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 1w88_1_D 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 Q N 1.472 121.279 119.800 0.011 0.000 2.300 2 Q HA 0.353 4.694 4.340 0.000 0.000 0.262 2 Q C -0.516 175.473 176.000 -0.018 0.000 1.109 2 Q CA 0.866 56.667 55.803 -0.003 0.000 0.905 2 Q CB 0.260 28.997 28.738 -0.003 0.000 1.280 2 Q HN 0.659 nan 8.270 nan 0.000 0.426 3 M N 1.240 120.818 119.600 -0.036 0.000 2.535 3 M HA 0.297 4.777 4.480 0.000 0.000 0.314 3 M C 0.497 176.724 176.300 -0.120 0.000 1.153 3 M CA -0.797 54.474 55.300 -0.048 0.000 0.924 3 M CB 2.106 34.698 32.600 -0.013 0.000 1.710 3 M HN 0.470 nan 8.290 nan 0.000 0.451 4 T N -1.505 112.985 114.554 -0.106 0.000 2.754 4 T HA 0.255 4.605 4.350 0.000 0.000 0.286 4 T C 0.948 175.589 174.700 -0.098 0.000 0.997 4 T CA -0.590 61.422 62.100 -0.146 0.000 0.982 4 T CB 1.011 69.839 68.868 -0.067 0.000 1.027 4 T HN 0.847 nan 8.240 nan 0.000 0.529 5 M N 0.309 119.866 119.600 -0.071 0.000 2.132 5 M HA -0.047 4.433 4.480 0.000 0.000 0.263 5 M C 2.235 178.604 176.300 0.115 0.000 1.065 5 M CA 1.409 56.729 55.300 0.033 0.000 1.122 5 M CB -0.463 32.181 32.600 0.072 0.000 1.365 5 M HN 0.624 nan 8.290 nan 0.000 0.411 6 V N 0.608 120.607 119.914 0.141 0.000 2.392 6 V HA -0.328 3.792 4.120 0.000 0.000 0.249 6 V C 1.968 178.059 176.094 -0.005 0.000 1.059 6 V CA 2.124 64.450 62.300 0.043 0.000 1.051 6 V CB -0.430 31.283 31.823 -0.183 0.000 0.658 6 V HN 0.621 nan 8.190 nan 0.000 0.455 7 Q N -0.392 119.403 119.800 -0.009 0.000 2.124 7 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 7 Q C 2.365 178.364 176.000 -0.002 0.000 0.977 7 Q CA 1.716 57.512 55.803 -0.012 0.000 0.850 7 Q CB -0.400 28.330 28.738 -0.014 0.000 0.901 7 Q HN 0.747 nan 8.270 nan 0.000 0.429 8 A N 0.842 123.668 122.820 0.009 0.000 1.930 8 A HA -0.158 4.162 4.320 0.000 0.000 0.217 8 A C 2.030 179.610 177.584 -0.006 0.000 1.175 8 A CA 1.022 53.068 52.037 0.014 0.000 0.627 8 A CB -0.557 18.465 19.000 0.036 0.000 0.815 8 A HN 0.284 nan 8.150 nan 0.000 0.443 9 I N -0.353 120.230 120.570 0.022 0.000 2.142 9 I HA -0.245 3.925 4.170 0.000 0.000 0.240 9 I C 2.611 178.697 176.117 -0.053 0.000 1.078 9 I CA 1.846 63.143 61.300 -0.005 0.000 1.343 9 I CB -0.680 37.372 38.000 0.087 0.000 1.046 9 I HN 0.253 nan 8.210 nan 0.000 0.405 10 T N -0.429 114.104 114.554 -0.034 0.000 2.720 10 T HA -0.259 4.091 4.350 0.000 0.000 0.268 10 T C 1.551 176.232 174.700 -0.032 0.000 1.037 10 T CA 1.974 64.051 62.100 -0.037 0.000 1.144 10 T CB -0.411 68.441 68.868 -0.026 0.000 0.864 10 T HN 0.381 nan 8.240 nan 0.000 0.444 11 D N 0.860 121.244 120.400 -0.026 0.000 2.144 11 D HA 0.010 4.650 4.640 0.000 0.000 0.200 11 D C 2.204 178.470 176.300 -0.057 0.000 0.978 11 D CA 1.048 55.036 54.000 -0.020 0.000 0.833 11 D CB -0.252 40.545 40.800 -0.005 0.000 0.961 11 D HN 0.353 nan 8.370 nan 0.000 0.470 12 A N -0.045 122.715 122.820 -0.101 0.000 1.898 12 A HA -0.071 4.249 4.320 0.000 0.000 0.216 12 A C 2.318 179.805 177.584 -0.161 0.000 1.181 12 A CA 0.893 52.834 52.037 -0.160 0.000 0.620 12 A CB -0.756 18.114 19.000 -0.217 0.000 0.819 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 L N -1.108 120.024 121.223 -0.152 0.000 2.056 13 L HA -0.160 4.180 4.340 0.000 0.000 0.207 13 L C 2.796 179.566 176.870 -0.166 0.000 1.078 13 L CA 1.653 56.392 54.840 -0.168 0.000 0.749 13 L CB -0.472 41.498 42.059 -0.149 0.000 0.901 13 L HN 0.461 nan 8.230 nan 0.000 0.433 14 R N 0.819 121.272 120.500 -0.079 0.000 2.083 14 R HA -0.181 4.159 4.340 0.000 0.000 0.237 14 R C 2.300 178.590 176.300 -0.016 0.000 1.137 14 R CA 1.629 57.737 56.100 0.014 0.000 0.951 14 R CB -0.274 30.106 30.300 0.133 0.000 0.851 14 R HN 0.290 nan 8.270 nan 0.000 0.434 15 I N 0.865 121.415 120.570 -0.035 0.000 2.286 15 I HA -0.234 3.937 4.170 0.000 0.000 0.248 15 I C 2.235 178.306 176.117 -0.077 0.000 1.115 15 I CA 1.114 62.394 61.300 -0.033 0.000 1.392 15 I CB -0.192 37.776 38.000 -0.053 0.000 1.065 15 I HN 0.210 nan 8.210 nan 0.000 0.418 16 E N 0.584 120.703 120.200 -0.135 0.000 2.107 16 E HA -0.098 4.252 4.350 0.000 0.000 0.191 16 E C 2.350 178.839 176.600 -0.185 0.000 0.982 16 E CA 0.927 57.240 56.400 -0.145 0.000 0.809 16 E CB -0.224 29.381 29.700 -0.159 0.000 0.756 16 E HN 0.458 nan 8.360 nan 0.000 0.459 17 L N 0.801 121.825 121.223 -0.332 0.000 2.042 17 L HA -0.222 4.118 4.340 0.000 0.000 0.210 17 L C 2.511 179.153 176.870 -0.380 0.000 1.076 17 L CA 1.271 55.774 54.840 -0.561 0.000 0.749 17 L CB -0.336 40.942 42.059 -1.301 0.000 0.893 17 L HN 0.033 nan 8.230 nan 0.000 0.432 18 K N 0.552 120.856 120.400 -0.160 0.000 2.025 18 K HA -0.197 4.123 4.320 0.000 0.000 0.207 18 K C 1.832 178.473 176.600 0.068 0.000 1.049 18 K CA 1.773 58.158 56.287 0.163 0.000 0.933 18 K CB -0.331 32.320 32.500 0.251 0.000 0.714 18 K HN 0.144 nan 8.250 nan 0.000 0.438 19 N N 0.019 118.725 118.700 0.009 0.000 2.244 19 N HA -0.131 4.609 4.740 0.000 0.000 0.183 19 N C -0.727 174.783 175.510 0.001 0.000 1.016 19 N CA 1.194 54.247 53.050 0.004 0.000 0.866 19 N CB 0.157 38.634 38.487 -0.017 0.000 0.980 19 N HN 0.145 nan 8.380 nan 0.000 0.430 20 D N -1.328 119.063 120.400 -0.015 0.000 2.476 20 D HA 0.239 4.879 4.640 0.000 0.000 0.251 20 D C -2.170 174.137 176.300 0.012 0.000 1.291 20 D CA -2.181 51.817 54.000 -0.003 0.000 0.939 20 D CB 1.681 42.474 40.800 -0.011 0.000 1.221 20 D HN 0.009 nan 8.370 nan 0.000 0.567 21 P HA -0.074 nan 4.420 nan 0.000 0.225 21 P C 0.671 178.046 177.300 0.125 0.000 1.148 21 P CA 0.540 63.685 63.100 0.074 0.000 0.779 21 P CB 0.514 32.256 31.700 0.070 0.000 0.780 22 N N -0.332 118.431 118.700 0.105 0.000 2.457 22 N HA -0.008 4.732 4.740 0.000 0.000 0.180 22 N C 0.490 176.156 175.510 0.260 0.000 1.050 22 N CA 0.266 53.436 53.050 0.200 0.000 0.906 22 N CB -0.311 38.212 38.487 0.060 0.000 0.968 22 N HN 0.067 nan 8.380 nan 0.000 0.445 23 V N 2.443 122.425 119.914 0.114 0.000 2.599 23 V HA 0.052 4.172 4.120 0.000 0.000 0.300 23 V C 0.329 176.465 176.094 0.070 0.000 1.034 23 V CA 0.307 62.639 62.300 0.053 0.000 1.115 23 V CB 0.365 32.154 31.823 -0.057 0.000 0.934 23 V HN 0.059 nan 8.190 nan 0.000 0.485 24 L N 6.236 127.511 121.223 0.085 0.000 2.408 24 L HA 0.637 4.977 4.340 0.000 0.000 0.268 24 L C -0.679 176.209 176.870 0.029 0.000 0.986 24 L CA -0.467 54.436 54.840 0.104 0.000 0.820 24 L CB 2.251 44.428 42.059 0.197 0.000 1.303 24 L HN 0.422 nan 8.230 nan 0.000 0.411 25 I N 3.333 123.861 120.570 -0.071 0.000 2.378 25 I HA 0.553 4.723 4.170 0.000 0.000 0.291 25 I C -0.990 174.928 176.117 -0.332 0.000 0.992 25 I CA -0.537 60.623 61.300 -0.233 0.000 1.154 25 I CB 1.477 39.358 38.000 -0.199 0.000 1.315 25 I HN 0.441 nan 8.210 nan 0.000 0.448 26 F N 3.362 123.010 119.950 -0.504 0.000 2.654 26 F HA 0.965 5.492 4.527 0.000 0.000 0.308 26 F C -0.241 175.378 175.800 -0.302 0.000 1.108 26 F CA -0.815 56.801 58.000 -0.641 0.000 0.957 26 F CB 1.545 39.819 39.000 -1.210 0.000 1.309 26 F HN 0.622 nan 8.300 nan 0.000 0.446 27 G N 0.482 109.252 108.800 -0.050 0.000 2.315 27 G HA2 0.322 4.282 3.960 0.000 0.000 0.294 27 G HA3 0.322 4.282 3.960 0.000 0.000 0.294 27 G C -2.083 172.835 174.900 0.030 0.000 1.300 27 G CA -1.152 43.942 45.100 -0.010 0.000 0.843 27 G HN 0.826 nan 8.290 nan 0.000 0.527 28 E N 1.516 121.741 120.200 0.042 0.000 2.341 28 E HA 0.287 4.637 4.350 0.000 0.000 0.256 28 E C -0.403 176.212 176.600 0.026 0.000 1.125 28 E CA 0.564 56.992 56.400 0.047 0.000 0.939 28 E CB 0.136 29.875 29.700 0.064 0.000 0.991 28 E HN 0.466 nan 8.360 nan 0.000 0.458 29 D N 1.498 121.912 120.400 0.023 0.000 3.017 29 D HA -0.166 4.474 4.640 0.000 0.000 0.220 29 D C 0.882 177.175 176.300 -0.011 0.000 1.141 29 D CA 0.911 54.916 54.000 0.008 0.000 0.848 29 D CB -1.516 39.286 40.800 0.003 0.000 1.102 29 D HN 0.426 nan 8.370 nan 0.000 0.427 30 V N -2.949 116.955 119.914 -0.015 0.000 3.506 30 V HA 0.348 4.468 4.120 0.000 0.000 0.263 30 V C 1.799 177.881 176.094 -0.020 0.000 1.203 30 V CA 1.684 63.962 62.300 -0.036 0.000 1.133 30 V CB 0.645 32.424 31.823 -0.074 0.000 0.802 30 V HN 0.206 nan 8.190 nan 0.000 0.459 31 G N 0.302 109.107 108.800 0.007 0.000 2.542 31 G HA2 0.030 3.990 3.960 0.000 0.000 0.211 31 G HA3 0.030 3.990 3.960 0.000 0.000 0.211 31 G C 1.318 176.236 174.900 0.030 0.000 1.702 31 G CA 0.847 45.968 45.100 0.034 0.000 0.935 31 G HN 0.227 nan 8.290 nan 0.000 0.509 32 V N 1.283 121.217 119.914 0.034 0.000 2.287 32 V HA -0.212 3.908 4.120 0.000 0.000 0.248 32 V C 2.582 178.682 176.094 0.010 0.000 1.053 32 V CA 2.934 65.248 62.300 0.024 0.000 1.027 32 V CB -0.602 31.236 31.823 0.024 0.000 0.646 32 V HN 0.537 nan 8.190 nan 0.000 0.447 33 N N 0.239 118.942 118.700 0.004 0.000 2.289 33 N HA 0.001 4.741 4.740 0.000 0.000 0.184 33 N C 1.292 176.789 175.510 -0.020 0.000 1.016 33 N CA 1.486 54.530 53.050 -0.010 0.000 0.872 33 N CB -0.188 38.290 38.487 -0.015 0.000 0.973 33 N HN 0.705 nan 8.380 nan 0.000 0.433 34 G N -1.722 107.069 108.800 -0.017 0.000 2.148 34 G HA2 -0.070 3.890 3.960 0.000 0.000 0.254 34 G HA3 -0.070 3.890 3.960 0.000 0.000 0.254 34 G C 0.461 175.334 174.900 -0.044 0.000 0.981 34 G CA 0.538 45.624 45.100 -0.024 0.000 0.670 34 G HN 1.124 nan 8.290 nan 0.000 0.528 35 G N -2.860 105.908 108.800 -0.052 0.000 2.784 35 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 35 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 35 G C 0.607 175.431 174.900 -0.127 0.000 1.156 35 G CA -0.046 45.010 45.100 -0.073 0.000 0.757 35 G HN 1.249 nan 8.290 nan 0.000 0.642 36 V N 0.957 120.756 119.914 -0.193 0.000 2.568 36 V HA -0.071 4.049 4.120 0.000 0.000 0.253 36 V C 1.931 177.611 176.094 -0.690 0.000 1.072 36 V CA 2.608 64.658 62.300 -0.416 0.000 1.084 36 V CB -0.545 31.006 31.823 -0.453 0.000 0.676 36 V HN 0.598 nan 8.190 nan 0.000 0.469 37 F N -0.842 119.027 119.950 -0.135 0.000 2.698 37 F HA 0.405 4.932 4.527 0.000 0.000 0.304 37 F C 1.233 176.873 175.800 -0.267 0.000 1.108 37 F CA -0.578 57.289 58.000 -0.222 0.000 1.263 37 F CB -0.047 38.718 39.000 -0.392 0.000 1.013 37 F HN -0.046 nan 8.300 nan 0.000 0.532 38 R N -1.027 119.425 120.500 -0.080 0.000 3.953 38 R HA -0.273 4.067 4.340 0.000 0.000 0.340 38 R C 1.407 177.650 176.300 -0.095 0.000 1.195 38 R CA 0.510 56.564 56.100 -0.077 0.000 0.929 38 R CB -2.233 28.032 30.300 -0.059 0.000 1.402 38 R HN 0.340 nan 8.270 nan 0.000 0.540 39 A N 0.773 123.518 122.820 -0.124 0.000 2.019 39 A HA -0.120 4.200 4.320 0.000 0.000 0.219 39 A C 2.000 179.540 177.584 -0.073 0.000 1.164 39 A CA 1.790 53.752 52.037 -0.125 0.000 0.644 39 A CB -0.245 18.679 19.000 -0.127 0.000 0.805 39 A HN 0.542 nan 8.150 nan 0.000 0.449 40 T N -2.123 112.395 114.554 -0.060 0.000 3.174 40 T HA 0.279 4.629 4.350 0.000 0.000 0.269 40 T C 0.247 174.936 174.700 -0.019 0.000 1.017 40 T CA 0.144 62.218 62.100 -0.043 0.000 0.899 40 T CB -0.316 68.521 68.868 -0.053 0.000 1.077 40 T HN 0.531 nan 8.240 nan 0.000 0.552 41 E N 1.250 121.435 120.200 -0.025 0.000 2.558 41 E HA 0.300 4.650 4.350 0.000 0.000 0.255 41 E C 1.467 178.072 176.600 0.009 0.000 0.968 41 E CA 1.219 57.612 56.400 -0.012 0.000 0.939 41 E CB -0.638 29.049 29.700 -0.022 0.000 0.921 41 E HN 0.492 nan 8.360 nan 0.000 0.477 42 G N 3.705 112.515 108.800 0.017 0.000 2.205 42 G HA2 -0.313 3.648 3.960 0.000 0.000 0.261 42 G HA3 -0.313 3.648 3.960 0.000 0.000 0.261 42 G C 0.726 175.667 174.900 0.069 0.000 0.980 42 G CA 0.446 45.563 45.100 0.029 0.000 0.632 42 G HN 0.523 nan 8.290 nan 0.000 0.533 43 L N -0.265 121.017 121.223 0.097 0.000 2.044 43 L HA 0.023 4.363 4.340 0.000 0.000 0.205 43 L C 2.831 179.843 176.870 0.237 0.000 1.075 43 L CA 1.900 56.862 54.840 0.204 0.000 0.747 43 L CB -0.516 41.613 42.059 0.117 0.000 0.903 43 L HN 0.439 nan 8.230 nan 0.000 0.435 44 Q N 0.285 120.165 119.800 0.133 0.000 2.050 44 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 44 Q C 2.317 178.374 176.000 0.094 0.000 0.980 44 Q CA 1.799 57.677 55.803 0.124 0.000 0.840 44 Q CB -0.089 28.701 28.738 0.087 0.000 0.898 44 Q HN 0.499 nan 8.270 nan 0.000 0.424 45 A N 0.790 123.642 122.820 0.054 0.000 1.948 45 A HA -0.266 4.054 4.320 0.000 0.000 0.220 45 A C 1.849 179.414 177.584 -0.032 0.000 1.177 45 A CA 1.888 53.933 52.037 0.013 0.000 0.636 45 A CB -0.600 18.401 19.000 0.001 0.000 0.815 45 A HN 0.622 nan 8.150 nan 0.000 0.449 46 E N -2.324 117.838 120.200 -0.064 0.000 2.190 46 E HA -0.008 4.343 4.350 0.000 0.000 0.191 46 E C 1.064 177.405 176.600 -0.432 0.000 0.978 46 E CA 0.682 56.907 56.400 -0.293 0.000 0.839 46 E CB 0.023 29.450 29.700 -0.455 0.000 0.787 46 E HN 0.621 nan 8.360 nan 0.000 0.473 47 F N -0.495 119.464 119.950 0.016 0.000 2.712 47 F HA 0.374 4.901 4.527 0.000 0.000 0.297 47 F C 0.807 176.628 175.800 0.035 0.000 1.114 47 F CA 0.627 58.642 58.000 0.025 0.000 1.305 47 F CB 1.660 40.676 39.000 0.026 0.000 1.086 47 F HN 0.105 nan 8.300 nan 0.000 0.599 48 G N 0.592 109.505 108.800 0.190 0.000 2.515 48 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 48 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 48 G C 0.063 175.047 174.900 0.140 0.000 1.274 48 G CA -0.351 44.826 45.100 0.129 0.000 0.874 48 G HN 0.159 nan 8.290 nan 0.000 0.631 49 E N -0.403 119.860 120.200 0.104 0.000 2.478 49 E HA -0.076 4.274 4.350 0.000 0.000 0.198 49 E C 1.737 178.411 176.600 0.122 0.000 1.046 49 E CA 1.332 57.803 56.400 0.118 0.000 0.870 49 E CB 0.062 29.800 29.700 0.064 0.000 0.818 49 E HN 0.509 nan 8.360 nan 0.000 0.527 50 D N -0.661 119.794 120.400 0.091 0.000 2.350 50 D HA -0.066 4.574 4.640 0.000 0.000 0.213 50 D C 1.430 177.821 176.300 0.151 0.000 1.031 50 D CA 0.112 54.137 54.000 0.041 0.000 0.861 50 D CB 0.155 40.961 40.800 0.010 0.000 0.926 50 D HN 0.062 nan 8.370 nan 0.000 0.520 51 R N -0.018 120.614 120.500 0.220 0.000 2.225 51 R HA 0.260 4.600 4.340 0.000 0.000 0.194 51 R C 0.056 176.465 176.300 0.182 0.000 0.949 51 R CA 0.236 56.451 56.100 0.191 0.000 1.088 51 R CB 1.136 31.519 30.300 0.138 0.000 1.106 51 R HN 0.035 nan 8.270 nan 0.000 0.566 52 V N 3.314 123.351 119.914 0.206 0.000 2.419 52 V HA 0.408 4.528 4.120 0.000 0.000 0.287 52 V C -0.996 175.194 176.094 0.161 0.000 1.017 52 V CA -0.913 61.434 62.300 0.078 0.000 0.844 52 V CB 1.017 32.878 31.823 0.064 0.000 1.011 52 V HN 0.168 nan 8.190 nan 0.000 0.429 53 F N 0.807 120.799 119.950 0.070 0.000 2.613 53 F HA 0.808 5.335 4.527 0.000 0.000 0.310 53 F C -0.502 175.342 175.800 0.074 0.000 1.085 53 F CA -1.087 56.941 58.000 0.047 0.000 0.945 53 F CB 1.275 40.273 39.000 -0.003 0.000 1.298 53 F HN 0.255 nan 8.300 nan 0.000 0.455 54 D N 0.803 121.352 120.400 0.248 0.000 2.348 54 D HA 0.488 5.128 4.640 0.000 0.000 0.249 54 D C -0.147 176.287 176.300 0.224 0.000 1.110 54 D CA 0.143 54.240 54.000 0.161 0.000 0.967 54 D CB 1.902 42.764 40.800 0.104 0.000 1.139 54 D HN 0.835 nan 8.370 nan 0.000 0.466 55 T N -2.703 111.943 114.554 0.154 0.000 2.906 55 T HA 0.626 4.976 4.350 0.000 0.000 0.295 55 T C -2.723 172.030 174.700 0.089 0.000 1.075 55 T CA -1.785 60.404 62.100 0.149 0.000 1.005 55 T CB 1.264 70.239 68.868 0.178 0.000 1.136 55 T HN -0.053 nan 8.240 nan 0.000 0.498 56 P HA 0.136 nan 4.420 nan 0.000 0.269 56 P C -0.313 177.012 177.300 0.042 0.000 1.211 56 P CA -0.538 62.588 63.100 0.044 0.000 0.781 56 P CB 0.306 32.026 31.700 0.032 0.000 0.877 57 L N 1.463 122.700 121.223 0.023 0.000 2.415 57 L HA 0.391 4.731 4.340 0.000 0.000 0.269 57 L C -0.441 176.430 176.870 0.001 0.000 1.244 57 L CA 0.077 54.923 54.840 0.010 0.000 1.113 57 L CB -1.198 40.857 42.059 -0.008 0.000 1.352 57 L HN 0.420 nan 8.230 nan 0.000 0.433 58 A N 2.676 125.507 122.820 0.018 0.000 2.579 58 A HA 0.322 4.642 4.320 0.000 0.000 0.288 58 A C 0.385 177.993 177.584 0.040 0.000 1.079 58 A CA -0.613 51.434 52.037 0.017 0.000 0.889 58 A CB 0.745 19.756 19.000 0.019 0.000 1.439 58 A HN 0.618 nan 8.150 nan 0.000 0.399 59 E N 0.693 120.915 120.200 0.037 0.000 2.070 59 E HA -0.165 4.185 4.350 0.000 0.000 0.197 59 E C 2.124 178.762 176.600 0.063 0.000 1.004 59 E CA 1.986 58.424 56.400 0.064 0.000 0.805 59 E CB -0.065 29.678 29.700 0.072 0.000 0.744 59 E HN 0.671 nan 8.360 nan 0.000 0.451 60 S N -0.505 115.224 115.700 0.048 0.000 2.365 60 S HA -0.172 4.298 4.470 0.000 0.000 0.225 60 S C 2.112 176.744 174.600 0.053 0.000 1.039 60 S CA 1.606 59.834 58.200 0.046 0.000 1.033 60 S CB -0.770 62.450 63.200 0.033 0.000 0.887 60 S HN 0.438 nan 8.310 nan 0.000 0.447 61 G N 1.061 109.893 108.800 0.053 0.000 2.432 61 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 61 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 61 G C 1.389 176.345 174.900 0.093 0.000 1.135 61 G CA 0.893 46.028 45.100 0.058 0.000 0.767 61 G HN 0.583 nan 8.290 nan 0.000 0.550 62 I N 1.208 121.850 120.570 0.121 0.000 2.179 62 I HA -0.083 4.087 4.170 0.000 0.000 0.242 62 I C 3.119 179.364 176.117 0.213 0.000 1.088 62 I CA 1.029 62.451 61.300 0.202 0.000 1.357 62 I CB -0.567 37.534 38.000 0.168 0.000 1.051 62 I HN 0.228 nan 8.210 nan 0.000 0.409 63 G N 0.627 109.504 108.800 0.129 0.000 2.476 63 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 63 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 63 G C 1.721 176.684 174.900 0.104 0.000 1.164 63 G CA 0.970 46.133 45.100 0.105 0.000 0.768 63 G HN 0.507 nan 8.290 nan 0.000 0.560 64 G N 0.512 109.362 108.800 0.083 0.000 2.418 64 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 64 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 64 G C 1.755 176.691 174.900 0.060 0.000 1.158 64 G CA 0.941 46.075 45.100 0.057 0.000 0.771 64 G HN 0.365 nan 8.290 nan 0.000 0.545 65 L N 1.330 122.602 121.223 0.081 0.000 2.012 65 L HA 0.038 4.378 4.340 0.000 0.000 0.210 65 L C 3.193 180.115 176.870 0.088 0.000 1.073 65 L CA 2.111 56.976 54.840 0.043 0.000 0.748 65 L CB -0.659 41.411 42.059 0.018 0.000 0.891 65 L HN 0.258 nan 8.230 nan 0.000 0.431 66 A N -0.589 122.387 122.820 0.260 0.000 1.908 66 A HA -0.212 4.108 4.320 0.000 0.000 0.218 66 A C 2.265 179.945 177.584 0.159 0.000 1.181 66 A CA 2.098 54.338 52.037 0.338 0.000 0.627 66 A CB -0.852 18.329 19.000 0.303 0.000 0.818 66 A HN 0.483 nan 8.150 nan 0.000 0.445 67 I N -0.375 120.254 120.570 0.097 0.000 2.127 67 I HA -0.228 3.942 4.170 0.000 0.000 0.241 67 I C 2.762 178.888 176.117 0.016 0.000 1.075 67 I CA 1.306 62.632 61.300 0.043 0.000 1.334 67 I CB -0.734 37.280 38.000 0.024 0.000 1.040 67 I HN 0.393 nan 8.210 nan 0.000 0.405 68 G N 0.880 109.687 108.800 0.012 0.000 2.440 68 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 68 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 68 G C 1.727 176.646 174.900 0.032 0.000 1.154 68 G CA 0.578 45.675 45.100 -0.005 0.000 0.767 68 G HN 0.269 nan 8.290 nan 0.000 0.552 69 L N 0.583 121.839 121.223 0.056 0.000 2.083 69 L HA -0.088 4.252 4.340 0.000 0.000 0.209 69 L C 3.395 180.400 176.870 0.225 0.000 1.083 69 L CA 1.042 55.966 54.840 0.140 0.000 0.752 69 L CB -0.339 41.749 42.059 0.047 0.000 0.899 69 L HN 0.324 nan 8.230 nan 0.000 0.433 70 A N 0.014 122.910 122.820 0.126 0.000 1.898 70 A HA -0.128 4.192 4.320 0.000 0.000 0.216 70 A C 2.197 179.782 177.584 0.000 0.000 1.181 70 A CA 1.144 53.216 52.037 0.058 0.000 0.620 70 A CB -0.642 18.363 19.000 0.008 0.000 0.819 70 A HN 0.367 nan 8.150 nan 0.000 0.442 71 L N -0.711 120.500 121.223 -0.020 0.000 2.187 71 L HA -0.170 4.170 4.340 0.000 0.000 0.213 71 L C 1.820 178.697 176.870 0.011 0.000 1.100 71 L CA 0.814 55.617 54.840 -0.062 0.000 0.765 71 L CB -0.333 41.623 42.059 -0.171 0.000 0.904 71 L HN 0.365 nan 8.230 nan 0.000 0.437 72 Q N -0.000 119.833 119.800 0.056 0.000 2.222 72 Q HA 0.161 4.501 4.340 0.000 0.000 0.206 72 Q C 1.272 177.230 176.000 -0.071 0.000 0.877 72 Q CA 0.643 56.481 55.803 0.059 0.000 0.958 72 Q CB 0.722 29.555 28.738 0.159 0.000 1.075 72 Q HN 0.522 nan 8.270 nan 0.000 0.483 73 G N 0.536 109.294 108.800 -0.070 0.000 2.143 73 G HA2 -0.273 3.687 3.960 0.000 0.000 0.249 73 G HA3 -0.273 3.687 3.960 0.000 0.000 0.249 73 G C -0.109 174.631 174.900 -0.266 0.000 0.981 73 G CA -0.114 44.883 45.100 -0.172 0.000 0.665 73 G HN 0.280 nan 8.290 nan 0.000 0.528 74 F N -0.473 119.483 119.950 0.011 0.000 2.380 74 F HA 0.681 5.208 4.527 0.000 0.000 0.321 74 F C 1.207 177.022 175.800 0.025 0.000 1.103 74 F CA -0.770 57.247 58.000 0.029 0.000 1.067 74 F CB 0.970 40.001 39.000 0.050 0.000 1.265 74 F HN -0.017 nan 8.300 nan 0.000 0.517 75 R N 2.417 123.070 120.500 0.255 0.000 2.575 75 R HA 0.389 4.729 4.340 0.000 0.000 0.281 75 R C -2.874 173.506 176.300 0.134 0.000 1.272 75 R CA -1.848 54.334 56.100 0.136 0.000 1.417 75 R CB 0.309 30.656 30.300 0.080 0.000 1.121 75 R HN 0.186 nan 8.270 nan 0.000 0.583 76 P HA 0.042 nan 4.420 nan 0.000 0.276 76 P C -0.847 176.430 177.300 -0.039 0.000 1.235 76 P CA -0.245 62.956 63.100 0.168 0.000 0.772 76 P CB 1.406 33.289 31.700 0.304 0.000 0.871 77 V N 5.649 125.457 119.914 -0.177 0.000 2.225 77 V HA 0.243 4.363 4.120 0.000 0.000 0.264 77 V C -1.896 173.872 176.094 -0.543 0.000 1.067 77 V CA -1.803 60.328 62.300 -0.283 0.000 0.903 77 V CB 0.594 32.283 31.823 -0.224 0.000 1.136 77 V HN 0.539 nan 8.190 nan 0.000 0.456 78 P HA 0.266 nan 4.420 nan 0.000 0.274 78 P C -0.514 176.538 177.300 -0.412 0.000 1.246 78 P CA -0.160 62.415 63.100 -0.875 0.000 0.795 78 P CB 1.677 32.957 31.700 -0.700 0.000 1.006 79 E N 0.673 120.681 120.200 -0.319 0.000 2.222 79 E HA 0.487 4.837 4.350 0.000 0.000 0.267 79 E C -1.289 175.279 176.600 -0.055 0.000 0.884 79 E CA -0.859 55.454 56.400 -0.145 0.000 0.764 79 E CB 0.978 30.606 29.700 -0.121 0.000 1.169 79 E HN 0.190 nan 8.360 nan 0.000 0.413 80 I N 3.992 124.571 120.570 0.015 0.000 2.362 80 I HA 0.085 4.255 4.170 0.000 0.000 0.289 80 I C 1.276 177.448 176.117 0.093 0.000 0.994 80 I CA 0.032 61.392 61.300 0.099 0.000 1.158 80 I CB 1.621 39.720 38.000 0.165 0.000 1.315 80 I HN 0.707 nan 8.210 nan 0.000 0.451 81 Q N 4.169 124.064 119.800 0.158 0.000 2.096 81 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 81 Q C -0.481 175.320 176.000 -0.331 0.000 0.982 81 Q CA 1.767 57.599 55.803 0.048 0.000 0.850 81 Q CB 0.268 29.180 28.738 0.289 0.000 0.901 81 Q HN 0.535 nan 8.270 nan 0.000 0.422 82 F N -2.788 117.008 119.950 -0.255 0.000 2.601 82 F HA 0.192 4.719 4.527 0.000 0.000 0.309 82 F C -0.133 175.391 175.800 -0.460 0.000 1.089 82 F CA -0.984 56.686 58.000 -0.548 0.000 0.940 82 F CB 1.064 39.369 39.000 -1.158 0.000 1.273 82 F HN -0.160 nan 8.300 nan 0.000 0.450 83 F N 1.395 121.211 119.950 -0.223 0.000 2.502 83 F HA 0.112 4.639 4.527 0.000 0.000 0.298 83 F C 2.056 177.682 175.800 -0.289 0.000 1.111 83 F CA 1.299 59.176 58.000 -0.204 0.000 1.445 83 F CB -0.498 38.412 39.000 -0.149 0.000 1.081 83 F HN 0.582 nan 8.300 nan 0.000 0.558 84 G N -0.527 108.067 108.800 -0.344 0.000 2.479 84 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 84 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 84 G C 1.164 175.903 174.900 -0.268 0.000 1.115 84 G CA 0.538 45.402 45.100 -0.393 0.000 0.757 84 G HN 0.310 nan 8.290 nan 0.000 0.560 85 F N -0.041 119.785 119.950 -0.207 0.000 2.773 85 F HA 0.269 4.796 4.527 0.000 0.000 0.304 85 F C 2.068 177.731 175.800 -0.227 0.000 1.129 85 F CA -1.355 56.555 58.000 -0.150 0.000 1.378 85 F CB -0.552 38.429 39.000 -0.032 0.000 1.095 85 F HN 0.041 nan 8.300 nan 0.000 0.565 86 V N -0.433 119.265 119.914 -0.361 0.000 2.626 86 V HA -0.285 3.835 4.120 0.000 0.000 0.252 86 V C 2.166 178.113 176.094 -0.246 0.000 1.067 86 V CA 1.729 63.754 62.300 -0.459 0.000 1.081 86 V CB -0.528 30.604 31.823 -1.151 0.000 0.686 86 V HN 0.237 nan 8.190 nan 0.000 0.468 87 Y N 1.014 121.236 120.300 -0.131 0.000 2.193 87 Y HA -0.233 4.317 4.550 0.000 0.000 0.285 87 Y C 2.449 178.324 175.900 -0.042 0.000 1.166 87 Y CA 1.902 59.954 58.100 -0.081 0.000 1.181 87 Y CB -0.917 37.513 38.460 -0.051 0.000 0.976 87 Y HN 0.357 nan 8.280 nan 0.000 0.520 88 E N -0.777 119.495 120.200 0.121 0.000 2.209 88 E HA -0.110 4.240 4.350 0.000 0.000 0.196 88 E C 1.435 178.065 176.600 0.050 0.000 0.993 88 E CA 1.120 57.563 56.400 0.072 0.000 0.819 88 E CB -0.105 29.625 29.700 0.051 0.000 0.745 88 E HN 0.222 nan 8.360 nan 0.000 0.477 89 V N 0.308 120.245 119.914 0.039 0.000 2.991 89 V HA 0.108 4.228 4.120 0.000 0.000 0.355 89 V C 0.689 176.801 176.094 0.029 0.000 1.384 89 V CA -0.056 62.266 62.300 0.037 0.000 1.171 89 V CB 0.095 31.946 31.823 0.047 0.000 1.190 89 V HN 0.189 nan 8.190 nan 0.000 0.540 90 M N -0.090 119.528 119.600 0.030 0.000 2.156 90 M HA -0.047 4.433 4.480 0.000 0.000 0.264 90 M C 1.783 178.102 176.300 0.031 0.000 1.067 90 M CA 1.971 57.288 55.300 0.029 0.000 1.131 90 M CB -0.822 31.808 32.600 0.049 0.000 1.368 90 M HN 0.548 nan 8.290 nan 0.000 0.416 91 D N 0.390 120.808 120.400 0.031 0.000 2.123 91 D HA -0.148 4.492 4.640 0.000 0.000 0.196 91 D C 2.046 178.364 176.300 0.030 0.000 0.992 91 D CA 2.114 56.131 54.000 0.027 0.000 0.833 91 D CB 0.185 40.999 40.800 0.024 0.000 0.954 91 D HN 0.363 nan 8.370 nan 0.000 0.455 92 S N -0.800 114.921 115.700 0.035 0.000 2.395 92 S HA -0.049 4.421 4.470 0.000 0.000 0.225 92 S C 2.202 176.827 174.600 0.042 0.000 1.027 92 S CA 0.521 58.744 58.200 0.038 0.000 0.965 92 S CB -0.529 62.697 63.200 0.045 0.000 0.812 92 S HN 0.358 nan 8.310 nan 0.000 0.482 93 I N 0.854 121.451 120.570 0.045 0.000 2.193 93 I HA -0.112 4.059 4.170 0.000 0.000 0.240 93 I C 2.428 178.569 176.117 0.040 0.000 1.084 93 I CA 1.082 62.412 61.300 0.049 0.000 1.365 93 I CB -0.488 37.552 38.000 0.066 0.000 1.064 93 I HN 0.424 nan 8.210 nan 0.000 0.410 94 C N 0.294 119.615 119.300 0.034 0.000 2.524 94 C HA 0.167 4.627 4.460 0.000 0.000 0.284 94 C C 2.804 177.803 174.990 0.016 0.000 1.346 94 C CA 0.502 59.534 59.018 0.024 0.000 1.739 94 C CB -1.125 26.629 27.740 0.023 0.000 2.119 94 C HN 0.622 nan 8.230 nan 0.000 0.501 95 G N -0.611 108.201 108.800 0.020 0.000 2.511 95 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 95 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 95 G C 1.646 176.561 174.900 0.025 0.000 1.133 95 G CA 0.722 45.833 45.100 0.018 0.000 0.792 95 G HN 0.483 nan 8.290 nan 0.000 0.539 96 Q N -0.672 119.145 119.800 0.029 0.000 2.517 96 Q HA 0.176 4.516 4.340 0.000 0.000 0.188 96 Q C 2.618 178.642 176.000 0.040 0.000 0.736 96 Q CA 0.631 56.455 55.803 0.034 0.000 0.834 96 Q CB -0.817 27.939 28.738 0.030 0.000 1.198 96 Q HN 0.564 nan 8.270 nan 0.000 0.596 97 M N 0.053 119.677 119.600 0.040 0.000 2.159 97 M HA 0.109 4.589 4.480 0.000 0.000 0.263 97 M C 1.901 178.232 176.300 0.051 0.000 1.063 97 M CA 2.140 57.467 55.300 0.045 0.000 1.110 97 M CB -0.518 32.109 32.600 0.044 0.000 1.374 97 M HN 0.044 nan 8.290 nan 0.000 0.411 98 A N 1.014 123.858 122.820 0.041 0.000 2.172 98 A HA -0.039 4.281 4.320 0.000 0.000 0.216 98 A C 2.081 179.688 177.584 0.038 0.000 1.154 98 A CA 1.172 53.230 52.037 0.034 0.000 0.701 98 A CB -0.509 18.500 19.000 0.015 0.000 0.789 98 A HN 0.709 nan 8.150 nan 0.000 0.465 99 R N -1.626 118.906 120.500 0.053 0.000 2.373 99 R HA 0.350 4.690 4.340 0.000 0.000 0.221 99 R C 1.330 177.724 176.300 0.157 0.000 0.893 99 R CA 0.095 56.242 56.100 0.078 0.000 1.049 99 R CB -0.053 30.278 30.300 0.052 0.000 1.119 99 R HN 0.447 nan 8.270 nan 0.000 0.535 100 I N 1.220 121.867 120.570 0.128 0.000 2.286 100 I HA -0.244 3.926 4.170 0.000 0.000 0.248 100 I C 2.755 178.982 176.117 0.183 0.000 1.115 100 I CA 1.317 62.701 61.300 0.141 0.000 1.392 100 I CB -0.112 37.946 38.000 0.097 0.000 1.065 100 I HN 0.100 nan 8.210 nan 0.000 0.418 101 R N -0.061 120.552 120.500 0.188 0.000 2.073 101 R HA -0.252 4.088 4.340 0.000 0.000 0.234 101 R C 2.528 178.934 176.300 0.177 0.000 1.134 101 R CA 1.926 58.138 56.100 0.187 0.000 0.952 101 R CB -0.464 29.938 30.300 0.171 0.000 0.850 101 R HN 0.358 nan 8.270 nan 0.000 0.433 102 Y N 1.031 121.369 120.300 0.063 0.000 2.133 102 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 102 Y C 2.504 178.434 175.900 0.049 0.000 1.134 102 Y CA 2.016 60.144 58.100 0.047 0.000 1.133 102 Y CB -0.284 38.199 38.460 0.038 0.000 0.987 102 Y HN -0.031 nan 8.280 nan 0.000 0.502 103 R N -0.211 120.452 120.500 0.271 0.000 2.127 103 R HA -0.146 4.194 4.340 0.000 0.000 0.238 103 R C 1.459 177.795 176.300 0.060 0.000 1.134 103 R CA 1.920 58.116 56.100 0.160 0.000 0.975 103 R CB -0.474 29.939 30.300 0.189 0.000 0.865 103 R HN 0.551 nan 8.270 nan 0.000 0.447 104 T N -3.834 110.773 114.554 0.089 0.000 3.134 104 T HA 0.232 4.582 4.350 0.000 0.000 0.260 104 T C 0.903 175.611 174.700 0.014 0.000 1.027 104 T CA 0.229 62.385 62.100 0.093 0.000 0.913 104 T CB 0.825 69.832 68.868 0.233 0.000 1.046 104 T HN 0.340 nan 8.240 nan 0.000 0.553 105 G N 0.949 109.725 108.800 -0.041 0.000 2.341 105 G HA2 0.094 4.054 3.960 0.000 0.000 0.292 105 G HA3 0.094 4.054 3.960 0.000 0.000 0.292 105 G C 1.142 176.022 174.900 -0.034 0.000 1.021 105 G CA 0.395 45.451 45.100 -0.074 0.000 0.905 105 G HN 1.790 nan 8.290 nan 0.000 0.508 106 G N -0.882 107.923 108.800 0.009 0.000 2.199 106 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 106 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 106 G C 1.281 176.178 174.900 -0.006 0.000 0.982 106 G CA 1.368 46.477 45.100 0.015 0.000 0.632 106 G HN 1.530 nan 8.290 nan 0.000 0.529 107 R N -0.027 120.442 120.500 -0.051 0.000 2.081 107 R HA 0.108 4.448 4.340 0.000 0.000 0.235 107 R C 0.608 176.754 176.300 -0.256 0.000 1.131 107 R CA 1.469 57.450 56.100 -0.199 0.000 0.960 107 R CB -0.369 29.753 30.300 -0.298 0.000 0.856 107 R HN 0.489 nan 8.270 nan 0.000 0.436 108 Y N -1.045 119.307 120.300 0.086 0.000 2.562 108 Y HA 0.410 4.960 4.550 0.000 0.000 0.343 108 Y C -0.146 175.858 175.900 0.173 0.000 1.025 108 Y CA -0.794 57.370 58.100 0.107 0.000 1.082 108 Y CB 1.729 40.219 38.460 0.050 0.000 1.264 108 Y HN 0.311 nan 8.280 nan 0.000 0.478 109 H N -1.271 117.926 119.070 0.213 0.000 2.990 109 H HA 0.706 5.262 4.556 0.000 0.000 0.343 109 H C -1.547 173.846 175.328 0.109 0.000 1.270 109 H CA -1.307 54.818 56.048 0.129 0.000 1.118 109 H CB 1.391 31.205 29.762 0.086 0.000 1.861 109 H HN 0.405 nan 8.280 nan 0.000 0.544 110 M N 2.337 121.967 119.600 0.051 0.000 2.236 110 M HA 0.224 4.704 4.480 0.000 0.000 0.228 110 M C -2.755 173.570 176.300 0.042 0.000 0.906 110 M CA -1.924 53.375 55.300 -0.003 0.000 0.761 110 M CB 1.275 33.903 32.600 0.045 0.000 1.439 110 M HN 0.515 nan 8.290 nan 0.000 0.394 111 P HA 0.321 nan 4.420 nan 0.000 0.230 111 P C -0.504 176.820 177.300 0.040 0.000 1.791 111 P CA 0.218 63.364 63.100 0.076 0.000 1.020 111 P CB -0.324 31.438 31.700 0.102 0.000 1.977 112 I N 0.863 121.452 120.570 0.033 0.000 2.493 112 I HA 0.358 4.528 4.170 0.000 0.000 0.298 112 I C 0.249 176.361 176.117 -0.010 0.000 0.998 112 I CA -0.398 60.910 61.300 0.014 0.000 1.137 112 I CB 2.204 40.220 38.000 0.027 0.000 1.310 112 I HN -0.097 nan 8.210 nan 0.000 0.445 113 T N 6.515 121.039 114.554 -0.050 0.000 2.847 113 T HA 0.533 4.883 4.350 0.000 0.000 0.291 113 T C -0.380 174.265 174.700 -0.092 0.000 0.998 113 T CA -0.315 61.745 62.100 -0.068 0.000 0.967 113 T CB 0.788 69.586 68.868 -0.116 0.000 0.954 113 T HN 0.146 nan 8.240 nan 0.000 0.441 114 I N 3.432 123.973 120.570 -0.049 0.000 2.304 114 I HA 0.337 4.507 4.170 0.000 0.000 0.291 114 I C 0.735 176.836 176.117 -0.027 0.000 1.018 114 I CA -0.309 60.959 61.300 -0.053 0.000 1.260 114 I CB 0.612 38.609 38.000 -0.005 0.000 1.390 114 I HN 0.272 nan 8.210 nan 0.000 0.475 115 R N 3.924 124.397 120.500 -0.044 0.000 2.254 115 R HA 0.653 4.993 4.340 0.000 0.000 0.318 115 R C -0.417 175.878 176.300 -0.009 0.000 1.031 115 R CA -0.391 55.723 56.100 0.024 0.000 0.905 115 R CB 1.475 31.769 30.300 -0.010 0.000 1.050 115 R HN 0.611 nan 8.270 nan 0.000 0.456 116 S N 3.934 119.612 115.700 -0.038 0.000 2.572 116 S HA 0.454 4.924 4.470 0.000 0.000 0.274 116 S C -2.705 171.859 174.600 -0.059 0.000 1.150 116 S CA -1.565 56.603 58.200 -0.054 0.000 0.944 116 S CB 1.666 64.840 63.200 -0.043 0.000 1.071 116 S HN 0.352 nan 8.310 nan 0.000 0.479 117 P HA 0.486 nan 4.420 nan 0.000 0.278 117 P C -0.973 176.317 177.300 -0.016 0.000 1.238 117 P CA -0.240 62.777 63.100 -0.138 0.000 0.794 117 P CB 0.387 31.929 31.700 -0.265 0.000 0.955 118 F N -1.550 118.207 119.950 -0.321 0.000 2.789 118 F HA 0.810 5.337 4.527 0.000 0.000 0.319 118 F C -0.417 175.080 175.800 -0.505 0.000 1.168 118 F CA -0.541 57.298 58.000 -0.268 0.000 0.934 118 F CB 0.832 39.712 39.000 -0.200 0.000 1.375 118 F HN 0.798 nan 8.300 nan 0.000 0.480 119 G N -0.404 108.025 108.800 -0.619 0.000 2.587 119 G HA2 0.491 4.451 3.960 0.000 0.000 0.686 119 G HA3 0.491 4.451 3.960 0.000 0.000 0.686 119 G C -0.779 173.859 174.900 -0.436 0.000 1.236 119 G CA -0.337 44.168 45.100 -0.992 0.000 0.820 119 G HN 1.900 nan 8.290 nan 0.000 0.645 120 G N -1.676 107.110 108.800 -0.023 0.000 2.597 120 G HA2 0.921 4.881 3.960 0.000 0.000 0.317 120 G HA3 0.921 4.881 3.960 0.000 0.000 0.317 120 G C 0.958 176.005 174.900 0.246 0.000 1.230 120 G CA 0.666 45.878 45.100 0.186 0.000 0.996 120 G HN 2.496 nan 8.290 nan 0.000 0.490 121 G N -2.462 106.477 108.800 0.232 0.000 2.227 121 G HA2 0.014 3.974 3.960 0.000 0.000 0.168 121 G HA3 0.014 3.974 3.960 0.000 0.000 0.168 121 G C 0.609 175.646 174.900 0.228 0.000 1.006 121 G CA 0.753 45.983 45.100 0.218 0.000 0.684 121 G HN 1.985 nan 8.290 nan 0.000 0.489 122 V N -3.435 116.615 119.914 0.228 0.000 3.252 122 V HA 0.507 4.627 4.120 0.000 0.000 0.320 122 V C 0.873 177.139 176.094 0.287 0.000 1.459 122 V CA 0.530 62.963 62.300 0.222 0.000 1.095 122 V CB -0.813 31.111 31.823 0.167 0.000 0.997 122 V HN 0.697 nan 8.190 nan 0.000 0.469 123 H N 1.441 120.563 119.070 0.087 0.000 2.756 123 H HA -0.129 4.427 4.556 0.000 0.000 0.315 123 H C 0.835 176.175 175.328 0.020 0.000 1.210 123 H CA 0.911 56.997 56.048 0.064 0.000 1.150 123 H CB -2.035 27.760 29.762 0.055 0.000 1.463 123 H HN 0.954 nan 8.280 nan 0.000 0.427 124 T N -0.919 113.665 114.554 0.049 0.000 2.860 124 T HA 0.434 4.784 4.350 0.000 0.000 0.299 124 T C -1.353 173.215 174.700 -0.220 0.000 1.045 124 T CA -1.222 60.817 62.100 -0.102 0.000 1.071 124 T CB 1.866 70.665 68.868 -0.116 0.000 0.985 124 T HN 0.161 nan 8.240 nan 0.000 0.537 125 P HA 0.167 nan 4.420 nan 0.000 0.282 125 P C -0.029 177.073 177.300 -0.330 0.000 1.286 125 P CA -0.586 62.285 63.100 -0.382 0.000 0.777 125 P CB 0.326 31.758 31.700 -0.448 0.000 1.184 126 E N -0.243 119.874 120.200 -0.138 0.000 2.452 126 E HA -0.002 4.348 4.350 0.000 0.000 0.261 126 E C 0.197 176.857 176.600 0.100 0.000 0.987 126 E CA -0.019 56.353 56.400 -0.046 0.000 0.926 126 E CB -0.259 29.426 29.700 -0.025 0.000 0.934 126 E HN 0.347 nan 8.360 nan 0.000 0.452 127 L N 3.386 124.610 121.223 0.002 0.000 4.040 127 L HA -0.295 4.045 4.340 0.000 0.000 0.410 127 L C 0.172 176.954 176.870 -0.146 0.000 1.187 127 L CA 0.326 55.158 54.840 -0.012 0.000 0.956 127 L CB -1.471 40.656 42.059 0.114 0.000 2.022 127 L HN 0.722 nan 8.230 nan 0.000 0.897 128 H N -2.697 116.133 119.070 -0.400 0.000 2.476 128 H HA 0.194 4.750 4.556 0.000 0.000 0.292 128 H C 1.871 177.011 175.328 -0.313 0.000 1.019 128 H CA 1.308 57.035 56.048 -0.534 0.000 1.330 128 H CB 0.392 29.729 29.762 -0.709 0.000 1.451 128 H HN 0.236 nan 8.280 nan 0.000 0.535 129 S N 0.204 115.684 115.700 -0.368 0.000 2.540 129 S HA 0.050 4.520 4.470 0.000 0.000 0.218 129 S C -0.242 174.063 174.600 -0.493 0.000 0.977 129 S CA -0.178 57.715 58.200 -0.512 0.000 0.918 129 S CB 0.115 62.841 63.200 -0.790 0.000 0.806 129 S HN 0.347 nan 8.310 nan 0.000 0.496 130 D N 2.291 122.454 120.400 -0.395 0.000 2.472 130 D HA 0.101 4.741 4.640 0.000 0.000 0.237 130 D C -0.235 176.129 176.300 0.106 0.000 1.141 130 D CA 0.660 54.596 54.000 -0.105 0.000 0.875 130 D CB 0.438 41.203 40.800 -0.058 0.000 1.192 130 D HN -0.063 nan 8.370 nan 0.000 0.450 131 S N 1.672 117.500 115.700 0.213 0.000 2.409 131 S HA 0.227 4.697 4.470 0.000 0.000 0.308 131 S C 0.631 175.301 174.600 0.116 0.000 1.080 131 S CA -0.533 57.785 58.200 0.198 0.000 1.081 131 S CB 0.055 63.423 63.200 0.280 0.000 1.009 131 S HN 0.322 nan 8.310 nan 0.000 0.502 132 L N 3.051 124.325 121.223 0.085 0.000 3.066 132 L HA 0.199 4.539 4.340 0.000 0.000 0.265 132 L C 2.180 179.138 176.870 0.146 0.000 1.232 132 L CA -0.161 54.730 54.840 0.086 0.000 1.031 132 L CB -0.007 41.998 42.059 -0.089 0.000 1.379 132 L HN 0.562 nan 8.230 nan 0.000 0.563 133 E N 1.058 121.272 120.200 0.025 0.000 2.153 133 E HA -0.177 4.173 4.350 0.000 0.000 0.194 133 E C 1.795 178.387 176.600 -0.014 0.000 0.988 133 E CA 1.567 57.934 56.400 -0.055 0.000 0.811 133 E CB -0.208 29.367 29.700 -0.209 0.000 0.746 133 E HN 0.393 nan 8.360 nan 0.000 0.466 134 G N 1.840 110.653 108.800 0.021 0.000 2.450 134 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 134 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 134 G C 1.797 176.713 174.900 0.028 0.000 1.130 134 G CA 1.011 46.125 45.100 0.023 0.000 0.760 134 G HN 0.227 nan 8.290 nan 0.000 0.557 135 L N 0.586 121.838 121.223 0.048 0.000 1.988 135 L HA -0.070 4.270 4.340 0.000 0.000 0.207 135 L C 3.121 180.015 176.870 0.040 0.000 1.071 135 L CA 1.351 56.220 54.840 0.048 0.000 0.744 135 L CB -0.809 41.282 42.059 0.052 0.000 0.893 135 L HN 0.246 nan 8.230 nan 0.000 0.433 136 V N -2.559 117.393 119.914 0.062 0.000 2.626 136 V HA -0.079 4.041 4.120 0.000 0.000 0.252 136 V C 2.501 178.600 176.094 0.008 0.000 1.067 136 V CA 1.338 63.670 62.300 0.054 0.000 1.081 136 V CB -1.205 30.686 31.823 0.114 0.000 0.686 136 V HN 0.324 nan 8.190 nan 0.000 0.468 137 A N -0.146 122.664 122.820 -0.016 0.000 2.067 137 A HA -0.131 4.189 4.320 0.000 0.000 0.219 137 A C 2.149 179.717 177.584 -0.027 0.000 1.158 137 A CA 1.482 53.494 52.037 -0.040 0.000 0.661 137 A CB -0.521 18.436 19.000 -0.071 0.000 0.801 137 A HN 0.682 nan 8.150 nan 0.000 0.452 138 Q N -1.072 118.721 119.800 -0.012 0.000 2.444 138 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 138 Q C 0.246 176.237 176.000 -0.015 0.000 0.948 138 Q CA 0.200 55.996 55.803 -0.011 0.000 0.946 138 Q CB 0.132 28.869 28.738 -0.002 0.000 1.027 138 Q HN 0.631 nan 8.270 nan 0.000 0.513 139 Q N 1.708 121.500 119.800 -0.014 0.000 2.368 139 Q HA 0.255 4.595 4.340 0.000 0.000 0.256 139 Q C -2.577 173.406 176.000 -0.028 0.000 0.980 139 Q CA -2.475 53.316 55.803 -0.019 0.000 0.887 139 Q CB 1.212 29.948 28.738 -0.005 0.000 1.221 139 Q HN -0.151 nan 8.270 nan 0.000 0.458 140 P HA 0.151 nan 4.420 nan 0.000 0.265 140 P C 0.348 177.619 177.300 -0.048 0.000 1.193 140 P CA 1.137 64.203 63.100 -0.056 0.000 0.765 140 P CB 0.790 32.431 31.700 -0.098 0.000 0.823 141 G N 1.612 110.398 108.800 -0.024 0.000 2.175 141 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 141 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 141 G C -0.100 174.807 174.900 0.011 0.000 0.982 141 G CA -0.423 44.678 45.100 0.000 0.000 0.641 141 G HN 0.458 nan 8.290 nan 0.000 0.527 142 L N 0.326 121.550 121.223 0.001 0.000 2.360 142 L HA 0.639 4.979 4.340 0.000 0.000 0.271 142 L C 0.433 177.300 176.870 -0.004 0.000 1.057 142 L CA -0.714 54.129 54.840 0.004 0.000 0.803 142 L CB 1.466 43.526 42.059 0.003 0.000 1.207 142 L HN 0.011 nan 8.230 nan 0.000 0.445 143 K N 1.629 122.027 120.400 -0.003 0.000 2.316 143 K HA 0.649 4.969 4.320 0.000 0.000 0.251 143 K C -1.501 175.081 176.600 -0.030 0.000 0.934 143 K CA -0.743 55.535 56.287 -0.016 0.000 0.802 143 K CB 2.781 35.279 32.500 -0.004 0.000 1.171 143 K HN 0.199 nan 8.250 nan 0.000 0.426 144 V N 2.625 122.503 119.914 -0.060 0.000 2.444 144 V HA 0.380 4.500 4.120 0.000 0.000 0.294 144 V C -0.653 175.364 176.094 -0.127 0.000 1.022 144 V CA -0.915 61.323 62.300 -0.104 0.000 0.850 144 V CB 1.709 33.449 31.823 -0.138 0.000 0.992 144 V HN 0.457 nan 8.190 nan 0.000 0.426 145 V N 6.262 126.092 119.914 -0.141 0.000 2.588 145 V HA 0.584 4.704 4.120 0.000 0.000 0.304 145 V C -0.451 175.449 176.094 -0.323 0.000 1.042 145 V CA -0.388 61.819 62.300 -0.156 0.000 0.877 145 V CB 2.100 33.917 31.823 -0.008 0.000 0.996 145 V HN 0.756 nan 8.190 nan 0.000 0.425 146 I N 6.584 126.998 120.570 -0.260 0.000 2.583 146 I HA 0.341 4.511 4.170 0.000 0.000 0.276 146 I C -2.566 173.473 176.117 -0.129 0.000 1.089 146 I CA -1.487 59.678 61.300 -0.225 0.000 1.103 146 I CB 2.202 40.174 38.000 -0.046 0.000 1.209 146 I HN 0.431 nan 8.210 nan 0.000 0.484 147 P HA 0.201 nan 4.420 nan 0.000 0.276 147 P C 0.338 177.645 177.300 0.012 0.000 1.244 147 P CA -0.258 62.803 63.100 -0.064 0.000 0.801 147 P CB 1.563 33.229 31.700 -0.058 0.000 1.006 148 S N -1.529 114.215 115.700 0.073 0.000 2.632 148 S HA 0.167 4.638 4.470 0.000 0.000 0.237 148 S C 0.566 175.274 174.600 0.179 0.000 1.037 148 S CA -0.013 58.239 58.200 0.088 0.000 1.009 148 S CB -0.538 62.706 63.200 0.074 0.000 0.974 148 S HN 0.664 nan 8.310 nan 0.000 0.544 149 T N -1.575 113.102 114.554 0.204 0.000 2.906 149 T HA 0.617 4.967 4.350 0.000 0.000 0.295 149 T C -2.704 172.099 174.700 0.172 0.000 1.061 149 T CA -1.846 60.429 62.100 0.292 0.000 1.000 149 T CB 1.651 70.730 68.868 0.351 0.000 1.103 149 T HN -0.291 nan 8.240 nan 0.000 0.486 150 P HA -0.149 nan 4.420 nan 0.000 0.216 150 P C 1.046 178.439 177.300 0.155 0.000 1.157 150 P CA 1.126 64.248 63.100 0.038 0.000 0.880 150 P CB -0.156 31.486 31.700 -0.098 0.000 0.791 151 Y N 0.417 120.783 120.300 0.110 0.000 2.242 151 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 151 Y C 1.816 177.867 175.900 0.252 0.000 1.137 151 Y CA 1.625 59.837 58.100 0.187 0.000 1.181 151 Y CB -0.632 37.896 38.460 0.114 0.000 0.989 151 Y HN -0.104 nan 8.280 nan 0.000 0.527 152 D N 0.070 120.621 120.400 0.251 0.000 2.149 152 D HA -0.103 4.537 4.640 0.000 0.000 0.201 152 D C 2.290 178.659 176.300 0.114 0.000 0.972 152 D CA 1.271 55.374 54.000 0.171 0.000 0.835 152 D CB -0.458 40.462 40.800 0.201 0.000 0.966 152 D HN 0.476 nan 8.370 nan 0.000 0.476 153 A N 1.261 124.168 122.820 0.145 0.000 1.908 153 A HA -0.231 4.090 4.320 0.000 0.000 0.218 153 A C 2.107 179.778 177.584 0.146 0.000 1.181 153 A CA 1.921 54.099 52.037 0.236 0.000 0.627 153 A CB -0.451 18.678 19.000 0.215 0.000 0.818 153 A HN 0.184 nan 8.150 nan 0.000 0.445 154 K N -0.815 119.576 120.400 -0.015 0.000 2.001 154 K HA -0.061 4.259 4.320 0.000 0.000 0.208 154 K C 2.051 178.406 176.600 -0.408 0.000 1.048 154 K CA 1.448 57.613 56.287 -0.203 0.000 0.932 154 K CB -0.592 31.786 32.500 -0.203 0.000 0.715 154 K HN 0.335 nan 8.250 nan 0.000 0.437 155 G N 1.088 109.590 108.800 -0.495 0.000 2.408 155 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 155 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 155 G C 1.483 176.269 174.900 -0.190 0.000 1.150 155 G CA 0.595 45.393 45.100 -0.503 0.000 0.776 155 G HN 0.217 nan 8.290 nan 0.000 0.542 156 L N -0.487 120.713 121.223 -0.038 0.000 2.109 156 L HA 0.057 4.397 4.340 0.000 0.000 0.207 156 L C 2.628 179.527 176.870 0.048 0.000 1.086 156 L CA 0.209 55.104 54.840 0.091 0.000 0.760 156 L CB -0.272 41.928 42.059 0.235 0.000 0.910 156 L HN 0.198 nan 8.230 nan 0.000 0.437 157 L N 0.128 121.278 121.223 -0.122 0.000 2.056 157 L HA -0.152 4.189 4.340 0.000 0.000 0.207 157 L C 2.292 178.957 176.870 -0.340 0.000 1.078 157 L CA 1.669 56.187 54.840 -0.538 0.000 0.749 157 L CB -0.352 41.231 42.059 -0.794 0.000 0.901 157 L HN 0.076 nan 8.230 nan 0.000 0.433 158 I N -1.219 119.184 120.570 -0.278 0.000 2.163 158 I HA -0.350 3.820 4.170 0.000 0.000 0.243 158 I C 2.459 178.482 176.117 -0.157 0.000 1.085 158 I CA 1.464 62.629 61.300 -0.226 0.000 1.347 158 I CB -0.510 37.335 38.000 -0.260 0.000 1.044 158 I HN 0.208 nan 8.210 nan 0.000 0.408 159 S N 0.593 116.217 115.700 -0.126 0.000 2.359 159 S HA -0.259 4.212 4.470 0.000 0.000 0.223 159 S C 2.255 176.822 174.600 -0.055 0.000 1.039 159 S CA 1.595 59.756 58.200 -0.066 0.000 1.042 159 S CB -0.467 62.716 63.200 -0.029 0.000 0.915 159 S HN 0.570 nan 8.310 nan 0.000 0.439 160 A N 1.153 123.934 122.820 -0.066 0.000 1.883 160 A HA -0.110 4.210 4.320 0.000 0.000 0.217 160 A C 2.090 179.626 177.584 -0.080 0.000 1.186 160 A CA 1.518 53.523 52.037 -0.054 0.000 0.624 160 A CB -0.766 18.194 19.000 -0.067 0.000 0.822 160 A HN 0.514 nan 8.150 nan 0.000 0.444 161 I N -1.085 119.407 120.570 -0.130 0.000 2.315 161 I HA -0.232 3.938 4.170 0.000 0.000 0.248 161 I C 2.620 178.703 176.117 -0.057 0.000 1.117 161 I CA 1.275 62.509 61.300 -0.110 0.000 1.404 161 I CB -0.239 37.672 38.000 -0.148 0.000 1.071 161 I HN 0.264 nan 8.210 nan 0.000 0.419 162 R N 0.090 120.558 120.500 -0.053 0.000 2.236 162 R HA -0.018 4.322 4.340 0.000 0.000 0.208 162 R C 0.671 176.970 176.300 -0.002 0.000 1.036 162 R CA 0.171 56.256 56.100 -0.025 0.000 1.001 162 R CB -0.246 30.034 30.300 -0.033 0.000 0.896 162 R HN 0.311 nan 8.270 nan 0.000 0.464 163 D N 1.070 121.469 120.400 -0.002 0.000 2.425 163 D HA -0.036 4.604 4.640 0.000 0.000 0.247 163 D C -0.003 176.326 176.300 0.048 0.000 1.147 163 D CA 0.239 54.248 54.000 0.016 0.000 0.879 163 D CB 0.687 41.495 40.800 0.013 0.000 1.179 163 D HN 0.002 nan 8.370 nan 0.000 0.456 164 N N 2.981 121.720 118.700 0.066 0.000 2.313 164 N HA 0.057 4.797 4.740 0.000 0.000 0.207 164 N C -0.759 174.875 175.510 0.206 0.000 1.141 164 N CA 0.163 53.304 53.050 0.152 0.000 0.830 164 N CB 0.470 38.986 38.487 0.048 0.000 1.008 164 N HN 0.462 nan 8.380 nan 0.000 0.481 165 D N -0.418 120.052 120.400 0.117 0.000 2.552 165 D HA 0.349 4.990 4.640 0.000 0.000 0.239 165 D C -2.719 173.622 176.300 0.069 0.000 1.139 165 D CA -1.436 52.627 54.000 0.105 0.000 0.914 165 D CB 2.339 43.185 40.800 0.078 0.000 1.461 165 D HN -0.177 nan 8.370 nan 0.000 0.462 166 P HA 0.131 nan 4.420 nan 0.000 0.268 166 P C -0.726 176.591 177.300 0.028 0.000 1.204 166 P CA -0.169 62.954 63.100 0.040 0.000 0.768 166 P CB 0.698 32.422 31.700 0.040 0.000 0.842 167 V N 4.844 124.770 119.914 0.020 0.000 2.577 167 V HA 0.314 4.434 4.120 0.000 0.000 0.303 167 V C -0.058 176.048 176.094 0.020 0.000 1.042 167 V CA -0.647 61.666 62.300 0.021 0.000 0.872 167 V CB 1.902 33.744 31.823 0.032 0.000 0.998 167 V HN 0.361 nan 8.190 nan 0.000 0.423 168 I N 4.564 125.133 120.570 -0.001 0.000 2.325 168 I HA 0.372 4.542 4.170 0.000 0.000 0.291 168 I C -0.590 175.507 176.117 -0.034 0.000 1.019 168 I CA -0.022 61.252 61.300 -0.044 0.000 1.302 168 I CB 0.748 38.683 38.000 -0.108 0.000 1.401 168 I HN 0.591 nan 8.210 nan 0.000 0.485 169 F N 7.714 127.553 119.950 -0.186 0.000 2.366 169 F HA 0.497 5.024 4.527 0.000 0.000 0.366 169 F C -0.728 174.958 175.800 -0.191 0.000 1.096 169 F CA -0.566 57.342 58.000 -0.154 0.000 1.060 169 F CB 0.833 39.767 39.000 -0.110 0.000 1.282 169 F HN 0.253 nan 8.300 nan 0.000 0.450 170 L N 5.743 126.704 121.223 -0.437 0.000 2.275 170 L HA 0.431 4.771 4.340 0.000 0.000 0.288 170 L C -0.518 176.272 176.870 -0.134 0.000 1.046 170 L CA -0.434 54.200 54.840 -0.344 0.000 0.805 170 L CB 1.418 43.097 42.059 -0.633 0.000 1.193 170 L HN 0.512 nan 8.230 nan 0.000 0.426 171 E N 2.404 122.602 120.200 -0.003 0.000 2.145 171 E HA 0.197 4.547 4.350 0.000 0.000 0.262 171 E C -0.811 175.502 176.600 -0.477 0.000 0.883 171 E CA -0.668 55.621 56.400 -0.184 0.000 0.748 171 E CB 1.275 30.919 29.700 -0.093 0.000 1.140 171 E HN 0.382 nan 8.360 nan 0.000 0.417 172 H N 4.455 123.127 119.070 -0.663 0.000 2.899 172 H HA 0.053 4.609 4.556 0.000 0.000 0.303 172 H C 1.013 175.767 175.328 -0.957 0.000 1.042 172 H CA 0.287 55.720 56.048 -1.026 0.000 1.479 172 H CB 0.679 29.976 29.762 -0.776 0.000 1.493 172 H HN 0.661 nan 8.280 nan 0.000 0.534 173 L N 4.166 124.890 121.223 -0.832 0.000 2.079 173 L HA -0.220 4.120 4.340 0.000 0.000 0.210 173 L C 2.630 179.366 176.870 -0.223 0.000 1.081 173 L CA 1.605 56.060 54.840 -0.641 0.000 0.752 173 L CB -0.220 41.573 42.059 -0.443 0.000 0.896 173 L HN 0.516 nan 8.230 nan 0.000 0.433 174 K N 0.513 120.935 120.400 0.037 0.000 2.288 174 K HA -0.088 4.232 4.320 0.000 0.000 0.201 174 K C 1.740 178.320 176.600 -0.033 0.000 1.048 174 K CA 0.864 57.174 56.287 0.038 0.000 0.956 174 K CB 0.126 32.661 32.500 0.058 0.000 0.746 174 K HN 0.331 nan 8.250 nan 0.000 0.461 175 L N 0.177 121.343 121.223 -0.096 0.000 2.607 175 L HA 0.044 4.384 4.340 0.000 0.000 0.228 175 L C 1.317 178.194 176.870 0.012 0.000 1.123 175 L CA -0.235 54.569 54.840 -0.061 0.000 0.890 175 L CB -0.157 41.833 42.059 -0.115 0.000 1.103 175 L HN 0.095 nan 8.230 nan 0.000 0.468 176 Y N 1.210 121.481 120.300 -0.047 0.000 2.128 176 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 176 Y C 2.005 177.883 175.900 -0.038 0.000 1.154 176 Y CA 1.343 59.408 58.100 -0.058 0.000 1.149 176 Y CB -0.016 38.386 38.460 -0.098 0.000 0.976 176 Y HN 0.064 nan 8.280 nan 0.000 0.505 177 R N -0.972 119.622 120.500 0.157 0.000 2.616 177 R HA 0.136 4.476 4.340 0.000 0.000 0.427 177 R C 1.547 177.888 176.300 0.068 0.000 1.030 177 R CA 0.615 56.763 56.100 0.080 0.000 1.133 177 R CB 0.321 30.671 30.300 0.084 0.000 1.444 177 R HN 0.211 nan 8.270 nan 0.000 0.578 178 S N 0.169 115.925 115.700 0.093 0.000 2.446 178 S HA 0.048 4.518 4.470 0.000 0.000 0.225 178 S C 0.444 175.162 174.600 0.197 0.000 1.016 178 S CA 0.162 58.427 58.200 0.109 0.000 0.943 178 S CB -0.160 63.085 63.200 0.075 0.000 0.786 178 S HN 0.303 nan 8.310 nan 0.000 0.508 179 F N -0.650 119.274 119.950 -0.043 0.000 2.741 179 F HA 0.727 5.254 4.527 0.000 0.000 0.311 179 F C -1.053 174.745 175.800 -0.003 0.000 1.149 179 F CA -1.561 56.419 58.000 -0.034 0.000 0.930 179 F CB 0.960 39.922 39.000 -0.063 0.000 1.312 179 F HN -0.207 nan 8.300 nan 0.000 0.450 180 R N 1.454 121.808 120.500 -0.243 0.000 2.787 180 R HA 0.642 4.982 4.340 0.000 0.000 0.271 180 R C -1.454 174.693 176.300 -0.254 0.000 0.993 180 R CA -1.016 54.897 56.100 -0.311 0.000 0.993 180 R CB 2.140 32.387 30.300 -0.089 0.000 1.155 180 R HN 0.870 nan 8.270 nan 0.000 0.486 181 Q N 1.216 120.893 119.800 -0.205 0.000 2.391 181 Q HA 0.123 4.463 4.340 0.000 0.000 0.279 181 Q C -1.611 174.389 176.000 0.001 0.000 1.028 181 Q CA -0.735 55.045 55.803 -0.038 0.000 0.836 181 Q CB 2.215 30.945 28.738 -0.013 0.000 1.414 181 Q HN 0.471 nan 8.270 nan 0.000 0.397 182 E N 1.430 121.649 120.200 0.032 0.000 2.415 182 E HA 0.254 4.604 4.350 0.000 0.000 0.260 182 E C -1.624 175.029 176.600 0.088 0.000 1.016 182 E CA 0.266 56.688 56.400 0.037 0.000 0.924 182 E CB 0.717 30.425 29.700 0.013 0.000 0.961 182 E HN 0.302 nan 8.360 nan 0.000 0.459 183 V N 8.015 127.996 119.914 0.111 0.000 2.482 183 V HA 0.355 4.475 4.120 0.000 0.000 0.295 183 V C -2.192 173.993 176.094 0.151 0.000 1.026 183 V CA -2.066 60.354 62.300 0.200 0.000 0.856 183 V CB 1.716 33.653 31.823 0.190 0.000 1.001 183 V HN 0.765 nan 8.190 nan 0.000 0.424 184 P HA 0.124 nan 4.420 nan 0.000 0.266 184 P C -0.334 177.061 177.300 0.158 0.000 1.193 184 P CA -0.036 63.111 63.100 0.078 0.000 0.770 184 P CB 0.616 32.291 31.700 -0.042 0.000 0.836 185 E N 0.944 121.208 120.200 0.107 0.000 2.373 185 E HA 0.483 4.833 4.350 0.000 0.000 0.263 185 E C 1.016 177.686 176.600 0.117 0.000 1.073 185 E CA 0.672 57.132 56.400 0.099 0.000 0.894 185 E CB -0.035 29.703 29.700 0.063 0.000 1.008 185 E HN 0.717 nan 8.360 nan 0.000 0.420 186 G N 1.574 110.430 108.800 0.093 0.000 2.693 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 186 G C -0.710 174.246 174.900 0.093 0.000 1.354 186 G CA -0.116 45.031 45.100 0.079 0.000 0.873 186 G HN 0.721 nan 8.290 nan 0.000 0.562 187 E N -0.455 119.784 120.200 0.064 0.000 2.301 187 E HA 0.694 5.045 4.350 0.000 0.000 0.275 187 E C -0.202 176.470 176.600 0.121 0.000 1.030 187 E CA -0.657 55.748 56.400 0.009 0.000 0.852 187 E CB 1.042 30.729 29.700 -0.022 0.000 1.060 187 E HN 1.500 nan 8.360 nan 0.000 0.401 188 Y N -0.760 119.517 120.300 -0.039 0.000 2.597 188 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 188 Y C -0.959 174.905 175.900 -0.061 0.000 1.097 188 Y CA -1.052 57.026 58.100 -0.037 0.000 1.037 188 Y CB 1.310 39.752 38.460 -0.029 0.000 1.305 188 Y HN 0.627 nan 8.280 nan 0.000 0.463 189 T N 0.121 114.697 114.554 0.036 0.000 2.932 189 T HA 0.813 5.163 4.350 0.000 0.000 0.289 189 T C -0.921 173.825 174.700 0.077 0.000 1.039 189 T CA -0.695 61.383 62.100 -0.037 0.000 1.024 189 T CB 1.852 70.709 68.868 -0.018 0.000 1.090 189 T HN 0.702 nan 8.240 nan 0.000 0.496 190 I N 2.117 122.706 120.570 0.032 0.000 2.509 190 I HA 0.412 4.582 4.170 0.000 0.000 0.293 190 I C -2.477 173.670 176.117 0.051 0.000 1.020 190 I CA -2.893 58.454 61.300 0.078 0.000 1.088 190 I CB 2.539 40.596 38.000 0.095 0.000 1.267 190 I HN 0.449 nan 8.210 nan 0.000 0.430 191 P HA 0.161 nan 4.420 nan 0.000 0.268 191 P C -0.545 176.777 177.300 0.037 0.000 1.205 191 P CA 0.075 63.199 63.100 0.040 0.000 0.771 191 P CB 0.401 32.125 31.700 0.040 0.000 0.858 192 I N 1.855 122.441 120.570 0.027 0.000 2.529 192 I HA 0.275 4.445 4.170 0.000 0.000 0.284 192 I C 1.439 177.565 176.117 0.016 0.000 1.082 192 I CA 0.551 61.866 61.300 0.024 0.000 1.406 192 I CB 0.067 38.080 38.000 0.022 0.000 1.405 192 I HN 0.682 nan 8.210 nan 0.000 0.548 193 G N 4.042 112.847 108.800 0.008 0.000 2.132 193 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 193 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 193 G C -0.162 174.743 174.900 0.009 0.000 1.000 193 G CA -0.161 44.939 45.100 0.001 0.000 0.693 193 G HN 0.611 nan 8.290 nan 0.000 0.515 194 K N 0.303 120.715 120.400 0.020 0.000 2.545 194 K HA 0.788 5.108 4.320 0.000 0.000 0.252 194 K C 0.451 177.073 176.600 0.037 0.000 0.948 194 K CA 0.268 56.573 56.287 0.029 0.000 0.827 194 K CB 1.158 33.681 32.500 0.040 0.000 1.128 194 K HN 0.793 nan 8.250 nan 0.000 0.429 195 A N 3.022 125.861 122.820 0.033 0.000 2.259 195 A HA 0.587 4.907 4.320 0.000 0.000 0.278 195 A C -0.669 176.944 177.584 0.049 0.000 1.107 195 A CA -0.023 52.037 52.037 0.039 0.000 0.828 195 A CB 0.237 19.255 19.000 0.031 0.000 1.111 195 A HN 0.897 nan 8.150 nan 0.000 0.498 196 D N -1.278 119.154 120.400 0.052 0.000 2.602 196 D HA 0.329 4.969 4.640 0.000 0.000 0.236 196 D C -1.096 175.227 176.300 0.038 0.000 1.209 196 D CA -0.560 53.468 54.000 0.048 0.000 0.831 196 D CB 0.486 41.323 40.800 0.062 0.000 1.478 196 D HN 0.192 nan 8.370 nan 0.000 0.438 197 I N 1.813 122.399 120.570 0.027 0.000 2.337 197 I HA 0.127 4.297 4.170 0.000 0.000 0.291 197 I C 1.324 177.449 176.117 0.013 0.000 1.046 197 I CA -0.407 60.903 61.300 0.017 0.000 1.324 197 I CB 0.666 38.672 38.000 0.009 0.000 1.409 197 I HN 0.334 nan 8.210 nan 0.000 0.494 198 K N 5.120 125.527 120.400 0.012 0.000 2.314 198 K HA 0.129 4.449 4.320 0.000 0.000 0.198 198 K C 0.739 177.334 176.600 -0.008 0.000 1.045 198 K CA 0.451 56.742 56.287 0.006 0.000 0.988 198 K CB 0.529 33.035 32.500 0.010 0.000 0.783 198 K HN 0.500 nan 8.250 nan 0.000 0.484 199 R N 1.246 121.741 120.500 -0.009 0.000 2.510 199 R HA 0.134 4.474 4.340 0.000 0.000 0.287 199 R C -1.289 175.005 176.300 -0.010 0.000 1.084 199 R CA -0.241 55.850 56.100 -0.015 0.000 0.934 199 R CB 1.530 31.817 30.300 -0.022 0.000 1.201 199 R HN -0.059 nan 8.270 nan 0.000 0.431 200 E N 1.822 122.016 120.200 -0.010 0.000 2.373 200 E HA 0.394 4.744 4.350 0.000 0.000 0.267 200 E C -0.548 176.047 176.600 -0.008 0.000 1.032 200 E CA 0.211 56.606 56.400 -0.007 0.000 0.889 200 E CB 1.097 30.793 29.700 -0.007 0.000 0.984 200 E HN 0.753 nan 8.360 nan 0.000 0.425 201 G N 1.922 110.718 108.800 -0.006 0.000 2.649 201 G HA2 0.273 4.233 3.960 0.000 0.000 0.290 201 G HA3 0.273 4.233 3.960 0.000 0.000 0.290 201 G C -0.568 174.329 174.900 -0.004 0.000 1.426 201 G CA -0.492 44.604 45.100 -0.006 0.000 0.794 201 G HN 0.550 nan 8.290 nan 0.000 0.483 202 K N -1.650 118.748 120.400 -0.003 0.000 2.491 202 K HA 0.291 4.611 4.320 0.000 0.000 0.211 202 K C -0.199 176.401 176.600 -0.000 0.000 1.210 202 K CA -0.011 56.275 56.287 -0.002 0.000 1.003 202 K CB 0.941 33.440 32.500 -0.001 0.000 1.009 202 K HN 0.232 nan 8.250 nan 0.000 0.577 203 D N 0.947 121.346 120.400 -0.001 0.000 2.431 203 D HA 0.234 4.874 4.640 0.000 0.000 0.235 203 D C 0.237 176.537 176.300 0.000 0.000 0.980 203 D CA 0.424 54.425 54.000 0.001 0.000 0.912 203 D CB 1.196 41.997 40.800 0.002 0.000 1.056 203 D HN 0.203 nan 8.370 nan 0.000 0.494 204 I N 0.415 120.983 120.570 -0.002 0.000 2.752 204 I HA 0.175 4.345 4.170 0.000 0.000 0.295 204 I C -1.292 174.821 176.117 -0.006 0.000 1.219 204 I CA -0.324 60.973 61.300 -0.005 0.000 1.030 204 I CB 2.384 40.380 38.000 -0.005 0.000 1.259 204 I HN -0.296 nan 8.210 nan 0.000 0.423 205 T N 7.779 122.329 114.554 -0.008 0.000 2.743 205 T HA 0.530 4.880 4.350 0.000 0.000 0.293 205 T C -0.164 174.532 174.700 -0.006 0.000 0.945 205 T CA -0.096 62.000 62.100 -0.006 0.000 1.030 205 T CB 0.400 69.265 68.868 -0.005 0.000 0.912 205 T HN 0.273 nan 8.240 nan 0.000 0.483 206 I N 4.683 125.250 120.570 -0.004 0.000 2.359 206 I HA 0.395 4.566 4.170 0.000 0.000 0.284 206 I C -0.283 175.838 176.117 0.006 0.000 1.018 206 I CA -0.641 60.656 61.300 -0.005 0.000 1.173 206 I CB 0.977 38.970 38.000 -0.011 0.000 1.326 206 I HN 0.462 nan 8.210 nan 0.000 0.462 207 I N 6.051 126.630 120.570 0.014 0.000 2.331 207 I HA 0.660 4.830 4.170 0.000 0.000 0.292 207 I C 0.353 176.502 176.117 0.054 0.000 0.998 207 I CA 0.080 61.403 61.300 0.038 0.000 1.267 207 I CB 1.357 39.382 38.000 0.043 0.000 1.386 207 I HN 0.668 nan 8.210 nan 0.000 0.476 208 A N 6.059 128.924 122.820 0.075 0.000 2.583 208 A HA 0.940 5.260 4.320 0.000 0.000 0.289 208 A C -1.645 176.043 177.584 0.173 0.000 1.151 208 A CA -0.495 51.576 52.037 0.058 0.000 0.695 208 A CB 1.764 20.752 19.000 -0.020 0.000 1.290 208 A HN 0.699 nan 8.150 nan 0.000 0.419 209 Y N -2.747 117.567 120.300 0.023 0.000 2.624 209 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 209 Y C 0.509 176.443 175.900 0.057 0.000 1.155 209 Y CA -0.566 57.551 58.100 0.029 0.000 1.046 209 Y CB 0.304 38.774 38.460 0.017 0.000 1.316 209 Y HN 2.470 nan 8.280 nan 0.000 0.457 210 G N 1.010 109.931 108.800 0.202 0.000 2.547 210 G HA2 -0.078 3.882 3.960 0.000 0.000 0.271 210 G HA3 -0.078 3.882 3.960 0.000 0.000 0.271 210 G C 0.940 175.801 174.900 -0.065 0.000 1.209 210 G CA 0.910 46.100 45.100 0.152 0.000 0.959 210 G HN 1.920 nan 8.290 nan 0.000 0.563 211 A N -1.237 121.430 122.820 -0.254 0.000 2.172 211 A HA 0.241 4.561 4.320 0.000 0.000 0.216 211 A C 2.352 179.845 177.584 -0.152 0.000 1.154 211 A CA 2.422 54.236 52.037 -0.372 0.000 0.701 211 A CB -0.326 18.215 19.000 -0.763 0.000 0.789 211 A HN 0.601 nan 8.150 nan 0.000 0.465 212 M N -0.615 118.904 119.600 -0.135 0.000 2.562 212 M HA 0.002 4.482 4.480 0.000 0.000 0.257 212 M C 1.906 178.161 176.300 -0.075 0.000 1.099 212 M CA 0.654 55.889 55.300 -0.109 0.000 1.099 212 M CB -0.916 31.579 32.600 -0.175 0.000 1.427 212 M HN 0.245 nan 8.290 nan 0.000 0.489 213 V N -0.117 119.765 119.914 -0.052 0.000 2.237 213 V HA -0.302 3.818 4.120 0.000 0.000 0.245 213 V C 2.551 178.627 176.094 -0.030 0.000 1.046 213 V CA 2.043 64.330 62.300 -0.022 0.000 1.007 213 V CB -1.117 30.713 31.823 0.012 0.000 0.638 213 V HN 0.514 nan 8.190 nan 0.000 0.445 214 H N 0.276 119.274 119.070 -0.119 0.000 2.353 214 H HA -0.190 4.366 4.556 0.000 0.000 0.298 214 H C 2.299 177.557 175.328 -0.118 0.000 1.103 214 H CA 1.909 57.864 56.048 -0.155 0.000 1.293 214 H CB 0.180 29.821 29.762 -0.203 0.000 1.372 214 H HN 0.421 nan 8.280 nan 0.000 0.501 215 E N 0.411 120.509 120.200 -0.170 0.000 2.110 215 E HA -0.088 4.263 4.350 0.000 0.000 0.193 215 E C 2.445 178.991 176.600 -0.089 0.000 0.988 215 E CA 0.903 57.224 56.400 -0.131 0.000 0.804 215 E CB -0.180 29.526 29.700 0.009 0.000 0.745 215 E HN 0.434 nan 8.360 nan 0.000 0.458 216 S N 0.837 116.487 115.700 -0.082 0.000 2.406 216 S HA 0.012 4.482 4.470 0.000 0.000 0.228 216 S C 2.115 176.667 174.600 -0.080 0.000 1.020 216 S CA 0.398 58.564 58.200 -0.056 0.000 0.965 216 S CB -0.050 63.125 63.200 -0.042 0.000 0.798 216 S HN 0.158 nan 8.310 nan 0.000 0.488 217 L N 0.983 122.125 121.223 -0.134 0.000 2.156 217 L HA 0.014 4.354 4.340 0.000 0.000 0.208 217 L C 2.517 179.274 176.870 -0.189 0.000 1.095 217 L CA 1.032 55.785 54.840 -0.144 0.000 0.770 217 L CB -0.250 41.722 42.059 -0.146 0.000 0.914 217 L HN 0.208 nan 8.230 nan 0.000 0.439 218 K N -0.007 120.213 120.400 -0.301 0.000 2.062 218 K HA -0.100 4.221 4.320 0.000 0.000 0.205 218 K C 2.182 178.709 176.600 -0.122 0.000 1.051 218 K CA 1.083 57.162 56.287 -0.347 0.000 0.941 218 K CB -0.015 32.101 32.500 -0.640 0.000 0.719 218 K HN 0.255 nan 8.250 nan 0.000 0.440 219 A N 1.115 123.945 122.820 0.017 0.000 1.902 219 A HA -0.105 4.215 4.320 0.000 0.000 0.217 219 A C 2.283 179.887 177.584 0.034 0.000 1.181 219 A CA 1.813 53.919 52.037 0.115 0.000 0.623 219 A CB -0.700 18.351 19.000 0.085 0.000 0.818 219 A HN 0.401 nan 8.150 nan 0.000 0.443 220 A N -0.177 122.635 122.820 -0.013 0.000 1.940 220 A HA 0.135 4.455 4.320 0.000 0.000 0.219 220 A C 2.452 180.022 177.584 -0.022 0.000 1.176 220 A CA 2.100 54.125 52.037 -0.020 0.000 0.631 220 A CB -0.879 18.101 19.000 -0.032 0.000 0.814 220 A HN 1.034 nan 8.150 nan 0.000 0.446 221 A N -0.536 122.260 122.820 -0.040 0.000 1.929 221 A HA -0.082 4.238 4.320 0.000 0.000 0.216 221 A C 1.923 179.497 177.584 -0.017 0.000 1.176 221 A CA 1.538 53.550 52.037 -0.041 0.000 0.628 221 A CB -0.342 18.615 19.000 -0.072 0.000 0.816 221 A HN 0.425 nan 8.150 nan 0.000 0.444 222 E N 0.297 120.500 120.200 0.005 0.000 2.077 222 E HA -0.129 4.221 4.350 0.000 0.000 0.193 222 E C 2.004 178.619 176.600 0.025 0.000 0.989 222 E CA 0.922 57.344 56.400 0.037 0.000 0.800 222 E CB -0.487 29.277 29.700 0.108 0.000 0.746 222 E HN 0.677 nan 8.360 nan 0.000 0.452 223 L N 0.661 121.896 121.223 0.019 0.000 2.093 223 L HA -0.163 4.177 4.340 0.000 0.000 0.208 223 L C 2.468 179.339 176.870 0.003 0.000 1.085 223 L CA 1.029 55.875 54.840 0.009 0.000 0.755 223 L CB -0.265 41.797 42.059 0.005 0.000 0.904 223 L HN 0.053 nan 8.230 nan 0.000 0.435 224 E N 0.743 120.942 120.200 -0.002 0.000 2.204 224 E HA -0.192 4.158 4.350 0.000 0.000 0.194 224 E C 1.978 178.576 176.600 -0.003 0.000 0.989 224 E CA 1.187 57.584 56.400 -0.005 0.000 0.824 224 E CB 0.042 29.735 29.700 -0.010 0.000 0.756 224 E HN 0.287 nan 8.360 nan 0.000 0.477 225 K N 0.057 120.456 120.400 -0.001 0.000 2.211 225 K HA -0.091 4.229 4.320 0.000 0.000 0.203 225 K C 1.201 177.802 176.600 0.002 0.000 1.050 225 K CA 1.279 57.566 56.287 0.001 0.000 0.945 225 K CB 0.037 32.539 32.500 0.004 0.000 0.732 225 K HN 0.211 nan 8.250 nan 0.000 0.451 226 E N -0.364 119.838 120.200 0.003 0.000 2.444 226 E HA 0.075 4.426 4.350 0.000 0.000 0.191 226 E C 0.451 177.051 176.600 0.001 0.000 1.041 226 E CA 0.056 56.458 56.400 0.002 0.000 0.883 226 E CB 0.725 30.427 29.700 0.003 0.000 1.024 226 E HN 0.419 nan 8.360 nan 0.000 0.470 227 G N 1.843 110.643 108.800 -0.000 0.000 2.155 227 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 227 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 227 G C 0.194 175.094 174.900 -0.000 0.000 0.983 227 G CA 0.030 45.129 45.100 -0.001 0.000 0.676 227 G HN 0.285 nan 8.290 nan 0.000 0.528 228 I N 1.669 122.239 120.570 0.000 0.000 2.297 228 I HA 0.379 4.550 4.170 0.000 0.000 0.291 228 I C 0.726 176.842 176.117 -0.002 0.000 1.033 228 I CA -0.262 61.038 61.300 0.000 0.000 1.253 228 I CB 1.760 39.761 38.000 0.002 0.000 1.396 228 I HN 0.117 nan 8.210 nan 0.000 0.476 229 S N 6.325 122.023 115.700 -0.002 0.000 2.409 229 S HA 0.610 5.081 4.470 0.000 0.000 0.308 229 S C 0.015 174.612 174.600 -0.005 0.000 1.080 229 S CA -0.641 57.556 58.200 -0.004 0.000 1.081 229 S CB 0.114 63.312 63.200 -0.004 0.000 1.009 229 S HN 0.646 nan 8.310 nan 0.000 0.502 230 A N 4.117 126.933 122.820 -0.007 0.000 2.309 230 A HA 0.546 4.866 4.320 0.000 0.000 0.298 230 A C -0.036 177.542 177.584 -0.009 0.000 1.165 230 A CA -0.699 51.333 52.037 -0.008 0.000 0.821 230 A CB 0.509 19.503 19.000 -0.010 0.000 1.102 230 A HN 0.853 nan 8.150 nan 0.000 0.500 231 E N 2.278 122.473 120.200 -0.007 0.000 2.109 231 E HA 0.461 4.811 4.350 0.000 0.000 0.278 231 E C -1.269 175.328 176.600 -0.005 0.000 0.954 231 E CA -0.420 55.976 56.400 -0.006 0.000 0.779 231 E CB 0.940 30.639 29.700 -0.003 0.000 1.093 231 E HN 0.375 nan 8.360 nan 0.000 0.401 232 V N 5.713 125.623 119.914 -0.006 0.000 2.385 232 V HA 0.172 4.292 4.120 0.000 0.000 0.269 232 V C -0.176 175.923 176.094 0.007 0.000 1.043 232 V CA -0.683 61.614 62.300 -0.004 0.000 0.906 232 V CB 1.204 33.018 31.823 -0.015 0.000 0.995 232 V HN 0.503 nan 8.190 nan 0.000 0.467 233 V N 4.348 124.271 119.914 0.015 0.000 2.350 233 V HA 0.288 4.408 4.120 0.000 0.000 0.276 233 V C 0.003 176.123 176.094 0.043 0.000 1.028 233 V CA -0.499 61.817 62.300 0.027 0.000 0.860 233 V CB 1.620 33.459 31.823 0.026 0.000 0.990 233 V HN 0.878 nan 8.190 nan 0.000 0.453 234 D N 4.187 124.617 120.400 0.050 0.000 2.313 234 D HA 0.262 4.902 4.640 0.000 0.000 0.239 234 D C 0.951 177.296 176.300 0.075 0.000 1.142 234 D CA -0.124 53.919 54.000 0.072 0.000 0.847 234 D CB 1.447 42.291 40.800 0.072 0.000 1.082 234 D HN 0.389 nan 8.370 nan 0.000 0.480 235 L N 3.967 125.247 121.223 0.094 0.000 2.046 235 L HA -0.159 4.181 4.340 0.000 0.000 0.208 235 L C 2.018 178.908 176.870 0.034 0.000 1.077 235 L CA 0.709 55.583 54.840 0.056 0.000 0.747 235 L CB -0.201 41.883 42.059 0.041 0.000 0.896 235 L HN 0.593 nan 8.230 nan 0.000 0.432 236 R N -2.269 118.261 120.500 0.050 0.000 1.706 236 R HA -0.195 4.145 4.340 0.000 0.000 0.091 236 R C 0.358 176.643 176.300 -0.026 0.000 0.932 236 R CA 1.935 58.052 56.100 0.029 0.000 1.944 236 R CB -1.881 28.450 30.300 0.051 0.000 0.506 236 R HN 0.304 nan 8.270 nan 0.000 0.707 237 T N 1.004 115.535 114.554 -0.038 0.000 2.779 237 T HA 0.416 4.766 4.350 0.000 0.000 0.280 237 T C 1.037 175.663 174.700 -0.123 0.000 0.987 237 T CA 0.013 62.069 62.100 -0.074 0.000 0.966 237 T CB 2.348 71.193 68.868 -0.038 0.000 0.933 237 T HN 0.269 nan 8.240 nan 0.000 0.442 238 V N 0.779 120.573 119.914 -0.199 0.000 3.608 238 V HA 0.384 4.504 4.120 0.000 0.000 0.269 238 V C 0.286 176.270 176.094 -0.183 0.000 1.245 238 V CA 0.243 62.376 62.300 -0.279 0.000 1.138 238 V CB -0.439 31.089 31.823 -0.493 0.000 0.841 238 V HN 0.741 nan 8.190 nan 0.000 0.451 239 Q N 1.321 121.045 119.800 -0.126 0.000 2.643 239 Q HA 0.470 4.810 4.340 0.000 0.000 0.225 239 Q C -3.261 172.705 176.000 -0.055 0.000 0.786 239 Q CA -0.796 54.957 55.803 -0.083 0.000 0.953 239 Q CB 2.741 31.431 28.738 -0.081 0.000 1.517 239 Q HN 0.326 nan 8.270 nan 0.000 0.457 240 P HA 0.381 nan 4.420 nan 0.000 0.285 240 P C -0.639 176.637 177.300 -0.040 0.000 1.280 240 P CA -0.595 62.483 63.100 -0.037 0.000 0.862 240 P CB 1.397 33.084 31.700 -0.021 0.000 1.153 241 L N 1.051 122.251 121.223 -0.038 0.000 2.397 241 L HA 0.170 4.510 4.340 0.000 0.000 0.271 241 L C 1.013 177.873 176.870 -0.017 0.000 1.148 241 L CA -0.148 54.672 54.840 -0.033 0.000 0.825 241 L CB -0.020 42.020 42.059 -0.031 0.000 1.117 241 L HN 0.335 nan 8.230 nan 0.000 0.456 242 D N 3.047 123.440 120.400 -0.010 0.000 2.498 242 D HA 0.052 4.692 4.640 0.000 0.000 0.229 242 D C 1.176 177.477 176.300 0.001 0.000 1.188 242 D CA -0.189 53.811 54.000 -0.000 0.000 1.028 242 D CB 0.477 41.281 40.800 0.008 0.000 1.087 242 D HN 0.256 nan 8.370 nan 0.000 0.510 243 I N 2.095 122.664 120.570 -0.002 0.000 2.163 243 I HA -0.235 3.935 4.170 0.000 0.000 0.243 243 I C 2.171 178.289 176.117 0.002 0.000 1.085 243 I CA 1.082 62.382 61.300 -0.001 0.000 1.347 243 I CB -0.890 37.108 38.000 -0.003 0.000 1.044 243 I HN 0.544 nan 8.210 nan 0.000 0.408 244 E N 0.584 120.786 120.200 0.004 0.000 2.070 244 E HA -0.252 4.098 4.350 0.000 0.000 0.197 244 E C 2.021 178.625 176.600 0.007 0.000 1.004 244 E CA 2.440 58.843 56.400 0.005 0.000 0.805 244 E CB 0.047 29.751 29.700 0.007 0.000 0.744 244 E HN 0.439 nan 8.360 nan 0.000 0.451 245 T N 0.798 115.357 114.554 0.009 0.000 2.857 245 T HA -0.043 4.307 4.350 0.000 0.000 0.266 245 T C 1.906 176.611 174.700 0.009 0.000 1.048 245 T CA 1.172 63.279 62.100 0.011 0.000 1.139 245 T CB -0.116 68.761 68.868 0.016 0.000 0.874 245 T HN 0.184 nan 8.240 nan 0.000 0.455 246 I N 0.753 121.328 120.570 0.008 0.000 2.202 246 I HA -0.113 4.057 4.170 0.000 0.000 0.242 246 I C 2.131 178.250 176.117 0.003 0.000 1.091 246 I CA 0.876 62.180 61.300 0.007 0.000 1.368 246 I CB -0.294 37.709 38.000 0.005 0.000 1.058 246 I HN 0.158 nan 8.210 nan 0.000 0.410 247 I N 1.024 121.595 120.570 0.001 0.000 2.252 247 I HA -0.150 4.020 4.170 0.000 0.000 0.245 247 I C 2.737 178.854 176.117 0.000 0.000 1.102 247 I CA 1.669 62.968 61.300 -0.001 0.000 1.385 247 I CB -2.103 35.896 38.000 -0.001 0.000 1.064 247 I HN 0.228 nan 8.210 nan 0.000 0.414 248 G N -0.096 108.705 108.800 0.002 0.000 2.469 248 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 248 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 248 G C 1.895 176.797 174.900 0.002 0.000 1.150 248 G CA 1.279 46.380 45.100 0.003 0.000 0.763 248 G HN 0.426 nan 8.290 nan 0.000 0.561 249 S N -0.606 115.096 115.700 0.003 0.000 2.368 249 S HA -0.073 4.397 4.470 0.000 0.000 0.224 249 S C 2.485 177.084 174.600 -0.001 0.000 1.029 249 S CA 1.429 59.630 58.200 0.002 0.000 0.988 249 S CB -0.238 62.964 63.200 0.004 0.000 0.838 249 S HN 0.120 nan 8.310 nan 0.000 0.462 250 V N 1.703 121.616 119.914 -0.002 0.000 2.453 250 V HA -0.081 4.039 4.120 0.000 0.000 0.247 250 V C 2.387 178.478 176.094 -0.005 0.000 1.048 250 V CA 1.837 64.133 62.300 -0.006 0.000 1.049 250 V CB -0.675 31.142 31.823 -0.009 0.000 0.672 250 V HN 0.521 nan 8.190 nan 0.000 0.457 251 E N -0.037 120.161 120.200 -0.003 0.000 2.110 251 E HA -0.267 4.084 4.350 0.000 0.000 0.193 251 E C 2.248 178.848 176.600 -0.001 0.000 0.988 251 E CA 1.336 57.734 56.400 -0.002 0.000 0.804 251 E CB -0.102 29.597 29.700 -0.001 0.000 0.745 251 E HN 0.522 nan 8.360 nan 0.000 0.458 252 K N 0.391 120.791 120.400 -0.001 0.000 2.001 252 K HA -0.133 4.187 4.320 0.000 0.000 0.208 252 K C 2.345 178.945 176.600 -0.000 0.000 1.048 252 K CA 1.882 58.169 56.287 0.000 0.000 0.932 252 K CB -0.036 32.464 32.500 0.000 0.000 0.715 252 K HN 0.177 nan 8.250 nan 0.000 0.437 253 T N -3.805 110.749 114.554 -0.001 0.000 3.009 253 T HA 0.166 4.516 4.350 0.000 0.000 0.258 253 T C 1.511 176.210 174.700 -0.001 0.000 1.063 253 T CA 0.945 63.044 62.100 -0.001 0.000 1.139 253 T CB 0.154 69.020 68.868 -0.003 0.000 0.890 253 T HN 0.446 nan 8.240 nan 0.000 0.471 254 G N 1.457 110.255 108.800 -0.004 0.000 2.199 254 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 254 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 254 G C 0.170 175.063 174.900 -0.011 0.000 0.982 254 G CA 0.132 45.229 45.100 -0.004 0.000 0.632 254 G HN 0.797 nan 8.290 nan 0.000 0.529 255 R N -0.370 120.122 120.500 -0.013 0.000 2.740 255 R HA 0.796 5.136 4.340 0.000 0.000 0.273 255 R C -0.594 175.691 176.300 -0.025 0.000 0.998 255 R CA -0.070 56.015 56.100 -0.024 0.000 0.900 255 R CB 2.203 32.495 30.300 -0.013 0.000 1.223 255 R HN 1.016 nan 8.270 nan 0.000 0.466 256 A N 2.306 125.104 122.820 -0.037 0.000 2.566 256 A HA 0.676 4.996 4.320 0.000 0.000 0.297 256 A C -1.135 176.427 177.584 -0.036 0.000 1.059 256 A CA -0.769 51.250 52.037 -0.030 0.000 0.691 256 A CB 1.161 20.146 19.000 -0.026 0.000 1.282 256 A HN 0.751 nan 8.150 nan 0.000 0.401 257 I N -0.931 119.623 120.570 -0.025 0.000 2.785 257 I HA 0.921 5.091 4.170 0.000 0.000 0.302 257 I C -1.245 174.865 176.117 -0.012 0.000 1.069 257 I CA -1.270 60.015 61.300 -0.026 0.000 1.045 257 I CB 2.292 40.275 38.000 -0.029 0.000 1.236 257 I HN 0.286 nan 8.210 nan 0.000 0.429 258 V N 4.634 124.542 119.914 -0.009 0.000 2.487 258 V HA 0.517 4.637 4.120 0.000 0.000 0.298 258 V C -0.196 175.897 176.094 -0.001 0.000 1.028 258 V CA -0.639 61.668 62.300 0.012 0.000 0.860 258 V CB 1.683 33.524 31.823 0.031 0.000 0.991 258 V HN 0.581 nan 8.190 nan 0.000 0.427 259 V N 5.638 125.547 119.914 -0.009 0.000 2.448 259 V HA 0.649 4.770 4.120 0.000 0.000 0.295 259 V C -0.267 175.743 176.094 -0.140 0.000 1.025 259 V CA -0.433 61.831 62.300 -0.060 0.000 0.859 259 V CB 1.463 33.246 31.823 -0.066 0.000 0.988 259 V HN 1.063 nan 8.190 nan 0.000 0.431 260 Q N 2.225 121.940 119.800 -0.142 0.000 2.456 260 Q HA 0.553 4.893 4.340 0.000 0.000 0.284 260 Q C 0.143 176.070 176.000 -0.123 0.000 1.061 260 Q CA -0.760 54.899 55.803 -0.239 0.000 0.799 260 Q CB 2.589 31.280 28.738 -0.078 0.000 1.445 260 Q HN 0.543 nan 8.270 nan 0.000 0.411 261 E N 0.854 121.005 120.200 -0.081 0.000 2.170 261 E HA 0.108 4.458 4.350 0.000 0.000 0.191 261 E C 0.173 176.850 176.600 0.129 0.000 0.981 261 E CA 0.599 57.035 56.400 0.059 0.000 0.830 261 E CB 0.213 30.018 29.700 0.175 0.000 0.775 261 E HN 0.681 nan 8.360 nan 0.000 0.470 262 A N 1.264 124.172 122.820 0.146 0.000 2.507 262 A HA 0.016 4.336 4.320 0.000 0.000 0.235 262 A C -0.108 177.538 177.584 0.103 0.000 1.070 262 A CA -0.213 51.939 52.037 0.192 0.000 0.768 262 A CB 0.195 19.308 19.000 0.189 0.000 1.011 262 A HN 0.196 nan 8.150 nan 0.000 0.502 263 Q N -0.072 119.819 119.800 0.151 0.000 2.369 263 Q HA 0.056 4.396 4.340 0.000 0.000 0.295 263 Q C 1.475 177.491 176.000 0.027 0.000 1.075 263 Q CA 0.755 56.593 55.803 0.060 0.000 0.941 263 Q CB 0.283 29.117 28.738 0.160 0.000 1.260 263 Q HN 0.752 nan 8.270 nan 0.000 0.417 264 R N 1.669 122.155 120.500 -0.024 0.000 2.139 264 R HA -0.258 4.082 4.340 0.000 0.000 0.243 264 R C 1.490 177.800 176.300 0.016 0.000 1.145 264 R CA 2.078 58.168 56.100 -0.016 0.000 0.976 264 R CB 0.072 30.348 30.300 -0.040 0.000 0.866 264 R HN 0.843 nan 8.270 nan 0.000 0.449 265 Q N -0.951 118.867 119.800 0.031 0.000 2.444 265 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 265 Q C 0.256 176.287 176.000 0.052 0.000 0.948 265 Q CA 0.409 56.235 55.803 0.038 0.000 0.946 265 Q CB 0.498 29.261 28.738 0.041 0.000 1.027 265 Q HN 0.284 nan 8.270 nan 0.000 0.513 266 A N 0.267 123.128 122.820 0.068 0.000 2.793 266 A HA 0.814 5.134 4.320 0.000 0.000 0.236 266 A C 0.590 178.228 177.584 0.091 0.000 1.242 266 A CA -0.048 52.040 52.037 0.085 0.000 0.885 266 A CB 0.196 19.264 19.000 0.114 0.000 1.436 266 A HN 0.504 nan 8.150 nan 0.000 0.483 267 G N -1.323 107.543 108.800 0.110 0.000 2.601 267 G HA2 0.020 3.980 3.960 0.000 0.000 0.252 267 G HA3 0.020 3.980 3.960 0.000 0.000 0.252 267 G C 0.201 175.156 174.900 0.093 0.000 1.294 267 G CA 1.186 46.374 45.100 0.146 0.000 0.912 267 G HN 2.182 nan 8.290 nan 0.000 0.574 268 I N -3.298 117.340 120.570 0.112 0.000 4.225 268 I HA 0.740 4.910 4.170 0.000 0.000 0.327 268 I C 2.096 178.246 176.117 0.055 0.000 1.422 268 I CA 1.162 62.475 61.300 0.022 0.000 1.150 268 I CB 0.168 38.099 38.000 -0.116 0.000 1.192 268 I HN 1.091 nan 8.210 nan 0.000 0.440 269 A N 1.653 124.537 122.820 0.106 0.000 1.933 269 A HA 0.063 4.383 4.320 0.000 0.000 0.218 269 A C 2.542 180.149 177.584 0.037 0.000 1.175 269 A CA 1.981 54.068 52.037 0.083 0.000 0.628 269 A CB -0.898 18.146 19.000 0.074 0.000 0.814 269 A HN 0.590 nan 8.150 nan 0.000 0.444 270 A N 0.373 123.209 122.820 0.027 0.000 1.940 270 A HA -0.222 4.098 4.320 0.000 0.000 0.219 270 A C 1.936 179.522 177.584 0.004 0.000 1.176 270 A CA 1.788 53.831 52.037 0.011 0.000 0.631 270 A CB -0.655 18.351 19.000 0.010 0.000 0.814 270 A HN 0.567 nan 8.150 nan 0.000 0.446 271 N N 0.243 118.945 118.700 0.003 0.000 2.104 271 N HA -0.138 4.602 4.740 0.000 0.000 0.190 271 N C 1.761 177.267 175.510 -0.006 0.000 1.024 271 N CA 1.760 54.806 53.050 -0.006 0.000 0.853 271 N CB -0.606 37.871 38.487 -0.017 0.000 1.008 271 N HN 0.303 nan 8.380 nan 0.000 0.424 272 V N 1.002 120.917 119.914 0.001 0.000 2.307 272 V HA -0.156 3.964 4.120 0.000 0.000 0.245 272 V C 2.535 178.628 176.094 -0.002 0.000 1.045 272 V CA 1.104 63.406 62.300 0.003 0.000 1.024 272 V CB -0.616 31.218 31.823 0.019 0.000 0.651 272 V HN 0.035 nan 8.190 nan 0.000 0.449 273 V N 0.574 120.487 119.914 -0.002 0.000 2.233 273 V HA -0.319 3.801 4.120 0.000 0.000 0.247 273 V C 2.804 178.889 176.094 -0.015 0.000 1.050 273 V CA 2.284 64.576 62.300 -0.012 0.000 1.010 273 V CB -1.368 30.446 31.823 -0.015 0.000 0.637 273 V HN 0.559 nan 8.190 nan 0.000 0.444 274 A N -0.411 122.402 122.820 -0.011 0.000 1.903 274 A HA -0.285 4.035 4.320 0.000 0.000 0.219 274 A C 2.183 179.760 177.584 -0.011 0.000 1.191 274 A CA 2.096 54.127 52.037 -0.011 0.000 0.638 274 A CB -0.559 18.436 19.000 -0.008 0.000 0.823 274 A HN 0.574 nan 8.150 nan 0.000 0.451 275 E N -0.276 119.918 120.200 -0.010 0.000 2.110 275 E HA -0.161 4.189 4.350 0.000 0.000 0.193 275 E C 2.007 178.601 176.600 -0.010 0.000 0.988 275 E CA 1.210 57.605 56.400 -0.009 0.000 0.804 275 E CB -0.394 29.300 29.700 -0.009 0.000 0.745 275 E HN 0.771 nan 8.360 nan 0.000 0.458 276 I N 1.398 121.961 120.570 -0.012 0.000 2.133 276 I HA -0.289 3.881 4.170 0.000 0.000 0.238 276 I C 2.407 178.514 176.117 -0.017 0.000 1.074 276 I CA 1.318 62.609 61.300 -0.014 0.000 1.342 276 I CB -0.474 37.516 38.000 -0.018 0.000 1.053 276 I HN 0.098 nan 8.210 nan 0.000 0.404 277 N N 1.114 119.802 118.700 -0.020 0.000 2.111 277 N HA -0.337 4.403 4.740 0.000 0.000 0.197 277 N C 1.769 177.271 175.510 -0.014 0.000 1.011 277 N CA 2.242 55.281 53.050 -0.020 0.000 0.880 277 N CB -0.174 38.301 38.487 -0.021 0.000 1.031 277 N HN 0.391 nan 8.380 nan 0.000 0.444 278 E N -0.962 119.231 120.200 -0.011 0.000 2.112 278 E HA -0.013 4.337 4.350 0.000 0.000 0.190 278 E C 1.617 178.213 176.600 -0.007 0.000 0.979 278 E CA 0.679 57.074 56.400 -0.008 0.000 0.814 278 E CB 0.155 29.851 29.700 -0.007 0.000 0.762 278 E HN 0.449 nan 8.360 nan 0.000 0.460 279 R N -1.472 119.023 120.500 -0.007 0.000 2.373 279 R HA 0.304 4.644 4.340 0.000 0.000 0.221 279 R C 0.597 176.893 176.300 -0.006 0.000 0.893 279 R CA 0.610 56.707 56.100 -0.005 0.000 1.049 279 R CB 1.260 31.557 30.300 -0.005 0.000 1.119 279 R HN -0.031 nan 8.270 nan 0.000 0.535 280 A N 0.134 122.949 122.820 -0.008 0.000 2.538 280 A HA 0.232 4.552 4.320 0.000 0.000 0.276 280 A C 0.955 178.532 177.584 -0.011 0.000 0.908 280 A CA -0.435 51.597 52.037 -0.008 0.000 1.042 280 A CB -0.085 18.910 19.000 -0.008 0.000 1.218 280 A HN 0.181 nan 8.150 nan 0.000 0.517 281 I N -0.064 120.499 120.570 -0.012 0.000 2.335 281 I HA -0.242 3.929 4.170 0.000 0.000 0.251 281 I C 1.793 177.904 176.117 -0.010 0.000 1.129 281 I CA 1.428 62.719 61.300 -0.015 0.000 1.402 281 I CB 0.136 38.127 38.000 -0.014 0.000 1.069 281 I HN 0.471 nan 8.210 nan 0.000 0.424 282 L N -0.394 120.826 121.223 -0.006 0.000 2.456 282 L HA -0.146 4.194 4.340 0.000 0.000 0.224 282 L C 2.159 179.029 176.870 -0.001 0.000 1.148 282 L CA 0.675 55.514 54.840 -0.001 0.000 0.825 282 L CB -0.401 41.658 42.059 0.000 0.000 0.937 282 L HN 0.156 nan 8.230 nan 0.000 0.450 283 S N -0.626 115.072 115.700 -0.004 0.000 2.524 283 S HA 0.194 4.664 4.470 0.000 0.000 0.216 283 S C 0.829 175.426 174.600 -0.006 0.000 0.987 283 S CA -0.140 58.058 58.200 -0.004 0.000 0.909 283 S CB 0.122 63.319 63.200 -0.005 0.000 0.781 283 S HN 0.178 nan 8.310 nan 0.000 0.521 284 L N 2.681 123.897 121.223 -0.013 0.000 2.361 284 L HA 0.179 4.519 4.340 0.000 0.000 0.278 284 L C 1.209 178.073 176.870 -0.010 0.000 1.113 284 L CA -0.239 54.587 54.840 -0.024 0.000 0.849 284 L CB 0.597 42.629 42.059 -0.046 0.000 1.155 284 L HN 0.127 nan 8.230 nan 0.000 0.452 285 E N 2.748 122.947 120.200 -0.002 0.000 2.385 285 E HA 0.171 4.521 4.350 0.000 0.000 0.194 285 E C 0.273 176.903 176.600 0.050 0.000 1.013 285 E CA 0.245 56.665 56.400 0.034 0.000 0.866 285 E CB 0.683 30.408 29.700 0.041 0.000 0.832 285 E HN 0.670 nan 8.360 nan 0.000 0.500 286 A N 1.582 124.364 122.820 -0.064 0.000 2.610 286 A HA 0.536 4.856 4.320 0.000 0.000 0.291 286 A C -2.757 174.601 177.584 -0.376 0.000 1.086 286 A CA -1.306 50.558 52.037 -0.288 0.000 0.677 286 A CB 1.283 20.169 19.000 -0.190 0.000 1.278 286 A HN -0.178 nan 8.150 nan 0.000 0.414 287 P HA 0.367 nan 4.420 nan 0.000 0.274 287 P C -0.513 176.639 177.300 -0.246 0.000 1.237 287 P CA -0.092 62.778 63.100 -0.384 0.000 0.793 287 P CB 0.688 32.117 31.700 -0.451 0.000 0.977 288 V N 2.846 122.668 119.914 -0.153 0.000 2.408 288 V HA 0.173 4.293 4.120 0.000 0.000 0.267 288 V C 0.787 176.828 176.094 -0.089 0.000 1.047 288 V CA -0.110 62.130 62.300 -0.100 0.000 0.937 288 V CB -0.016 31.768 31.823 -0.065 0.000 0.999 288 V HN 0.350 nan 8.190 nan 0.000 0.472 289 L N 5.541 126.717 121.223 -0.078 0.000 2.332 289 L HA 0.701 5.041 4.340 0.000 0.000 0.269 289 L C 0.112 176.956 176.870 -0.043 0.000 1.016 289 L CA -0.919 53.884 54.840 -0.062 0.000 0.809 289 L CB 1.834 43.857 42.059 -0.061 0.000 1.280 289 L HN 0.524 nan 8.230 nan 0.000 0.447 290 R N 0.330 120.806 120.500 -0.039 0.000 2.561 290 R HA 0.571 4.911 4.340 0.000 0.000 0.297 290 R C -1.365 174.907 176.300 -0.046 0.000 0.969 290 R CA -0.721 55.359 56.100 -0.033 0.000 0.879 290 R CB 2.459 32.745 30.300 -0.023 0.000 1.178 290 R HN 0.253 nan 8.270 nan 0.000 0.445 291 V N 2.311 122.194 119.914 -0.050 0.000 2.407 291 V HA 0.800 4.920 4.120 0.000 0.000 0.278 291 V C -0.099 175.948 176.094 -0.079 0.000 1.037 291 V CA -0.311 61.947 62.300 -0.070 0.000 0.900 291 V CB 1.231 33.011 31.823 -0.070 0.000 0.983 291 V HN 0.982 nan 8.190 nan 0.000 0.459 292 A N 3.927 126.681 122.820 -0.109 0.000 2.608 292 A HA 0.886 5.206 4.320 0.000 0.000 0.292 292 A C -0.367 177.081 177.584 -0.226 0.000 1.066 292 A CA -0.157 51.806 52.037 -0.124 0.000 0.676 292 A CB 1.099 20.052 19.000 -0.078 0.000 1.277 292 A HN 1.417 nan 8.150 nan 0.000 0.413 293 A N 1.204 123.833 122.820 -0.318 0.000 2.406 293 A HA 0.666 4.986 4.320 0.000 0.000 0.243 293 A C -2.396 174.836 177.584 -0.587 0.000 1.082 293 A CA -1.006 50.609 52.037 -0.703 0.000 0.786 293 A CB -0.757 17.578 19.000 -1.108 0.000 1.029 293 A HN 0.520 nan 8.150 nan 0.000 0.495 294 P HA 0.044 nan 4.420 nan 0.000 0.268 294 P C -0.653 176.578 177.300 -0.113 0.000 1.208 294 P CA 0.077 62.956 63.100 -0.368 0.000 0.777 294 P CB 0.331 31.816 31.700 -0.357 0.000 0.875 295 D N 0.880 121.280 120.400 -0.000 0.000 2.934 295 D HA 0.058 4.698 4.640 0.000 0.000 0.237 295 D C 0.601 176.992 176.300 0.151 0.000 1.158 295 D CA 0.517 54.566 54.000 0.080 0.000 0.971 295 D CB -0.596 40.231 40.800 0.045 0.000 1.123 295 D HN 0.350 nan 8.370 nan 0.000 0.467 296 T N -3.843 110.881 114.554 0.283 0.000 2.926 296 T HA 0.462 4.812 4.350 0.000 0.000 0.289 296 T C 0.421 175.274 174.700 0.256 0.000 1.054 296 T CA -0.815 61.445 62.100 0.267 0.000 1.015 296 T CB 1.546 70.609 68.868 0.324 0.000 1.167 296 T HN -0.164 nan 8.240 nan 0.000 0.526 297 V N 1.812 121.785 119.914 0.098 0.000 3.061 297 V HA 0.044 4.164 4.120 0.000 0.000 0.306 297 V C 0.448 176.442 176.094 -0.168 0.000 1.118 297 V CA -0.296 62.008 62.300 0.007 0.000 1.231 297 V CB -0.566 31.216 31.823 -0.068 0.000 0.956 297 V HN 0.859 nan 8.190 nan 0.000 0.499 298 Y N 6.607 126.725 120.300 -0.303 0.000 2.811 298 Y HA 0.113 4.663 4.550 0.000 0.000 0.334 298 Y C -1.533 173.880 175.900 -0.810 0.000 1.247 298 Y CA -1.363 56.352 58.100 -0.642 0.000 1.526 298 Y CB 0.345 38.597 38.460 -0.347 0.000 1.284 298 Y HN 0.486 nan 8.280 nan 0.000 0.586 299 P HA 0.017 nan 4.420 nan 0.000 0.271 299 P C -0.852 176.128 177.300 -0.534 0.000 1.218 299 P CA -0.022 62.447 63.100 -1.051 0.000 0.780 299 P CB 0.383 31.375 31.700 -1.181 0.000 0.901 300 F N 1.073 120.859 119.950 -0.274 0.000 2.623 300 F HA -0.054 4.473 4.527 0.000 0.000 0.386 300 F C 2.133 177.819 175.800 -0.191 0.000 1.068 300 F CA 0.751 58.656 58.000 -0.159 0.000 1.265 300 F CB -0.438 38.495 39.000 -0.112 0.000 1.026 300 F HN 0.448 nan 8.300 nan 0.000 0.568 301 A N 3.122 125.952 122.820 0.016 0.000 1.896 301 A HA -0.308 4.012 4.320 0.000 0.000 0.220 301 A C 2.091 179.465 177.584 -0.350 0.000 1.206 301 A CA 2.140 54.070 52.037 -0.178 0.000 0.647 301 A CB -0.765 18.189 19.000 -0.076 0.000 0.828 301 A HN 0.870 nan 8.150 nan 0.000 0.455 302 Q N -1.304 118.456 119.800 -0.066 0.000 2.234 302 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 302 Q C 2.067 178.076 176.000 0.015 0.000 0.980 302 Q CA 1.141 56.972 55.803 0.045 0.000 0.869 302 Q CB -0.311 28.480 28.738 0.089 0.000 0.912 302 Q HN 0.724 nan 8.270 nan 0.000 0.436 303 A N 0.373 123.175 122.820 -0.030 0.000 2.251 303 A HA -0.054 4.266 4.320 0.000 0.000 0.209 303 A C 1.483 179.053 177.584 -0.024 0.000 1.187 303 A CA 0.114 52.146 52.037 -0.008 0.000 0.823 303 A CB -0.037 18.965 19.000 0.002 0.000 0.846 303 A HN 0.276 nan 8.150 nan 0.000 0.486 304 E N 0.529 120.663 120.200 -0.110 0.000 2.085 304 E HA -0.211 4.139 4.350 0.000 0.000 0.194 304 E C 2.344 179.002 176.600 0.097 0.000 0.994 304 E CA 1.725 58.089 56.400 -0.060 0.000 0.801 304 E CB -0.117 29.517 29.700 -0.110 0.000 0.743 304 E HN 0.811 nan 8.360 nan 0.000 0.453 305 S N 0.595 116.362 115.700 0.112 0.000 2.383 305 S HA -0.136 4.334 4.470 0.000 0.000 0.227 305 S C 2.280 176.945 174.600 0.107 0.000 1.026 305 S CA 1.331 59.608 58.200 0.128 0.000 0.981 305 S CB -0.611 62.670 63.200 0.134 0.000 0.818 305 S HN 0.243 nan 8.310 nan 0.000 0.472 306 V N -3.219 116.761 119.914 0.109 0.000 2.951 306 V HA 0.215 4.335 4.120 0.000 0.000 0.255 306 V C 1.926 178.090 176.094 0.116 0.000 1.088 306 V CA 0.762 63.116 62.300 0.091 0.000 1.109 306 V CB -1.157 30.715 31.823 0.082 0.000 0.724 306 V HN 0.647 nan 8.190 nan 0.000 0.471 307 W N 0.713 121.979 121.300 -0.056 0.000 2.580 307 W HA 0.409 5.069 4.660 0.000 0.000 0.287 307 W C 0.866 177.338 176.519 -0.079 0.000 1.175 307 W CA -0.122 57.173 57.345 -0.084 0.000 1.409 307 W CB 0.213 29.586 29.460 -0.145 0.000 1.101 307 W HN 0.087 nan 8.180 nan 0.000 0.558 308 L N 3.234 124.626 121.223 0.281 0.000 2.499 308 L HA 0.093 4.433 4.340 0.000 0.000 0.273 308 L C -1.873 174.998 176.870 0.001 0.000 1.195 308 L CA -1.575 53.366 54.840 0.168 0.000 0.882 308 L CB -0.144 42.054 42.059 0.232 0.000 1.133 308 L HN -0.222 nan 8.230 nan 0.000 0.483 309 P HA 0.077 nan 4.420 nan 0.000 0.267 309 P C -1.298 175.993 177.300 -0.014 0.000 1.205 309 P CA -0.173 62.881 63.100 -0.076 0.000 0.765 309 P CB 0.603 32.244 31.700 -0.098 0.000 0.828 310 N N 1.162 119.846 118.700 -0.027 0.000 3.038 310 N HA 0.308 5.048 4.740 0.000 0.000 0.307 310 N C 0.556 176.065 175.510 -0.001 0.000 1.441 310 N CA -0.938 52.133 53.050 0.035 0.000 0.772 310 N CB 0.003 38.540 38.487 0.083 0.000 1.651 310 N HN 0.223 nan 8.380 nan 0.000 0.593 311 F N -0.676 119.235 119.950 -0.064 0.000 2.250 311 F HA 0.144 4.671 4.527 -0.000 0.000 0.301 311 F C 1.388 177.150 175.800 -0.064 0.000 1.077 311 F CA 0.937 58.887 58.000 -0.084 0.000 1.348 311 F CB -0.464 38.467 39.000 -0.114 0.000 1.040 311 F HN 0.352 nan 8.300 nan 0.000 0.509 312 K N 0.708 120.554 120.400 -0.923 0.000 2.025 312 K HA -0.140 4.180 4.320 0.000 0.000 0.207 312 K C 1.767 178.184 176.600 -0.305 0.000 1.049 312 K CA 1.565 57.443 56.287 -0.681 0.000 0.933 312 K CB -0.479 31.610 32.500 -0.686 0.000 0.714 312 K HN 0.311 nan 8.250 nan 0.000 0.438 313 D N 0.868 121.129 120.400 -0.230 0.000 2.133 313 D HA -0.159 4.481 4.640 0.000 0.000 0.195 313 D C 2.049 178.283 176.300 -0.110 0.000 0.997 313 D CA 1.259 55.172 54.000 -0.145 0.000 0.840 313 D CB -0.314 40.410 40.800 -0.126 0.000 0.947 313 D HN -0.020 nan 8.370 nan 0.000 0.452 314 V N 1.519 121.377 119.914 -0.094 0.000 2.343 314 V HA -0.225 3.895 4.120 0.000 0.000 0.247 314 V C 2.611 178.675 176.094 -0.050 0.000 1.051 314 V CA 1.137 63.404 62.300 -0.055 0.000 1.036 314 V CB -0.443 31.366 31.823 -0.023 0.000 0.654 314 V HN 0.152 nan 8.190 nan 0.000 0.451 315 I N 0.082 120.613 120.570 -0.065 0.000 2.163 315 I HA -0.290 3.880 4.170 0.000 0.000 0.243 315 I C 2.642 178.727 176.117 -0.053 0.000 1.085 315 I CA 2.153 63.423 61.300 -0.049 0.000 1.347 315 I CB -0.380 37.582 38.000 -0.062 0.000 1.044 315 I HN 0.418 nan 8.210 nan 0.000 0.408 316 E N 0.573 120.727 120.200 -0.076 0.000 2.038 316 E HA -0.230 4.121 4.350 0.000 0.000 0.195 316 E C 2.065 178.640 176.600 -0.041 0.000 1.000 316 E CA 2.103 58.466 56.400 -0.061 0.000 0.803 316 E CB 0.020 29.673 29.700 -0.078 0.000 0.750 316 E HN 0.390 nan 8.360 nan 0.000 0.448 317 T N 0.514 115.041 114.554 -0.046 0.000 2.867 317 T HA -0.046 4.304 4.350 0.000 0.000 0.268 317 T C 1.792 176.479 174.700 -0.022 0.000 1.057 317 T CA 0.961 63.041 62.100 -0.034 0.000 1.136 317 T CB -0.222 68.620 68.868 -0.043 0.000 0.874 317 T HN 0.342 nan 8.240 nan 0.000 0.466 318 A N 1.993 124.799 122.820 -0.023 0.000 1.902 318 A HA -0.149 4.171 4.320 0.000 0.000 0.217 318 A C 2.262 179.844 177.584 -0.003 0.000 1.181 318 A CA 1.629 53.658 52.037 -0.014 0.000 0.623 318 A CB -0.419 18.573 19.000 -0.014 0.000 0.818 318 A HN 0.452 nan 8.150 nan 0.000 0.443 319 K N -0.425 119.972 120.400 -0.004 0.000 2.057 319 K HA -0.121 4.199 4.320 0.000 0.000 0.206 319 K C 2.183 178.795 176.600 0.020 0.000 1.050 319 K CA 1.445 57.735 56.287 0.005 0.000 0.935 319 K CB -0.160 32.337 32.500 -0.004 0.000 0.715 319 K HN 0.446 nan 8.250 nan 0.000 0.439 320 K N 0.918 121.330 120.400 0.019 0.000 2.089 320 K HA -0.198 4.122 4.320 0.000 0.000 0.210 320 K C 1.918 178.570 176.600 0.086 0.000 1.048 320 K CA 1.592 57.906 56.287 0.046 0.000 0.926 320 K CB -0.043 32.476 32.500 0.031 0.000 0.714 320 K HN -0.038 nan 8.250 nan 0.000 0.448 321 V N 1.029 120.972 119.914 0.049 0.000 2.379 321 V HA -0.253 3.867 4.120 0.000 0.000 0.245 321 V C 2.379 178.520 176.094 0.078 0.000 1.044 321 V CA 1.339 63.667 62.300 0.046 0.000 1.036 321 V CB -0.319 31.497 31.823 -0.012 0.000 0.664 321 V HN 0.371 nan 8.190 nan 0.000 0.453 322 M N 0.265 119.897 119.600 0.053 0.000 2.117 322 M HA -0.106 4.374 4.480 0.000 0.000 0.262 322 M C 1.599 177.939 176.300 0.067 0.000 1.065 322 M CA 1.500 56.830 55.300 0.049 0.000 1.114 322 M CB -1.350 31.266 32.600 0.027 0.000 1.361 322 M HN 0.388 nan 8.290 nan 0.000 0.408 323 N N -0.323 118.419 118.700 0.070 0.000 2.314 323 N HA 0.044 4.784 4.740 0.000 0.000 0.200 323 N C 0.291 175.845 175.510 0.073 0.000 1.135 323 N CA -0.090 52.992 53.050 0.053 0.000 0.835 323 N CB 0.075 38.577 38.487 0.025 0.000 0.989 323 N HN 0.177 nan 8.380 nan 0.000 0.478 324 F N 0.000 119.943 119.950 -0.011 0.000 2.286 324 F HA 0.000 4.527 4.527 0.000 0.000 0.279 324 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 324 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574