 0.170 0.000 1.027 183 V CA -2.102 60.325 62.300 0.212 0.000 0.855 183 V CB 1.800 33.748 31.823 0.209 0.000 0.995 183 V HN 0.766 nan 8.190 nan 0.000 0.424 184 P HA 0.089 nan 4.420 nan 0.000 0.264 184 P C -0.072 177.348 177.300 0.200 0.000 1.183 184 P CA 0.131 63.300 63.100 0.116 0.000 0.763 184 P CB 0.487 32.177 31.700 -0.017 0.000 0.807 185 E N 1.743 122.021 120.200 0.130 0.000 2.391 185 E HA 0.411 4.760 4.350 -0.002 0.000 0.255 185 E C 1.007 177.688 176.600 0.135 0.000 1.187 185 E CA 0.207 56.676 56.400 0.116 0.000 0.941 185 E CB 0.100 29.844 29.700 0.073 0.000 1.010 185 E HN 0.717 nan 8.360 nan 0.000 0.458 186 G N 1.276 110.135 108.800 0.099 0.000 2.828 186 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.463 186 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.463 186 G C -0.667 174.289 174.900 0.093 0.000 1.394 186 G CA -0.008 45.143 45.100 0.085 0.000 0.862 186 G HN 0.623 nan 8.290 nan 0.000 0.540 187 E N -0.525 119.709 120.200 0.055 0.000 2.313 187 E HA 0.652 5.001 4.350 -0.002 0.000 0.276 187 E C -0.133 176.524 176.600 0.096 0.000 1.031 187 E CA -0.382 56.016 56.400 -0.004 0.000 0.857 187 E CB 0.860 30.544 29.700 -0.025 0.000 1.040 187 E HN 1.536 nan 8.360 nan 0.000 0.408 188 Y N -0.747 119.530 120.300 -0.037 0.000 2.571 188 Y HA 0.710 5.259 4.550 -0.002 0.000 0.341 188 Y C -0.941 174.920 175.900 -0.065 0.000 1.076 188 Y CA -1.162 56.916 58.100 -0.037 0.000 1.029 188 Y CB 1.322 39.767 38.460 -0.024 0.000 1.308 188 Y HN 0.599 nan 8.280 nan 0.000 0.461 189 T N 0.676 115.281 114.554 0.085 0.000 2.885 189 T HA 0.799 5.148 4.350 -0.002 0.000 0.285 189 T C -0.846 173.909 174.700 0.093 0.000 1.019 189 T CA -0.681 61.419 62.100 0.000 0.000 1.010 189 T CB 1.788 70.650 68.868 -0.009 0.000 1.022 189 T HN 0.704 nan 8.240 nan 0.000 0.466 190 I N 2.525 123.119 120.570 0.041 0.000 2.433 190 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 190 I C -2.443 173.702 176.117 0.047 0.000 1.001 190 I CA -2.920 58.423 61.300 0.072 0.000 1.119 190 I CB 2.326 40.373 38.000 0.078 0.000 1.289 190 I HN 0.415 nan 8.210 nan 0.000 0.438 191 P HA 0.163 nan 4.420 nan 0.000 0.268 191 P C -0.425 176.895 177.300 0.033 0.000 1.204 191 P CA 0.090 63.211 63.100 0.035 0.000 0.768 191 P CB 0.416 32.138 31.700 0.036 0.000 0.842 192 I N 2.129 122.713 120.570 0.023 0.000 2.529 192 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 192 I C 1.471 177.595 176.117 0.013 0.000 1.082 192 I CA 0.810 62.122 61.300 0.021 0.000 1.406 192 I CB 0.084 38.095 38.000 0.018 0.000 1.405 192 I HN 0.705 nan 8.210 nan 0.000 0.548 193 G N 4.245 113.050 108.800 0.007 0.000 2.144 193 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.218 193 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.218 193 G C -0.120 174.784 174.900 0.006 0.000 0.988 193 G CA -0.307 44.793 45.100 -0.001 0.000 0.659 193 G HN 0.578 nan 8.290 nan 0.000 0.522 194 K N 0.572 120.982 120.400 0.017 0.000 2.463 194 K HA 0.802 5.121 4.320 -0.002 0.000 0.255 194 K C 0.506 177.126 176.600 0.034 0.000 0.942 194 K CA 0.274 56.577 56.287 0.026 0.000 0.814 194 K CB 1.256 33.778 32.500 0.036 0.000 1.122 194 K HN 0.719 nan 8.250 nan 0.000 0.425 195 A N 2.924 125.762 122.820 0.030 0.000 2.259 195 A HA 0.544 4.863 4.320 -0.002 0.000 0.278 195 A C -0.703 176.910 177.584 0.048 0.000 1.107 195 A CA -0.068 51.992 52.037 0.038 0.000 0.828 195 A CB 0.271 19.289 19.000 0.030 0.000 1.111 195 A HN 0.896 nan 8.150 nan 0.000 0.498 196 D N -1.181 119.251 120.400 0.054 0.000 2.661 196 D HA 0.301 4.940 4.640 -0.002 0.000 0.228 196 D C -1.219 175.106 176.300 0.042 0.000 1.210 196 D CA -0.534 53.497 54.000 0.052 0.000 0.826 196 D CB 0.626 41.470 40.800 0.073 0.000 1.542 196 D HN 0.175 nan 8.370 nan 0.000 0.447 197 I N 2.053 122.642 120.570 0.032 0.000 2.322 197 I HA 0.133 4.302 4.170 -0.002 0.000 0.292 197 I C 1.256 177.384 176.117 0.019 0.000 1.060 197 I CA -0.299 61.014 61.300 0.022 0.000 1.309 197 I CB 0.857 38.866 38.000 0.014 0.000 1.415 197 I HN 0.438 nan 8.210 nan 0.000 0.492 198 K N 4.734 125.146 120.400 0.019 0.000 2.314 198 K HA 0.138 4.457 4.320 -0.002 0.000 0.198 198 K C 0.595 177.195 176.600 -0.000 0.000 1.045 198 K CA 0.621 56.916 56.287 0.013 0.000 0.988 198 K CB 0.338 32.848 32.500 0.017 0.000 0.783 198 K HN 0.478 nan 8.250 nan 0.000 0.484 199 R N 0.549 121.048 120.500 -0.001 0.000 2.508 199 R HA 0.111 4.450 4.340 -0.002 0.000 0.283 199 R C -1.596 174.702 176.300 -0.004 0.000 1.120 199 R CA -0.386 55.709 56.100 -0.007 0.000 0.958 199 R CB 1.102 31.393 30.300 -0.014 0.000 1.215 199 R HN 0.054 nan 8.270 nan 0.000 0.427 200 E N 2.551 122.748 120.200 -0.005 0.000 2.338 200 E HA 0.467 4.816 4.350 -0.002 0.000 0.272 200 E C -0.794 175.803 176.600 -0.004 0.000 1.029 200 E CA -0.226 56.172 56.400 -0.003 0.000 0.872 200 E CB 1.163 30.861 29.700 -0.004 0.000 1.015 200 E HN 0.748 nan 8.360 nan 0.000 0.417 201 G N 1.152 109.951 108.800 -0.002 0.000 2.682 201 G HA2 0.503 4.462 3.960 -0.002 0.000 0.290 201 G HA3 0.503 4.462 3.960 -0.002 0.000 0.290 201 G C -0.346 174.554 174.900 -0.000 0.000 1.425 201 G CA 0.132 45.231 45.100 -0.002 0.000 0.807 201 G HN 0.511 nan 8.290 nan 0.000 0.482 202 K N -1.166 119.234 120.400 0.000 0.000 2.436 202 K HA 0.282 4.601 4.320 -0.002 0.000 0.198 202 K C 1.266 177.868 176.600 0.003 0.000 1.174 202 K CA 1.301 57.589 56.287 0.001 0.000 0.951 202 K CB 0.051 32.552 32.500 0.001 0.000 1.040 202 K HN 0.378 nan 8.250 nan 0.000 0.536 203 D N -0.784 119.618 120.400 0.003 0.000 2.379 203 D HA 0.283 4.922 4.640 -0.002 0.000 0.218 203 D C 0.112 176.415 176.300 0.005 0.000 1.006 203 D CA 0.410 54.413 54.000 0.005 0.000 0.893 203 D CB 1.034 41.837 40.800 0.005 0.000 1.019 203 D HN 0.467 nan 8.370 nan 0.000 0.503 204 I N -0.010 120.561 120.570 0.002 0.000 2.842 204 I HA 0.133 4.302 4.170 -0.002 0.000 0.297 204 I C -1.435 174.681 176.117 -0.001 0.000 1.380 204 I CA -0.306 60.994 61.300 -0.000 0.000 1.018 204 I CB 2.410 40.410 38.000 -0.001 0.000 1.311 204 I HN -0.335 nan 8.210 nan 0.000 0.439 205 T N 7.495 122.047 114.554 -0.003 0.000 2.749 205 T HA 0.548 4.897 4.350 -0.002 0.000 0.287 205 T C -0.212 174.487 174.700 -0.001 0.000 0.970 205 T CA -0.160 61.940 62.100 -0.000 0.000 0.980 205 T CB 0.390 69.258 68.868 0.000 0.000 0.924 205 T HN 0.249 nan 8.240 nan 0.000 0.456 206 I N 4.862 125.433 120.570 0.002 0.000 2.328 206 I HA 0.408 4.577 4.170 -0.002 0.000 0.287 206 I C -0.274 175.851 176.117 0.013 0.000 1.012 206 I CA -0.679 60.623 61.300 0.002 0.000 1.195 206 I CB 1.054 39.052 38.000 -0.003 0.000 1.350 206 I HN 0.454 nan 8.210 nan 0.000 0.464 207 I N 6.032 126.615 120.570 0.022 0.000 2.336 207 I HA 0.679 4.848 4.170 -0.002 0.000 0.292 207 I C 0.302 176.460 176.117 0.068 0.000 0.991 207 I CA 0.058 61.386 61.300 0.047 0.000 1.227 207 I CB 1.523 39.552 38.000 0.048 0.000 1.366 207 I HN 0.686 nan 8.210 nan 0.000 0.466 208 A N 5.749 128.626 122.820 0.094 0.000 2.583 208 A HA 0.936 5.255 4.320 -0.002 0.000 0.289 208 A C -1.700 176.012 177.584 0.213 0.000 1.151 208 A CA -0.490 51.602 52.037 0.092 0.000 0.695 208 A CB 1.744 20.744 19.000 0.001 0.000 1.290 208 A HN 0.704 nan 8.150 nan 0.000 0.419 209 Y N -3.034 117.284 120.300 0.031 0.000 2.656 209 Y HA 0.686 5.235 4.550 -0.002 0.000 0.334 209 Y C 0.571 176.513 175.900 0.069 0.000 1.179 209 Y CA -0.600 57.524 58.100 0.040 0.000 1.050 209 Y CB 0.182 38.660 38.460 0.030 0.000 1.308 209 Y HN 2.470 nan 8.280 nan 0.000 0.456 210 G N 1.005 109.928 108.800 0.206 0.000 2.566 210 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.280 210 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.280 210 G C 1.039 175.886 174.900 -0.087 0.000 1.225 210 G CA 1.207 46.387 45.100 0.133 0.000 0.966 210 G HN 1.956 nan 8.290 nan 0.000 0.560 211 A N -1.391 121.241 122.820 -0.314 0.000 2.125 211 A HA 0.170 4.489 4.320 -0.002 0.000 0.219 211 A C 2.388 179.876 177.584 -0.159 0.000 1.156 211 A CA 2.530 54.321 52.037 -0.411 0.000 0.671 211 A CB -0.326 18.202 19.000 -0.786 0.000 0.794 211 A HN 0.601 nan 8.150 nan 0.000 0.459 212 M N -0.640 118.879 119.600 -0.136 0.000 2.562 212 M HA -0.000 4.479 4.480 -0.002 0.000 0.257 212 M C 1.895 178.157 176.300 -0.063 0.000 1.099 212 M CA 0.699 55.938 55.300 -0.102 0.000 1.099 212 M CB -0.869 31.631 32.600 -0.166 0.000 1.427 212 M HN 0.249 nan 8.290 nan 0.000 0.489 213 V N -0.438 119.452 119.914 -0.040 0.000 2.307 213 V HA -0.274 3.845 4.120 -0.002 0.000 0.245 213 V C 2.515 178.599 176.094 -0.017 0.000 1.045 213 V CA 1.795 64.089 62.300 -0.010 0.000 1.024 213 V CB -1.047 30.789 31.823 0.022 0.000 0.651 213 V HN 0.515 nan 8.190 nan 0.000 0.449 214 H N 0.361 119.357 119.070 -0.123 0.000 2.352 214 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 214 H C 2.307 177.567 175.328 -0.113 0.000 1.097 214 H CA 1.798 57.750 56.048 -0.160 0.000 1.311 214 H CB 0.241 29.866 29.762 -0.229 0.000 1.377 214 H HN 0.388 nan 8.280 nan 0.000 0.504 215 E N 0.411 120.515 120.200 -0.159 0.000 2.153 215 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 215 E C 2.428 178.979 176.600 -0.081 0.000 0.988 215 E CA 0.786 57.110 56.400 -0.127 0.000 0.811 215 E CB -0.148 29.553 29.700 0.001 0.000 0.746 215 E HN 0.413 nan 8.360 nan 0.000 0.466 216 S N 0.770 116.425 115.700 -0.075 0.000 2.387 216 S HA 0.007 4.476 4.470 -0.002 0.000 0.226 216 S C 2.136 176.696 174.600 -0.066 0.000 1.026 216 S CA 0.465 58.637 58.200 -0.047 0.000 0.972 216 S CB -0.068 63.113 63.200 -0.032 0.000 0.814 216 S HN 0.161 nan 8.310 nan 0.000 0.477 217 L N 1.204 122.361 121.223 -0.109 0.000 2.109 217 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 217 L C 2.509 179.283 176.870 -0.159 0.000 1.086 217 L CA 1.073 55.844 54.840 -0.114 0.000 0.760 217 L CB -0.357 41.638 42.059 -0.106 0.000 0.910 217 L HN 0.230 nan 8.230 nan 0.000 0.437 218 K N 0.429 120.664 120.400 -0.276 0.000 2.032 218 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 218 K C 2.171 178.704 176.600 -0.113 0.000 1.048 218 K CA 1.474 57.569 56.287 -0.319 0.000 0.927 218 K CB -0.134 32.014 32.500 -0.587 0.000 0.712 218 K HN 0.265 nan 8.250 nan 0.000 0.441 219 A N 0.863 123.691 122.820 0.013 0.000 1.940 219 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 219 A C 2.279 179.881 177.584 0.031 0.000 1.176 219 A CA 1.983 54.081 52.037 0.102 0.000 0.631 219 A CB -0.773 18.274 19.000 0.077 0.000 0.814 219 A HN 0.489 nan 8.150 nan 0.000 0.446 220 A N -0.326 122.487 122.820 -0.011 0.000 1.969 220 A HA 0.240 4.559 4.320 -0.002 0.000 0.218 220 A C 2.465 180.037 177.584 -0.019 0.000 1.169 220 A CA 1.781 53.809 52.037 -0.015 0.000 0.635 220 A CB -0.893 18.093 19.000 -0.024 0.000 0.810 220 A HN 1.014 nan 8.150 nan 0.000 0.445 221 A N -0.523 122.275 122.820 -0.037 0.000 1.908 221 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 221 A C 2.165 179.739 177.584 -0.017 0.000 1.181 221 A CA 2.470 54.484 52.037 -0.039 0.000 0.627 221 A CB -1.037 17.921 19.000 -0.070 0.000 0.818 221 A HN 0.736 nan 8.150 nan 0.000 0.445 222 E N -0.201 120.001 120.200 0.004 0.000 2.152 222 E HA 0.032 4.381 4.350 -0.002 0.000 0.192 222 E C 1.914 178.528 176.600 0.025 0.000 0.983 222 E CA 1.130 57.549 56.400 0.032 0.000 0.818 222 E CB -0.790 28.969 29.700 0.098 0.000 0.758 222 E HN 0.626 nan 8.360 nan 0.000 0.467 223 L N -0.230 121.005 121.223 0.019 0.000 2.141 223 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 223 L C 2.823 179.696 176.870 0.004 0.000 1.094 223 L CA 1.653 56.500 54.840 0.011 0.000 0.763 223 L CB -0.100 41.964 42.059 0.008 0.000 0.908 223 L HN 0.425 nan 8.230 nan 0.000 0.437 224 E N 0.986 121.186 120.200 0.000 0.000 2.038 224 E HA -0.250 4.098 4.350 -0.002 0.000 0.195 224 E C 2.044 178.644 176.600 -0.001 0.000 1.000 224 E CA 1.489 57.888 56.400 -0.003 0.000 0.803 224 E CB 0.060 29.755 29.700 -0.008 0.000 0.750 224 E HN 0.269 nan 8.360 nan 0.000 0.448 225 K N 0.112 120.512 120.400 0.000 0.000 2.286 225 K HA -0.171 4.148 4.320 -0.002 0.000 0.203 225 K C 1.601 178.203 176.600 0.003 0.000 1.045 225 K CA 1.443 57.731 56.287 0.001 0.000 0.935 225 K CB -0.064 32.438 32.500 0.004 0.000 0.737 225 K HN 0.288 nan 8.250 nan 0.000 0.460 226 E N -0.397 119.805 120.200 0.004 0.000 2.479 226 E HA 0.044 4.393 4.350 -0.002 0.000 0.193 226 E C 0.460 177.062 176.600 0.003 0.000 1.049 226 E CA 0.119 56.521 56.400 0.004 0.000 0.870 226 E CB 0.589 30.293 29.700 0.005 0.000 0.944 226 E HN 0.445 nan 8.360 nan 0.000 0.492 227 G N 1.922 110.723 108.800 0.002 0.000 2.160 227 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 227 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 227 G C -0.006 174.895 174.900 0.002 0.000 1.022 227 G CA 0.040 45.141 45.100 0.001 0.000 0.741 227 G HN 0.214 nan 8.290 nan 0.000 0.508 228 I N 0.960 121.531 120.570 0.002 0.000 2.410 228 I HA 0.459 4.628 4.170 -0.002 0.000 0.286 228 I C 0.408 176.525 176.117 0.001 0.000 1.009 228 I CA -0.656 60.646 61.300 0.003 0.000 1.111 228 I CB 2.128 40.130 38.000 0.004 0.000 1.262 228 I HN 0.109 nan 8.210 nan 0.000 0.443 229 S N 5.827 121.527 115.700 0.000 0.000 2.399 229 S HA 0.697 5.166 4.470 -0.002 0.000 0.301 229 S C -0.136 174.463 174.600 -0.002 0.000 1.093 229 S CA -0.524 57.675 58.200 -0.002 0.000 1.077 229 S CB 0.308 63.507 63.200 -0.001 0.000 0.980 229 S HN 0.639 nan 8.310 nan 0.000 0.494 230 A N 4.365 127.183 122.820 -0.003 0.000 2.276 230 A HA 0.526 4.845 4.320 -0.002 0.000 0.316 230 A C -0.073 177.509 177.584 -0.004 0.000 1.229 230 A CA -0.707 51.328 52.037 -0.004 0.000 0.851 230 A CB 0.499 19.496 19.000 -0.005 0.000 1.165 230 A HN 0.865 nan 8.150 nan 0.000 0.513 231 E N 2.242 122.440 120.200 -0.002 0.000 2.194 231 E HA 0.444 4.793 4.350 -0.002 0.000 0.284 231 E C -1.152 175.449 176.600 0.001 0.000 1.035 231 E CA -0.283 56.117 56.400 -0.000 0.000 0.836 231 E CB 0.851 30.552 29.700 0.002 0.000 1.070 231 E HN 0.379 nan 8.360 nan 0.000 0.401 232 V N 5.727 125.642 119.914 0.001 0.000 2.370 232 V HA 0.230 4.348 4.120 -0.002 0.000 0.279 232 V C -0.397 175.706 176.094 0.015 0.000 1.029 232 V CA -0.754 61.549 62.300 0.004 0.000 0.870 232 V CB 1.491 33.312 31.823 -0.004 0.000 0.984 232 V HN 0.493 nan 8.190 nan 0.000 0.451 233 V N 4.019 123.947 119.914 0.023 0.000 2.334 233 V HA 0.329 4.448 4.120 -0.002 0.000 0.281 233 V C -0.162 175.963 176.094 0.051 0.000 1.016 233 V CA -0.601 61.719 62.300 0.033 0.000 0.832 233 V CB 1.666 33.507 31.823 0.030 0.000 0.999 233 V HN 0.877 nan 8.190 nan 0.000 0.439 234 D N 4.127 124.561 120.400 0.058 0.000 2.316 234 D HA 0.251 4.890 4.640 -0.002 0.000 0.245 234 D C 0.978 177.326 176.300 0.081 0.000 1.171 234 D CA -0.072 53.976 54.000 0.080 0.000 0.856 234 D CB 1.417 42.264 40.800 0.079 0.000 1.090 234 D HN 0.404 nan 8.370 nan 0.000 0.476 235 L N 3.991 125.274 121.223 0.099 0.000 2.083 235 L HA -0.157 4.181 4.340 -0.002 0.000 0.209 235 L C 2.082 178.969 176.870 0.029 0.000 1.083 235 L CA 0.658 55.527 54.840 0.049 0.000 0.752 235 L CB -0.206 41.859 42.059 0.011 0.000 0.899 235 L HN 0.593 nan 8.230 nan 0.000 0.433 236 R N -2.123 118.408 120.500 0.052 0.000 1.706 236 R HA -0.202 4.137 4.340 -0.002 0.000 0.091 236 R C 0.416 176.706 176.300 -0.017 0.000 0.932 236 R CA 2.019 58.142 56.100 0.038 0.000 1.944 236 R CB -1.849 28.485 30.300 0.057 0.000 0.506 236 R HN 0.303 nan 8.270 nan 0.000 0.707 237 T N 0.771 115.303 114.554 -0.035 0.000 2.797 237 T HA 0.422 4.771 4.350 -0.002 0.000 0.279 237 T C 1.071 175.692 174.700 -0.132 0.000 0.991 237 T CA 0.028 62.085 62.100 -0.073 0.000 0.979 237 T CB 2.338 71.184 68.868 -0.037 0.000 0.943 237 T HN 0.284 nan 8.240 nan 0.000 0.444 238 V N 0.594 120.386 119.914 -0.203 0.000 3.661 238 V HA 0.413 4.532 4.120 -0.002 0.000 0.271 238 V C 0.218 176.204 176.094 -0.179 0.000 1.315 238 V CA 0.168 62.302 62.300 -0.276 0.000 1.072 238 V CB -0.046 31.467 31.823 -0.516 0.000 0.830 238 V HN 0.662 nan 8.190 nan 0.000 0.443 239 Q N 1.943 121.665 119.800 -0.130 0.000 2.309 239 Q HA 0.538 4.877 4.340 -0.002 0.000 0.254 239 Q C -3.221 172.744 176.000 -0.057 0.000 0.938 239 Q CA -1.617 54.136 55.803 -0.084 0.000 0.789 239 Q CB 3.030 31.722 28.738 -0.077 0.000 1.313 239 Q HN 0.307 nan 8.270 nan 0.000 0.438 240 P HA 0.345 nan 4.420 nan 0.000 0.279 240 P C -0.468 176.806 177.300 -0.044 0.000 1.252 240 P CA -0.423 62.654 63.100 -0.039 0.000 0.811 240 P CB 0.700 32.386 31.700 -0.023 0.000 1.035 241 L N 1.579 122.776 121.223 -0.043 0.000 2.426 241 L HA 0.194 4.533 4.340 -0.002 0.000 0.271 241 L C 0.874 177.732 176.870 -0.021 0.000 1.169 241 L CA -0.182 54.635 54.840 -0.039 0.000 0.836 241 L CB -0.896 41.142 42.059 -0.036 0.000 1.112 241 L HN 0.445 nan 8.230 nan 0.000 0.465 242 D N 2.300 122.692 120.400 -0.014 0.000 2.508 242 D HA 0.168 4.807 4.640 -0.002 0.000 0.224 242 D C 1.331 177.630 176.300 -0.001 0.000 1.171 242 D CA -0.381 53.618 54.000 -0.003 0.000 1.006 242 D CB 0.141 40.944 40.800 0.005 0.000 1.073 242 D HN 0.426 nan 8.370 nan 0.000 0.513 243 I N 2.622 123.190 120.570 -0.003 0.000 2.163 243 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 243 I C 2.502 178.620 176.117 0.001 0.000 1.085 243 I CA 1.495 62.794 61.300 -0.002 0.000 1.347 243 I CB -1.523 36.475 38.000 -0.003 0.000 1.044 243 I HN 0.528 nan 8.210 nan 0.000 0.408 244 E N 0.780 120.981 120.200 0.003 0.000 2.058 244 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 244 E C 2.224 178.828 176.600 0.007 0.000 0.997 244 E CA 2.281 58.684 56.400 0.005 0.000 0.801 244 E CB -1.419 28.284 29.700 0.006 0.000 0.746 244 E HN 0.527 nan 8.360 nan 0.000 0.450 245 T N 0.318 114.878 114.554 0.009 0.000 2.708 245 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 245 T C 2.151 176.857 174.700 0.010 0.000 1.037 245 T CA 1.288 63.395 62.100 0.011 0.000 1.146 245 T CB -0.341 68.537 68.868 0.016 0.000 0.865 245 T HN 0.438 nan 8.240 nan 0.000 0.435 246 I N 0.885 121.460 120.570 0.009 0.000 2.127 246 I HA -0.178 3.991 4.170 -0.002 0.000 0.241 246 I C 2.199 178.319 176.117 0.005 0.000 1.075 246 I CA 1.087 62.392 61.300 0.008 0.000 1.334 246 I CB -0.384 37.620 38.000 0.006 0.000 1.040 246 I HN 0.185 nan 8.210 nan 0.000 0.405 247 I N 0.931 121.503 120.570 0.003 0.000 2.252 247 I HA -0.151 4.018 4.170 -0.002 0.000 0.245 247 I C 2.739 178.858 176.117 0.003 0.000 1.102 247 I CA 1.617 62.917 61.300 0.001 0.000 1.385 247 I CB -2.182 35.818 38.000 0.001 0.000 1.064 247 I HN 0.245 nan 8.210 nan 0.000 0.414 248 G N 0.015 108.818 108.800 0.004 0.000 2.513 248 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.219 248 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.219 248 G C 1.905 176.807 174.900 0.004 0.000 1.160 248 G CA 1.392 46.495 45.100 0.005 0.000 0.767 248 G HN 0.432 nan 8.290 nan 0.000 0.571 249 S N -0.544 115.159 115.700 0.005 0.000 2.355 249 S HA -0.082 4.387 4.470 -0.002 0.000 0.222 249 S C 2.530 177.132 174.600 0.003 0.000 1.031 249 S CA 1.471 59.674 58.200 0.005 0.000 0.993 249 S CB -0.315 62.889 63.200 0.007 0.000 0.859 249 S HN 0.131 nan 8.310 nan 0.000 0.453 250 V N 1.934 121.849 119.914 0.001 0.000 2.407 250 V HA -0.127 3.991 4.120 -0.002 0.000 0.248 250 V C 2.392 178.486 176.094 -0.001 0.000 1.055 250 V CA 1.975 64.274 62.300 -0.001 0.000 1.049 250 V CB -0.752 31.068 31.823 -0.004 0.000 0.662 250 V HN 0.537 nan 8.190 nan 0.000 0.455 251 E N -0.145 120.055 120.200 0.001 0.000 2.204 251 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 251 E C 2.242 178.843 176.600 0.003 0.000 0.989 251 E CA 1.017 57.418 56.400 0.001 0.000 0.824 251 E CB -0.057 29.645 29.700 0.002 0.000 0.756 251 E HN 0.559 nan 8.360 nan 0.000 0.477 252 K N 0.579 120.981 120.400 0.003 0.000 2.076 252 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 252 K C 2.247 178.849 176.600 0.003 0.000 1.051 252 K CA 1.739 58.028 56.287 0.003 0.000 0.949 252 K CB 0.077 32.578 32.500 0.003 0.000 0.726 252 K HN 0.133 nan 8.250 nan 0.000 0.443 253 T N -3.576 110.979 114.554 0.003 0.000 3.009 253 T HA 0.151 4.500 4.350 -0.002 0.000 0.258 253 T C 1.548 176.250 174.700 0.004 0.000 1.063 253 T CA 0.737 62.839 62.100 0.003 0.000 1.139 253 T CB -0.045 68.824 68.868 0.002 0.000 0.890 253 T HN 0.393 nan 8.240 nan 0.000 0.471 254 G N 1.774 110.575 108.800 0.002 0.000 2.189 254 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 254 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 254 G C 0.146 175.045 174.900 -0.002 0.000 0.975 254 G CA 0.343 45.445 45.100 0.002 0.000 0.644 254 G HN 0.774 nan 8.290 nan 0.000 0.537 255 R N -0.589 119.908 120.500 -0.005 0.000 2.651 255 R HA 0.755 5.094 4.340 -0.002 0.000 0.278 255 R C -0.526 175.764 176.300 -0.017 0.000 1.010 255 R CA -0.057 56.035 56.100 -0.013 0.000 0.896 255 R CB 2.174 32.472 30.300 -0.003 0.000 1.211 255 R HN 0.892 nan 8.270 nan 0.000 0.456 256 A N 2.786 125.589 122.820 -0.028 0.000 2.574 256 A HA 0.759 5.077 4.320 -0.002 0.000 0.297 256 A C -1.056 176.510 177.584 -0.030 0.000 1.062 256 A CA -0.797 51.226 52.037 -0.023 0.000 0.686 256 A CB 1.279 20.268 19.000 -0.018 0.000 1.285 256 A HN 0.751 nan 8.150 nan 0.000 0.403 257 I N -1.200 119.357 120.570 -0.021 0.000 2.892 257 I HA 0.904 5.073 4.170 -0.002 0.000 0.306 257 I C -1.161 174.952 176.117 -0.007 0.000 1.078 257 I CA -1.272 60.015 61.300 -0.022 0.000 1.032 257 I CB 2.266 40.251 38.000 -0.026 0.000 1.229 257 I HN 0.282 nan 8.210 nan 0.000 0.435 258 V N 4.380 124.292 119.914 -0.003 0.000 2.540 258 V HA 0.539 4.658 4.120 -0.002 0.000 0.302 258 V C -0.248 175.852 176.094 0.009 0.000 1.035 258 V CA -0.667 61.645 62.300 0.020 0.000 0.873 258 V CB 1.740 33.586 31.823 0.038 0.000 0.992 258 V HN 0.576 nan 8.190 nan 0.000 0.428 259 V N 5.588 125.507 119.914 0.008 0.000 2.407 259 V HA 0.589 4.708 4.120 -0.002 0.000 0.291 259 V C -0.270 175.763 176.094 -0.102 0.000 1.018 259 V CA -0.453 61.823 62.300 -0.040 0.000 0.842 259 V CB 1.438 33.231 31.823 -0.049 0.000 0.996 259 V HN 1.054 nan 8.190 nan 0.000 0.426 260 Q N 2.323 122.056 119.800 -0.112 0.000 2.451 260 Q HA 0.560 4.898 4.340 -0.002 0.000 0.281 260 Q C 0.346 176.272 176.000 -0.124 0.000 1.099 260 Q CA -0.759 54.912 55.803 -0.219 0.000 0.806 260 Q CB 2.604 31.314 28.738 -0.046 0.000 1.419 260 Q HN 0.580 nan 8.270 nan 0.000 0.427 261 E N 1.217 121.358 120.200 -0.099 0.000 2.158 261 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 261 E C 0.201 176.888 176.600 0.145 0.000 0.982 261 E CA 0.697 57.135 56.400 0.063 0.000 0.823 261 E CB 0.098 29.904 29.700 0.177 0.000 0.766 261 E HN 0.680 nan 8.360 nan 0.000 0.468 262 A N 1.162 124.078 122.820 0.160 0.000 2.492 262 A HA 0.017 4.336 4.320 -0.002 0.000 0.236 262 A C -0.115 177.539 177.584 0.117 0.000 1.078 262 A CA -0.228 51.936 52.037 0.212 0.000 0.773 262 A CB 0.178 19.304 19.000 0.210 0.000 1.023 262 A HN 0.267 nan 8.150 nan 0.000 0.504 263 Q N -0.337 119.565 119.800 0.170 0.000 2.414 263 Q HA 0.076 4.415 4.340 -0.002 0.000 0.288 263 Q C 1.459 177.481 176.000 0.038 0.000 1.086 263 Q CA 0.796 56.646 55.803 0.078 0.000 0.943 263 Q CB 0.275 29.120 28.738 0.178 0.000 1.282 263 Q HN 0.748 nan 8.270 nan 0.000 0.438 264 R N 1.492 121.984 120.500 -0.013 0.000 2.117 264 R HA -0.260 4.079 4.340 -0.002 0.000 0.243 264 R C 1.639 177.954 176.300 0.025 0.000 1.143 264 R CA 2.130 58.226 56.100 -0.007 0.000 0.968 264 R CB 0.063 30.344 30.300 -0.032 0.000 0.863 264 R HN 0.828 nan 8.270 nan 0.000 0.444 265 Q N -1.030 118.795 119.800 0.042 0.000 2.444 265 Q HA 0.178 4.517 4.340 -0.002 0.000 0.206 265 Q C 0.274 176.313 176.000 0.065 0.000 0.948 265 Q CA 0.442 56.275 55.803 0.049 0.000 0.946 265 Q CB 0.509 29.278 28.738 0.051 0.000 1.027 265 Q HN 0.298 nan 8.270 nan 0.000 0.513 266 A N 0.412 123.282 122.820 0.084 0.000 3.184 266 A HA 0.799 5.118 4.320 -0.002 0.000 0.206 266 A C 0.664 178.311 177.584 0.105 0.000 1.262 266 A CA -0.007 52.090 52.037 0.101 0.000 0.891 266 A CB -0.043 19.038 19.000 0.135 0.000 1.526 266 A HN 0.544 nan 8.150 nan 0.000 0.508 267 G N -1.422 107.456 108.800 0.130 0.000 2.641 267 G HA2 0.004 3.963 3.960 -0.002 0.000 0.254 267 G HA3 0.004 3.963 3.960 -0.002 0.000 0.254 267 G C 0.187 175.151 174.900 0.107 0.000 1.315 267 G CA 1.080 46.280 45.100 0.166 0.000 0.907 267 G HN 2.108 nan 8.290 nan 0.000 0.572 268 I N -3.106 117.535 120.570 0.118 0.000 4.147 268 I HA 0.725 4.894 4.170 -0.002 0.000 0.329 268 I C 2.155 178.304 176.117 0.054 0.000 1.424 268 I CA 1.131 62.446 61.300 0.025 0.000 1.127 268 I CB 0.113 38.046 38.000 -0.111 0.000 1.128 268 I HN 1.032 nan 8.210 nan 0.000 0.417 269 A N 1.629 124.512 122.820 0.106 0.000 1.933 269 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 269 A C 2.540 180.147 177.584 0.039 0.000 1.175 269 A CA 1.910 53.997 52.037 0.083 0.000 0.628 269 A CB -0.907 18.139 19.000 0.078 0.000 0.814 269 A HN 0.574 nan 8.150 nan 0.000 0.444 270 A N 0.159 122.997 122.820 0.030 0.000 1.933 270 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 270 A C 1.972 179.560 177.584 0.007 0.000 1.175 270 A CA 2.146 54.192 52.037 0.014 0.000 0.628 270 A CB -0.731 18.278 19.000 0.015 0.000 0.814 270 A HN 0.602 nan 8.150 nan 0.000 0.444 271 N N -0.044 118.659 118.700 0.006 0.000 2.120 271 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 271 N C 1.492 176.999 175.510 -0.005 0.000 1.024 271 N CA 1.758 54.806 53.050 -0.004 0.000 0.852 271 N CB -0.329 38.150 38.487 -0.013 0.000 1.003 271 N HN 0.166 nan 8.380 nan 0.000 0.424 272 V N -0.164 119.749 119.914 -0.001 0.000 2.287 272 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 272 V C 2.321 178.414 176.094 -0.001 0.000 1.053 272 V CA 1.461 63.762 62.300 0.001 0.000 1.027 272 V CB -0.625 31.208 31.823 0.015 0.000 0.646 272 V HN 0.169 nan 8.190 nan 0.000 0.447 273 V N 0.379 120.293 119.914 -0.001 0.000 2.287 273 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 273 V C 2.720 178.807 176.094 -0.012 0.000 1.053 273 V CA 2.162 64.457 62.300 -0.010 0.000 1.027 273 V CB -1.208 30.608 31.823 -0.013 0.000 0.646 273 V HN 0.570 nan 8.190 nan 0.000 0.447 274 A N -0.563 122.251 122.820 -0.009 0.000 1.902 274 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 274 A C 2.208 179.787 177.584 -0.009 0.000 1.181 274 A CA 1.597 53.628 52.037 -0.009 0.000 0.623 274 A CB -0.390 18.606 19.000 -0.006 0.000 0.818 274 A HN 0.539 nan 8.150 nan 0.000 0.443 275 E N -0.067 120.129 120.200 -0.008 0.000 2.106 275 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 275 E C 1.996 178.591 176.600 -0.008 0.000 0.984 275 E CA 1.023 57.418 56.400 -0.008 0.000 0.806 275 E CB -0.357 29.338 29.700 -0.008 0.000 0.750 275 E HN 0.740 nan 8.360 nan 0.000 0.458 276 I N 1.258 121.822 120.570 -0.009 0.000 2.202 276 I HA -0.268 3.900 4.170 -0.002 0.000 0.242 276 I C 1.782 177.892 176.117 -0.013 0.000 1.091 276 I CA 1.071 62.364 61.300 -0.010 0.000 1.368 276 I CB -0.321 37.671 38.000 -0.013 0.000 1.058 276 I HN 0.039 nan 8.210 nan 0.000 0.410 277 N N 0.328 119.018 118.700 -0.016 0.000 2.289 277 N HA -0.223 4.516 4.740 -0.002 0.000 0.184 277 N C 1.766 177.269 175.510 -0.011 0.000 1.016 277 N CA 0.943 53.983 53.050 -0.017 0.000 0.872 277 N CB -0.037 38.438 38.487 -0.020 0.000 0.973 277 N HN 0.373 nan 8.380 nan 0.000 0.433 278 E N 0.500 120.695 120.200 -0.008 0.000 2.076 278 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 278 E C 1.521 178.119 176.600 -0.004 0.000 0.979 278 E CA 0.766 57.163 56.400 -0.005 0.000 0.807 278 E CB 0.245 29.942 29.700 -0.005 0.000 0.761 278 E HN 0.306 nan 8.360 nan 0.000 0.454 279 R N -1.046 119.452 120.500 -0.005 0.000 2.254 279 R HA 0.246 4.585 4.340 -0.002 0.000 0.193 279 R C 0.987 177.285 176.300 -0.003 0.000 0.929 279 R CA 0.690 56.788 56.100 -0.003 0.000 1.038 279 R CB 0.820 31.118 30.300 -0.003 0.000 1.009 279 R HN -0.007 nan 8.270 nan 0.000 0.512 280 A N 0.174 122.992 122.820 -0.005 0.000 2.630 280 A HA 0.223 4.542 4.320 -0.002 0.000 0.287 280 A C 1.135 178.715 177.584 -0.006 0.000 1.040 280 A CA -0.418 51.616 52.037 -0.004 0.000 0.971 280 A CB -0.033 18.964 19.000 -0.005 0.000 1.241 280 A HN 0.213 nan 8.150 nan 0.000 0.558 281 I N -0.351 120.215 120.570 -0.006 0.000 2.567 281 I HA -0.156 4.013 4.170 -0.002 0.000 0.257 281 I C 1.430 177.545 176.117 -0.002 0.000 1.184 281 I CA 1.221 62.517 61.300 -0.007 0.000 1.451 281 I CB 0.143 38.139 38.000 -0.007 0.000 1.089 281 I HN 0.408 nan 8.210 nan 0.000 0.441 282 L N -0.259 120.964 121.223 0.001 0.000 2.610 282 L HA -0.035 4.304 4.340 -0.002 0.000 0.232 282 L C 1.733 178.606 176.870 0.005 0.000 1.149 282 L CA 0.337 55.179 54.840 0.004 0.000 0.872 282 L CB -0.275 41.786 42.059 0.004 0.000 0.992 282 L HN 0.147 nan 8.230 nan 0.000 0.447 283 S N -0.829 114.872 115.700 0.002 0.000 2.523 283 S HA 0.260 4.729 4.470 -0.002 0.000 0.217 283 S C 0.669 175.271 174.600 0.003 0.000 0.996 283 S CA -0.331 57.871 58.200 0.003 0.000 0.921 283 S CB 0.383 63.584 63.200 0.001 0.000 0.829 283 S HN 0.156 nan 8.310 nan 0.000 0.495 284 L N 2.775 123.998 121.223 -0.001 0.000 2.313 284 L HA 0.233 4.572 4.340 -0.002 0.000 0.282 284 L C 1.216 178.090 176.870 0.008 0.000 1.092 284 L CA -0.204 54.631 54.840 -0.008 0.000 0.831 284 L CB 0.662 42.706 42.059 -0.026 0.000 1.159 284 L HN 0.139 nan 8.230 nan 0.000 0.442 285 E N 2.866 123.076 120.200 0.016 0.000 2.427 285 E HA 0.120 4.469 4.350 -0.002 0.000 0.196 285 E C 0.263 176.913 176.600 0.083 0.000 1.028 285 E CA 0.262 56.694 56.400 0.053 0.000 0.864 285 E CB 0.609 30.342 29.700 0.055 0.000 0.813 285 E HN 0.684 nan 8.360 nan 0.000 0.514 286 A N 1.396 124.201 122.820 -0.026 0.000 2.586 286 A HA 0.460 4.779 4.320 -0.002 0.000 0.291 286 A C -2.775 174.617 177.584 -0.320 0.000 1.062 286 A CA -1.246 50.656 52.037 -0.227 0.000 0.666 286 A CB 0.987 19.882 19.000 -0.175 0.000 1.281 286 A HN -0.181 nan 8.150 nan 0.000 0.421 287 P HA 0.286 nan 4.420 nan 0.000 0.268 287 P C -0.313 176.848 177.300 -0.232 0.000 1.205 287 P CA 0.125 63.015 63.100 -0.349 0.000 0.771 287 P CB 0.512 31.957 31.700 -0.425 0.000 0.858 288 V N 4.495 124.323 119.914 -0.142 0.000 2.415 288 V HA 0.089 4.208 4.120 -0.002 0.000 0.267 288 V C 0.885 176.927 176.094 -0.088 0.000 1.042 288 V CA 0.005 62.249 62.300 -0.094 0.000 1.000 288 V CB -0.390 31.397 31.823 -0.059 0.000 1.015 288 V HN 0.358 nan 8.190 nan 0.000 0.478 289 L N 5.703 126.876 121.223 -0.083 0.000 2.375 289 L HA 0.640 4.979 4.340 -0.002 0.000 0.268 289 L C 0.340 177.183 176.870 -0.046 0.000 1.058 289 L CA -0.763 54.036 54.840 -0.068 0.000 0.803 289 L CB 1.373 43.391 42.059 -0.069 0.000 1.212 289 L HN 0.528 nan 8.230 nan 0.000 0.451 290 R N 0.587 121.062 120.500 -0.040 0.000 2.514 290 R HA 0.553 4.892 4.340 -0.002 0.000 0.301 290 R C -1.254 175.020 176.300 -0.044 0.000 0.962 290 R CA -0.737 55.344 56.100 -0.031 0.000 0.882 290 R CB 2.247 32.534 30.300 -0.021 0.000 1.143 290 R HN 0.268 nan 8.270 nan 0.000 0.452 291 V N 2.649 122.535 119.914 -0.046 0.000 2.350 291 V HA 0.708 4.827 4.120 -0.002 0.000 0.276 291 V C -0.134 175.915 176.094 -0.076 0.000 1.028 291 V CA -0.258 62.002 62.300 -0.066 0.000 0.860 291 V CB 1.066 32.849 31.823 -0.065 0.000 0.990 291 V HN 0.972 nan 8.190 nan 0.000 0.453 292 A N 4.230 126.987 122.820 -0.105 0.000 2.602 292 A HA 0.946 5.265 4.320 -0.002 0.000 0.290 292 A C -0.269 177.176 177.584 -0.231 0.000 1.114 292 A CA -0.235 51.727 52.037 -0.125 0.000 0.683 292 A CB 1.340 20.294 19.000 -0.076 0.000 1.281 292 A HN 1.262 nan 8.150 nan 0.000 0.416 293 A N 0.912 123.534 122.820 -0.330 0.000 2.366 293 A HA 0.658 4.976 4.320 -0.002 0.000 0.249 293 A C -2.432 174.815 177.584 -0.561 0.000 1.084 293 A CA -1.079 50.526 52.037 -0.718 0.000 0.794 293 A CB -0.743 17.528 19.000 -1.215 0.000 1.034 293 A HN 0.507 nan 8.150 nan 0.000 0.491 294 P HA 0.058 nan 4.420 nan 0.000 0.268 294 P C -0.610 176.642 177.300 -0.080 0.000 1.208 294 P CA -0.005 62.902 63.100 -0.321 0.000 0.777 294 P CB 0.350 31.876 31.700 -0.289 0.000 0.875 295 D N 0.724 121.137 120.400 0.022 0.000 3.032 295 D HA 0.046 4.685 4.640 -0.002 0.000 0.241 295 D C 0.635 177.034 176.300 0.166 0.000 1.196 295 D CA 0.508 54.568 54.000 0.099 0.000 0.927 295 D CB -0.596 40.239 40.800 0.059 0.000 1.129 295 D HN 0.362 nan 8.370 nan 0.000 0.458 296 T N -3.886 110.844 114.554 0.293 0.000 2.949 296 T HA 0.449 4.798 4.350 -0.002 0.000 0.287 296 T C 0.500 175.364 174.700 0.272 0.000 1.034 296 T CA -0.825 61.440 62.100 0.275 0.000 1.018 296 T CB 1.528 70.576 68.868 0.299 0.000 1.135 296 T HN -0.174 nan 8.240 nan 0.000 0.532 297 V N 1.956 121.946 119.914 0.128 0.000 2.928 297 V HA 0.030 4.149 4.120 -0.002 0.000 0.307 297 V C 0.496 176.525 176.094 -0.108 0.000 1.105 297 V CA -0.282 62.047 62.300 0.049 0.000 1.223 297 V CB -0.720 31.093 31.823 -0.017 0.000 0.930 297 V HN 0.851 nan 8.190 nan 0.000 0.499 298 Y N 6.829 126.985 120.300 -0.239 0.000 2.987 298 Y HA 0.024 4.573 4.550 -0.002 0.000 0.339 298 Y C -1.746 173.689 175.900 -0.775 0.000 1.272 298 Y CA -1.079 56.665 58.100 -0.593 0.000 1.562 298 Y CB 0.213 38.476 38.460 -0.327 0.000 1.253 298 Y HN 0.492 nan 8.280 nan 0.000 0.604 299 P HA 0.019 nan 4.420 nan 0.000 0.271 299 P C -0.769 176.174 177.300 -0.595 0.000 1.216 299 P CA 0.092 62.509 63.100 -1.139 0.000 0.776 299 P CB 0.208 31.172 31.700 -1.225 0.000 0.881 300 F N 0.930 120.680 119.950 -0.334 0.000 2.642 300 F HA -0.041 4.485 4.527 -0.002 0.000 0.371 300 F C 2.021 177.672 175.800 -0.247 0.000 1.120 300 F CA 0.663 58.536 58.000 -0.211 0.000 1.331 300 F CB -0.138 38.768 39.000 -0.158 0.000 1.044 300 F HN 0.404 nan 8.300 nan 0.000 0.594 301 A N 2.185 124.968 122.820 -0.062 0.000 1.908 301 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 301 A C 2.075 179.361 177.584 -0.497 0.000 1.181 301 A CA 1.392 53.262 52.037 -0.278 0.000 0.627 301 A CB -0.449 18.373 19.000 -0.297 0.000 0.818 301 A HN 0.751 nan 8.150 nan 0.000 0.445 302 Q N -0.771 118.852 119.800 -0.295 0.000 2.364 302 Q HA -0.001 4.338 4.340 -0.002 0.000 0.207 302 Q C 1.883 177.839 176.000 -0.074 0.000 0.970 302 Q CA 1.213 56.897 55.803 -0.198 0.000 0.888 302 Q CB -0.531 28.164 28.738 -0.073 0.000 0.951 302 Q HN 0.678 nan 8.270 nan 0.000 0.469 303 A N 0.138 122.915 122.820 -0.071 0.000 2.307 303 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 303 A C 1.658 179.245 177.584 0.005 0.000 1.228 303 A CA -0.038 51.989 52.037 -0.016 0.000 0.857 303 A CB -0.026 18.964 19.000 -0.017 0.000 0.897 303 A HN 0.239 nan 8.150 nan 0.000 0.495 304 E N 0.515 120.707 120.200 -0.013 0.000 2.110 304 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 304 E C 2.251 178.956 176.600 0.175 0.000 0.988 304 E CA 1.551 57.991 56.400 0.066 0.000 0.804 304 E CB -0.083 29.707 29.700 0.151 0.000 0.745 304 E HN 0.797 nan 8.360 nan 0.000 0.458 305 S N 0.563 116.364 115.700 0.168 0.000 2.402 305 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 305 S C 2.203 176.876 174.600 0.122 0.000 1.021 305 S CA 1.188 59.477 58.200 0.148 0.000 0.974 305 S CB -0.423 62.856 63.200 0.133 0.000 0.800 305 S HN 0.228 nan 8.310 nan 0.000 0.484 306 V N -3.858 116.132 119.914 0.126 0.000 3.506 306 V HA 0.336 4.455 4.120 -0.002 0.000 0.263 306 V C 1.744 177.922 176.094 0.140 0.000 1.203 306 V CA 0.266 62.628 62.300 0.104 0.000 1.133 306 V CB -1.010 30.864 31.823 0.086 0.000 0.802 306 V HN 0.634 nan 8.190 nan 0.000 0.459 307 W N 0.634 121.913 121.300 -0.036 0.000 2.699 307 W HA 0.455 5.114 4.660 -0.002 0.000 0.267 307 W C 0.718 177.209 176.519 -0.048 0.000 1.182 307 W CA -0.260 57.050 57.345 -0.059 0.000 1.453 307 W CB 0.375 29.767 29.460 -0.114 0.000 1.054 307 W HN 0.055 nan 8.180 nan 0.000 0.595 308 L N 3.550 124.969 121.223 0.328 0.000 2.499 308 L HA 0.115 4.454 4.340 -0.002 0.000 0.273 308 L C -1.756 175.123 176.870 0.015 0.000 1.195 308 L CA -1.632 53.332 54.840 0.207 0.000 0.882 308 L CB -0.139 42.086 42.059 0.278 0.000 1.133 308 L HN -0.224 nan 8.230 nan 0.000 0.483 309 P HA 0.052 nan 4.420 nan 0.000 0.267 309 P C -1.285 176.006 177.300 -0.015 0.000 1.200 309 P CA -0.110 62.944 63.100 -0.077 0.000 0.772 309 P CB 0.546 32.187 31.700 -0.097 0.000 0.855 310 N N 0.095 118.775 118.700 -0.033 0.000 3.204 310 N HA 0.274 5.013 4.740 -0.002 0.000 0.285 310 N C 0.429 175.929 175.510 -0.015 0.000 1.536 310 N CA -0.897 52.167 53.050 0.024 0.000 0.832 310 N CB -0.102 38.420 38.487 0.060 0.000 1.645 310 N HN 0.236 nan 8.380 nan 0.000 0.586 311 F N -0.695 119.212 119.950 -0.071 0.000 2.269 311 F HA 0.213 4.738 4.527 -0.002 0.000 0.301 311 F C 1.375 177.135 175.800 -0.067 0.000 1.082 311 F CA 0.893 58.840 58.000 -0.089 0.000 1.360 311 F CB -0.452 38.475 39.000 -0.122 0.000 1.041 311 F HN 0.389 nan 8.300 nan 0.000 0.512 312 K N 0.566 120.390 120.400 -0.959 0.000 2.148 312 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 312 K C 1.641 178.050 176.600 -0.318 0.000 1.050 312 K CA 1.449 57.308 56.287 -0.714 0.000 0.942 312 K CB -0.328 31.741 32.500 -0.719 0.000 0.724 312 K HN 0.340 nan 8.250 nan 0.000 0.446 313 D N 0.454 120.712 120.400 -0.237 0.000 2.149 313 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 313 D C 1.978 178.213 176.300 -0.108 0.000 0.972 313 D CA 0.975 54.886 54.000 -0.147 0.000 0.835 313 D CB -0.044 40.680 40.800 -0.127 0.000 0.966 313 D HN -0.037 nan 8.370 nan 0.000 0.476 314 V N 1.668 121.526 119.914 -0.093 0.000 2.295 314 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 314 V C 2.591 178.657 176.094 -0.047 0.000 1.049 314 V CA 1.080 63.348 62.300 -0.053 0.000 1.024 314 V CB -0.397 31.412 31.823 -0.023 0.000 0.648 314 V HN 0.137 nan 8.190 nan 0.000 0.447 315 I N 0.074 120.609 120.570 -0.059 0.000 2.127 315 I HA -0.305 3.864 4.170 -0.002 0.000 0.241 315 I C 2.634 178.722 176.117 -0.049 0.000 1.075 315 I CA 2.186 63.460 61.300 -0.044 0.000 1.334 315 I CB -0.394 37.575 38.000 -0.052 0.000 1.040 315 I HN 0.392 nan 8.210 nan 0.000 0.405 316 E N 0.456 120.612 120.200 -0.073 0.000 2.058 316 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 316 E C 2.059 178.636 176.600 -0.039 0.000 0.997 316 E CA 2.127 58.492 56.400 -0.058 0.000 0.801 316 E CB 0.045 29.700 29.700 -0.075 0.000 0.746 316 E HN 0.408 nan 8.360 nan 0.000 0.450 317 T N 0.354 114.881 114.554 -0.044 0.000 2.857 317 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 317 T C 1.794 176.481 174.700 -0.022 0.000 1.048 317 T CA 0.935 63.015 62.100 -0.034 0.000 1.139 317 T CB -0.236 68.606 68.868 -0.044 0.000 0.874 317 T HN 0.333 nan 8.240 nan 0.000 0.455 318 A N 2.019 124.826 122.820 -0.022 0.000 1.883 318 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 318 A C 2.254 179.837 177.584 -0.001 0.000 1.186 318 A CA 1.732 53.762 52.037 -0.012 0.000 0.624 318 A CB -0.460 18.533 19.000 -0.010 0.000 0.822 318 A HN 0.441 nan 8.150 nan 0.000 0.444 319 K N -0.573 119.826 120.400 -0.002 0.000 2.148 319 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 319 K C 2.143 178.757 176.600 0.022 0.000 1.050 319 K CA 1.373 57.664 56.287 0.007 0.000 0.942 319 K CB -0.101 32.398 32.500 -0.002 0.000 0.724 319 K HN 0.485 nan 8.250 nan 0.000 0.446 320 K N 0.760 121.172 120.400 0.021 0.000 2.032 320 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 320 K C 1.862 178.513 176.600 0.085 0.000 1.048 320 K CA 1.341 57.657 56.287 0.048 0.000 0.927 320 K CB 0.044 32.562 32.500 0.030 0.000 0.712 320 K HN -0.068 nan 8.250 nan 0.000 0.441 321 V N 0.920 120.860 119.914 0.044 0.000 2.379 321 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 321 V C 2.373 178.515 176.094 0.080 0.000 1.044 321 V CA 1.305 63.628 62.300 0.038 0.000 1.036 321 V CB -0.321 31.492 31.823 -0.017 0.000 0.664 321 V HN 0.387 nan 8.190 nan 0.000 0.453 322 M N 0.527 120.159 119.600 0.053 0.000 2.149 322 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 322 M C 1.601 177.941 176.300 0.068 0.000 1.064 322 M CA 1.584 56.913 55.300 0.050 0.000 1.102 322 M CB -1.355 31.262 32.600 0.028 0.000 1.369 322 M HN 0.399 nan 8.290 nan 0.000 0.408 323 N N -0.966 117.780 118.700 0.076 0.000 2.270 323 N HA 0.064 4.802 4.740 -0.002 0.000 0.198 323 N C 0.318 175.877 175.510 0.082 0.000 1.117 323 N CA -0.059 53.026 53.050 0.059 0.000 0.845 323 N CB 0.126 38.633 38.487 0.032 0.000 0.980 323 N HN 0.198 nan 8.380 nan 0.000 0.486 324 F N 0.000 119.945 119.950 -0.009 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574