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 1pjq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDHLPIFCQL RDRDCLIVGG GDVAERKARL LLEAGARLTV NALTFIPQFT DATA SEQUENCE VWANEGMLTL VEGPFDETLL DSCWLAIAAT DDDTVNQRVS DAAESRRIFC DATA SEQUENCE NVVDAPKAAS FIMPSIIDRS PLMVAVSXGG TSPVLARLLR EKLESLLPQH DATA SEQUENCE LGQVARYAGQ LRARVKKQFA TMGERRRFWE KFFVNDRLAQ SLANADEKAV DATA SEQUENCE NATTERLFSE PLDHRGEVVL VGAGPGDAGL LTLKGLQQIQ QADIVVYDRL DATA SEQUENCE VSDDIMNLVR RDADRVFVGK RAXXHCVPQE EINQILLREA QKGKRVVRLK DATA SEQUENCE GGDPFIFGRG GEELETLCHA GIPFSVVPGI TAASGCSAYS GIPLTHRDYA DATA SEQUENCE QSVRLVTGHL KTGGELDWEN LAAEKQTLVF YMGLNQAATI QEKLIAFGMQ DATA SEQUENCE ADMPVALVEN GTSVKQRVVH GVLTQLGELA QQVESPALII VGRVVALRDK DATA SEQUENCE LNWFSNH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 1.424 121.862 120.400 0.064 0.000 2.398 2 D HA 0.234 4.874 4.640 0.000 0.000 0.210 2 D C -0.424 175.832 176.300 -0.073 0.000 1.094 2 D CA 0.531 54.543 54.000 0.020 0.000 0.839 2 D CB 0.154 40.986 40.800 0.054 0.000 0.963 2 D HN 0.644 nan 8.370 nan 0.000 0.506 3 H N -0.864 118.229 119.070 0.040 0.000 2.974 3 H HA 0.501 5.057 4.556 0.000 0.000 0.366 3 H C -1.703 173.648 175.328 0.037 0.000 1.155 3 H CA -0.845 55.231 56.048 0.047 0.000 1.186 3 H CB 2.157 31.949 29.762 0.050 0.000 1.799 3 H HN -0.056 nan 8.280 nan 0.000 0.541 4 L N 5.495 126.800 121.223 0.138 0.000 2.265 4 L HA 0.508 4.848 4.340 0.000 0.000 0.289 4 L C -2.221 174.691 176.870 0.071 0.000 1.033 4 L CA -1.413 53.476 54.840 0.082 0.000 0.814 4 L CB 0.737 42.825 42.059 0.048 0.000 1.203 4 L HN 0.501 nan 8.230 nan 0.000 0.423 5 P HA 0.364 nan 4.420 nan 0.000 0.280 5 P C -1.095 176.267 177.300 0.104 0.000 1.244 5 P CA -0.222 62.938 63.100 0.099 0.000 0.784 5 P CB 1.113 32.897 31.700 0.141 0.000 0.913 6 I N -1.492 119.149 120.570 0.118 0.000 2.769 6 I HA 0.536 4.706 4.170 0.000 0.000 0.298 6 I C -1.354 174.951 176.117 0.313 0.000 1.128 6 I CA -1.320 60.067 61.300 0.146 0.000 1.031 6 I CB 2.117 40.110 38.000 -0.011 0.000 1.235 6 I HN -0.073 nan 8.210 nan 0.000 0.423 7 F N 3.985 123.883 119.950 -0.087 0.000 2.308 7 F HA 0.478 5.005 4.527 0.000 0.000 0.370 7 F C 0.108 175.856 175.800 -0.088 0.000 1.100 7 F CA -1.237 56.713 58.000 -0.084 0.000 1.108 7 F CB 1.105 40.067 39.000 -0.064 0.000 1.293 7 F HN 0.525 nan 8.300 nan 0.000 0.478 8 C N 3.141 122.431 119.300 -0.017 0.000 2.527 8 C HA 0.320 4.780 4.460 0.000 0.000 0.396 8 C C 0.500 175.447 174.990 -0.072 0.000 1.289 8 C CA -0.884 58.100 59.018 -0.056 0.000 2.047 8 C CB 0.533 28.202 27.740 -0.118 0.000 2.568 8 C HN 0.514 nan 8.230 nan 0.000 0.573 9 Q N 1.973 121.723 119.800 -0.083 0.000 2.314 9 Q HA 0.328 4.668 4.340 0.000 0.000 0.257 9 Q C 0.192 176.084 176.000 -0.181 0.000 0.975 9 Q CA 0.253 55.990 55.803 -0.110 0.000 0.933 9 Q CB 0.945 29.620 28.738 -0.104 0.000 1.195 9 Q HN 0.778 nan 8.270 nan 0.000 0.426 10 L N 2.327 123.453 121.223 -0.162 0.000 2.693 10 L HA 0.262 4.602 4.340 0.000 0.000 0.235 10 L C 0.596 177.358 176.870 -0.180 0.000 1.127 10 L CA -0.124 54.602 54.840 -0.190 0.000 0.914 10 L CB 0.276 42.250 42.059 -0.142 0.000 1.193 10 L HN 0.342 nan 8.230 nan 0.000 0.502 11 R N 2.181 122.591 120.500 -0.149 0.000 2.501 11 R HA -0.096 4.244 4.340 0.000 0.000 0.319 11 R C -0.151 176.064 176.300 -0.141 0.000 0.913 11 R CA 0.403 56.429 56.100 -0.123 0.000 1.104 11 R CB -0.136 30.107 30.300 -0.096 0.000 0.901 11 R HN 0.194 nan 8.270 nan 0.000 0.407 12 D N 1.328 121.658 120.400 -0.116 0.000 2.837 12 D HA -0.212 4.428 4.640 0.000 0.000 0.230 12 D C -0.374 175.842 176.300 -0.141 0.000 1.152 12 D CA 1.252 55.190 54.000 -0.103 0.000 0.736 12 D CB -0.456 40.297 40.800 -0.079 0.000 1.084 12 D HN 0.540 nan 8.370 nan 0.000 0.429 13 R N 0.405 120.789 120.500 -0.194 0.000 2.514 13 R HA 0.231 4.571 4.340 0.000 0.000 0.301 13 R C -0.424 175.807 176.300 -0.114 0.000 0.962 13 R CA -0.791 55.136 56.100 -0.289 0.000 0.882 13 R CB 1.172 31.106 30.300 -0.610 0.000 1.143 13 R HN -0.156 nan 8.270 nan 0.000 0.452 14 D N 1.914 122.330 120.400 0.026 0.000 2.401 14 D HA 0.089 4.729 4.640 0.000 0.000 0.254 14 D C -0.471 175.930 176.300 0.169 0.000 1.192 14 D CA 0.414 54.489 54.000 0.125 0.000 0.885 14 D CB 0.569 41.485 40.800 0.194 0.000 1.147 14 D HN 0.327 nan 8.370 nan 0.000 0.478 15 C N 2.322 121.690 119.300 0.113 0.000 2.802 15 C HA 0.685 5.145 4.460 0.000 0.000 0.307 15 C C -0.555 174.508 174.990 0.122 0.000 1.222 15 C CA -0.828 58.267 59.018 0.129 0.000 1.580 15 C CB 1.571 29.362 27.740 0.085 0.000 2.119 15 C HN 0.553 nan 8.230 nan 0.000 0.479 16 L N 2.534 123.841 121.223 0.141 0.000 2.410 16 L HA 0.784 5.124 4.340 0.000 0.000 0.270 16 L C -1.222 175.726 176.870 0.130 0.000 0.983 16 L CA -0.164 54.758 54.840 0.137 0.000 0.822 16 L CB 1.083 43.238 42.059 0.161 0.000 1.285 16 L HN 0.660 nan 8.230 nan 0.000 0.409 17 I N 5.250 125.893 120.570 0.121 0.000 2.406 17 I HA 0.474 4.644 4.170 0.000 0.000 0.290 17 I C -0.892 175.274 176.117 0.081 0.000 0.999 17 I CA -0.950 60.412 61.300 0.104 0.000 1.124 17 I CB 2.097 40.179 38.000 0.136 0.000 1.289 17 I HN 0.266 nan 8.210 nan 0.000 0.441 18 V N 5.222 125.152 119.914 0.026 0.000 2.370 18 V HA 0.911 5.031 4.120 0.000 0.000 0.283 18 V C 0.383 176.452 176.094 -0.042 0.000 1.023 18 V CA -0.295 61.999 62.300 -0.010 0.000 0.857 18 V CB 0.855 32.601 31.823 -0.128 0.000 0.985 18 V HN 1.066 nan 8.190 nan 0.000 0.443 19 G N 3.376 112.134 108.800 -0.071 0.000 2.428 19 G HA2 0.415 4.375 3.960 0.000 0.000 0.681 19 G HA3 0.415 4.375 3.960 0.000 0.000 0.681 19 G C -0.001 174.802 174.900 -0.161 0.000 1.340 19 G CA -0.197 44.841 45.100 -0.103 0.000 0.915 19 G HN 1.204 nan 8.290 nan 0.000 0.645 20 G N -0.652 108.034 108.800 -0.191 0.000 4.213 20 G HA2 0.676 4.637 3.960 0.000 0.000 0.274 20 G HA3 0.676 4.637 3.960 0.000 0.000 0.274 20 G C 0.759 175.725 174.900 0.110 0.000 1.033 20 G CA 1.214 46.187 45.100 -0.212 0.000 0.822 20 G HN 1.480 nan 8.290 nan 0.000 0.432 21 G N 0.129 108.996 108.800 0.111 0.000 2.504 21 G HA2 0.301 4.261 3.960 0.000 0.000 0.257 21 G HA3 0.301 4.261 3.960 0.000 0.000 0.257 21 G C 0.514 175.538 174.900 0.207 0.000 1.451 21 G CA 0.089 45.270 45.100 0.135 0.000 1.059 21 G HN -0.012 nan 8.290 nan 0.000 0.550 22 D N -1.070 119.404 120.400 0.123 0.000 2.183 22 D HA -0.097 4.543 4.640 0.000 0.000 0.203 22 D C 2.730 179.094 176.300 0.106 0.000 0.969 22 D CA 0.659 54.720 54.000 0.101 0.000 0.842 22 D CB 0.024 40.856 40.800 0.052 0.000 0.957 22 D HN 0.054 nan 8.370 nan 0.000 0.484 23 V N 1.860 121.829 119.914 0.093 0.000 2.358 23 V HA -0.210 3.910 4.120 0.000 0.000 0.246 23 V C 2.641 178.812 176.094 0.129 0.000 1.047 23 V CA 1.738 64.086 62.300 0.080 0.000 1.035 23 V CB -0.727 31.124 31.823 0.047 0.000 0.658 23 V HN 0.152 nan 8.190 nan 0.000 0.452 24 A N -0.493 122.439 122.820 0.186 0.000 1.972 24 A HA -0.243 4.077 4.320 0.000 0.000 0.219 24 A C 2.320 180.164 177.584 0.434 0.000 1.169 24 A CA 1.802 54.010 52.037 0.286 0.000 0.635 24 A CB -0.440 18.734 19.000 0.291 0.000 0.810 24 A HN 0.528 nan 8.150 nan 0.000 0.446 25 E N 0.412 120.839 120.200 0.378 0.000 2.106 25 E HA -0.187 4.163 4.350 0.000 0.000 0.192 25 E C 2.164 178.863 176.600 0.166 0.000 0.984 25 E CA 1.102 57.614 56.400 0.186 0.000 0.806 25 E CB -0.152 29.561 29.700 0.021 0.000 0.750 25 E HN 0.641 nan 8.360 nan 0.000 0.458 26 R N 0.337 120.914 120.500 0.128 0.000 2.073 26 R HA -0.103 4.237 4.340 0.000 0.000 0.234 26 R C 2.467 178.818 176.300 0.084 0.000 1.134 26 R CA 1.606 57.760 56.100 0.090 0.000 0.952 26 R CB -0.129 30.207 30.300 0.061 0.000 0.850 26 R HN -0.076 nan 8.270 nan 0.000 0.433 27 K N 0.541 121.001 120.400 0.099 0.000 2.032 27 K HA -0.079 4.241 4.320 0.000 0.000 0.209 27 K C 1.967 178.608 176.600 0.068 0.000 1.048 27 K CA 1.804 58.142 56.287 0.085 0.000 0.927 27 K CB -0.664 31.899 32.500 0.104 0.000 0.712 27 K HN 0.220 nan 8.250 nan 0.000 0.441 28 A N 0.644 123.528 122.820 0.107 0.000 1.883 28 A HA -0.222 4.098 4.320 0.000 0.000 0.217 28 A C 2.231 179.695 177.584 -0.199 0.000 1.186 28 A CA 1.980 54.016 52.037 -0.002 0.000 0.624 28 A CB -0.538 18.530 19.000 0.113 0.000 0.822 28 A HN 0.306 nan 8.150 nan 0.000 0.444 29 R N -1.025 119.421 120.500 -0.090 0.000 2.091 29 R HA -0.162 4.178 4.340 0.000 0.000 0.238 29 R C 2.047 178.300 176.300 -0.079 0.000 1.136 29 R CA 1.789 57.848 56.100 -0.068 0.000 0.959 29 R CB -0.410 29.975 30.300 0.142 0.000 0.856 29 R HN 0.437 nan 8.270 nan 0.000 0.437 30 L N 0.502 121.703 121.223 -0.036 0.000 2.005 30 L HA -0.123 4.217 4.340 0.000 0.000 0.207 30 L C 1.961 178.792 176.870 -0.065 0.000 1.072 30 L CA 1.556 56.372 54.840 -0.039 0.000 0.744 30 L CB -0.629 41.422 42.059 -0.013 0.000 0.895 30 L HN 0.194 nan 8.230 nan 0.000 0.433 31 L N -0.885 120.300 121.223 -0.062 0.000 2.079 31 L HA -0.221 4.119 4.340 0.000 0.000 0.210 31 L C 2.426 179.225 176.870 -0.118 0.000 1.081 31 L CA 1.670 56.468 54.840 -0.071 0.000 0.752 31 L CB -0.839 41.197 42.059 -0.038 0.000 0.896 31 L HN 0.250 nan 8.230 nan 0.000 0.433 32 L N -1.164 119.949 121.223 -0.183 0.000 2.056 32 L HA -0.213 4.127 4.340 0.000 0.000 0.207 32 L C 2.392 179.168 176.870 -0.156 0.000 1.078 32 L CA 1.141 55.842 54.840 -0.231 0.000 0.749 32 L CB -0.520 41.283 42.059 -0.425 0.000 0.901 32 L HN 0.343 nan 8.230 nan 0.000 0.433 33 E N 0.172 120.299 120.200 -0.121 0.000 2.204 33 E HA -0.193 4.157 4.350 0.000 0.000 0.195 33 E C 1.986 178.541 176.600 -0.075 0.000 0.990 33 E CA 1.060 57.413 56.400 -0.079 0.000 0.821 33 E CB -0.099 29.568 29.700 -0.056 0.000 0.750 33 E HN 0.494 nan 8.360 nan 0.000 0.477 34 A N 0.202 122.970 122.820 -0.086 0.000 2.251 34 A HA 0.287 4.607 4.320 0.000 0.000 0.209 34 A C 1.658 179.189 177.584 -0.089 0.000 1.187 34 A CA 0.700 52.686 52.037 -0.085 0.000 0.823 34 A CB -0.072 18.871 19.000 -0.095 0.000 0.846 34 A HN 0.303 nan 8.150 nan 0.000 0.486 35 G N -1.577 107.167 108.800 -0.094 0.000 2.137 35 G HA2 0.101 4.061 3.960 0.000 0.000 0.237 35 G HA3 0.101 4.061 3.960 0.000 0.000 0.237 35 G C 0.443 175.283 174.900 -0.100 0.000 1.002 35 G CA 0.307 45.351 45.100 -0.093 0.000 0.702 35 G HN 1.541 nan 8.290 nan 0.000 0.515 36 A N -0.339 122.419 122.820 -0.104 0.000 2.466 36 A HA 0.619 4.939 4.320 0.000 0.000 0.238 36 A C 0.887 178.422 177.584 -0.081 0.000 1.074 36 A CA 0.697 52.678 52.037 -0.094 0.000 0.774 36 A CB 0.227 19.183 19.000 -0.073 0.000 1.015 36 A HN 0.841 nan 8.150 nan 0.000 0.498 37 R N 1.510 121.972 120.500 -0.063 0.000 2.408 37 R HA 0.389 4.729 4.340 0.000 0.000 0.308 37 R C -1.098 175.195 176.300 -0.012 0.000 1.210 37 R CA -0.396 55.681 56.100 -0.038 0.000 1.115 37 R CB -0.135 30.149 30.300 -0.026 0.000 1.127 37 R HN 0.599 nan 8.270 nan 0.000 0.523 38 L N 3.141 124.351 121.223 -0.022 0.000 2.307 38 L HA 0.440 4.780 4.340 0.000 0.000 0.282 38 L C -0.786 176.102 176.870 0.029 0.000 1.051 38 L CA 0.331 55.173 54.840 0.004 0.000 0.804 38 L CB 2.071 44.114 42.059 -0.026 0.000 1.197 38 L HN 0.448 nan 8.230 nan 0.000 0.431 39 T N 4.305 118.894 114.554 0.059 0.000 2.829 39 T HA 0.651 5.001 4.350 0.000 0.000 0.280 39 T C -0.985 173.773 174.700 0.096 0.000 0.999 39 T CA -0.398 61.743 62.100 0.069 0.000 0.983 39 T CB 1.532 70.445 68.868 0.076 0.000 0.968 39 T HN 0.347 nan 8.240 nan 0.000 0.446 40 V N 4.008 123.978 119.914 0.094 0.000 2.444 40 V HA 0.478 4.598 4.120 0.000 0.000 0.294 40 V C -0.063 176.158 176.094 0.212 0.000 1.022 40 V CA -1.006 61.369 62.300 0.125 0.000 0.850 40 V CB 1.604 33.461 31.823 0.057 0.000 0.992 40 V HN 0.880 nan 8.190 nan 0.000 0.426 41 N N 3.083 121.893 118.700 0.184 0.000 2.446 41 N HA 0.765 5.505 4.740 0.000 0.000 0.265 41 N C -0.672 174.860 175.510 0.036 0.000 0.975 41 N CA -0.046 53.112 53.050 0.180 0.000 0.928 41 N CB 1.452 40.058 38.487 0.198 0.000 1.160 41 N HN 0.935 nan 8.380 nan 0.000 0.495 42 A N 3.070 125.812 122.820 -0.129 0.000 2.601 42 A HA 0.307 4.627 4.320 0.000 0.000 0.291 42 A C 0.183 177.486 177.584 -0.468 0.000 1.075 42 A CA -0.620 51.170 52.037 -0.411 0.000 0.671 42 A CB 0.649 19.221 19.000 -0.714 0.000 1.277 42 A HN 0.608 nan 8.150 nan 0.000 0.417 43 L N -0.210 120.808 121.223 -0.342 0.000 2.156 43 L HA 0.101 4.441 4.340 0.000 0.000 0.208 43 L C 1.110 177.804 176.870 -0.292 0.000 1.095 43 L CA 1.901 56.602 54.840 -0.232 0.000 0.770 43 L CB 0.153 42.129 42.059 -0.139 0.000 0.914 43 L HN 0.790 nan 8.230 nan 0.000 0.439 44 T N -1.532 112.746 114.554 -0.459 0.000 2.894 44 T HA 0.514 4.864 4.350 0.000 0.000 0.309 44 T C -1.587 172.776 174.700 -0.561 0.000 1.208 44 T CA -0.496 61.395 62.100 -0.349 0.000 1.016 44 T CB 1.072 69.859 68.868 -0.135 0.000 1.192 44 T HN -0.179 nan 8.240 nan 0.000 0.491 45 F N 3.471 123.416 119.950 -0.008 0.000 2.540 45 F HA 0.603 5.130 4.527 0.000 0.000 0.317 45 F C 0.675 176.550 175.800 0.126 0.000 1.104 45 F CA -1.273 56.739 58.000 0.020 0.000 0.913 45 F CB 1.269 40.269 39.000 -0.001 0.000 1.170 45 F HN 0.551 nan 8.300 nan 0.000 0.450 46 I N 0.610 121.423 120.570 0.404 0.000 3.004 46 I HA 0.313 4.483 4.170 0.000 0.000 0.287 46 I C -1.909 174.343 176.117 0.225 0.000 1.144 46 I CA -1.733 59.719 61.300 0.253 0.000 1.353 46 I CB 0.226 38.343 38.000 0.197 0.000 1.417 46 I HN 0.360 nan 8.210 nan 0.000 0.602 47 P HA -0.278 nan 4.420 nan 0.000 0.218 47 P C 1.448 178.705 177.300 -0.072 0.000 1.154 47 P CA 1.610 64.720 63.100 0.017 0.000 0.872 47 P CB 0.007 31.693 31.700 -0.023 0.000 0.790 48 Q N -1.222 118.461 119.800 -0.195 0.000 2.226 48 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 48 Q C 1.705 177.366 176.000 -0.564 0.000 0.975 48 Q CA 1.641 57.130 55.803 -0.523 0.000 0.866 48 Q CB -1.151 27.137 28.738 -0.750 0.000 0.915 48 Q HN 0.247 nan 8.270 nan 0.000 0.440 49 F N -0.967 118.912 119.950 -0.119 0.000 2.259 49 F HA -0.084 4.443 4.527 0.000 0.000 0.298 49 F C 2.117 177.913 175.800 -0.006 0.000 1.088 49 F CA 1.397 59.441 58.000 0.073 0.000 1.358 49 F CB -0.097 38.996 39.000 0.154 0.000 1.040 49 F HN 0.063 nan 8.300 nan 0.000 0.505 50 T N -0.563 114.065 114.554 0.124 0.000 2.812 50 T HA -0.122 4.228 4.350 0.000 0.000 0.264 50 T C 2.211 176.924 174.700 0.021 0.000 1.042 50 T CA 1.120 63.249 62.100 0.048 0.000 1.140 50 T CB -0.466 68.425 68.868 0.038 0.000 0.870 50 T HN -0.017 nan 8.240 nan 0.000 0.445 51 V N 0.364 120.246 119.914 -0.054 0.000 2.255 51 V HA -0.180 3.940 4.120 0.000 0.000 0.247 51 V C 2.348 178.451 176.094 0.016 0.000 1.051 51 V CA 1.461 63.708 62.300 -0.089 0.000 1.018 51 V CB -0.631 31.046 31.823 -0.244 0.000 0.641 51 V HN 0.566 nan 8.190 nan 0.000 0.445 52 W N 0.091 121.377 121.300 -0.024 0.000 2.335 52 W HA -0.204 4.456 4.660 0.000 0.000 0.311 52 W C 2.741 179.255 176.519 -0.009 0.000 1.213 52 W CA 1.945 59.276 57.345 -0.022 0.000 1.274 52 W CB -1.334 28.110 29.460 -0.027 0.000 1.148 52 W HN 0.339 nan 8.180 nan 0.000 0.498 53 A N 0.410 123.374 122.820 0.240 0.000 1.877 53 A HA -0.227 4.093 4.320 0.000 0.000 0.216 53 A C 1.784 179.412 177.584 0.074 0.000 1.186 53 A CA 1.761 53.865 52.037 0.112 0.000 0.620 53 A CB -1.303 17.720 19.000 0.039 0.000 0.822 53 A HN 0.442 nan 8.150 nan 0.000 0.443 54 N N 0.117 118.854 118.700 0.062 0.000 2.609 54 N HA -0.108 4.632 4.740 0.000 0.000 0.190 54 N C 0.686 176.223 175.510 0.045 0.000 1.157 54 N CA 0.968 54.041 53.050 0.039 0.000 0.918 54 N CB -0.007 38.493 38.487 0.022 0.000 0.978 54 N HN 0.854 nan 8.380 nan 0.000 0.448 55 E N -1.014 119.229 120.200 0.072 0.000 2.758 55 E HA 0.185 4.535 4.350 0.000 0.000 0.215 55 E C 0.553 177.191 176.600 0.064 0.000 0.985 55 E CA -0.271 56.169 56.400 0.067 0.000 1.102 55 E CB 0.398 30.146 29.700 0.081 0.000 1.042 55 E HN 0.032 nan 8.360 nan 0.000 0.480 56 G N 2.096 110.931 108.800 0.058 0.000 2.221 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 56 G C 0.815 175.730 174.900 0.025 0.000 1.041 56 G CA 0.718 45.840 45.100 0.037 0.000 0.807 56 G HN 0.282 nan 8.290 nan 0.000 0.502 57 M N -1.551 118.074 119.600 0.041 0.000 2.476 57 M HA 0.326 4.806 4.480 0.000 0.000 0.262 57 M C 1.009 177.265 176.300 -0.074 0.000 1.111 57 M CA 1.278 56.558 55.300 -0.034 0.000 1.127 57 M CB -0.624 31.932 32.600 -0.073 0.000 1.376 57 M HN 0.644 nan 8.290 nan 0.000 0.465 58 L N -3.830 117.389 121.223 -0.007 0.000 2.963 58 L HA 0.667 5.007 4.340 0.000 0.000 0.273 58 L C -0.737 176.143 176.870 0.016 0.000 1.078 58 L CA -0.741 54.096 54.840 -0.005 0.000 0.970 58 L CB 0.995 43.056 42.059 0.002 0.000 1.564 58 L HN -0.327 nan 8.230 nan 0.000 0.381 59 T N 1.320 115.881 114.554 0.011 0.000 2.841 59 T HA 0.814 5.165 4.350 0.000 0.000 0.283 59 T C -0.741 173.939 174.700 -0.034 0.000 1.000 59 T CA -0.299 61.798 62.100 -0.005 0.000 0.977 59 T CB 1.258 70.132 68.868 0.009 0.000 0.979 59 T HN 0.554 nan 8.240 nan 0.000 0.446 60 L N 2.642 123.806 121.223 -0.098 0.000 2.322 60 L HA 0.729 5.069 4.340 0.000 0.000 0.281 60 L C -0.635 176.215 176.870 -0.033 0.000 1.014 60 L CA -1.130 53.583 54.840 -0.212 0.000 0.815 60 L CB 1.801 43.503 42.059 -0.595 0.000 1.247 60 L HN 0.332 nan 8.230 nan 0.000 0.421 61 V N 2.221 122.210 119.914 0.125 0.000 2.289 61 V HA 0.191 4.311 4.120 0.000 0.000 0.272 61 V C 0.010 176.269 176.094 0.275 0.000 1.026 61 V CA -0.556 61.837 62.300 0.155 0.000 0.807 61 V CB 1.214 33.105 31.823 0.113 0.000 1.044 61 V HN 0.747 nan 8.190 nan 0.000 0.443 62 E N 3.341 123.714 120.200 0.287 0.000 2.257 62 E HA 0.567 4.917 4.350 0.000 0.000 0.278 62 E C 0.446 177.107 176.600 0.100 0.000 1.049 62 E CA 0.637 57.199 56.400 0.269 0.000 0.876 62 E CB 0.879 30.764 29.700 0.309 0.000 1.035 62 E HN 0.905 nan 8.360 nan 0.000 0.419 63 G N 4.224 113.042 108.800 0.030 0.000 2.369 63 G HA2 0.011 3.971 3.960 0.000 0.000 0.293 63 G HA3 0.011 3.971 3.960 0.000 0.000 0.293 63 G C -2.985 171.920 174.900 0.008 0.000 1.301 63 G CA -0.882 44.227 45.100 0.014 0.000 0.913 63 G HN 0.469 nan 8.290 nan 0.000 0.540 64 P HA 0.335 nan 4.420 nan 0.000 0.274 64 P C -0.049 177.308 177.300 0.096 0.000 1.246 64 P CA -0.437 62.691 63.100 0.046 0.000 0.795 64 P CB 0.697 32.416 31.700 0.032 0.000 1.006 65 F N 1.630 121.568 119.950 -0.021 0.000 2.514 65 F HA -0.090 4.437 4.527 0.000 0.000 0.399 65 F C 0.667 176.466 175.800 -0.001 0.000 1.011 65 F CA 0.102 58.096 58.000 -0.010 0.000 1.109 65 F CB -0.048 38.946 39.000 -0.010 0.000 0.980 65 F HN 0.180 nan 8.300 nan 0.000 0.538 66 D N 6.640 126.769 120.400 -0.452 0.000 2.396 66 D HA 0.027 4.667 4.640 0.000 0.000 0.225 66 D C 0.889 176.684 176.300 -0.842 0.000 1.121 66 D CA -0.096 53.606 54.000 -0.496 0.000 0.853 66 D CB 1.087 41.770 40.800 -0.196 0.000 1.043 66 D HN 0.809 nan 8.370 nan 0.000 0.500 67 E N 1.717 121.367 120.200 -0.917 0.000 2.160 67 E HA -0.199 4.151 4.350 0.000 0.000 0.195 67 E C 1.425 177.867 176.600 -0.264 0.000 0.991 67 E CA 1.364 57.363 56.400 -0.669 0.000 0.810 67 E CB 0.321 29.805 29.700 -0.360 0.000 0.742 67 E HN 0.611 nan 8.360 nan 0.000 0.466 68 T N -0.920 113.514 114.554 -0.199 0.000 3.007 68 T HA -0.116 4.234 4.350 0.000 0.000 0.270 68 T C 1.742 176.406 174.700 -0.059 0.000 1.107 68 T CA 0.311 62.353 62.100 -0.096 0.000 1.118 68 T CB -0.114 68.708 68.868 -0.076 0.000 0.889 68 T HN 0.032 nan 8.240 nan 0.000 0.506 69 L N 0.378 121.554 121.223 -0.078 0.000 2.265 69 L HA 0.241 4.581 4.340 0.000 0.000 0.215 69 L C 2.208 179.113 176.870 0.058 0.000 1.117 69 L CA 1.164 56.006 54.840 0.003 0.000 0.782 69 L CB -0.714 41.362 42.059 0.027 0.000 0.914 69 L HN 0.395 nan 8.230 nan 0.000 0.441 70 L N -1.571 119.689 121.223 0.061 0.000 2.509 70 L HA -0.055 4.285 4.340 0.000 0.000 0.222 70 L C 1.828 178.725 176.870 0.046 0.000 1.123 70 L CA -0.003 54.893 54.840 0.092 0.000 0.856 70 L CB -0.455 41.681 42.059 0.130 0.000 0.985 70 L HN 0.174 nan 8.230 nan 0.000 0.456 71 D N 0.459 120.870 120.400 0.018 0.000 2.191 71 D HA -0.199 4.441 4.640 0.000 0.000 0.195 71 D C 1.713 178.010 176.300 -0.006 0.000 1.003 71 D CA 1.999 55.998 54.000 -0.002 0.000 0.867 71 D CB 0.034 40.829 40.800 -0.008 0.000 0.926 71 D HN 0.397 nan 8.370 nan 0.000 0.450 72 S N -0.965 114.750 115.700 0.024 0.000 2.711 72 S HA 0.220 4.690 4.470 0.000 0.000 0.247 72 S C 0.075 174.735 174.600 0.101 0.000 1.079 72 S CA -0.910 57.311 58.200 0.035 0.000 1.050 72 S CB -0.232 63.006 63.200 0.062 0.000 0.885 72 S HN 0.257 nan 8.310 nan 0.000 0.498 73 C N 0.634 119.986 119.300 0.087 0.000 2.370 73 C HA 0.761 5.221 4.460 0.000 0.000 0.354 73 C C 0.694 175.783 174.990 0.165 0.000 1.218 73 C CA -0.471 58.658 59.018 0.184 0.000 2.154 73 C CB -0.102 27.732 27.740 0.156 0.000 2.391 73 C HN 0.794 nan 8.230 nan 0.000 0.540 74 W N 2.635 123.968 121.300 0.055 0.000 2.907 74 W HA 0.514 5.174 4.660 0.000 0.000 0.271 74 W C 0.156 176.727 176.519 0.085 0.000 1.253 74 W CA -0.172 57.209 57.345 0.060 0.000 1.501 74 W CB -0.031 29.452 29.460 0.038 0.000 1.047 74 W HN 0.393 nan 8.180 nan 0.000 0.610 75 L N -0.097 121.312 121.223 0.310 0.000 2.472 75 L HA 0.718 5.058 4.340 0.000 0.000 0.260 75 L C -0.634 176.386 176.870 0.249 0.000 0.963 75 L CA -1.021 53.976 54.840 0.261 0.000 0.829 75 L CB 1.800 43.962 42.059 0.173 0.000 1.348 75 L HN -0.287 nan 8.230 nan 0.000 0.408 76 A N 3.639 126.635 122.820 0.293 0.000 2.435 76 A HA 0.930 5.250 4.320 0.000 0.000 0.304 76 A C -1.248 176.457 177.584 0.201 0.000 1.064 76 A CA -0.424 51.742 52.037 0.214 0.000 0.727 76 A CB 1.678 20.775 19.000 0.162 0.000 1.284 76 A HN 0.598 nan 8.150 nan 0.000 0.415 77 I N 1.344 121.982 120.570 0.112 0.000 2.478 77 I HA 0.503 4.673 4.170 0.000 0.000 0.287 77 I C 0.289 176.393 176.117 -0.021 0.000 1.042 77 I CA -0.561 60.761 61.300 0.036 0.000 1.067 77 I CB 2.172 40.213 38.000 0.068 0.000 1.233 77 I HN 0.730 nan 8.210 nan 0.000 0.431 78 A N 5.012 127.785 122.820 -0.078 0.000 2.316 78 A HA 0.721 5.041 4.320 0.000 0.000 0.311 78 A C 0.486 178.023 177.584 -0.079 0.000 1.339 78 A CA -0.253 51.716 52.037 -0.114 0.000 0.960 78 A CB 0.280 19.190 19.000 -0.150 0.000 1.152 78 A HN 0.848 nan 8.150 nan 0.000 0.547 79 A N 3.115 125.904 122.820 -0.052 0.000 2.911 79 A HA 0.531 4.851 4.320 0.000 0.000 0.304 79 A C 0.744 178.312 177.584 -0.028 0.000 1.144 79 A CA 0.358 52.381 52.037 -0.023 0.000 0.988 79 A CB -0.531 18.485 19.000 0.027 0.000 1.141 79 A HN 1.050 nan 8.150 nan 0.000 0.552 80 T N -3.126 111.395 114.554 -0.054 0.000 2.937 80 T HA 0.488 4.838 4.350 0.000 0.000 0.283 80 T C -0.061 174.613 174.700 -0.044 0.000 1.012 80 T CA 0.047 62.115 62.100 -0.054 0.000 0.997 80 T CB 1.319 70.144 68.868 -0.072 0.000 1.136 80 T HN 0.207 nan 8.240 nan 0.000 0.551 81 D N -0.692 119.685 120.400 -0.038 0.000 2.427 81 D HA 0.193 4.833 4.640 0.000 0.000 0.224 81 D C -0.368 175.913 176.300 -0.032 0.000 1.157 81 D CA -0.423 53.558 54.000 -0.031 0.000 0.828 81 D CB 0.141 40.927 40.800 -0.022 0.000 0.974 81 D HN 0.514 nan 8.370 nan 0.000 0.498 82 D N 0.932 121.309 120.400 -0.039 0.000 2.460 82 D HA 0.048 4.688 4.640 0.000 0.000 0.232 82 D C 0.282 176.557 176.300 -0.041 0.000 1.079 82 D CA -0.376 53.603 54.000 -0.036 0.000 0.864 82 D CB 1.118 41.897 40.800 -0.035 0.000 1.048 82 D HN -0.172 nan 8.370 nan 0.000 0.523 83 D N 2.068 122.447 120.400 -0.035 0.000 2.182 83 D HA -0.134 4.506 4.640 0.000 0.000 0.201 83 D C 1.505 177.782 176.300 -0.037 0.000 0.986 83 D CA 1.167 55.145 54.000 -0.037 0.000 0.847 83 D CB 0.221 41.004 40.800 -0.028 0.000 0.942 83 D HN 0.429 nan 8.370 nan 0.000 0.467 84 T N 0.476 115.012 114.554 -0.029 0.000 2.777 84 T HA -0.070 4.280 4.350 0.000 0.000 0.266 84 T C 2.270 176.952 174.700 -0.030 0.000 1.040 84 T CA 0.561 62.647 62.100 -0.022 0.000 1.141 84 T CB -0.170 68.691 68.868 -0.011 0.000 0.868 84 T HN -0.008 nan 8.240 nan 0.000 0.444 85 V N 2.137 122.027 119.914 -0.040 0.000 2.427 85 V HA -0.164 3.956 4.120 0.000 0.000 0.248 85 V C 2.154 178.167 176.094 -0.133 0.000 1.051 85 V CA 1.559 63.823 62.300 -0.061 0.000 1.048 85 V CB -0.726 31.064 31.823 -0.056 0.000 0.666 85 V HN 0.545 nan 8.190 nan 0.000 0.456 86 N N -0.189 118.439 118.700 -0.119 0.000 2.166 86 N HA -0.251 4.489 4.740 0.000 0.000 0.186 86 N C 1.931 177.365 175.510 -0.127 0.000 1.019 86 N CA 1.109 54.074 53.050 -0.142 0.000 0.856 86 N CB -0.116 38.312 38.487 -0.100 0.000 0.993 86 N HN 0.382 nan 8.380 nan 0.000 0.426 87 Q N 1.782 121.533 119.800 -0.081 0.000 2.084 87 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 87 Q C 1.917 177.889 176.000 -0.046 0.000 0.978 87 Q CA 1.458 57.229 55.803 -0.053 0.000 0.844 87 Q CB -0.129 28.590 28.738 -0.030 0.000 0.898 87 Q HN 0.215 nan 8.270 nan 0.000 0.426 88 R N -0.992 119.482 120.500 -0.043 0.000 2.115 88 R HA -0.069 4.271 4.340 0.000 0.000 0.230 88 R C 1.888 178.183 176.300 -0.008 0.000 1.111 88 R CA 1.308 57.418 56.100 0.016 0.000 0.976 88 R CB -0.101 30.252 30.300 0.087 0.000 0.870 88 R HN 0.223 nan 8.270 nan 0.000 0.445 89 V N 0.019 119.779 119.914 -0.256 0.000 2.358 89 V HA -0.200 3.920 4.120 0.000 0.000 0.246 89 V C 2.318 178.338 176.094 -0.122 0.000 1.047 89 V CA 1.970 64.008 62.300 -0.436 0.000 1.035 89 V CB -0.346 31.064 31.823 -0.688 0.000 0.658 89 V HN 0.439 nan 8.190 nan 0.000 0.452 90 S N 0.002 115.643 115.700 -0.098 0.000 2.356 90 S HA -0.244 4.226 4.470 0.000 0.000 0.223 90 S C 1.775 176.374 174.600 -0.002 0.000 1.032 90 S CA 2.002 60.179 58.200 -0.039 0.000 1.005 90 S CB -0.453 62.722 63.200 -0.043 0.000 0.867 90 S HN 0.646 nan 8.310 nan 0.000 0.449 91 D N 1.385 121.788 120.400 0.006 0.000 2.117 91 D HA -0.008 4.632 4.640 0.000 0.000 0.197 91 D C 2.189 178.515 176.300 0.043 0.000 0.987 91 D CA 1.358 55.371 54.000 0.022 0.000 0.829 91 D CB -0.680 40.135 40.800 0.025 0.000 0.961 91 D HN 0.499 nan 8.370 nan 0.000 0.460 92 A N 0.821 123.694 122.820 0.087 0.000 1.930 92 A HA 0.033 4.353 4.320 0.000 0.000 0.217 92 A C 2.282 179.918 177.584 0.087 0.000 1.175 92 A CA 1.949 54.056 52.037 0.118 0.000 0.627 92 A CB -0.588 18.564 19.000 0.254 0.000 0.815 92 A HN 0.229 nan 8.150 nan 0.000 0.443 93 A N -0.620 122.248 122.820 0.080 0.000 1.873 93 A HA -0.156 4.164 4.320 0.000 0.000 0.215 93 A C 2.068 179.658 177.584 0.011 0.000 1.186 93 A CA 1.627 53.700 52.037 0.059 0.000 0.616 93 A CB -0.476 18.564 19.000 0.066 0.000 0.823 93 A HN 0.498 nan 8.150 nan 0.000 0.442 94 E N 0.441 120.641 120.200 0.000 0.000 2.153 94 E HA -0.161 4.189 4.350 0.000 0.000 0.194 94 E C 2.363 178.940 176.600 -0.039 0.000 0.988 94 E CA 1.412 57.792 56.400 -0.033 0.000 0.811 94 E CB -0.142 29.546 29.700 -0.021 0.000 0.746 94 E HN 0.704 nan 8.360 nan 0.000 0.466 95 S N 1.087 116.777 115.700 -0.016 0.000 2.383 95 S HA -0.176 4.294 4.470 0.000 0.000 0.229 95 S C 1.773 176.353 174.600 -0.035 0.000 1.030 95 S CA 1.166 59.354 58.200 -0.020 0.000 1.002 95 S CB -0.403 62.795 63.200 -0.003 0.000 0.829 95 S HN 0.324 nan 8.310 nan 0.000 0.467 96 R N 0.055 120.533 120.500 -0.036 0.000 2.515 96 R HA 0.453 4.793 4.340 0.000 0.000 0.294 96 R C -0.149 176.098 176.300 -0.089 0.000 1.021 96 R CA -0.430 55.637 56.100 -0.055 0.000 1.081 96 R CB -0.327 29.949 30.300 -0.041 0.000 1.263 96 R HN 0.192 nan 8.270 nan 0.000 0.557 97 R N 0.757 121.191 120.500 -0.110 0.000 3.333 97 R HA -0.129 4.211 4.340 0.000 0.000 0.256 97 R C -0.865 175.309 176.300 -0.210 0.000 1.010 97 R CA 0.669 56.660 56.100 -0.182 0.000 0.680 97 R CB -1.794 28.401 30.300 -0.175 0.000 1.102 97 R HN 0.439 nan 8.270 nan 0.000 0.440 98 I N 0.762 121.252 120.570 -0.134 0.000 2.339 98 I HA 0.238 4.408 4.170 0.000 0.000 0.290 98 I C 0.608 176.726 176.117 0.002 0.000 0.994 98 I CA -0.776 60.495 61.300 -0.048 0.000 1.191 98 I CB 0.814 38.833 38.000 0.031 0.000 1.343 98 I HN -0.061 nan 8.210 nan 0.000 0.458 99 F N 5.593 125.614 119.950 0.119 0.000 2.578 99 F HA 0.104 4.631 4.527 0.000 0.000 0.376 99 F C 0.649 176.675 175.800 0.376 0.000 1.085 99 F CA 0.407 58.538 58.000 0.219 0.000 1.260 99 F CB 0.605 39.674 39.000 0.116 0.000 1.095 99 F HN 0.437 nan 8.300 nan 0.000 0.573 100 C N 6.705 126.366 119.300 0.603 0.000 2.698 100 C HA 0.486 4.946 4.460 0.000 0.000 0.309 100 C C -0.929 174.029 174.990 -0.053 0.000 1.186 100 C CA -0.793 58.438 59.018 0.356 0.000 1.474 100 C CB 1.231 29.063 27.740 0.154 0.000 2.020 100 C HN 0.898 nan 8.230 nan 0.000 0.474 101 N N 3.273 121.729 118.700 -0.408 0.000 2.321 101 N HA 0.650 5.390 4.740 0.000 0.000 0.299 101 N C -1.664 173.669 175.510 -0.295 0.000 1.048 101 N CA -0.221 52.422 53.050 -0.679 0.000 0.836 101 N CB 2.147 39.894 38.487 -1.233 0.000 1.269 101 N HN 0.582 nan 8.380 nan 0.000 0.486 102 V N 3.916 123.696 119.914 -0.224 0.000 2.326 102 V HA 0.144 4.264 4.120 0.000 0.000 0.281 102 V C 1.640 177.659 176.094 -0.125 0.000 1.015 102 V CA -0.642 61.575 62.300 -0.139 0.000 0.823 102 V CB 1.176 32.938 31.823 -0.101 0.000 1.009 102 V HN 0.573 nan 8.190 nan 0.000 0.436 103 V N 3.733 123.585 119.914 -0.104 0.000 2.252 103 V HA -0.284 3.836 4.120 0.000 0.000 0.255 103 V C 2.020 178.076 176.094 -0.063 0.000 1.071 103 V CA 2.788 65.041 62.300 -0.078 0.000 1.050 103 V CB -0.453 31.342 31.823 -0.047 0.000 0.654 103 V HN 1.132 nan 8.190 nan 0.000 0.448 104 D N -0.107 120.261 120.400 -0.053 0.000 2.340 104 D HA 0.300 4.940 4.640 0.000 0.000 0.220 104 D C 0.533 176.809 176.300 -0.040 0.000 1.039 104 D CA 0.895 54.870 54.000 -0.041 0.000 0.866 104 D CB 0.101 40.881 40.800 -0.033 0.000 0.913 104 D HN 0.488 nan 8.370 nan 0.000 0.523 105 A N 1.346 124.136 122.820 -0.050 0.000 3.266 105 A HA 0.375 4.695 4.320 0.000 0.000 0.310 105 A C -1.726 175.829 177.584 -0.048 0.000 1.066 105 A CA -0.947 51.066 52.037 -0.041 0.000 0.839 105 A CB 0.888 19.866 19.000 -0.037 0.000 1.192 105 A HN -0.085 nan 8.150 nan 0.000 0.496 106 P HA -0.266 nan 4.420 nan 0.000 0.218 106 P C 0.787 178.076 177.300 -0.019 0.000 1.152 106 P CA 1.729 64.793 63.100 -0.060 0.000 0.857 106 P CB 0.133 31.797 31.700 -0.059 0.000 0.787 107 K N -1.796 118.615 120.400 0.018 0.000 2.387 107 K HA 0.503 4.823 4.320 0.000 0.000 0.203 107 K C 1.738 178.369 176.600 0.051 0.000 1.030 107 K CA 0.238 56.570 56.287 0.075 0.000 1.099 107 K CB 0.164 32.722 32.500 0.097 0.000 0.863 107 K HN -0.108 nan 8.250 nan 0.000 0.529 108 A N 1.276 124.106 122.820 0.017 0.000 2.072 108 A HA 0.338 4.658 4.320 0.000 0.000 0.216 108 A C 1.216 178.806 177.584 0.010 0.000 1.156 108 A CA 0.818 52.859 52.037 0.007 0.000 0.701 108 A CB -0.037 18.956 19.000 -0.011 0.000 0.816 108 A HN 0.464 nan 8.150 nan 0.000 0.458 109 A N -2.121 120.706 122.820 0.012 0.000 2.464 109 A HA 0.629 4.950 4.320 0.000 0.000 0.268 109 A C 1.317 178.959 177.584 0.096 0.000 1.244 109 A CA 0.416 52.468 52.037 0.025 0.000 0.871 109 A CB -0.085 18.900 19.000 -0.024 0.000 1.400 109 A HN 0.067 nan 8.150 nan 0.000 0.455 110 S N -1.149 114.642 115.700 0.152 0.000 2.374 110 S HA 0.008 4.478 4.470 0.000 0.000 0.227 110 S C 0.259 175.187 174.600 0.546 0.000 1.037 110 S CA 2.249 60.661 58.200 0.354 0.000 1.024 110 S CB -0.617 62.846 63.200 0.439 0.000 0.861 110 S HN 0.870 nan 8.310 nan 0.000 0.456 111 F N -1.414 118.682 119.950 0.243 0.000 2.645 111 F HA 0.716 5.243 4.527 0.000 0.000 0.310 111 F C -1.261 174.577 175.800 0.064 0.000 1.102 111 F CA -1.609 56.487 58.000 0.160 0.000 0.952 111 F CB 0.919 39.954 39.000 0.059 0.000 1.326 111 F HN -0.218 nan 8.300 nan 0.000 0.456 112 I N 2.984 123.623 120.570 0.115 0.000 2.412 112 I HA 0.363 4.533 4.170 0.000 0.000 0.296 112 I C -0.707 175.464 176.117 0.091 0.000 0.987 112 I CA -0.940 60.319 61.300 -0.069 0.000 1.180 112 I CB 2.015 39.888 38.000 -0.212 0.000 1.340 112 I HN 0.685 nan 8.210 nan 0.000 0.455 113 M N 9.812 129.419 119.600 0.012 0.000 2.077 113 M HA 0.370 4.850 4.480 0.000 0.000 0.348 113 M C -2.263 174.041 176.300 0.007 0.000 1.252 113 M CA -1.666 53.686 55.300 0.086 0.000 1.096 113 M CB 0.368 33.005 32.600 0.061 0.000 1.568 113 M HN 0.242 nan 8.290 nan 0.000 0.456 114 P HA 0.275 nan 4.420 nan 0.000 0.276 114 P C -1.014 176.268 177.300 -0.030 0.000 1.261 114 P CA -0.509 62.574 63.100 -0.027 0.000 0.800 114 P CB 0.719 32.401 31.700 -0.031 0.000 1.066 115 S N 0.033 115.716 115.700 -0.027 0.000 2.545 115 S HA 0.373 4.843 4.470 0.000 0.000 0.275 115 S C 0.465 175.046 174.600 -0.031 0.000 1.299 115 S CA -0.356 57.829 58.200 -0.025 0.000 1.048 115 S CB -0.226 62.963 63.200 -0.019 0.000 0.938 115 S HN 0.237 nan 8.310 nan 0.000 0.496 116 I N 2.988 123.536 120.570 -0.037 0.000 2.530 116 I HA 0.452 4.622 4.170 0.000 0.000 0.297 116 I C -1.077 175.021 176.117 -0.031 0.000 1.011 116 I CA -0.897 60.376 61.300 -0.046 0.000 1.107 116 I CB 1.655 39.610 38.000 -0.076 0.000 1.285 116 I HN 0.399 nan 8.210 nan 0.000 0.436 117 I N 4.016 124.573 120.570 -0.022 0.000 2.382 117 I HA 0.240 4.411 4.170 0.000 0.000 0.285 117 I C -0.468 175.641 176.117 -0.012 0.000 1.007 117 I CA -0.203 61.088 61.300 -0.015 0.000 1.142 117 I CB 1.079 39.076 38.000 -0.005 0.000 1.289 117 I HN 0.361 nan 8.210 nan 0.000 0.453 118 D N 6.359 126.748 120.400 -0.019 0.000 2.359 118 D HA 0.368 5.008 4.640 0.000 0.000 0.230 118 D C 0.130 176.424 176.300 -0.009 0.000 1.118 118 D CA -0.320 53.672 54.000 -0.015 0.000 0.844 118 D CB 0.930 41.717 40.800 -0.022 0.000 1.059 118 D HN 0.251 nan 8.370 nan 0.000 0.493 119 R N 2.497 123.000 120.500 0.005 0.000 2.661 119 R HA 0.143 4.483 4.340 0.000 0.000 0.429 119 R C 0.017 176.335 176.300 0.030 0.000 1.044 119 R CA -0.541 55.565 56.100 0.010 0.000 1.065 119 R CB -0.072 30.231 30.300 0.006 0.000 1.377 119 R HN 0.291 nan 8.270 nan 0.000 0.600 120 S N 3.175 118.892 115.700 0.028 0.000 2.817 120 S HA -0.046 4.424 4.470 0.000 0.000 0.333 120 S C -0.788 173.843 174.600 0.051 0.000 1.227 120 S CA -0.470 57.752 58.200 0.036 0.000 1.027 120 S CB 0.622 63.836 63.200 0.023 0.000 0.732 120 S HN 0.257 nan 8.310 nan 0.000 0.499 121 P HA 0.009 nan 4.420 nan 0.000 0.234 121 P C 0.251 177.584 177.300 0.056 0.000 1.167 121 P CA 0.170 63.302 63.100 0.053 0.000 0.763 121 P CB 0.064 31.795 31.700 0.053 0.000 0.835 122 L N 0.892 122.142 121.223 0.047 0.000 2.305 122 L HA 0.401 4.741 4.340 0.000 0.000 0.281 122 L C -0.354 176.552 176.870 0.061 0.000 1.085 122 L CA 0.019 54.879 54.840 0.035 0.000 0.813 122 L CB 0.375 42.435 42.059 0.002 0.000 1.157 122 L HN -0.060 nan 8.230 nan 0.000 0.436 123 M N 4.836 124.505 119.600 0.114 0.000 2.421 123 M HA 0.469 4.949 4.480 0.000 0.000 0.287 123 M C -1.152 175.270 176.300 0.203 0.000 1.183 123 M CA -0.643 54.740 55.300 0.140 0.000 0.916 123 M CB 2.571 35.260 32.600 0.148 0.000 1.701 123 M HN 0.193 nan 8.290 nan 0.000 0.470 124 V N 1.294 121.279 119.914 0.118 0.000 2.680 124 V HA 0.972 5.092 4.120 0.000 0.000 0.309 124 V C -0.665 175.478 176.094 0.082 0.000 1.052 124 V CA -0.729 61.646 62.300 0.124 0.000 0.908 124 V CB 1.853 33.709 31.823 0.055 0.000 1.001 124 V HN 0.943 nan 8.190 nan 0.000 0.431 125 A N 3.280 126.167 122.820 0.111 0.000 2.414 125 A HA 0.928 5.248 4.320 0.000 0.000 0.306 125 A C -1.248 176.361 177.584 0.041 0.000 1.054 125 A CA -0.587 51.471 52.037 0.036 0.000 0.724 125 A CB 1.997 20.993 19.000 -0.008 0.000 1.267 125 A HN 0.715 nan 8.150 nan 0.000 0.418 126 V N 1.196 121.117 119.914 0.010 0.000 2.588 126 V HA 0.782 4.902 4.120 0.000 0.000 0.304 126 V C 0.245 176.335 176.094 -0.007 0.000 1.042 126 V CA -0.302 62.003 62.300 0.008 0.000 0.877 126 V CB 1.552 33.376 31.823 0.002 0.000 0.996 126 V HN 1.070 nan 8.190 nan 0.000 0.425 130 G N -0.040 108.730 108.800 -0.049 0.000 2.195 130 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 130 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 130 G C 1.444 176.338 174.900 -0.011 0.000 0.990 130 G CA 1.524 46.607 45.100 -0.028 0.000 0.639 130 G HN 1.604 nan 8.290 nan 0.000 0.514 131 T N -3.073 111.478 114.554 -0.005 0.000 2.852 131 T HA 0.441 4.791 4.350 0.000 0.000 0.256 131 T C 1.223 175.921 174.700 -0.004 0.000 1.038 131 T CA 1.757 63.857 62.100 0.000 0.000 1.141 131 T CB 0.354 69.226 68.868 0.007 0.000 0.869 131 T HN 1.185 nan 8.240 nan 0.000 0.439 132 S N 2.253 117.949 115.700 -0.007 0.000 2.496 132 S HA 0.419 4.889 4.470 0.000 0.000 0.221 132 S C -2.209 172.384 174.600 -0.012 0.000 1.260 132 S CA -1.283 56.913 58.200 -0.008 0.000 1.181 132 S CB 1.667 64.865 63.200 -0.004 0.000 1.136 132 S HN 0.159 nan 8.310 nan 0.000 0.467 133 P HA -0.057 nan 4.420 nan 0.000 0.220 133 P C 1.472 178.764 177.300 -0.013 0.000 1.148 133 P CA 0.691 63.781 63.100 -0.017 0.000 0.803 133 P CB 0.123 31.811 31.700 -0.019 0.000 0.782 134 V N 0.628 120.536 119.914 -0.010 0.000 2.343 134 V HA -0.198 3.922 4.120 0.000 0.000 0.247 134 V C 2.707 178.798 176.094 -0.006 0.000 1.051 134 V CA 1.342 63.638 62.300 -0.007 0.000 1.036 134 V CB -1.079 30.741 31.823 -0.005 0.000 0.654 134 V HN 0.073 nan 8.190 nan 0.000 0.451 135 L N -0.112 121.108 121.223 -0.005 0.000 2.093 135 L HA -0.154 4.186 4.340 0.000 0.000 0.208 135 L C 2.592 179.459 176.870 -0.005 0.000 1.085 135 L CA 1.764 56.602 54.840 -0.003 0.000 0.755 135 L CB -0.552 41.506 42.059 -0.002 0.000 0.904 135 L HN 0.392 nan 8.230 nan 0.000 0.435 136 A N -0.053 122.762 122.820 -0.008 0.000 1.902 136 A HA -0.233 4.087 4.320 0.000 0.000 0.217 136 A C 2.269 179.848 177.584 -0.009 0.000 1.181 136 A CA 1.494 53.525 52.037 -0.010 0.000 0.623 136 A CB -0.466 18.525 19.000 -0.015 0.000 0.818 136 A HN 0.409 nan 8.150 nan 0.000 0.443 137 R N -0.928 119.566 120.500 -0.009 0.000 2.092 137 R HA 0.010 4.350 4.340 0.000 0.000 0.231 137 R C 2.053 178.349 176.300 -0.007 0.000 1.119 137 R CA 1.223 57.317 56.100 -0.009 0.000 0.970 137 R CB -0.489 29.805 30.300 -0.009 0.000 0.864 137 R HN 0.485 nan 8.270 nan 0.000 0.440 138 L N 0.686 121.907 121.223 -0.005 0.000 2.042 138 L HA -0.210 4.130 4.340 0.000 0.000 0.210 138 L C 2.343 179.211 176.870 -0.002 0.000 1.076 138 L CA 1.348 56.186 54.840 -0.002 0.000 0.749 138 L CB -0.315 41.744 42.059 -0.000 0.000 0.893 138 L HN 0.192 nan 8.230 nan 0.000 0.432 139 L N -1.025 120.197 121.223 -0.003 0.000 2.056 139 L HA -0.196 4.144 4.340 0.000 0.000 0.207 139 L C 2.794 179.662 176.870 -0.003 0.000 1.078 139 L CA 1.025 55.864 54.840 -0.002 0.000 0.749 139 L CB -0.553 41.506 42.059 -0.001 0.000 0.901 139 L HN 0.282 nan 8.230 nan 0.000 0.433 140 R N 0.631 121.128 120.500 -0.005 0.000 2.083 140 R HA -0.245 4.095 4.340 0.000 0.000 0.237 140 R C 2.214 178.509 176.300 -0.008 0.000 1.137 140 R CA 2.032 58.128 56.100 -0.008 0.000 0.951 140 R CB -0.226 30.067 30.300 -0.011 0.000 0.851 140 R HN 0.388 nan 8.270 nan 0.000 0.434 141 E N 0.295 120.491 120.200 -0.008 0.000 2.058 141 E HA -0.229 4.121 4.350 0.000 0.000 0.194 141 E C 1.650 178.246 176.600 -0.007 0.000 0.997 141 E CA 1.329 57.724 56.400 -0.007 0.000 0.801 141 E CB 0.125 29.822 29.700 -0.005 0.000 0.746 141 E HN 0.160 nan 8.360 nan 0.000 0.450 142 K N 0.444 120.841 120.400 -0.004 0.000 2.057 142 K HA -0.107 4.213 4.320 0.000 0.000 0.207 142 K C 2.332 178.928 176.600 -0.006 0.000 1.049 142 K CA 0.904 57.188 56.287 -0.004 0.000 0.931 142 K CB -0.472 32.027 32.500 -0.002 0.000 0.714 142 K HN 0.306 nan 8.250 nan 0.000 0.440 143 L N 1.155 122.374 121.223 -0.006 0.000 2.141 143 L HA -0.117 4.223 4.340 0.000 0.000 0.209 143 L C 2.276 179.139 176.870 -0.012 0.000 1.094 143 L CA 0.898 55.734 54.840 -0.008 0.000 0.763 143 L CB -0.361 41.695 42.059 -0.005 0.000 0.908 143 L HN 0.131 nan 8.230 nan 0.000 0.437 144 E N 0.180 120.372 120.200 -0.014 0.000 2.110 144 E HA -0.187 4.163 4.350 0.000 0.000 0.193 144 E C 2.397 178.984 176.600 -0.022 0.000 0.988 144 E CA 1.644 58.032 56.400 -0.020 0.000 0.804 144 E CB -0.107 29.581 29.700 -0.020 0.000 0.745 144 E HN 0.515 nan 8.360 nan 0.000 0.458 145 S N 0.274 115.965 115.700 -0.017 0.000 2.436 145 S HA -0.005 4.465 4.470 0.000 0.000 0.228 145 S C 2.072 176.663 174.600 -0.016 0.000 1.014 145 S CA 0.345 58.535 58.200 -0.016 0.000 0.950 145 S CB -0.227 62.967 63.200 -0.010 0.000 0.784 145 S HN 0.165 nan 8.310 nan 0.000 0.504 146 L N 0.002 121.216 121.223 -0.014 0.000 2.341 146 L HA 0.284 4.624 4.340 0.000 0.000 0.214 146 L C -0.107 176.754 176.870 -0.015 0.000 1.115 146 L CA 0.075 54.907 54.840 -0.013 0.000 0.820 146 L CB -0.180 41.873 42.059 -0.010 0.000 0.944 146 L HN 0.271 nan 8.230 nan 0.000 0.452 147 L N 2.061 123.272 121.223 -0.019 0.000 2.255 147 L HA 0.343 4.683 4.340 0.000 0.000 0.289 147 L C -1.961 174.890 176.870 -0.032 0.000 1.046 147 L CA -2.219 52.608 54.840 -0.021 0.000 0.816 147 L CB 0.441 42.488 42.059 -0.020 0.000 1.197 147 L HN -0.217 nan 8.230 nan 0.000 0.427 148 P HA -0.034 nan 4.420 nan 0.000 0.268 148 P C 0.269 177.518 177.300 -0.086 0.000 1.208 148 P CA -0.224 62.849 63.100 -0.045 0.000 0.777 148 P CB 0.866 32.555 31.700 -0.018 0.000 0.875 149 Q N 1.106 120.803 119.800 -0.171 0.000 2.152 149 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 149 Q C 1.224 176.971 176.000 -0.422 0.000 0.985 149 Q CA 1.933 57.532 55.803 -0.341 0.000 0.863 149 Q CB -0.495 27.926 28.738 -0.528 0.000 0.904 149 Q HN 0.524 nan 8.270 nan 0.000 0.422 150 H N -0.948 118.117 119.070 -0.008 0.000 2.487 150 H HA 0.149 4.705 4.556 0.000 0.000 0.290 150 H C 1.328 176.659 175.328 0.007 0.000 1.081 150 H CA -0.207 55.838 56.048 -0.005 0.000 1.116 150 H CB 0.032 29.782 29.762 -0.020 0.000 1.560 150 H HN 0.212 nan 8.280 nan 0.000 0.548 151 L N 0.259 121.522 121.223 0.067 0.000 2.081 151 L HA -0.145 4.195 4.340 0.000 0.000 0.212 151 L C 2.400 179.336 176.870 0.108 0.000 1.080 151 L CA 1.437 56.322 54.840 0.076 0.000 0.754 151 L CB -0.367 41.715 42.059 0.038 0.000 0.893 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 G N -1.269 107.587 108.800 0.093 0.000 2.442 152 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 152 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 152 G C 1.358 176.340 174.900 0.135 0.000 1.141 152 G CA 0.257 45.420 45.100 0.104 0.000 0.763 152 G HN 0.355 nan 8.290 nan 0.000 0.554 153 Q N 0.315 120.192 119.800 0.129 0.000 2.045 153 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 153 Q C 3.058 179.162 176.000 0.173 0.000 0.991 153 Q CA 2.097 57.967 55.803 0.111 0.000 0.851 153 Q CB -1.150 27.616 28.738 0.046 0.000 0.911 153 Q HN 0.604 nan 8.270 nan 0.000 0.418 154 V N -1.823 118.193 119.914 0.170 0.000 2.667 154 V HA 0.005 4.125 4.120 0.000 0.000 0.252 154 V C 2.267 178.671 176.094 0.518 0.000 1.065 154 V CA 1.468 63.923 62.300 0.258 0.000 1.083 154 V CB -1.231 30.518 31.823 -0.122 0.000 0.692 154 V HN 0.201 nan 8.190 nan 0.000 0.468 155 A N 0.933 124.011 122.820 0.428 0.000 1.877 155 A HA -0.185 4.135 4.320 0.000 0.000 0.216 155 A C 2.390 180.161 177.584 0.312 0.000 1.186 155 A CA 2.133 54.418 52.037 0.414 0.000 0.620 155 A CB -0.621 18.503 19.000 0.206 0.000 0.822 155 A HN 0.504 nan 8.150 nan 0.000 0.443 156 R N -2.053 118.603 120.500 0.259 0.000 2.115 156 R HA -0.098 4.242 4.340 0.000 0.000 0.230 156 R C 1.880 178.359 176.300 0.297 0.000 1.111 156 R CA 1.460 57.692 56.100 0.219 0.000 0.976 156 R CB -0.622 29.782 30.300 0.173 0.000 0.870 156 R HN 0.636 nan 8.270 nan 0.000 0.445 157 Y N 0.012 120.449 120.300 0.230 0.000 2.337 157 Y HA 0.133 4.683 4.550 0.000 0.000 0.293 157 Y C 1.862 177.940 175.900 0.298 0.000 1.123 157 Y CA 0.562 58.822 58.100 0.266 0.000 1.201 157 Y CB -0.508 38.140 38.460 0.314 0.000 1.011 157 Y HN 0.112 nan 8.280 nan 0.000 0.545 158 A N 0.290 123.300 122.820 0.317 0.000 1.958 158 A HA -0.257 4.063 4.320 0.000 0.000 0.221 158 A C 2.549 180.102 177.584 -0.052 0.000 1.178 158 A CA 2.019 54.049 52.037 -0.011 0.000 0.642 158 A CB -1.708 17.223 19.000 -0.116 0.000 0.816 158 A HN 0.570 nan 8.150 nan 0.000 0.453 159 G N -0.757 108.040 108.800 -0.004 0.000 2.442 159 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 159 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 159 G C 1.386 176.273 174.900 -0.020 0.000 1.141 159 G CA 0.930 46.026 45.100 -0.006 0.000 0.763 159 G HN 0.735 nan 8.290 nan 0.000 0.554 160 Q N -0.359 119.398 119.800 -0.071 0.000 2.431 160 Q HA 0.315 4.655 4.340 0.000 0.000 0.210 160 Q C 1.425 177.337 176.000 -0.146 0.000 0.958 160 Q CA 0.121 55.864 55.803 -0.099 0.000 0.957 160 Q CB 0.127 28.814 28.738 -0.086 0.000 1.007 160 Q HN 0.472 nan 8.270 nan 0.000 0.511 161 L N -1.560 119.603 121.223 -0.100 0.000 3.076 161 L HA 0.186 4.526 4.340 0.000 0.000 0.271 161 L C 2.044 178.951 176.870 0.062 0.000 1.152 161 L CA -0.134 54.693 54.840 -0.021 0.000 0.996 161 L CB 0.112 42.160 42.059 -0.018 0.000 1.453 161 L HN 0.070 nan 8.230 nan 0.000 0.571 162 R N 1.585 122.182 120.500 0.162 0.000 2.133 162 R HA -0.259 4.081 4.340 0.000 0.000 0.245 162 R C 2.278 178.627 176.300 0.081 0.000 1.137 162 R CA 2.354 58.598 56.100 0.239 0.000 0.947 162 R CB -0.225 30.164 30.300 0.150 0.000 0.865 162 R HN 0.356 nan 8.270 nan 0.000 0.437 163 A N 0.788 123.614 122.820 0.010 0.000 1.859 163 A HA -0.235 4.085 4.320 0.000 0.000 0.217 163 A C 2.243 179.764 177.584 -0.104 0.000 1.198 163 A CA 1.740 53.752 52.037 -0.040 0.000 0.629 163 A CB -0.790 18.178 19.000 -0.053 0.000 0.830 163 A HN 0.418 nan 8.150 nan 0.000 0.446 164 R N -0.416 119.984 120.500 -0.166 0.000 2.127 164 R HA -0.116 4.224 4.340 0.000 0.000 0.238 164 R C 1.979 178.099 176.300 -0.301 0.000 1.134 164 R CA 1.723 57.638 56.100 -0.308 0.000 0.975 164 R CB -0.437 29.546 30.300 -0.528 0.000 0.865 164 R HN 0.395 nan 8.270 nan 0.000 0.447 165 V N 0.868 120.658 119.914 -0.206 0.000 2.358 165 V HA -0.214 3.906 4.120 0.000 0.000 0.246 165 V C 2.018 178.050 176.094 -0.104 0.000 1.047 165 V CA 1.785 63.940 62.300 -0.242 0.000 1.035 165 V CB -0.309 31.223 31.823 -0.485 0.000 0.658 165 V HN 0.229 nan 8.190 nan 0.000 0.452 166 K N 0.310 120.674 120.400 -0.060 0.000 2.211 166 K HA -0.121 4.199 4.320 0.000 0.000 0.203 166 K C 2.112 178.667 176.600 -0.075 0.000 1.050 166 K CA 1.017 57.292 56.287 -0.020 0.000 0.945 166 K CB -0.258 32.245 32.500 0.006 0.000 0.732 166 K HN 0.389 nan 8.250 nan 0.000 0.451 167 K N 0.778 121.094 120.400 -0.141 0.000 2.062 167 K HA -0.128 4.192 4.320 0.000 0.000 0.205 167 K C 1.713 178.163 176.600 -0.250 0.000 1.051 167 K CA 1.360 57.541 56.287 -0.176 0.000 0.941 167 K CB 0.168 32.551 32.500 -0.196 0.000 0.719 167 K HN 0.177 nan 8.250 nan 0.000 0.440 168 Q N -0.944 118.614 119.800 -0.403 0.000 2.302 168 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 168 Q C -0.297 175.247 176.000 -0.760 0.000 0.936 168 Q CA 0.436 55.847 55.803 -0.652 0.000 0.886 168 Q CB 0.461 28.633 28.738 -0.944 0.000 0.986 168 Q HN 0.147 nan 8.270 nan 0.000 0.487 169 F N -0.507 119.367 119.950 -0.126 0.000 2.366 169 F HA 0.444 4.971 4.527 0.000 0.000 0.366 169 F C 0.463 176.222 175.800 -0.068 0.000 1.096 169 F CA -0.812 57.130 58.000 -0.097 0.000 1.060 169 F CB 1.248 40.167 39.000 -0.134 0.000 1.282 169 F HN -0.105 nan 8.300 nan 0.000 0.450 170 A N 1.486 124.360 122.820 0.090 0.000 2.251 170 A HA 0.115 4.435 4.320 0.000 0.000 0.209 170 A C 0.949 178.570 177.584 0.062 0.000 1.187 170 A CA 0.438 52.505 52.037 0.051 0.000 0.823 170 A CB -0.529 18.480 19.000 0.015 0.000 0.846 170 A HN 0.580 nan 8.150 nan 0.000 0.486 171 T N -4.462 110.142 114.554 0.084 0.000 2.824 171 T HA 0.482 4.832 4.350 0.000 0.000 0.280 171 T C 0.806 175.546 174.700 0.066 0.000 0.995 171 T CA -0.579 61.559 62.100 0.064 0.000 1.009 171 T CB 1.253 70.154 68.868 0.056 0.000 0.955 171 T HN -0.058 nan 8.240 nan 0.000 0.452 172 M N 3.086 122.722 119.600 0.060 0.000 2.089 172 M HA 0.056 4.536 4.480 0.000 0.000 0.257 172 M C 2.378 178.718 176.300 0.066 0.000 1.071 172 M CA 2.188 57.529 55.300 0.069 0.000 1.096 172 M CB -1.293 31.342 32.600 0.059 0.000 1.330 172 M HN 0.964 nan 8.290 nan 0.000 0.403 173 G N -1.554 107.275 108.800 0.049 0.000 2.448 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 173 G C 1.530 176.439 174.900 0.015 0.000 1.127 173 G CA 0.847 45.970 45.100 0.038 0.000 0.766 173 G HN 0.546 nan 8.290 nan 0.000 0.552 174 E N -0.111 120.091 120.200 0.004 0.000 2.076 174 E HA 0.007 4.357 4.350 0.000 0.000 0.190 174 E C 2.755 179.243 176.600 -0.187 0.000 0.979 174 E CA 0.204 56.559 56.400 -0.075 0.000 0.807 174 E CB -0.008 29.698 29.700 0.010 0.000 0.761 174 E HN 0.296 nan 8.360 nan 0.000 0.454 175 R N 0.428 120.887 120.500 -0.069 0.000 2.115 175 R HA -0.042 4.298 4.340 0.000 0.000 0.230 175 R C 2.408 178.723 176.300 0.025 0.000 1.111 175 R CA 0.688 56.732 56.100 -0.093 0.000 0.976 175 R CB -0.109 30.231 30.300 0.067 0.000 0.870 175 R HN 0.030 nan 8.270 nan 0.000 0.445 176 R N 1.057 121.632 120.500 0.125 0.000 2.066 176 R HA -0.081 4.259 4.340 0.000 0.000 0.232 176 R C 2.034 178.422 176.300 0.147 0.000 1.131 176 R CA 1.355 57.588 56.100 0.223 0.000 0.955 176 R CB 0.030 30.423 30.300 0.154 0.000 0.851 176 R HN 0.092 nan 8.270 nan 0.000 0.432 177 R N -0.699 119.816 120.500 0.025 0.000 2.152 177 R HA -0.141 4.199 4.340 0.000 0.000 0.232 177 R C 2.033 178.278 176.300 -0.092 0.000 1.117 177 R CA 1.471 57.556 56.100 -0.024 0.000 0.981 177 R CB -0.328 29.934 30.300 -0.064 0.000 0.870 177 R HN 0.224 nan 8.270 nan 0.000 0.451 178 F N -0.268 119.462 119.950 -0.366 0.000 2.084 178 F HA -0.195 4.332 4.527 0.000 0.000 0.296 178 F C 1.524 177.130 175.800 -0.323 0.000 1.111 178 F CA 1.455 59.136 58.000 -0.531 0.000 1.224 178 F CB -0.305 38.151 39.000 -0.906 0.000 0.991 178 F HN -0.008 nan 8.300 nan 0.000 0.471 179 W N 1.043 122.400 121.300 0.094 0.000 2.342 179 W HA -0.149 4.511 4.660 0.000 0.000 0.297 179 W C 2.369 178.992 176.519 0.173 0.000 1.213 179 W CA 1.160 58.558 57.345 0.089 0.000 1.251 179 W CB -0.493 29.148 29.460 0.302 0.000 1.136 179 W HN 0.086 nan 8.180 nan 0.000 0.526 180 E N 0.494 120.886 120.200 0.319 0.000 2.085 180 E HA -0.254 4.096 4.350 0.000 0.000 0.194 180 E C 2.059 178.723 176.600 0.107 0.000 0.994 180 E CA 1.235 57.773 56.400 0.230 0.000 0.801 180 E CB -0.330 29.445 29.700 0.125 0.000 0.743 180 E HN 0.234 nan 8.360 nan 0.000 0.453 181 K N 0.407 120.775 120.400 -0.054 0.000 2.103 181 K HA -0.132 4.188 4.320 0.000 0.000 0.204 181 K C 2.049 178.535 176.600 -0.190 0.000 1.052 181 K CA 0.720 56.917 56.287 -0.150 0.000 0.945 181 K CB -0.119 32.219 32.500 -0.270 0.000 0.722 181 K HN 0.055 nan 8.250 nan 0.000 0.443 182 F N 0.714 120.379 119.950 -0.474 0.000 2.134 182 F HA -0.140 4.388 4.527 0.000 0.000 0.299 182 F C 1.512 177.156 175.800 -0.261 0.000 1.097 182 F CA 1.484 59.188 58.000 -0.493 0.000 1.264 182 F CB -0.301 38.315 39.000 -0.639 0.000 1.001 182 F HN -0.050 nan 8.300 nan 0.000 0.479 183 F N -0.267 119.749 119.950 0.110 0.000 2.604 183 F HA -0.023 4.504 4.527 0.000 0.000 0.298 183 F C 1.693 177.453 175.800 -0.067 0.000 1.131 183 F CA 0.591 58.602 58.000 0.017 0.000 1.457 183 F CB -0.097 39.000 39.000 0.161 0.000 1.095 183 F HN -0.026 nan 8.300 nan 0.000 0.574 184 V N -3.455 116.492 119.914 0.055 0.000 3.214 184 V HA 0.238 4.358 4.120 0.000 0.000 0.330 184 V C 0.247 176.306 176.094 -0.058 0.000 1.403 184 V CA -0.425 61.882 62.300 0.013 0.000 1.143 184 V CB -0.473 31.364 31.823 0.023 0.000 1.098 184 V HN 0.164 nan 8.190 nan 0.000 0.463 185 N N 2.371 120.987 118.700 -0.140 0.000 2.555 185 N HA 0.133 4.873 4.740 0.000 0.000 0.244 185 N C 0.360 175.790 175.510 -0.134 0.000 1.114 185 N CA 0.145 53.099 53.050 -0.160 0.000 0.963 185 N CB 0.992 39.331 38.487 -0.245 0.000 1.276 185 N HN 0.406 nan 8.380 nan 0.000 0.510 186 D N 2.575 122.929 120.400 -0.075 0.000 2.183 186 D HA -0.067 4.573 4.640 0.000 0.000 0.203 186 D C 1.417 177.686 176.300 -0.052 0.000 0.969 186 D CA 0.805 54.779 54.000 -0.044 0.000 0.842 186 D CB 0.494 41.283 40.800 -0.019 0.000 0.957 186 D HN 0.545 nan 8.370 nan 0.000 0.484 187 R N 0.232 120.692 120.500 -0.068 0.000 2.075 187 R HA -0.086 4.254 4.340 0.000 0.000 0.232 187 R C 2.299 178.541 176.300 -0.097 0.000 1.126 187 R CA 0.502 56.556 56.100 -0.076 0.000 0.963 187 R CB -0.343 29.910 30.300 -0.078 0.000 0.858 187 R HN 0.108 nan 8.270 nan 0.000 0.435 188 L N 0.894 122.048 121.223 -0.116 0.000 2.017 188 L HA -0.081 4.259 4.340 0.000 0.000 0.208 188 L C 2.243 179.021 176.870 -0.154 0.000 1.073 188 L CA 2.024 56.782 54.840 -0.136 0.000 0.745 188 L CB -0.780 41.181 42.059 -0.164 0.000 0.894 188 L HN 0.126 nan 8.230 nan 0.000 0.432 189 A N -0.935 121.805 122.820 -0.134 0.000 1.883 189 A HA -0.305 4.015 4.320 0.000 0.000 0.217 189 A C 2.294 179.803 177.584 -0.125 0.000 1.186 189 A CA 1.959 53.943 52.037 -0.088 0.000 0.624 189 A CB -0.811 18.186 19.000 -0.004 0.000 0.822 189 A HN 0.608 nan 8.150 nan 0.000 0.444 190 Q N 0.124 119.855 119.800 -0.115 0.000 2.050 190 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 190 Q C 2.272 178.142 176.000 -0.217 0.000 0.980 190 Q CA 2.269 57.955 55.803 -0.195 0.000 0.840 190 Q CB -0.513 28.174 28.738 -0.086 0.000 0.898 190 Q HN 0.558 nan 8.270 nan 0.000 0.424 191 S N 0.029 115.634 115.700 -0.159 0.000 2.370 191 S HA -0.141 4.329 4.470 0.000 0.000 0.226 191 S C 1.793 176.293 174.600 -0.167 0.000 1.033 191 S CA 1.296 59.409 58.200 -0.146 0.000 1.011 191 S CB -0.367 62.759 63.200 -0.123 0.000 0.852 191 S HN 0.373 nan 8.310 nan 0.000 0.457 192 L N 0.797 121.902 121.223 -0.197 0.000 2.083 192 L HA -0.119 4.221 4.340 0.000 0.000 0.209 192 L C 2.677 179.442 176.870 -0.176 0.000 1.083 192 L CA 1.195 55.913 54.840 -0.203 0.000 0.752 192 L CB -0.540 41.381 42.059 -0.230 0.000 0.899 192 L HN 0.337 nan 8.230 nan 0.000 0.433 193 A N -0.363 122.311 122.820 -0.243 0.000 2.014 193 A HA -0.133 4.188 4.320 0.000 0.000 0.218 193 A C 1.848 179.309 177.584 -0.204 0.000 1.163 193 A CA 1.288 53.158 52.037 -0.279 0.000 0.652 193 A CB -0.370 18.221 19.000 -0.681 0.000 0.808 193 A HN 0.406 nan 8.150 nan 0.000 0.449 194 N N -0.316 118.271 118.700 -0.187 0.000 2.463 194 N HA 0.156 4.896 4.740 0.000 0.000 0.181 194 N C 0.779 176.236 175.510 -0.089 0.000 1.078 194 N CA 0.968 53.944 53.050 -0.123 0.000 0.902 194 N CB -0.136 38.284 38.487 -0.111 0.000 0.970 194 N HN 0.634 nan 8.380 nan 0.000 0.451 195 A N 0.882 123.645 122.820 -0.094 0.000 2.739 195 A HA -0.194 4.126 4.320 0.000 0.000 0.296 195 A C -0.151 177.398 177.584 -0.059 0.000 1.488 195 A CA 0.762 52.758 52.037 -0.068 0.000 0.746 195 A CB -2.037 16.935 19.000 -0.048 0.000 1.047 195 A HN 0.267 nan 8.150 nan 0.000 0.477 196 D N -0.268 120.089 120.400 -0.071 0.000 2.505 196 D HA 0.394 5.034 4.640 0.000 0.000 0.242 196 D C 0.983 177.251 176.300 -0.054 0.000 1.136 196 D CA -0.118 53.847 54.000 -0.058 0.000 0.954 196 D CB 0.312 41.072 40.800 -0.066 0.000 1.002 196 D HN 0.541 nan 8.370 nan 0.000 0.512 197 E N 1.990 122.167 120.200 -0.038 0.000 2.097 197 E HA -0.214 4.136 4.350 0.000 0.000 0.196 197 E C 1.347 177.940 176.600 -0.013 0.000 1.000 197 E CA 1.241 57.626 56.400 -0.025 0.000 0.804 197 E CB 0.415 30.110 29.700 -0.008 0.000 0.740 197 E HN 0.358 nan 8.360 nan 0.000 0.454 198 K N -0.269 120.124 120.400 -0.012 0.000 2.057 198 K HA -0.118 4.202 4.320 0.000 0.000 0.207 198 K C 2.119 178.714 176.600 -0.008 0.000 1.049 198 K CA 1.095 57.380 56.287 -0.004 0.000 0.931 198 K CB -0.116 32.380 32.500 -0.006 0.000 0.714 198 K HN 0.093 nan 8.250 nan 0.000 0.440 199 A N 0.961 123.765 122.820 -0.028 0.000 1.930 199 A HA -0.106 4.214 4.320 0.000 0.000 0.217 199 A C 2.333 179.898 177.584 -0.032 0.000 1.175 199 A CA 1.270 53.284 52.037 -0.038 0.000 0.627 199 A CB -0.567 18.396 19.000 -0.062 0.000 0.815 199 A HN 0.071 nan 8.150 nan 0.000 0.443 200 V N 0.980 120.869 119.914 -0.042 0.000 2.343 200 V HA -0.254 3.866 4.120 0.000 0.000 0.247 200 V C 2.288 178.404 176.094 0.037 0.000 1.051 200 V CA 2.068 64.338 62.300 -0.050 0.000 1.036 200 V CB -0.859 30.899 31.823 -0.109 0.000 0.654 200 V HN 0.575 nan 8.190 nan 0.000 0.451 201 N N 0.243 118.974 118.700 0.052 0.000 2.171 201 N HA -0.071 4.669 4.740 0.000 0.000 0.184 201 N C 1.976 177.543 175.510 0.095 0.000 1.021 201 N CA 1.518 54.627 53.050 0.097 0.000 0.854 201 N CB -0.226 38.304 38.487 0.072 0.000 0.994 201 N HN 0.474 nan 8.380 nan 0.000 0.426 202 A N 0.825 123.678 122.820 0.055 0.000 1.865 202 A HA -0.132 4.188 4.320 0.000 0.000 0.217 202 A C 2.367 179.986 177.584 0.058 0.000 1.191 202 A CA 2.085 54.151 52.037 0.047 0.000 0.623 202 A CB -1.173 17.836 19.000 0.015 0.000 0.826 202 A HN 0.270 nan 8.150 nan 0.000 0.444 203 T N -0.349 114.228 114.554 0.039 0.000 2.881 203 T HA -0.085 4.265 4.350 0.000 0.000 0.270 203 T C 1.924 176.675 174.700 0.085 0.000 1.068 203 T CA 1.789 63.908 62.100 0.032 0.000 1.131 203 T CB -0.399 68.463 68.868 -0.011 0.000 0.871 203 T HN 0.586 nan 8.240 nan 0.000 0.479 204 T N 1.370 116.021 114.554 0.162 0.000 2.732 204 T HA -0.046 4.305 4.350 0.000 0.000 0.261 204 T C 1.989 176.883 174.700 0.323 0.000 1.040 204 T CA 1.032 63.301 62.100 0.283 0.000 1.145 204 T CB -0.223 68.895 68.868 0.417 0.000 0.866 204 T HN 0.261 nan 8.240 nan 0.000 0.427 205 E N 1.114 121.490 120.200 0.292 0.000 2.085 205 E HA -0.104 4.246 4.350 0.000 0.000 0.194 205 E C 2.222 178.973 176.600 0.252 0.000 0.994 205 E CA 1.036 57.622 56.400 0.311 0.000 0.801 205 E CB -0.175 29.633 29.700 0.179 0.000 0.743 205 E HN 0.337 nan 8.360 nan 0.000 0.453 206 R N -0.048 120.542 120.500 0.150 0.000 2.127 206 R HA -0.107 4.233 4.340 0.000 0.000 0.238 206 R C 2.095 178.444 176.300 0.081 0.000 1.134 206 R CA 1.157 57.318 56.100 0.102 0.000 0.975 206 R CB -0.288 30.048 30.300 0.060 0.000 0.865 206 R HN 0.226 nan 8.270 nan 0.000 0.447 207 L N -0.493 120.744 121.223 0.024 0.000 2.191 207 L HA -0.125 4.215 4.340 0.000 0.000 0.212 207 L C 1.618 178.477 176.870 -0.019 0.000 1.103 207 L CA 1.186 55.959 54.840 -0.111 0.000 0.769 207 L CB -0.223 41.657 42.059 -0.298 0.000 0.908 207 L HN 0.228 nan 8.230 nan 0.000 0.438 208 F N -1.508 118.598 119.950 0.260 0.000 2.582 208 F HA -0.043 4.484 4.527 0.000 0.000 0.290 208 F C 2.807 178.686 175.800 0.130 0.000 1.115 208 F CA 0.732 58.870 58.000 0.231 0.000 1.445 208 F CB -0.243 38.811 39.000 0.090 0.000 1.126 208 F HN 0.014 nan 8.300 nan 0.000 0.574 209 S N 0.452 116.313 115.700 0.268 0.000 2.395 209 S HA -0.112 4.358 4.470 0.000 0.000 0.225 209 S C 0.854 175.523 174.600 0.114 0.000 1.027 209 S CA 0.162 58.456 58.200 0.156 0.000 0.965 209 S CB -0.782 62.493 63.200 0.124 0.000 0.812 209 S HN 0.487 nan 8.310 nan 0.000 0.482 210 E N 1.802 122.069 120.200 0.111 0.000 2.374 210 E HA 0.374 4.724 4.350 0.000 0.000 0.260 210 E C -2.713 173.914 176.600 0.046 0.000 1.101 210 E CA -2.247 54.196 56.400 0.073 0.000 0.907 210 E CB -0.297 29.454 29.700 0.085 0.000 1.014 210 E HN 0.162 nan 8.360 nan 0.000 0.427 211 P HA -0.077 nan 4.420 nan 0.000 0.266 211 P C 0.437 177.709 177.300 -0.047 0.000 1.195 211 P CA -0.266 62.747 63.100 -0.145 0.000 0.768 211 P CB 0.455 31.838 31.700 -0.528 0.000 0.838 212 L N 3.034 124.274 121.223 0.029 0.000 2.021 212 L HA -0.235 4.105 4.340 0.000 0.000 0.215 212 L C 1.477 178.337 176.870 -0.018 0.000 1.074 212 L CA 2.056 56.896 54.840 0.000 0.000 0.760 212 L CB -0.843 41.190 42.059 -0.044 0.000 0.889 212 L HN 0.397 nan 8.230 nan 0.000 0.433 213 D N -1.909 118.498 120.400 0.012 0.000 2.363 213 D HA -0.047 4.593 4.640 0.000 0.000 0.226 213 D C 0.153 176.583 176.300 0.217 0.000 1.020 213 D CA 0.305 54.356 54.000 0.085 0.000 0.892 213 D CB -0.053 40.808 40.800 0.103 0.000 0.900 213 D HN 0.550 nan 8.370 nan 0.000 0.531 214 H N -0.123 118.944 119.070 -0.004 0.000 2.467 214 H HA 0.376 4.932 4.556 0.000 0.000 0.331 214 H C 0.181 175.496 175.328 -0.021 0.000 1.120 214 H CA -0.544 55.502 56.048 -0.003 0.000 1.270 214 H CB 1.068 30.838 29.762 0.013 0.000 1.466 214 H HN -0.220 nan 8.280 nan 0.000 0.504 215 R N 1.211 121.752 120.500 0.069 0.000 2.635 215 R HA 0.194 4.534 4.340 0.000 0.000 0.393 215 R C 0.182 176.483 176.300 0.002 0.000 1.070 215 R CA -0.465 55.642 56.100 0.012 0.000 1.118 215 R CB 0.711 31.003 30.300 -0.013 0.000 1.341 215 R HN 0.627 nan 8.270 nan 0.000 0.628 216 G N 1.492 110.301 108.800 0.015 0.000 2.254 216 G HA2 0.258 4.218 3.960 0.000 0.000 0.253 216 G HA3 0.258 4.218 3.960 0.000 0.000 0.253 216 G C -0.175 174.736 174.900 0.019 0.000 1.246 216 G CA 0.218 45.322 45.100 0.006 0.000 0.946 216 G HN 0.487 nan 8.290 nan 0.000 0.474 217 E N -0.020 120.193 120.200 0.021 0.000 2.417 217 E HA 0.482 4.832 4.350 0.000 0.000 0.280 217 E C -1.928 174.703 176.600 0.053 0.000 1.112 217 E CA -1.046 55.380 56.400 0.043 0.000 0.863 217 E CB 1.293 31.008 29.700 0.026 0.000 1.346 217 E HN 0.290 nan 8.360 nan 0.000 0.443 218 V N 1.120 121.090 119.914 0.094 0.000 2.588 218 V HA 0.521 4.641 4.120 0.000 0.000 0.304 218 V C -0.882 175.272 176.094 0.101 0.000 1.042 218 V CA -0.732 61.619 62.300 0.084 0.000 0.877 218 V CB 1.727 33.597 31.823 0.079 0.000 0.996 218 V HN 0.572 nan 8.190 nan 0.000 0.425 219 V N 5.826 125.774 119.914 0.055 0.000 2.483 219 V HA 0.454 4.574 4.120 0.000 0.000 0.297 219 V C -0.585 175.517 176.094 0.014 0.000 1.027 219 V CA -0.620 61.705 62.300 0.043 0.000 0.855 219 V CB 1.714 33.550 31.823 0.021 0.000 0.995 219 V HN 0.598 nan 8.190 nan 0.000 0.424 220 L N 5.807 127.026 121.223 -0.006 0.000 2.281 220 L HA 0.527 4.867 4.340 0.000 0.000 0.285 220 L C -0.143 176.681 176.870 -0.076 0.000 1.074 220 L CA 0.367 55.174 54.840 -0.055 0.000 0.817 220 L CB 1.539 43.528 42.059 -0.116 0.000 1.168 220 L HN 0.461 nan 8.230 nan 0.000 0.434 221 V N 3.131 123.012 119.914 -0.054 0.000 2.487 221 V HA 0.599 4.719 4.120 0.000 0.000 0.298 221 V C 0.510 176.576 176.094 -0.047 0.000 1.028 221 V CA -0.830 61.440 62.300 -0.050 0.000 0.860 221 V CB 1.705 33.515 31.823 -0.022 0.000 0.991 221 V HN 0.816 nan 8.190 nan 0.000 0.427 222 G N 2.749 111.512 108.800 -0.061 0.000 2.338 222 G HA2 0.476 4.436 3.960 0.000 0.000 0.295 222 G HA3 0.476 4.436 3.960 0.000 0.000 0.295 222 G C 0.771 175.661 174.900 -0.017 0.000 1.132 222 G CA 0.314 45.388 45.100 -0.043 0.000 0.922 222 G HN 1.039 nan 8.290 nan 0.000 0.427 223 A N 2.083 124.904 122.820 0.002 0.000 2.123 223 A HA 0.569 4.889 4.320 0.000 0.000 0.214 223 A C 1.633 179.220 177.584 0.004 0.000 1.152 223 A CA 1.309 53.350 52.037 0.008 0.000 0.728 223 A CB -0.619 18.396 19.000 0.025 0.000 0.814 223 A HN 2.392 nan 8.150 nan 0.000 0.464 224 G N -1.089 107.714 108.800 0.005 0.000 2.710 224 G HA2 -0.108 3.852 3.960 0.000 0.000 0.668 224 G HA3 -0.108 3.852 3.960 0.000 0.000 0.668 224 G C -1.669 173.227 174.900 -0.006 0.000 1.320 224 G CA -0.200 44.898 45.100 -0.003 0.000 0.860 224 G HN 0.123 nan 8.290 nan 0.000 0.538 225 P HA 0.139 nan 4.420 nan 0.000 0.233 225 P C 1.328 178.592 177.300 -0.060 0.000 1.167 225 P CA 2.465 65.535 63.100 -0.050 0.000 0.770 225 P CB 0.334 31.974 31.700 -0.101 0.000 0.837 226 G N -0.830 107.933 108.800 -0.062 0.000 4.205 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.200 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.200 226 G C -0.376 174.499 174.900 -0.042 0.000 1.190 226 G CA -0.226 44.847 45.100 -0.046 0.000 0.861 226 G HN 0.296 nan 8.290 nan 0.000 0.326 227 D N 2.231 122.585 120.400 -0.077 0.000 2.451 227 D HA 0.460 5.100 4.640 0.000 0.000 0.254 227 D C 1.711 178.014 176.300 0.004 0.000 1.204 227 D CA 0.707 54.692 54.000 -0.026 0.000 0.896 227 D CB 1.288 42.057 40.800 -0.051 0.000 1.136 227 D HN 0.476 nan 8.370 nan 0.000 0.499 228 A N 3.784 126.617 122.820 0.022 0.000 2.024 228 A HA -0.088 4.232 4.320 0.000 0.000 0.220 228 A C 2.047 179.649 177.584 0.030 0.000 1.164 228 A CA 1.676 53.724 52.037 0.020 0.000 0.643 228 A CB -0.541 18.470 19.000 0.019 0.000 0.806 228 A HN 0.655 nan 8.150 nan 0.000 0.451 229 G N -1.141 107.691 108.800 0.054 0.000 2.559 229 G HA2 0.066 4.026 3.960 0.000 0.000 0.216 229 G HA3 0.066 4.026 3.960 0.000 0.000 0.216 229 G C 1.001 175.937 174.900 0.060 0.000 1.126 229 G CA 0.647 45.786 45.100 0.065 0.000 0.778 229 G HN 0.369 nan 8.290 nan 0.000 0.543 230 L N -0.158 121.092 121.223 0.045 0.000 2.567 230 L HA 0.387 4.727 4.340 0.000 0.000 0.225 230 L C 1.057 177.937 176.870 0.016 0.000 1.119 230 L CA -0.555 54.305 54.840 0.034 0.000 0.871 230 L CB -0.819 41.245 42.059 0.008 0.000 1.036 230 L HN 0.164 nan 8.230 nan 0.000 0.459 231 L N 0.303 121.533 121.223 0.011 0.000 2.483 231 L HA 0.189 4.529 4.340 0.000 0.000 0.275 231 L C 0.956 177.828 176.870 0.003 0.000 1.220 231 L CA 0.288 55.130 54.840 0.003 0.000 0.833 231 L CB 0.554 42.613 42.059 0.000 0.000 1.102 231 L HN 0.390 nan 8.230 nan 0.000 0.490 232 T N 1.389 115.941 114.554 -0.004 0.000 2.899 232 T HA 0.295 4.645 4.350 0.000 0.000 0.284 232 T C 1.302 175.996 174.700 -0.009 0.000 1.004 232 T CA -0.747 61.350 62.100 -0.006 0.000 1.043 232 T CB 0.796 69.656 68.868 -0.012 0.000 1.013 232 T HN 0.481 nan 8.240 nan 0.000 0.518 233 L N 0.987 122.203 121.223 -0.011 0.000 2.042 233 L HA 0.018 4.358 4.340 0.000 0.000 0.210 233 L C 2.719 179.579 176.870 -0.017 0.000 1.076 233 L CA 1.803 56.634 54.840 -0.015 0.000 0.749 233 L CB -1.076 40.971 42.059 -0.020 0.000 0.893 233 L HN 0.839 nan 8.230 nan 0.000 0.432 234 K N -0.701 119.688 120.400 -0.018 0.000 2.097 234 K HA -0.110 4.210 4.320 0.000 0.000 0.205 234 K C 2.110 178.701 176.600 -0.015 0.000 1.050 234 K CA 1.153 57.431 56.287 -0.016 0.000 0.938 234 K CB -0.403 32.088 32.500 -0.014 0.000 0.718 234 K HN 0.367 nan 8.250 nan 0.000 0.442 235 G N 1.664 110.454 108.800 -0.016 0.000 2.418 235 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 235 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 235 G C 1.445 176.337 174.900 -0.014 0.000 1.158 235 G CA 0.821 45.911 45.100 -0.016 0.000 0.771 235 G HN 0.338 nan 8.290 nan 0.000 0.545 236 L N -0.268 120.948 121.223 -0.012 0.000 2.056 236 L HA -0.044 4.296 4.340 0.000 0.000 0.207 236 L C 3.019 179.882 176.870 -0.012 0.000 1.078 236 L CA 1.544 56.377 54.840 -0.012 0.000 0.749 236 L CB -0.261 41.792 42.059 -0.010 0.000 0.901 236 L HN 0.256 nan 8.230 nan 0.000 0.433 237 Q N -0.748 119.045 119.800 -0.012 0.000 2.096 237 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 237 Q C 2.265 178.260 176.000 -0.010 0.000 0.982 237 Q CA 1.787 57.583 55.803 -0.011 0.000 0.850 237 Q CB -0.077 28.654 28.738 -0.013 0.000 0.901 237 Q HN 0.527 nan 8.270 nan 0.000 0.422 238 Q N 0.272 120.066 119.800 -0.010 0.000 2.046 238 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 238 Q C 2.136 178.131 176.000 -0.009 0.000 0.975 238 Q CA 1.198 56.995 55.803 -0.009 0.000 0.836 238 Q CB -0.247 28.485 28.738 -0.009 0.000 0.896 238 Q HN 0.460 nan 8.270 nan 0.000 0.428 239 I N 1.053 121.616 120.570 -0.011 0.000 2.361 239 I HA -0.272 3.898 4.170 0.000 0.000 0.251 239 I C 2.167 178.275 176.117 -0.015 0.000 1.133 239 I CA 1.081 62.373 61.300 -0.014 0.000 1.413 239 I CB -0.143 37.845 38.000 -0.020 0.000 1.073 239 I HN 0.244 nan 8.210 nan 0.000 0.424 240 Q N -0.270 119.523 119.800 -0.013 0.000 2.472 240 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 240 Q C 1.499 177.495 176.000 -0.007 0.000 0.958 240 Q CA 0.691 56.487 55.803 -0.011 0.000 0.932 240 Q CB 0.173 28.905 28.738 -0.009 0.000 1.007 240 Q HN 0.390 nan 8.270 nan 0.000 0.508 241 Q N -0.523 119.273 119.800 -0.006 0.000 2.217 241 Q HA 0.248 4.588 4.340 0.000 0.000 0.217 241 Q C -0.503 175.494 176.000 -0.004 0.000 0.844 241 Q CA -0.146 55.655 55.803 -0.004 0.000 0.957 241 Q CB 0.881 29.617 28.738 -0.004 0.000 1.127 241 Q HN 0.246 nan 8.270 nan 0.000 0.503 242 A N 0.282 123.100 122.820 -0.005 0.000 2.445 242 A HA 0.122 4.442 4.320 0.000 0.000 0.242 242 A C 0.347 177.930 177.584 -0.002 0.000 1.075 242 A CA 0.069 52.105 52.037 -0.002 0.000 0.777 242 A CB 0.306 19.305 19.000 -0.000 0.000 1.013 242 A HN 0.222 nan 8.150 nan 0.000 0.493 243 D N 0.184 120.583 120.400 -0.001 0.000 2.277 243 D HA 0.167 4.807 4.640 0.000 0.000 0.209 243 D C 0.155 176.458 176.300 0.005 0.000 0.970 243 D CA 1.047 55.047 54.000 -0.001 0.000 0.874 243 D CB 0.397 41.193 40.800 -0.007 0.000 0.982 243 D HN 0.523 nan 8.370 nan 0.000 0.504 244 I N 0.513 121.089 120.570 0.010 0.000 2.752 244 I HA 0.231 4.401 4.170 0.000 0.000 0.295 244 I C -1.831 174.308 176.117 0.036 0.000 1.219 244 I CA -0.706 60.608 61.300 0.024 0.000 1.030 244 I CB 2.518 40.532 38.000 0.023 0.000 1.259 244 I HN -0.417 nan 8.210 nan 0.000 0.423 245 V N 7.340 127.291 119.914 0.061 0.000 2.444 245 V HA 0.408 4.528 4.120 0.000 0.000 0.294 245 V C -0.524 175.684 176.094 0.190 0.000 1.022 245 V CA -0.637 61.716 62.300 0.088 0.000 0.850 245 V CB 1.722 33.567 31.823 0.037 0.000 0.992 245 V HN 0.437 nan 8.190 nan 0.000 0.426 246 V N 6.815 126.830 119.914 0.168 0.000 2.311 246 V HA 0.495 4.615 4.120 0.000 0.000 0.275 246 V C -0.473 175.752 176.094 0.219 0.000 1.022 246 V CA -0.542 61.859 62.300 0.167 0.000 0.830 246 V CB 0.315 32.173 31.823 0.057 0.000 1.012 246 V HN 0.867 nan 8.190 nan 0.000 0.452 247 Y N 2.350 122.684 120.300 0.056 0.000 2.633 247 Y HA 0.921 5.471 4.550 0.000 0.000 0.339 247 Y C -0.364 175.590 175.900 0.090 0.000 1.045 247 Y CA -1.350 56.795 58.100 0.076 0.000 1.098 247 Y CB 1.529 40.053 38.460 0.106 0.000 1.296 247 Y HN 0.619 nan 8.280 nan 0.000 0.494 248 D N -0.616 119.807 120.400 0.037 0.000 2.654 248 D HA 0.359 4.999 4.640 0.000 0.000 0.255 248 D C 0.532 176.990 176.300 0.262 0.000 1.101 248 D CA -1.038 52.929 54.000 -0.055 0.000 1.116 248 D CB 1.165 41.924 40.800 -0.067 0.000 1.348 248 D HN 0.461 nan 8.370 nan 0.000 0.609 249 R N -0.577 120.104 120.500 0.302 0.000 2.148 249 R HA 0.152 4.492 4.340 0.000 0.000 0.227 249 R C 1.344 177.761 176.300 0.195 0.000 1.103 249 R CA 1.136 57.435 56.100 0.331 0.000 0.983 249 R CB -0.640 29.834 30.300 0.291 0.000 0.874 249 R HN 0.593 nan 8.270 nan 0.000 0.451 250 L N 0.512 121.822 121.223 0.145 0.000 2.675 250 L HA 0.123 4.463 4.340 0.000 0.000 0.239 250 L C -0.330 176.605 176.870 0.108 0.000 1.151 250 L CA -0.188 54.716 54.840 0.107 0.000 0.905 250 L CB 0.185 42.297 42.059 0.088 0.000 1.057 250 L HN -0.085 nan 8.230 nan 0.000 0.435 251 V N -0.656 119.353 119.914 0.157 0.000 2.407 251 V HA 0.154 4.274 4.120 0.000 0.000 0.278 251 V C 0.766 176.930 176.094 0.118 0.000 1.037 251 V CA -0.192 62.195 62.300 0.145 0.000 0.900 251 V CB 1.578 33.538 31.823 0.228 0.000 0.983 251 V HN 0.118 nan 8.190 nan 0.000 0.459 252 S N 2.605 118.341 115.700 0.060 0.000 2.584 252 S HA 0.044 4.514 4.470 0.000 0.000 0.270 252 S C 1.118 175.728 174.600 0.016 0.000 1.346 252 S CA -0.447 57.773 58.200 0.034 0.000 1.018 252 S CB 0.545 63.752 63.200 0.012 0.000 0.899 252 S HN 0.848 nan 8.310 nan 0.000 0.542 253 D N 1.410 121.813 120.400 0.006 0.000 2.117 253 D HA -0.094 4.546 4.640 0.000 0.000 0.198 253 D C 1.310 177.596 176.300 -0.024 0.000 0.982 253 D CA 1.098 55.089 54.000 -0.015 0.000 0.828 253 D CB -0.178 40.615 40.800 -0.013 0.000 0.967 253 D HN 0.538 nan 8.370 nan 0.000 0.464 254 D N 0.645 121.038 120.400 -0.011 0.000 2.149 254 D HA -0.123 4.517 4.640 0.000 0.000 0.198 254 D C 2.186 178.476 176.300 -0.017 0.000 0.990 254 D CA 0.372 54.367 54.000 -0.009 0.000 0.839 254 D CB 0.007 40.810 40.800 0.005 0.000 0.948 254 D HN 0.228 nan 8.370 nan 0.000 0.460 255 I N 0.800 121.359 120.570 -0.018 0.000 2.252 255 I HA -0.176 3.994 4.170 0.000 0.000 0.245 255 I C 2.217 178.300 176.117 -0.057 0.000 1.102 255 I CA 0.781 62.065 61.300 -0.026 0.000 1.385 255 I CB -0.612 37.380 38.000 -0.014 0.000 1.064 255 I HN 0.047 nan 8.210 nan 0.000 0.414 256 M N 0.516 120.063 119.600 -0.088 0.000 2.374 256 M HA -0.124 4.356 4.480 0.000 0.000 0.264 256 M C 1.568 177.801 176.300 -0.113 0.000 1.067 256 M CA 1.069 56.275 55.300 -0.156 0.000 1.103 256 M CB -1.424 31.029 32.600 -0.245 0.000 1.402 256 M HN 0.258 nan 8.290 nan 0.000 0.444 257 N N 0.537 119.194 118.700 -0.072 0.000 2.459 257 N HA 0.009 4.749 4.740 0.000 0.000 0.181 257 N C 1.605 177.088 175.510 -0.044 0.000 1.046 257 N CA 0.746 53.764 53.050 -0.053 0.000 0.904 257 N CB -0.151 38.316 38.487 -0.034 0.000 0.964 257 N HN 0.413 nan 8.380 nan 0.000 0.444 258 L N 0.190 121.387 121.223 -0.044 0.000 2.558 258 L HA 0.138 4.478 4.340 0.000 0.000 0.225 258 L C 0.741 177.587 176.870 -0.040 0.000 1.128 258 L CA -0.074 54.746 54.840 -0.033 0.000 0.868 258 L CB 0.103 42.146 42.059 -0.025 0.000 1.006 258 L HN -0.066 nan 8.230 nan 0.000 0.454 259 V N 1.569 121.448 119.914 -0.059 0.000 2.555 259 V HA 0.114 4.234 4.120 0.000 0.000 0.286 259 V C 0.904 176.971 176.094 -0.045 0.000 1.044 259 V CA -0.532 61.732 62.300 -0.059 0.000 1.026 259 V CB 0.892 32.660 31.823 -0.093 0.000 0.981 259 V HN 0.343 nan 8.190 nan 0.000 0.480 260 R N 5.064 125.545 120.500 -0.032 0.000 2.912 260 R HA -0.154 4.186 4.340 0.000 0.000 0.308 260 R C 1.372 177.659 176.300 -0.022 0.000 0.787 260 R CA 0.575 56.662 56.100 -0.022 0.000 1.117 260 R CB 0.059 30.350 30.300 -0.015 0.000 0.893 260 R HN 0.911 nan 8.270 nan 0.000 0.401 261 R N 2.562 123.051 120.500 -0.019 0.000 2.259 261 R HA -0.242 4.098 4.340 0.000 0.000 0.247 261 R C 0.473 176.765 176.300 -0.013 0.000 1.114 261 R CA 2.527 58.617 56.100 -0.016 0.000 0.926 261 R CB -0.209 30.085 30.300 -0.011 0.000 0.937 261 R HN 0.606 nan 8.270 nan 0.000 0.434 262 D N -0.788 119.608 120.400 -0.008 0.000 2.634 262 D HA 0.430 5.070 4.640 0.000 0.000 0.318 262 D C -1.405 174.895 176.300 -0.001 0.000 1.226 262 D CA -0.015 53.983 54.000 -0.004 0.000 0.899 262 D CB 0.814 41.615 40.800 0.000 0.000 1.025 262 D HN 0.365 nan 8.370 nan 0.000 0.501 263 A N 1.211 124.029 122.820 -0.004 0.000 2.312 263 A HA 0.525 4.845 4.320 0.000 0.000 0.328 263 A C -0.043 177.546 177.584 0.008 0.000 1.158 263 A CA -0.739 51.298 52.037 0.000 0.000 0.821 263 A CB 0.930 19.927 19.000 -0.006 0.000 1.170 263 A HN 0.137 nan 8.150 nan 0.000 0.490 264 D N 0.894 121.306 120.400 0.019 0.000 2.341 264 D HA 0.377 5.017 4.640 0.000 0.000 0.245 264 D C -0.092 176.243 176.300 0.059 0.000 1.106 264 D CA 0.418 54.439 54.000 0.034 0.000 0.905 264 D CB 0.856 41.676 40.800 0.033 0.000 1.202 264 D HN 0.440 nan 8.370 nan 0.000 0.426 265 R N 0.409 120.965 120.500 0.092 0.000 2.562 265 R HA 0.613 4.953 4.340 0.000 0.000 0.298 265 R C -0.974 175.472 176.300 0.244 0.000 0.961 265 R CA -0.916 55.295 56.100 0.186 0.000 0.881 265 R CB 1.980 32.386 30.300 0.177 0.000 1.159 265 R HN 0.107 nan 8.270 nan 0.000 0.450 266 V N 3.964 124.057 119.914 0.297 0.000 2.419 266 V HA 0.239 4.359 4.120 0.000 0.000 0.287 266 V C -0.934 175.206 176.094 0.077 0.000 1.017 266 V CA -0.765 61.637 62.300 0.170 0.000 0.844 266 V CB 1.104 32.975 31.823 0.080 0.000 1.011 266 V HN 0.577 nan 8.190 nan 0.000 0.429 267 F N 6.350 126.191 119.950 -0.182 0.000 2.438 267 F HA 0.470 4.997 4.527 0.000 0.000 0.356 267 F C 0.845 176.475 175.800 -0.283 0.000 1.099 267 F CA -0.372 57.321 58.000 -0.511 0.000 1.185 267 F CB 1.505 40.280 39.000 -0.375 0.000 1.115 267 F HN 0.353 nan 8.300 nan 0.000 0.526 268 V N 4.003 123.385 119.914 -0.886 0.000 3.070 268 V HA 0.552 4.673 4.120 0.000 0.000 0.345 268 V C 0.686 176.284 176.094 -0.827 0.000 1.403 268 V CA 0.231 62.135 62.300 -0.659 0.000 1.155 268 V CB -0.481 31.140 31.823 -0.336 0.000 1.140 268 V HN 0.837 nan 8.190 nan 0.000 0.505 269 G N -0.175 107.637 108.800 -1.648 0.000 2.557 269 G HA2 0.392 4.352 3.960 0.000 0.000 0.302 269 G HA3 0.392 4.352 3.960 0.000 0.000 0.302 269 G C -0.447 174.159 174.900 -0.490 0.000 1.311 269 G CA -0.947 43.575 45.100 -0.963 0.000 1.030 269 G HN 0.152 nan 8.290 nan 0.000 0.509 270 K N 0.768 121.107 120.400 -0.101 0.000 2.382 270 K HA 0.087 4.407 4.320 0.000 0.000 0.286 270 K C 0.125 176.842 176.600 0.195 0.000 1.062 270 K CA 0.191 56.502 56.287 0.039 0.000 1.000 270 K CB 0.628 33.155 32.500 0.045 0.000 0.954 270 K HN 0.294 nan 8.250 nan 0.000 0.470 271 R N 1.847 122.470 120.500 0.205 0.000 2.265 271 R HA 0.199 4.539 4.340 0.000 0.000 0.314 271 R C 0.281 176.666 176.300 0.142 0.000 1.053 271 R CA -0.105 56.148 56.100 0.256 0.000 0.931 271 R CB 0.939 31.400 30.300 0.269 0.000 1.024 271 R HN 0.795 nan 8.270 nan 0.000 0.457 276 C N 4.271 123.612 119.300 0.069 0.000 2.285 276 C HA 0.525 4.985 4.460 0.000 0.000 0.335 276 C C 0.169 175.153 174.990 -0.010 0.000 1.267 276 C CA -0.379 58.641 59.018 0.003 0.000 1.762 276 C CB -0.583 27.151 27.740 -0.010 0.000 2.365 276 C HN 0.622 nan 8.230 nan 0.000 0.527 277 V N 10.079 129.955 119.914 -0.062 0.000 2.405 277 V HA 0.228 4.349 4.120 0.000 0.000 0.264 277 V C -1.455 174.601 176.094 -0.064 0.000 1.048 277 V CA -0.825 61.431 62.300 -0.074 0.000 0.966 277 V CB 0.681 32.426 31.823 -0.130 0.000 1.015 277 V HN 0.811 nan 8.190 nan 0.000 0.477 278 P HA 0.036 nan 4.420 nan 0.000 0.268 278 P C 0.401 177.674 177.300 -0.044 0.000 1.204 278 P CA -0.108 62.970 63.100 -0.036 0.000 0.768 278 P CB 1.093 32.779 31.700 -0.024 0.000 0.842 279 Q N 2.231 122.007 119.800 -0.041 0.000 2.173 279 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 279 Q C 1.731 177.708 176.000 -0.039 0.000 0.989 279 Q CA 1.942 57.720 55.803 -0.042 0.000 0.872 279 Q CB -0.458 28.259 28.738 -0.035 0.000 0.909 279 Q HN 0.390 nan 8.270 nan 0.000 0.420 280 E N -0.027 120.153 120.200 -0.033 0.000 2.204 280 E HA -0.176 4.174 4.350 0.000 0.000 0.194 280 E C 1.627 178.209 176.600 -0.030 0.000 0.989 280 E CA 0.906 57.288 56.400 -0.030 0.000 0.824 280 E CB 0.003 29.688 29.700 -0.024 0.000 0.756 280 E HN 0.609 nan 8.360 nan 0.000 0.477 281 E N 0.152 120.333 120.200 -0.033 0.000 2.112 281 E HA -0.076 4.274 4.350 0.000 0.000 0.190 281 E C 2.156 178.733 176.600 -0.039 0.000 0.979 281 E CA 0.317 56.697 56.400 -0.033 0.000 0.814 281 E CB 0.090 29.769 29.700 -0.036 0.000 0.762 281 E HN 0.195 nan 8.360 nan 0.000 0.460 282 I N 1.561 122.102 120.570 -0.047 0.000 2.202 282 I HA -0.271 3.899 4.170 0.000 0.000 0.242 282 I C 2.000 178.093 176.117 -0.041 0.000 1.091 282 I CA 0.768 62.037 61.300 -0.052 0.000 1.368 282 I CB -0.400 37.563 38.000 -0.063 0.000 1.058 282 I HN 0.115 nan 8.210 nan 0.000 0.410 283 N N 0.663 119.339 118.700 -0.040 0.000 2.104 283 N HA -0.246 4.494 4.740 0.000 0.000 0.190 283 N C 1.887 177.377 175.510 -0.033 0.000 1.024 283 N CA 1.269 54.295 53.050 -0.040 0.000 0.853 283 N CB -0.444 38.018 38.487 -0.043 0.000 1.008 283 N HN 0.303 nan 8.380 nan 0.000 0.424 284 Q N 0.642 120.426 119.800 -0.028 0.000 2.167 284 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 284 Q C 1.972 177.962 176.000 -0.017 0.000 0.970 284 Q CA 0.686 56.477 55.803 -0.020 0.000 0.855 284 Q CB -0.156 28.572 28.738 -0.017 0.000 0.911 284 Q HN 0.458 nan 8.270 nan 0.000 0.438 285 I N -0.605 119.953 120.570 -0.020 0.000 2.353 285 I HA -0.240 3.930 4.170 0.000 0.000 0.248 285 I C 1.836 177.945 176.117 -0.012 0.000 1.119 285 I CA 0.680 61.970 61.300 -0.016 0.000 1.417 285 I CB -0.327 37.662 38.000 -0.018 0.000 1.078 285 I HN 0.162 nan 8.210 nan 0.000 0.421 286 L N 0.478 121.692 121.223 -0.015 0.000 1.994 286 L HA -0.235 4.105 4.340 0.000 0.000 0.208 286 L C 2.642 179.508 176.870 -0.007 0.000 1.071 286 L CA 1.485 56.318 54.840 -0.011 0.000 0.745 286 L CB -0.585 41.462 42.059 -0.020 0.000 0.892 286 L HN 0.294 nan 8.230 nan 0.000 0.431 287 L N -0.241 120.976 121.223 -0.010 0.000 2.017 287 L HA -0.259 4.081 4.340 0.000 0.000 0.208 287 L C 2.915 179.786 176.870 0.002 0.000 1.073 287 L CA 1.291 56.131 54.840 -0.001 0.000 0.745 287 L CB -0.159 41.898 42.059 -0.003 0.000 0.894 287 L HN 0.182 nan 8.230 nan 0.000 0.432 288 R N 0.044 120.542 120.500 -0.003 0.000 2.080 288 R HA -0.197 4.143 4.340 0.000 0.000 0.236 288 R C 2.154 178.447 176.300 -0.012 0.000 1.137 288 R CA 2.011 58.108 56.100 -0.004 0.000 0.943 288 R CB -0.231 30.065 30.300 -0.006 0.000 0.846 288 R HN 0.421 nan 8.270 nan 0.000 0.431 289 E N -0.496 119.695 120.200 -0.015 0.000 2.274 289 E HA -0.118 4.232 4.350 0.000 0.000 0.194 289 E C 1.729 178.307 176.600 -0.037 0.000 0.996 289 E CA 0.893 57.277 56.400 -0.027 0.000 0.840 289 E CB 0.051 29.740 29.700 -0.018 0.000 0.772 289 E HN 0.493 nan 8.360 nan 0.000 0.491 290 A N 1.242 124.051 122.820 -0.019 0.000 1.930 290 A HA -0.158 4.162 4.320 0.000 0.000 0.215 290 A C 2.048 179.619 177.584 -0.021 0.000 1.176 290 A CA 0.793 52.822 52.037 -0.013 0.000 0.632 290 A CB -0.212 18.797 19.000 0.016 0.000 0.819 290 A HN 0.129 nan 8.150 nan 0.000 0.445 291 Q N -0.199 119.594 119.800 -0.011 0.000 2.167 291 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 291 Q C 1.520 177.495 176.000 -0.041 0.000 0.970 291 Q CA 1.281 57.085 55.803 0.001 0.000 0.855 291 Q CB -0.139 28.608 28.738 0.015 0.000 0.911 291 Q HN 0.582 nan 8.270 nan 0.000 0.438 292 K N -0.773 119.572 120.400 -0.091 0.000 2.504 292 K HA -0.003 4.317 4.320 0.000 0.000 0.195 292 K C 0.863 177.178 176.600 -0.475 0.000 1.036 292 K CA 0.591 56.769 56.287 -0.183 0.000 0.984 292 K CB 0.361 32.790 32.500 -0.118 0.000 0.788 292 K HN 0.371 nan 8.250 nan 0.000 0.488 293 G N 1.664 110.244 108.800 -0.367 0.000 2.159 293 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 293 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 293 G C -0.267 174.516 174.900 -0.196 0.000 0.986 293 G CA -0.291 44.550 45.100 -0.431 0.000 0.651 293 G HN 0.212 nan 8.290 nan 0.000 0.523 294 K N -0.024 120.297 120.400 -0.132 0.000 2.118 294 K HA 0.505 4.825 4.320 0.000 0.000 0.267 294 K C 0.561 177.142 176.600 -0.033 0.000 0.991 294 K CA -0.789 55.458 56.287 -0.066 0.000 0.916 294 K CB 1.032 33.501 32.500 -0.051 0.000 1.041 294 K HN 0.183 nan 8.250 nan 0.000 0.455 295 R N 2.515 123.003 120.500 -0.019 0.000 2.220 295 R HA 0.141 4.481 4.340 0.000 0.000 0.340 295 R C -1.032 175.268 176.300 -0.000 0.000 1.076 295 R CA -0.330 55.765 56.100 -0.007 0.000 0.920 295 R CB 0.184 30.479 30.300 -0.009 0.000 1.062 295 R HN 0.277 nan 8.270 nan 0.000 0.469 296 V N 5.399 125.317 119.914 0.007 0.000 2.439 296 V HA 0.307 4.427 4.120 0.000 0.000 0.282 296 V C -0.167 175.938 176.094 0.019 0.000 1.039 296 V CA -0.703 61.605 62.300 0.013 0.000 0.913 296 V CB 1.676 33.507 31.823 0.013 0.000 0.983 296 V HN 0.445 nan 8.190 nan 0.000 0.460 297 V N 5.229 125.156 119.914 0.022 0.000 2.407 297 V HA 0.463 4.583 4.120 0.000 0.000 0.291 297 V C 0.003 176.118 176.094 0.034 0.000 1.018 297 V CA -0.780 61.533 62.300 0.022 0.000 0.842 297 V CB 1.775 33.607 31.823 0.015 0.000 0.996 297 V HN 0.867 nan 8.190 nan 0.000 0.426 298 R N 5.170 125.685 120.500 0.025 0.000 2.230 298 R HA 0.432 4.772 4.340 0.000 0.000 0.337 298 R C -0.956 175.363 176.300 0.033 0.000 1.063 298 R CA -0.079 56.038 56.100 0.030 0.000 0.935 298 R CB 0.308 30.611 30.300 0.006 0.000 1.121 298 R HN 0.722 nan 8.270 nan 0.000 0.486 299 L N 5.668 126.934 121.223 0.071 0.000 2.283 299 L HA 0.330 4.670 4.340 0.000 0.000 0.287 299 L C -0.203 176.715 176.870 0.081 0.000 1.073 299 L CA -0.218 54.666 54.840 0.073 0.000 0.822 299 L CB 0.525 42.647 42.059 0.104 0.000 1.186 299 L HN 0.554 nan 8.230 nan 0.000 0.436 300 K N 3.567 123.992 120.400 0.042 0.000 2.207 300 K HA 0.419 4.739 4.320 0.000 0.000 0.255 300 K C 0.058 176.687 176.600 0.048 0.000 0.941 300 K CA -0.681 55.630 56.287 0.041 0.000 0.825 300 K CB 1.890 34.397 32.500 0.012 0.000 1.119 300 K HN 0.611 nan 8.250 nan 0.000 0.430 301 G N 0.722 109.561 108.800 0.066 0.000 2.353 301 G HA2 0.315 4.275 3.960 0.000 0.000 0.239 301 G HA3 0.315 4.275 3.960 0.000 0.000 0.239 301 G C 0.869 175.808 174.900 0.066 0.000 1.295 301 G CA 0.653 45.795 45.100 0.070 0.000 0.884 301 G HN 0.752 nan 8.290 nan 0.000 0.537 302 G N 2.224 111.058 108.800 0.056 0.000 2.629 302 G HA2 -0.314 3.646 3.960 0.000 0.000 0.313 302 G HA3 -0.314 3.646 3.960 0.000 0.000 0.313 302 G C 0.199 175.120 174.900 0.034 0.000 1.217 302 G CA 1.003 46.139 45.100 0.061 0.000 0.994 302 G HN 1.120 nan 8.290 nan 0.000 0.549 303 D N 0.730 121.153 120.400 0.039 0.000 2.185 303 D HA 0.644 5.284 4.640 0.000 0.000 0.247 303 D C -1.079 175.201 176.300 -0.034 0.000 1.027 303 D CA -1.568 52.423 54.000 -0.015 0.000 0.861 303 D CB 1.875 42.667 40.800 -0.013 0.000 1.202 303 D HN 0.064 nan 8.370 nan 0.000 0.453 304 P HA -0.015 nan 4.420 nan 0.000 0.218 304 P C 0.384 177.702 177.300 0.029 0.000 1.149 304 P CA 1.020 64.031 63.100 -0.149 0.000 0.817 304 P CB 0.134 31.598 31.700 -0.394 0.000 0.785 305 F N -1.643 118.263 119.950 -0.074 0.000 2.641 305 F HA 0.290 4.817 4.527 0.000 0.000 0.302 305 F C 0.707 176.389 175.800 -0.197 0.000 1.098 305 F CA -0.415 57.516 58.000 -0.114 0.000 1.318 305 F CB 0.386 39.326 39.000 -0.099 0.000 1.035 305 F HN -0.252 nan 8.300 nan 0.000 0.551 306 I N 0.752 121.293 120.570 -0.048 0.000 2.502 306 I HA 0.156 4.326 4.170 0.000 0.000 0.276 306 I C -0.526 175.413 176.117 -0.297 0.000 1.057 306 I CA -0.447 60.652 61.300 -0.335 0.000 1.163 306 I CB 0.117 37.944 38.000 -0.288 0.000 1.288 306 I HN 0.177 nan 8.210 nan 0.000 0.479 307 F N 3.160 123.018 119.950 -0.154 0.000 3.057 307 F HA -0.255 4.272 4.527 0.000 0.000 0.287 307 F C 1.538 177.297 175.800 -0.067 0.000 0.834 307 F CA 0.356 58.265 58.000 -0.152 0.000 1.147 307 F CB -1.336 37.493 39.000 -0.285 0.000 1.245 307 F HN 0.583 nan 8.300 nan 0.000 0.509 308 G N -0.648 108.203 108.800 0.085 0.000 3.192 308 G HA2 0.303 4.263 3.960 0.000 0.000 0.239 308 G HA3 0.303 4.263 3.960 0.000 0.000 0.239 308 G C 0.797 175.737 174.900 0.066 0.000 1.084 308 G CA 0.193 45.340 45.100 0.079 0.000 0.784 308 G HN 0.350 nan 8.290 nan 0.000 0.540 309 R N -0.889 119.645 120.500 0.057 0.000 3.770 309 R HA -0.195 4.145 4.340 0.000 0.000 0.305 309 R C 1.764 178.095 176.300 0.052 0.000 1.184 309 R CA 0.368 56.486 56.100 0.031 0.000 0.823 309 R CB -1.823 28.485 30.300 0.014 0.000 1.285 309 R HN 0.375 nan 8.270 nan 0.000 0.499 310 G N -0.131 108.756 108.800 0.145 0.000 2.422 310 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 310 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 310 G C 1.473 176.508 174.900 0.225 0.000 1.140 310 G CA 0.801 46.046 45.100 0.242 0.000 0.775 310 G HN 0.467 nan 8.290 nan 0.000 0.545 311 G N 0.754 109.576 108.800 0.037 0.000 2.422 311 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 311 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 311 G C 1.584 176.418 174.900 -0.111 0.000 1.146 311 G CA 1.063 46.066 45.100 -0.162 0.000 0.769 311 G HN 0.534 nan 8.290 nan 0.000 0.547 312 E N 0.606 120.761 120.200 -0.075 0.000 2.077 312 E HA -0.110 4.240 4.350 0.000 0.000 0.193 312 E C 2.212 178.764 176.600 -0.080 0.000 0.989 312 E CA 1.031 57.387 56.400 -0.074 0.000 0.800 312 E CB -0.130 29.539 29.700 -0.052 0.000 0.746 312 E HN 0.573 nan 8.360 nan 0.000 0.452 313 E N 0.178 120.340 120.200 -0.062 0.000 2.516 313 E HA -0.072 4.278 4.350 0.000 0.000 0.199 313 E C 1.552 178.065 176.600 -0.146 0.000 1.069 313 E CA 0.343 56.697 56.400 -0.077 0.000 0.876 313 E CB 0.178 29.851 29.700 -0.046 0.000 0.843 313 E HN 0.293 nan 8.360 nan 0.000 0.530 314 L N -0.141 120.959 121.223 -0.205 0.000 2.624 314 L HA 0.020 4.360 4.340 0.000 0.000 0.222 314 L C 2.079 178.709 176.870 -0.400 0.000 1.046 314 L CA 0.168 54.748 54.840 -0.435 0.000 0.872 314 L CB 0.040 41.776 42.059 -0.539 0.000 1.190 314 L HN 0.054 nan 8.230 nan 0.000 0.487 315 E N -0.024 120.032 120.200 -0.240 0.000 2.463 315 E HA -0.144 4.206 4.350 0.000 0.000 0.201 315 E C 0.905 177.426 176.600 -0.131 0.000 1.045 315 E CA 1.443 57.742 56.400 -0.168 0.000 0.872 315 E CB -0.488 29.139 29.700 -0.122 0.000 0.797 315 E HN 0.375 nan 8.360 nan 0.000 0.538 316 T N 0.411 114.886 114.554 -0.133 0.000 3.144 316 T HA 0.208 4.558 4.350 0.000 0.000 0.249 316 T C 1.358 176.015 174.700 -0.071 0.000 1.089 316 T CA 0.104 62.155 62.100 -0.082 0.000 0.989 316 T CB 0.076 68.903 68.868 -0.068 0.000 0.992 316 T HN 0.159 nan 8.240 nan 0.000 0.540 317 L N -0.676 120.482 121.223 -0.108 0.000 2.731 317 L HA 0.308 4.648 4.340 0.000 0.000 0.240 317 L C 2.123 179.032 176.870 0.065 0.000 1.120 317 L CA -0.147 54.678 54.840 -0.026 0.000 0.913 317 L CB -0.041 41.981 42.059 -0.062 0.000 1.213 317 L HN 0.307 nan 8.230 nan 0.000 0.515 318 C N -0.313 118.983 119.300 -0.007 0.000 2.446 318 C HA -0.086 4.374 4.460 0.000 0.000 0.279 318 C C 1.722 176.610 174.990 -0.170 0.000 1.366 318 C CA 0.745 59.724 59.018 -0.066 0.000 1.763 318 C CB -0.717 26.901 27.740 -0.203 0.000 1.929 318 C HN 0.482 nan 8.230 nan 0.000 0.509 319 H N -1.373 117.734 119.070 0.061 0.000 2.502 319 H HA 0.399 4.955 4.556 0.000 0.000 0.268 319 H C 0.985 176.337 175.328 0.041 0.000 1.177 319 H CA 0.360 56.435 56.048 0.045 0.000 0.961 319 H CB 0.403 30.183 29.762 0.031 0.000 1.737 319 H HN 0.423 nan 8.280 nan 0.000 0.569 320 A N -0.262 122.639 122.820 0.135 0.000 2.211 320 A HA 0.390 4.710 4.320 0.000 0.000 0.208 320 A C 1.838 179.480 177.584 0.097 0.000 1.250 320 A CA 0.460 52.556 52.037 0.098 0.000 0.935 320 A CB 0.181 19.224 19.000 0.073 0.000 0.982 320 A HN 0.492 nan 8.150 nan 0.000 0.490 321 G N -0.203 108.663 108.800 0.110 0.000 2.160 321 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 321 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 321 G C -0.024 174.926 174.900 0.084 0.000 1.022 321 G CA 0.397 45.553 45.100 0.094 0.000 0.741 321 G HN 0.483 nan 8.290 nan 0.000 0.508 322 I N 2.475 123.108 120.570 0.104 0.000 2.328 322 I HA 0.266 4.436 4.170 0.000 0.000 0.287 322 I C -1.534 174.670 176.117 0.144 0.000 1.012 322 I CA -2.281 59.084 61.300 0.108 0.000 1.195 322 I CB 1.594 39.657 38.000 0.105 0.000 1.350 322 I HN -0.044 nan 8.210 nan 0.000 0.464 323 P HA 0.168 nan 4.420 nan 0.000 0.269 323 P C -1.073 176.283 177.300 0.092 0.000 1.209 323 P CA 0.261 63.353 63.100 -0.013 0.000 0.776 323 P CB 0.633 32.306 31.700 -0.046 0.000 0.876 324 F N -1.075 118.873 119.950 -0.003 0.000 2.692 324 F HA 0.801 5.328 4.527 0.000 0.000 0.320 324 F C -0.867 174.931 175.800 -0.003 0.000 1.123 324 F CA -1.075 56.924 58.000 -0.002 0.000 0.961 324 F CB 1.238 40.241 39.000 0.005 0.000 1.383 324 F HN 0.505 nan 8.300 nan 0.000 0.483 325 S N -0.160 115.732 115.700 0.319 0.000 2.587 325 S HA 0.801 5.271 4.470 0.000 0.000 0.269 325 S C -2.135 172.550 174.600 0.142 0.000 1.154 325 S CA -0.798 57.504 58.200 0.168 0.000 0.824 325 S CB 1.402 64.626 63.200 0.039 0.000 1.118 325 S HN 1.016 nan 8.310 nan 0.000 0.462 326 V N 0.936 120.886 119.914 0.059 0.000 2.709 326 V HA 0.694 4.814 4.120 0.000 0.000 0.308 326 V C -0.985 175.057 176.094 -0.086 0.000 1.062 326 V CA -0.674 61.586 62.300 -0.067 0.000 0.901 326 V CB 1.867 33.581 31.823 -0.182 0.000 1.003 326 V HN 0.863 nan 8.190 nan 0.000 0.425 327 V N 6.257 126.103 119.914 -0.114 0.000 2.325 327 V HA 0.376 4.496 4.120 0.000 0.000 0.280 327 V C -2.144 173.880 176.094 -0.117 0.000 1.016 327 V CA -1.608 60.641 62.300 -0.085 0.000 0.818 327 V CB 1.677 33.469 31.823 -0.052 0.000 1.019 327 V HN 0.737 nan 8.190 nan 0.000 0.434 328 P HA 0.279 nan 4.420 nan 0.000 0.270 328 P C 0.089 177.348 177.300 -0.068 0.000 1.223 328 P CA 0.351 63.383 63.100 -0.114 0.000 0.785 328 P CB 1.232 32.884 31.700 -0.081 0.000 0.923 329 G N 0.867 109.635 108.800 -0.055 0.000 2.658 329 G HA2 0.508 4.468 3.960 0.000 0.000 0.292 329 G HA3 0.508 4.468 3.960 0.000 0.000 0.292 329 G C -0.695 174.202 174.900 -0.004 0.000 1.320 329 G CA -0.760 44.325 45.100 -0.025 0.000 0.933 329 G HN 0.338 nan 8.290 nan 0.000 0.476 330 I N 1.521 122.095 120.570 0.006 0.000 2.587 330 I HA 0.093 4.263 4.170 0.000 0.000 0.284 330 I C 1.299 177.437 176.117 0.036 0.000 1.134 330 I CA 0.290 61.602 61.300 0.020 0.000 1.410 330 I CB 0.522 38.531 38.000 0.014 0.000 1.392 330 I HN 0.311 nan 8.210 nan 0.000 0.545 331 T N 4.978 119.570 114.554 0.063 0.000 2.868 331 T HA 0.365 4.715 4.350 0.000 0.000 0.292 331 T C 1.385 176.161 174.700 0.128 0.000 1.028 331 T CA 0.110 62.286 62.100 0.126 0.000 1.059 331 T CB 1.173 70.139 68.868 0.163 0.000 0.991 331 T HN 0.717 nan 8.240 nan 0.000 0.531 332 A N 3.417 126.343 122.820 0.176 0.000 1.948 332 A HA -0.011 4.309 4.320 0.000 0.000 0.220 332 A C 2.607 180.174 177.584 -0.028 0.000 1.177 332 A CA 2.364 54.418 52.037 0.029 0.000 0.636 332 A CB -1.333 17.638 19.000 -0.049 0.000 0.815 332 A HN 1.067 nan 8.150 nan 0.000 0.449 333 A N -0.962 121.893 122.820 0.058 0.000 1.883 333 A HA -0.115 4.205 4.320 0.000 0.000 0.217 333 A C 2.493 180.110 177.584 0.055 0.000 1.186 333 A CA 2.216 54.282 52.037 0.048 0.000 0.624 333 A CB -0.994 18.121 19.000 0.191 0.000 0.822 333 A HN 0.457 nan 8.150 nan 0.000 0.444 334 S N -0.776 114.969 115.700 0.075 0.000 2.356 334 S HA -0.030 4.440 4.470 0.000 0.000 0.223 334 S C 2.071 176.709 174.600 0.063 0.000 1.032 334 S CA 1.224 59.465 58.200 0.068 0.000 1.005 334 S CB -0.663 62.576 63.200 0.066 0.000 0.867 334 S HN 0.777 nan 8.310 nan 0.000 0.449 335 G N 0.482 109.292 108.800 0.017 0.000 2.480 335 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 335 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 335 G C 1.656 176.526 174.900 -0.049 0.000 1.200 335 G CA 1.259 46.326 45.100 -0.055 0.000 0.782 335 G HN 0.583 nan 8.290 nan 0.000 0.554 336 C N 0.379 119.642 119.300 -0.061 0.000 2.413 336 C HA -0.012 4.448 4.460 0.000 0.000 0.277 336 C C 3.351 178.363 174.990 0.037 0.000 1.265 336 C CA 1.197 60.192 59.018 -0.038 0.000 1.752 336 C CB -0.905 26.804 27.740 -0.053 0.000 1.998 336 C HN 0.517 nan 8.230 nan 0.000 0.489 337 S N 0.973 116.708 115.700 0.058 0.000 2.351 337 S HA -0.156 4.314 4.470 0.000 0.000 0.220 337 S C 2.101 176.783 174.600 0.137 0.000 1.035 337 S CA 1.879 60.130 58.200 0.085 0.000 1.031 337 S CB -0.413 62.835 63.200 0.080 0.000 0.928 337 S HN 0.605 nan 8.310 nan 0.000 0.433 338 A N -0.163 122.776 122.820 0.198 0.000 1.902 338 A HA -0.001 4.319 4.320 0.000 0.000 0.217 338 A C 1.927 179.741 177.584 0.384 0.000 1.181 338 A CA 1.581 53.798 52.037 0.299 0.000 0.623 338 A CB -1.049 18.148 19.000 0.328 0.000 0.818 338 A HN 0.707 nan 8.150 nan 0.000 0.443 339 Y N 0.613 120.905 120.300 -0.013 0.000 2.546 339 Y HA -0.003 4.547 4.550 0.000 0.000 0.287 339 Y C 2.597 178.274 175.900 -0.373 0.000 1.158 339 Y CA 0.805 58.681 58.100 -0.373 0.000 1.307 339 Y CB 0.014 38.103 38.460 -0.618 0.000 1.036 339 Y HN 0.463 nan 8.280 nan 0.000 0.532 340 S N -2.317 113.379 115.700 -0.007 0.000 2.523 340 S HA 0.336 4.806 4.470 0.000 0.000 0.217 340 S C 1.653 176.254 174.600 0.002 0.000 0.996 340 S CA 0.264 58.456 58.200 -0.014 0.000 0.921 340 S CB 0.148 63.362 63.200 0.023 0.000 0.829 340 S HN 0.440 nan 8.310 nan 0.000 0.495 341 G N 1.445 110.286 108.800 0.068 0.000 2.160 341 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 341 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 341 G C -0.138 174.813 174.900 0.086 0.000 1.022 341 G CA 0.297 45.473 45.100 0.128 0.000 0.741 341 G HN 0.619 nan 8.290 nan 0.000 0.508 342 I N 1.099 121.716 120.570 0.079 0.000 2.502 342 I HA 0.257 4.427 4.170 0.000 0.000 0.276 342 I C -2.295 173.868 176.117 0.076 0.000 1.057 342 I CA -2.306 59.032 61.300 0.064 0.000 1.163 342 I CB 1.877 39.907 38.000 0.049 0.000 1.288 342 I HN -0.146 nan 8.210 nan 0.000 0.479 343 P HA 0.137 nan 4.420 nan 0.000 0.271 343 P C 0.760 178.100 177.300 0.065 0.000 1.216 343 P CA -0.120 63.021 63.100 0.068 0.000 0.776 343 P CB 0.925 32.664 31.700 0.065 0.000 0.881 344 L N 0.844 122.102 121.223 0.058 0.000 2.313 344 L HA 0.029 4.369 4.340 0.000 0.000 0.214 344 L C 0.952 177.858 176.870 0.059 0.000 1.119 344 L CA 1.120 55.996 54.840 0.061 0.000 0.809 344 L CB -0.514 41.579 42.059 0.057 0.000 0.933 344 L HN 0.488 nan 8.230 nan 0.000 0.449 345 T N -3.485 111.094 114.554 0.041 0.000 2.921 345 T HA 0.478 4.828 4.350 0.000 0.000 0.297 345 T C -0.927 173.774 174.700 0.001 0.000 1.013 345 T CA -0.721 61.398 62.100 0.032 0.000 0.990 345 T CB 2.506 71.380 68.868 0.010 0.000 1.023 345 T HN -0.026 nan 8.240 nan 0.000 0.447 346 H N 1.951 120.956 119.070 -0.108 0.000 2.980 346 H HA 0.390 4.946 4.556 0.000 0.000 0.367 346 H C 1.422 176.651 175.328 -0.164 0.000 1.206 346 H CA -0.791 55.120 56.048 -0.227 0.000 1.126 346 H CB 2.423 31.873 29.762 -0.519 0.000 1.838 346 H HN 0.797 nan 8.280 nan 0.000 0.552 347 R N 1.740 122.265 120.500 0.042 0.000 2.248 347 R HA -0.239 4.101 4.340 0.000 0.000 0.236 347 R C 0.143 176.548 176.300 0.175 0.000 1.111 347 R CA 2.484 58.648 56.100 0.107 0.000 0.894 347 R CB -0.980 29.398 30.300 0.131 0.000 0.905 347 R HN 0.599 nan 8.270 nan 0.000 0.426 348 D N -0.421 120.170 120.400 0.318 0.000 2.269 348 D HA -0.030 4.610 4.640 0.000 0.000 0.220 348 D C 2.284 178.786 176.300 0.336 0.000 0.962 348 D CA 0.751 54.928 54.000 0.296 0.000 0.884 348 D CB -0.622 40.337 40.800 0.265 0.000 1.023 348 D HN 0.219 nan 8.370 nan 0.000 0.484 349 Y N 2.412 122.752 120.300 0.068 0.000 2.172 349 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 349 Y C 1.878 177.812 175.900 0.058 0.000 1.209 349 Y CA -0.043 58.090 58.100 0.055 0.000 1.171 349 Y CB -1.445 37.048 38.460 0.055 0.000 0.965 349 Y HN -0.076 nan 8.280 nan 0.000 0.520 350 A N -0.780 122.185 122.820 0.241 0.000 2.296 350 A HA 0.361 4.681 4.320 0.000 0.000 0.276 350 A C 0.622 178.258 177.584 0.088 0.000 1.356 350 A CA -0.187 51.933 52.037 0.138 0.000 0.825 350 A CB 0.061 19.124 19.000 0.105 0.000 1.308 350 A HN 0.294 nan 8.150 nan 0.000 0.515 351 Q N -1.378 118.459 119.800 0.063 0.000 2.459 351 Q HA -0.121 4.219 4.340 0.000 0.000 0.314 351 Q C -0.361 175.659 176.000 0.033 0.000 1.432 351 Q CA 1.319 57.147 55.803 0.041 0.000 0.823 351 Q CB -1.902 26.855 28.738 0.032 0.000 1.124 351 Q HN 1.214 nan 8.270 nan 0.000 0.392 352 S N -1.049 114.672 115.700 0.034 0.000 2.561 352 S HA 0.547 5.017 4.470 0.000 0.000 0.292 352 S C -1.199 173.418 174.600 0.028 0.000 1.107 352 S CA -0.408 57.806 58.200 0.024 0.000 0.969 352 S CB 1.323 64.537 63.200 0.023 0.000 1.150 352 S HN 0.089 nan 8.310 nan 0.000 0.451 353 V N 5.645 125.571 119.914 0.020 0.000 2.487 353 V HA 0.644 4.764 4.120 0.000 0.000 0.298 353 V C 0.027 176.127 176.094 0.010 0.000 1.028 353 V CA -0.672 61.643 62.300 0.025 0.000 0.860 353 V CB 1.841 33.683 31.823 0.032 0.000 0.991 353 V HN 0.806 nan 8.190 nan 0.000 0.427 354 R N 4.765 125.262 120.500 -0.004 0.000 2.393 354 R HA 0.623 4.963 4.340 0.000 0.000 0.315 354 R C -1.420 174.868 176.300 -0.019 0.000 0.952 354 R CA -0.678 55.406 56.100 -0.026 0.000 0.842 354 R CB 1.288 31.550 30.300 -0.063 0.000 1.163 354 R HN 0.662 nan 8.270 nan 0.000 0.450 355 L N 5.526 126.777 121.223 0.045 0.000 2.259 355 L HA 0.423 4.763 4.340 0.000 0.000 0.288 355 L C -0.655 176.359 176.870 0.239 0.000 1.051 355 L CA -0.781 54.173 54.840 0.189 0.000 0.824 355 L CB 1.374 43.552 42.059 0.198 0.000 1.206 355 L HN 0.310 nan 8.230 nan 0.000 0.429 356 V N 1.439 121.402 119.914 0.082 0.000 2.715 356 V HA 0.423 4.543 4.120 0.000 0.000 0.310 356 V C 0.257 176.249 176.094 -0.169 0.000 1.054 356 V CA -0.620 61.658 62.300 -0.037 0.000 0.928 356 V CB 2.154 33.806 31.823 -0.285 0.000 1.007 356 V HN 0.670 nan 8.190 nan 0.000 0.437 357 T N 2.008 116.402 114.554 -0.267 0.000 2.922 357 T HA 0.643 4.993 4.350 0.000 0.000 0.285 357 T C 0.565 175.239 174.700 -0.043 0.000 1.005 357 T CA 0.501 62.376 62.100 -0.376 0.000 1.061 357 T CB 1.252 69.851 68.868 -0.449 0.000 1.007 357 T HN 0.964 nan 8.240 nan 0.000 0.502 358 G N 1.654 110.464 108.800 0.018 0.000 3.227 358 G HA2 0.368 4.328 3.960 0.000 0.000 0.171 358 G HA3 0.368 4.328 3.960 0.000 0.000 0.171 358 G C -0.766 174.222 174.900 0.147 0.000 1.463 358 G CA -0.281 44.940 45.100 0.201 0.000 1.016 358 G HN 0.801 nan 8.290 nan 0.000 0.594 359 H N 0.289 119.380 119.070 0.036 0.000 2.970 359 H HA 0.521 5.077 4.556 0.000 0.000 0.315 359 H C -0.413 174.926 175.328 0.018 0.000 0.992 359 H CA -0.321 55.744 56.048 0.029 0.000 1.363 359 H CB 1.722 31.513 29.762 0.049 0.000 1.532 359 H HN 0.172 nan 8.280 nan 0.000 0.514 360 L N 1.863 123.109 121.223 0.039 0.000 3.003 360 L HA 0.039 4.379 4.340 0.000 0.000 0.335 360 L C 0.148 176.998 176.870 -0.034 0.000 1.038 360 L CA 0.370 55.221 54.840 0.019 0.000 1.555 360 L CB 0.635 42.703 42.059 0.016 0.000 2.586 360 L HN 0.227 nan 8.230 nan 0.000 0.563 361 K N 2.218 122.561 120.400 -0.094 0.000 2.290 361 K HA 0.332 4.652 4.320 0.000 0.000 0.250 361 K C -0.153 176.328 176.600 -0.197 0.000 1.092 361 K CA 0.067 56.282 56.287 -0.120 0.000 1.006 361 K CB 0.564 32.994 32.500 -0.117 0.000 1.549 361 K HN 0.229 nan 8.250 nan 0.000 0.436 362 T N -1.407 113.061 114.554 -0.142 0.000 2.724 362 T HA 0.752 5.102 4.350 0.000 0.000 0.274 362 T C 0.590 175.250 174.700 -0.067 0.000 0.984 362 T CA -0.272 61.742 62.100 -0.143 0.000 1.024 362 T CB 1.896 70.703 68.868 -0.102 0.000 1.320 362 T HN 0.401 nan 8.240 nan 0.000 0.555 363 G N -1.777 106.999 108.800 -0.040 0.000 2.598 363 G HA2 0.460 4.420 3.960 0.000 0.000 0.221 363 G HA3 0.460 4.420 3.960 0.000 0.000 0.221 363 G C 0.226 175.122 174.900 -0.007 0.000 1.019 363 G CA 0.226 45.316 45.100 -0.017 0.000 0.912 363 G HN 1.496 nan 8.290 nan 0.000 0.574 364 G N -0.302 108.501 108.800 0.005 0.000 3.183 364 G HA2 0.684 4.644 3.960 0.000 0.000 0.140 364 G HA3 0.684 4.644 3.960 0.000 0.000 0.140 364 G C -0.579 174.349 174.900 0.047 0.000 1.209 364 G CA 1.240 46.349 45.100 0.015 0.000 1.438 364 G HN 1.223 nan 8.290 nan 0.000 0.700 365 E N -1.275 118.950 120.200 0.042 0.000 2.412 365 E HA 0.343 4.693 4.350 0.000 0.000 0.283 365 E C -1.951 174.662 176.600 0.021 0.000 1.160 365 E CA -0.775 55.680 56.400 0.093 0.000 0.918 365 E CB 0.894 30.671 29.700 0.129 0.000 1.194 365 E HN 0.433 nan 8.360 nan 0.000 0.428 366 L N 2.976 124.210 121.223 0.018 0.000 2.416 366 L HA 0.187 4.527 4.340 0.000 0.000 0.272 366 L C -0.315 176.237 176.870 -0.531 0.000 1.161 366 L CA 0.154 54.829 54.840 -0.275 0.000 0.845 366 L CB 0.611 42.418 42.059 -0.419 0.000 1.119 366 L HN 0.441 nan 8.230 nan 0.000 0.464 367 D N 2.687 122.784 120.400 -0.505 0.000 2.545 367 D HA -0.055 4.585 4.640 0.000 0.000 0.227 367 D C 0.532 176.548 176.300 -0.473 0.000 1.150 367 D CA -0.128 53.635 54.000 -0.394 0.000 1.046 367 D CB -0.210 40.444 40.800 -0.243 0.000 1.098 367 D HN 0.507 nan 8.370 nan 0.000 0.502 368 W N 1.209 122.454 121.300 -0.092 0.000 2.322 368 W HA -0.107 4.553 4.660 0.000 0.000 0.326 368 W C 1.436 177.785 176.519 -0.283 0.000 1.224 368 W CA 0.358 57.634 57.345 -0.116 0.000 1.257 368 W CB -0.096 29.400 29.460 0.059 0.000 1.174 368 W HN 0.162 nan 8.180 nan 0.000 0.460 369 E N 1.106 121.006 120.200 -0.500 0.000 1.986 369 E HA 0.024 4.374 4.350 0.000 0.000 0.264 369 E C -0.022 176.473 176.600 -0.175 0.000 1.023 369 E CA 0.065 56.309 56.400 -0.260 0.000 0.834 369 E CB -0.239 29.339 29.700 -0.203 0.000 1.111 369 E HN 0.266 nan 8.360 nan 0.000 0.417 370 N N 3.483 122.125 118.700 -0.096 0.000 2.142 370 N HA -0.003 4.737 4.740 0.000 0.000 0.303 370 N C 1.096 176.587 175.510 -0.032 0.000 0.961 370 N CA -0.013 52.993 53.050 -0.072 0.000 0.683 370 N CB 0.169 38.596 38.487 -0.100 0.000 2.023 370 N HN 0.350 nan 8.380 nan 0.000 0.826 371 L N 1.282 122.495 121.223 -0.016 0.000 2.168 371 L HA 0.301 4.641 4.340 0.000 0.000 0.203 371 L C 2.292 179.242 176.870 0.133 0.000 1.078 371 L CA 1.103 55.972 54.840 0.048 0.000 0.780 371 L CB -0.200 41.896 42.059 0.062 0.000 0.939 371 L HN 0.085 nan 8.230 nan 0.000 0.451 372 A N 0.456 123.384 122.820 0.179 0.000 2.248 372 A HA 0.197 4.517 4.320 0.000 0.000 0.210 372 A C 1.254 178.925 177.584 0.145 0.000 1.174 372 A CA 0.650 52.818 52.037 0.217 0.000 0.750 372 A CB -0.702 18.479 19.000 0.301 0.000 0.780 372 A HN 0.301 nan 8.150 nan 0.000 0.478 373 A N -0.057 122.821 122.820 0.095 0.000 2.386 373 A HA 0.425 4.745 4.320 0.000 0.000 0.248 373 A C 0.449 178.074 177.584 0.068 0.000 1.082 373 A CA -0.296 51.783 52.037 0.069 0.000 0.789 373 A CB 0.080 19.103 19.000 0.038 0.000 1.025 373 A HN 0.571 nan 8.150 nan 0.000 0.490 374 E N 0.483 120.717 120.200 0.058 0.000 2.665 374 E HA -0.008 4.342 4.350 0.000 0.000 0.269 374 E C -0.034 176.597 176.600 0.052 0.000 1.432 374 E CA 0.055 56.487 56.400 0.053 0.000 1.176 374 E CB 0.260 29.986 29.700 0.043 0.000 0.966 374 E HN 0.449 nan 8.360 nan 0.000 0.581 375 K N 2.493 122.924 120.400 0.051 0.000 1.893 375 K HA -0.144 4.176 4.320 0.000 0.000 0.231 375 K C -0.565 176.076 176.600 0.069 0.000 1.196 375 K CA 0.814 57.139 56.287 0.064 0.000 1.339 375 K CB -1.512 31.027 32.500 0.066 0.000 0.907 375 K HN 0.348 nan 8.250 nan 0.000 0.351 376 Q N -0.392 119.448 119.800 0.068 0.000 2.397 376 Q HA 0.434 4.774 4.340 0.000 0.000 0.275 376 Q C -0.955 175.088 176.000 0.072 0.000 1.090 376 Q CA -0.896 54.943 55.803 0.059 0.000 0.809 376 Q CB 1.536 30.297 28.738 0.040 0.000 1.362 376 Q HN 0.031 nan 8.270 nan 0.000 0.431 377 T N 2.918 117.513 114.554 0.069 0.000 2.799 377 T HA 0.445 4.795 4.350 0.000 0.000 0.286 377 T C -0.237 174.492 174.700 0.048 0.000 0.973 377 T CA -0.540 61.608 62.100 0.079 0.000 1.035 377 T CB 0.294 69.212 68.868 0.083 0.000 0.932 377 T HN 0.364 nan 8.240 nan 0.000 0.469 378 L N 3.443 124.703 121.223 0.061 0.000 2.309 378 L HA 0.726 5.066 4.340 0.000 0.000 0.282 378 L C -0.625 176.226 176.870 -0.031 0.000 1.036 378 L CA -1.103 53.713 54.840 -0.040 0.000 0.806 378 L CB 1.471 43.549 42.059 0.031 0.000 1.220 378 L HN 0.312 nan 8.230 nan 0.000 0.429 379 V N 2.431 122.237 119.914 -0.180 0.000 2.447 379 V HA 0.388 4.508 4.120 0.000 0.000 0.292 379 V C -0.708 175.313 176.094 -0.121 0.000 1.021 379 V CA -0.474 61.807 62.300 -0.033 0.000 0.850 379 V CB 1.253 33.110 31.823 0.057 0.000 1.005 379 V HN 0.382 nan 8.190 nan 0.000 0.426 380 F N 3.870 123.866 119.950 0.077 0.000 2.415 380 F HA 0.644 5.171 4.527 0.000 0.000 0.348 380 F C -0.124 175.689 175.800 0.021 0.000 1.119 380 F CA -0.733 57.313 58.000 0.078 0.000 1.069 380 F CB 0.963 40.000 39.000 0.063 0.000 1.124 380 F HN 0.361 nan 8.300 nan 0.000 0.472 381 Y N 2.689 122.983 120.300 -0.011 0.000 2.323 381 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 381 Y C 0.433 176.271 175.900 -0.103 0.000 1.092 381 Y CA -1.357 56.685 58.100 -0.097 0.000 1.150 381 Y CB 1.246 39.522 38.460 -0.307 0.000 1.200 381 Y HN 0.565 nan 8.280 nan 0.000 0.472 382 M N 1.790 121.443 119.600 0.089 0.000 2.297 382 M HA -0.209 4.271 4.480 0.000 0.000 0.200 382 M C 0.504 176.850 176.300 0.076 0.000 0.414 382 M CA 1.142 56.475 55.300 0.055 0.000 0.449 382 M CB -1.538 31.069 32.600 0.011 0.000 1.436 382 M HN 0.924 nan 8.290 nan 0.000 0.912 383 G N -0.885 107.970 108.800 0.091 0.000 3.735 383 G HA2 0.398 4.359 3.960 0.000 0.000 0.283 383 G HA3 0.398 4.359 3.960 0.000 0.000 0.283 383 G C 0.551 175.468 174.900 0.028 0.000 1.007 383 G CA -0.284 44.870 45.100 0.089 0.000 0.821 383 G HN 0.375 nan 8.290 nan 0.000 0.505 384 L N 0.089 121.328 121.223 0.026 0.000 2.291 384 L HA 0.212 4.552 4.340 0.000 0.000 0.214 384 L C 1.919 178.790 176.870 0.003 0.000 1.120 384 L CA 1.198 56.042 54.840 0.006 0.000 0.799 384 L CB -0.231 41.834 42.059 0.010 0.000 0.925 384 L HN 0.247 nan 8.230 nan 0.000 0.446 385 N N -1.346 117.366 118.700 0.019 0.000 2.398 385 N HA -0.010 4.730 4.740 0.000 0.000 0.188 385 N C 0.465 175.977 175.510 0.004 0.000 1.122 385 N CA 0.107 53.167 53.050 0.016 0.000 0.866 385 N CB 0.235 38.742 38.487 0.034 0.000 0.970 385 N HN 0.473 nan 8.380 nan 0.000 0.462 386 Q N -0.723 119.076 119.800 -0.001 0.000 2.084 386 Q HA 0.266 4.606 4.340 0.000 0.000 0.230 386 Q C 0.945 176.910 176.000 -0.058 0.000 0.806 386 Q CA -0.265 55.523 55.803 -0.026 0.000 1.083 386 Q CB 1.081 29.818 28.738 -0.001 0.000 1.208 386 Q HN 0.222 nan 8.270 nan 0.000 0.462 387 A N 1.184 123.966 122.820 -0.064 0.000 1.873 387 A HA -0.217 4.103 4.320 0.000 0.000 0.218 387 A C 2.176 179.699 177.584 -0.103 0.000 1.193 387 A CA 2.203 54.185 52.037 -0.092 0.000 0.629 387 A CB -0.462 18.500 19.000 -0.064 0.000 0.826 387 A HN 0.421 nan 8.150 nan 0.000 0.447 388 A N -2.105 120.661 122.820 -0.089 0.000 1.929 388 A HA -0.014 4.306 4.320 0.000 0.000 0.216 388 A C 2.250 179.750 177.584 -0.139 0.000 1.176 388 A CA 2.045 54.022 52.037 -0.100 0.000 0.628 388 A CB -1.123 17.828 19.000 -0.081 0.000 0.816 388 A HN 0.400 nan 8.150 nan 0.000 0.444 389 T N -0.245 114.227 114.554 -0.137 0.000 3.007 389 T HA 0.045 4.395 4.350 0.000 0.000 0.270 389 T C 1.485 176.004 174.700 -0.302 0.000 1.107 389 T CA 1.082 63.069 62.100 -0.188 0.000 1.118 389 T CB -0.379 68.411 68.868 -0.130 0.000 0.889 389 T HN 0.426 nan 8.240 nan 0.000 0.506 390 I N -0.159 120.281 120.570 -0.217 0.000 3.081 390 I HA 0.018 4.188 4.170 0.000 0.000 0.274 390 I C 2.560 178.533 176.117 -0.239 0.000 1.178 390 I CA 0.479 61.651 61.300 -0.213 0.000 1.460 390 I CB -0.147 37.778 38.000 -0.124 0.000 1.137 390 I HN 0.213 nan 8.210 nan 0.000 0.443 391 Q N 1.442 121.130 119.800 -0.187 0.000 2.046 391 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 391 Q C 1.901 177.803 176.000 -0.162 0.000 0.975 391 Q CA 1.747 57.469 55.803 -0.134 0.000 0.836 391 Q CB 0.111 28.785 28.738 -0.105 0.000 0.896 391 Q HN 0.485 nan 8.270 nan 0.000 0.428 392 E N 0.352 120.423 120.200 -0.215 0.000 2.072 392 E HA -0.159 4.191 4.350 0.000 0.000 0.191 392 E C 1.778 178.197 176.600 -0.301 0.000 0.985 392 E CA 0.940 57.204 56.400 -0.226 0.000 0.801 392 E CB 0.030 29.599 29.700 -0.220 0.000 0.750 392 E HN 0.248 nan 8.360 nan 0.000 0.452 393 K N 0.204 120.300 120.400 -0.507 0.000 2.525 393 K HA -0.030 4.290 4.320 0.000 0.000 0.192 393 K C 1.458 177.912 176.600 -0.243 0.000 1.029 393 K CA 0.086 55.982 56.287 -0.652 0.000 1.029 393 K CB 0.259 31.767 32.500 -1.652 0.000 0.814 393 K HN 0.000 nan 8.250 nan 0.000 0.503 394 L N 0.164 121.322 121.223 -0.107 0.000 2.269 394 L HA 0.062 4.403 4.340 0.000 0.000 0.200 394 L C 1.805 178.740 176.870 0.109 0.000 1.069 394 L CA 0.911 55.837 54.840 0.143 0.000 0.804 394 L CB 0.043 42.194 42.059 0.153 0.000 0.987 394 L HN 0.076 nan 8.230 nan 0.000 0.468 395 I N -2.841 117.737 120.570 0.012 0.000 2.676 395 I HA -0.053 4.117 4.170 0.000 0.000 0.259 395 I C 2.296 178.392 176.117 -0.035 0.000 1.194 395 I CA 1.014 62.315 61.300 0.002 0.000 1.473 395 I CB -0.963 37.020 38.000 -0.027 0.000 1.096 395 I HN 0.110 nan 8.210 nan 0.000 0.443 396 A N 1.517 124.274 122.820 -0.106 0.000 1.930 396 A HA -0.040 4.280 4.320 0.000 0.000 0.217 396 A C 1.779 179.194 177.584 -0.281 0.000 1.175 396 A CA 1.246 53.137 52.037 -0.242 0.000 0.627 396 A CB -0.935 17.830 19.000 -0.392 0.000 0.815 396 A HN 0.495 nan 8.150 nan 0.000 0.443 397 F N -0.853 119.109 119.950 0.019 0.000 2.660 397 F HA 0.388 4.915 4.527 0.000 0.000 0.297 397 F C 1.664 177.498 175.800 0.057 0.000 1.132 397 F CA 0.636 58.670 58.000 0.057 0.000 1.372 397 F CB 0.566 39.635 39.000 0.116 0.000 1.003 397 F HN 0.387 nan 8.300 nan 0.000 0.524 398 G N 0.317 109.212 108.800 0.159 0.000 2.278 398 G HA2 -0.293 3.667 3.960 0.000 0.000 0.210 398 G HA3 -0.293 3.667 3.960 0.000 0.000 0.210 398 G C 0.422 175.381 174.900 0.098 0.000 1.000 398 G CA -0.266 44.906 45.100 0.119 0.000 0.635 398 G HN 0.228 nan 8.290 nan 0.000 0.495 399 M N 2.768 122.439 119.600 0.118 0.000 2.269 399 M HA 0.335 4.815 4.480 0.000 0.000 0.350 399 M C 0.713 177.050 176.300 0.061 0.000 1.429 399 M CA 0.161 55.519 55.300 0.098 0.000 1.063 399 M CB 0.277 32.951 32.600 0.124 0.000 1.841 399 M HN 0.356 nan 8.290 nan 0.000 0.455 400 Q N 4.279 124.109 119.800 0.049 0.000 2.271 400 Q HA 0.131 4.471 4.340 0.000 0.000 0.273 400 Q C 1.093 177.109 176.000 0.027 0.000 1.051 400 Q CA 0.166 55.988 55.803 0.030 0.000 0.901 400 Q CB 0.497 29.249 28.738 0.023 0.000 1.174 400 Q HN 0.927 nan 8.270 nan 0.000 0.385 401 A N 3.724 126.553 122.820 0.015 0.000 2.139 401 A HA -0.207 4.113 4.320 0.000 0.000 0.221 401 A C 1.206 178.797 177.584 0.013 0.000 1.159 401 A CA 1.796 53.838 52.037 0.009 0.000 0.662 401 A CB -0.247 18.752 19.000 -0.003 0.000 0.796 401 A HN 0.870 nan 8.150 nan 0.000 0.463 402 D N -1.726 118.682 120.400 0.014 0.000 2.358 402 D HA 0.086 4.726 4.640 0.000 0.000 0.224 402 D C 0.370 176.684 176.300 0.023 0.000 1.123 402 D CA -0.197 53.812 54.000 0.015 0.000 0.833 402 D CB -0.332 40.473 40.800 0.008 0.000 0.946 402 D HN 0.170 nan 8.370 nan 0.000 0.505 403 M N 2.560 122.179 119.600 0.032 0.000 2.227 403 M HA 0.213 4.693 4.480 0.000 0.000 0.349 403 M C -2.353 173.982 176.300 0.057 0.000 1.443 403 M CA -1.774 53.552 55.300 0.044 0.000 1.110 403 M CB 0.939 33.574 32.600 0.058 0.000 1.773 403 M HN -0.073 nan 8.290 nan 0.000 0.463 404 P HA 0.211 nan 4.420 nan 0.000 0.269 404 P C -0.908 176.449 177.300 0.096 0.000 1.209 404 P CA -0.170 62.980 63.100 0.083 0.000 0.776 404 P CB 0.870 32.618 31.700 0.080 0.000 0.876 405 V N 0.941 120.919 119.914 0.107 0.000 3.159 405 V HA 0.841 4.962 4.120 0.000 0.000 0.308 405 V C -0.329 175.841 176.094 0.127 0.000 1.190 405 V CA -0.829 61.537 62.300 0.110 0.000 1.037 405 V CB 2.089 33.964 31.823 0.087 0.000 1.060 405 V HN 0.872 nan 8.190 nan 0.000 0.437 406 A N 2.202 125.093 122.820 0.118 0.000 2.604 406 A HA 0.926 5.246 4.320 0.000 0.000 0.295 406 A C -1.947 175.691 177.584 0.091 0.000 1.067 406 A CA -0.470 51.642 52.037 0.125 0.000 0.683 406 A CB 1.643 20.714 19.000 0.118 0.000 1.281 406 A HN 0.728 nan 8.150 nan 0.000 0.407 407 L N 1.199 122.469 121.223 0.079 0.000 2.362 407 L HA 0.680 5.020 4.340 0.000 0.000 0.275 407 L C -1.070 175.828 176.870 0.047 0.000 0.998 407 L CA -1.013 53.858 54.840 0.052 0.000 0.820 407 L CB 2.184 44.264 42.059 0.036 0.000 1.270 407 L HN 0.457 nan 8.230 nan 0.000 0.415 408 V N 2.150 122.080 119.914 0.027 0.000 2.376 408 V HA 0.325 4.445 4.120 0.000 0.000 0.287 408 V C -0.241 175.856 176.094 0.004 0.000 1.015 408 V CA -0.616 61.696 62.300 0.020 0.000 0.834 408 V CB 1.630 33.456 31.823 0.004 0.000 1.001 408 V HN 0.763 nan 8.190 nan 0.000 0.428 409 E N 4.722 124.934 120.200 0.019 0.000 2.191 409 E HA 0.327 4.677 4.350 0.000 0.000 0.278 409 E C 0.029 176.635 176.600 0.010 0.000 0.972 409 E CA -0.551 55.857 56.400 0.012 0.000 0.804 409 E CB 0.653 30.366 29.700 0.022 0.000 1.110 409 E HN 0.656 nan 8.360 nan 0.000 0.394 410 N N 2.417 121.113 118.700 -0.006 0.000 2.725 410 N HA -0.148 4.592 4.740 0.000 0.000 0.251 410 N C -0.230 175.257 175.510 -0.039 0.000 1.031 410 N CA 1.081 54.121 53.050 -0.016 0.000 0.720 410 N CB -1.363 37.121 38.487 -0.005 0.000 0.930 410 N HN 0.707 nan 8.380 nan 0.000 0.543 411 G N -0.019 108.739 108.800 -0.070 0.000 2.474 411 G HA2 0.224 4.184 3.960 0.000 0.000 0.233 411 G HA3 0.224 4.184 3.960 0.000 0.000 0.233 411 G C 1.052 175.787 174.900 -0.275 0.000 1.278 411 G CA 1.310 46.327 45.100 -0.140 0.000 0.861 411 G HN 1.122 nan 8.290 nan 0.000 0.567 412 T N -2.340 111.908 114.554 -0.510 0.000 7.578 412 T HA -0.320 4.030 4.350 0.000 0.000 0.299 412 T C 0.858 175.335 174.700 -0.371 0.000 2.097 412 T CA 2.029 63.541 62.100 -0.981 0.000 3.248 412 T CB -2.456 65.726 68.868 -1.143 0.000 2.014 412 T HN 2.237 nan 8.240 nan 0.000 1.198 413 S N 0.454 116.095 115.700 -0.098 0.000 2.693 413 S HA 0.700 5.170 4.470 0.000 0.000 0.276 413 S C 1.718 176.425 174.600 0.178 0.000 1.192 413 S CA -0.308 57.913 58.200 0.036 0.000 0.994 413 S CB 1.814 65.007 63.200 -0.010 0.000 1.012 413 S HN 1.514 nan 8.310 nan 0.000 0.550 414 V N -1.102 118.866 119.914 0.090 0.000 3.241 414 V HA 0.052 4.172 4.120 0.000 0.000 0.269 414 V C 1.276 177.150 176.094 -0.365 0.000 1.151 414 V CA 1.585 63.873 62.300 -0.019 0.000 1.158 414 V CB -1.668 30.135 31.823 -0.033 0.000 0.764 414 V HN 0.971 nan 8.190 nan 0.000 0.508 415 K N 0.322 120.561 120.400 -0.268 0.000 2.537 415 K HA 0.301 4.621 4.320 0.000 0.000 0.206 415 K C 0.583 177.113 176.600 -0.117 0.000 1.041 415 K CA -0.448 55.599 56.287 -0.399 0.000 1.090 415 K CB 0.235 32.623 32.500 -0.187 0.000 0.833 415 K HN 0.523 nan 8.250 nan 0.000 0.493 416 Q N 2.557 122.398 119.800 0.068 0.000 2.286 416 Q HA -0.034 4.306 4.340 0.000 0.000 0.290 416 Q C -0.833 175.327 176.000 0.266 0.000 1.049 416 Q CA 0.262 56.186 55.803 0.200 0.000 0.923 416 Q CB 0.684 29.614 28.738 0.320 0.000 1.183 416 Q HN 0.379 nan 8.270 nan 0.000 0.383 417 R N 3.027 123.618 120.500 0.152 0.000 2.480 417 R HA 0.503 4.843 4.340 0.000 0.000 0.306 417 R C -1.833 174.521 176.300 0.090 0.000 0.958 417 R CA -0.577 55.598 56.100 0.125 0.000 0.861 417 R CB 1.442 31.796 30.300 0.090 0.000 1.171 417 R HN 0.438 nan 8.270 nan 0.000 0.445 418 V N 5.266 125.233 119.914 0.087 0.000 2.448 418 V HA 0.490 4.610 4.120 0.000 0.000 0.295 418 V C -0.540 175.613 176.094 0.098 0.000 1.025 418 V CA -0.690 61.663 62.300 0.087 0.000 0.859 418 V CB 1.728 33.603 31.823 0.087 0.000 0.988 418 V HN 0.556 nan 8.190 nan 0.000 0.431 419 V N 4.758 124.731 119.914 0.098 0.000 2.823 419 V HA 0.756 4.876 4.120 0.000 0.000 0.312 419 V C -0.718 175.459 176.094 0.139 0.000 1.072 419 V CA -0.596 61.749 62.300 0.075 0.000 0.937 419 V CB 2.270 34.106 31.823 0.021 0.000 1.013 419 V HN 1.212 nan 8.190 nan 0.000 0.430 420 H N 0.864 119.944 119.070 0.016 0.000 3.014 420 H HA 0.938 5.494 4.556 0.000 0.000 0.337 420 H C -0.314 175.024 175.328 0.016 0.000 1.320 420 H CA -0.038 56.023 56.048 0.020 0.000 1.128 420 H CB 1.863 31.641 29.762 0.027 0.000 1.862 420 H HN 0.984 nan 8.280 nan 0.000 0.536 421 G N -0.357 108.508 108.800 0.109 0.000 2.539 421 G HA2 0.433 4.393 3.960 0.000 0.000 0.138 421 G HA3 0.433 4.393 3.960 0.000 0.000 0.138 421 G C -1.088 173.861 174.900 0.083 0.000 1.148 421 G CA -0.197 44.928 45.100 0.041 0.000 1.057 421 G HN 1.228 nan 8.290 nan 0.000 0.511 422 V N -0.819 119.119 119.914 0.040 0.000 3.019 422 V HA 0.674 4.794 4.120 0.000 0.000 0.317 422 V C 1.624 177.735 176.094 0.027 0.000 1.094 422 V CA -0.552 61.772 62.300 0.040 0.000 1.000 422 V CB 1.506 33.345 31.823 0.026 0.000 1.060 422 V HN 0.915 nan 8.190 nan 0.000 0.443 423 L N 1.439 122.680 121.223 0.030 0.000 2.081 423 L HA -0.147 4.193 4.340 0.000 0.000 0.212 423 L C 2.593 179.461 176.870 -0.003 0.000 1.080 423 L CA 2.597 57.449 54.840 0.020 0.000 0.754 423 L CB -0.190 41.888 42.059 0.030 0.000 0.893 423 L HN 1.134 nan 8.230 nan 0.000 0.433 424 T N -3.856 110.694 114.554 -0.007 0.000 3.155 424 T HA -0.152 4.198 4.350 0.000 0.000 0.264 424 T C 1.235 175.920 174.700 -0.024 0.000 1.160 424 T CA 0.676 62.764 62.100 -0.020 0.000 1.075 424 T CB -0.121 68.735 68.868 -0.019 0.000 0.921 424 T HN 0.507 nan 8.240 nan 0.000 0.533 425 Q N -0.611 119.178 119.800 -0.019 0.000 2.159 425 Q HA 0.446 4.786 4.340 0.000 0.000 0.217 425 Q C 1.577 177.562 176.000 -0.025 0.000 0.818 425 Q CA -0.326 55.463 55.803 -0.023 0.000 1.008 425 Q CB 0.338 29.063 28.738 -0.022 0.000 1.148 425 Q HN 0.403 nan 8.270 nan 0.000 0.491 426 L N 0.186 121.393 121.223 -0.027 0.000 1.961 426 L HA -0.132 4.208 4.340 0.000 0.000 0.210 426 L C 2.058 178.904 176.870 -0.040 0.000 1.072 426 L CA 1.940 56.761 54.840 -0.032 0.000 0.749 426 L CB -0.611 41.421 42.059 -0.045 0.000 0.889 426 L HN 0.450 nan 8.230 nan 0.000 0.432 427 G N -1.208 107.561 108.800 -0.052 0.000 2.485 427 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 427 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 427 G C 1.429 176.306 174.900 -0.039 0.000 1.115 427 G CA 0.938 46.008 45.100 -0.051 0.000 0.751 427 G HN 0.493 nan 8.290 nan 0.000 0.567 428 E N -0.489 119.690 120.200 -0.035 0.000 2.076 428 E HA 0.089 4.439 4.350 0.000 0.000 0.190 428 E C 2.537 179.122 176.600 -0.026 0.000 0.979 428 E CA 0.082 56.464 56.400 -0.030 0.000 0.807 428 E CB -0.082 29.600 29.700 -0.031 0.000 0.761 428 E HN 0.416 nan 8.360 nan 0.000 0.454 429 L N 0.330 121.538 121.223 -0.025 0.000 2.275 429 L HA -0.103 4.237 4.340 0.000 0.000 0.215 429 L C 2.410 179.273 176.870 -0.013 0.000 1.119 429 L CA 0.725 55.553 54.840 -0.020 0.000 0.790 429 L CB -0.255 41.796 42.059 -0.014 0.000 0.919 429 L HN 0.152 nan 8.230 nan 0.000 0.443 430 A N -1.041 121.769 122.820 -0.017 0.000 1.968 430 A HA -0.158 4.162 4.320 0.000 0.000 0.217 430 A C 2.069 179.646 177.584 -0.011 0.000 1.169 430 A CA 0.919 52.947 52.037 -0.014 0.000 0.638 430 A CB -0.248 18.738 19.000 -0.024 0.000 0.812 430 A HN 0.349 nan 8.150 nan 0.000 0.446 431 Q N -0.791 119.000 119.800 -0.015 0.000 2.387 431 Q HA 0.013 4.353 4.340 0.000 0.000 0.211 431 Q C 1.065 177.060 176.000 -0.009 0.000 0.952 431 Q CA 0.372 56.167 55.803 -0.012 0.000 0.957 431 Q CB 0.173 28.901 28.738 -0.016 0.000 1.002 431 Q HN 0.835 nan 8.270 nan 0.000 0.502 432 Q N -0.548 119.248 119.800 -0.007 0.000 2.189 432 Q HA 0.153 4.493 4.340 0.000 0.000 0.223 432 Q C -0.467 175.535 176.000 0.004 0.000 0.828 432 Q CA -0.042 55.759 55.803 -0.004 0.000 0.967 432 Q CB 1.024 29.757 28.738 -0.008 0.000 1.139 432 Q HN 0.021 nan 8.270 nan 0.000 0.497 433 V N -0.665 119.252 119.914 0.005 0.000 3.160 433 V HA 0.562 4.682 4.120 0.000 0.000 0.310 433 V C -0.678 175.421 176.094 0.008 0.000 1.181 433 V CA -0.990 61.316 62.300 0.010 0.000 1.047 433 V CB 2.198 34.028 31.823 0.012 0.000 1.068 433 V HN 0.094 nan 8.190 nan 0.000 0.441 434 E N -0.476 119.731 120.200 0.011 0.000 2.433 434 E HA 0.550 4.900 4.350 0.000 0.000 0.273 434 E C -1.187 175.421 176.600 0.012 0.000 0.950 434 E CA -0.818 55.589 56.400 0.011 0.000 0.796 434 E CB 2.280 31.987 29.700 0.011 0.000 1.330 434 E HN 0.630 nan 8.360 nan 0.000 0.455 435 S N 1.929 117.638 115.700 0.015 0.000 2.576 435 S HA 0.244 4.714 4.470 0.000 0.000 0.276 435 S C -2.172 172.439 174.600 0.019 0.000 1.339 435 S CA -0.897 57.314 58.200 0.018 0.000 1.039 435 S CB 0.126 63.339 63.200 0.023 0.000 0.902 435 S HN 0.242 nan 8.310 nan 0.000 0.516 436 P HA 0.682 nan 4.420 nan 0.000 0.292 436 P C -1.424 175.875 177.300 -0.001 0.000 1.283 436 P CA -0.581 62.528 63.100 0.014 0.000 0.835 436 P CB 1.225 32.938 31.700 0.021 0.000 1.017 437 A N 2.206 125.021 122.820 -0.008 0.000 2.587 437 A HA 0.773 5.093 4.320 0.000 0.000 0.293 437 A C -1.561 175.997 177.584 -0.043 0.000 1.087 437 A CA -0.679 51.346 52.037 -0.020 0.000 0.692 437 A CB 1.097 20.096 19.000 -0.001 0.000 1.291 437 A HN 0.466 nan 8.150 nan 0.000 0.407 438 L N 0.931 122.120 121.223 -0.056 0.000 2.341 438 L HA 0.629 4.969 4.340 0.000 0.000 0.267 438 L C -0.916 175.965 176.870 0.018 0.000 1.009 438 L CA -0.673 54.123 54.840 -0.074 0.000 0.819 438 L CB 1.984 43.938 42.059 -0.174 0.000 1.323 438 L HN 0.614 nan 8.230 nan 0.000 0.425 439 I N 2.935 123.567 120.570 0.104 0.000 2.404 439 I HA 0.433 4.603 4.170 0.000 0.000 0.293 439 I C -0.645 175.626 176.117 0.257 0.000 0.992 439 I CA -0.432 60.968 61.300 0.165 0.000 1.149 439 I CB 1.975 40.060 38.000 0.142 0.000 1.315 439 I HN 0.360 nan 8.210 nan 0.000 0.446 440 I N 6.659 127.341 120.570 0.186 0.000 2.418 440 I HA 0.405 4.575 4.170 0.000 0.000 0.287 440 I C -0.728 175.505 176.117 0.193 0.000 1.008 440 I CA -0.784 60.623 61.300 0.177 0.000 1.104 440 I CB 2.000 40.065 38.000 0.109 0.000 1.264 440 I HN 0.184 nan 8.210 nan 0.000 0.438 441 V N 5.276 125.332 119.914 0.236 0.000 2.448 441 V HA 0.960 5.080 4.120 0.000 0.000 0.295 441 V C 0.289 176.482 176.094 0.165 0.000 1.025 441 V CA -0.284 62.144 62.300 0.214 0.000 0.859 441 V CB 1.379 33.383 31.823 0.302 0.000 0.988 441 V HN 1.030 nan 8.190 nan 0.000 0.431 442 G N 4.044 112.926 108.800 0.136 0.000 2.339 442 G HA2 0.167 4.127 3.960 0.000 0.000 0.302 442 G HA3 0.167 4.127 3.960 0.000 0.000 0.302 442 G C -0.294 174.678 174.900 0.121 0.000 1.425 442 G CA -0.870 44.304 45.100 0.124 0.000 0.899 442 G HN 0.480 nan 8.290 nan 0.000 0.619 443 R N -0.388 120.187 120.500 0.125 0.000 2.280 443 R HA 0.015 4.355 4.340 0.000 0.000 0.207 443 R C 2.605 179.071 176.300 0.277 0.000 1.043 443 R CA 1.367 57.543 56.100 0.126 0.000 1.006 443 R CB -0.193 30.092 30.300 -0.025 0.000 0.885 443 R HN 0.632 nan 8.270 nan 0.000 0.467 444 V N -2.419 117.664 119.914 0.281 0.000 2.720 444 V HA -0.148 3.972 4.120 0.000 0.000 0.256 444 V C 2.024 178.190 176.094 0.119 0.000 1.082 444 V CA 1.259 63.683 62.300 0.207 0.000 1.101 444 V CB -0.683 31.220 31.823 0.133 0.000 0.693 444 V HN -0.008 nan 8.190 nan 0.000 0.479 445 V N 1.269 121.245 119.914 0.105 0.000 2.469 445 V HA -0.239 3.881 4.120 0.000 0.000 0.251 445 V C 3.031 179.128 176.094 0.005 0.000 1.064 445 V CA 2.197 64.526 62.300 0.050 0.000 1.066 445 V CB -1.328 30.532 31.823 0.062 0.000 0.667 445 V HN 0.667 nan 8.190 nan 0.000 0.461 446 A N -0.397 122.452 122.820 0.048 0.000 2.067 446 A HA -0.082 4.238 4.320 0.000 0.000 0.219 446 A C 2.130 179.721 177.584 0.011 0.000 1.158 446 A CA 1.245 53.297 52.037 0.026 0.000 0.661 446 A CB -0.499 18.540 19.000 0.064 0.000 0.801 446 A HN 0.542 nan 8.150 nan 0.000 0.452 447 L N -0.930 120.305 121.223 0.020 0.000 2.353 447 L HA -0.146 4.194 4.340 0.000 0.000 0.220 447 L C 2.595 179.464 176.870 -0.002 0.000 1.133 447 L CA 1.118 55.952 54.840 -0.010 0.000 0.798 447 L CB -0.424 41.614 42.059 -0.035 0.000 0.922 447 L HN 0.446 nan 8.230 nan 0.000 0.445 448 R N 0.329 120.812 120.500 -0.028 0.000 2.159 448 R HA -0.230 4.110 4.340 0.000 0.000 0.237 448 R C 1.902 178.185 176.300 -0.029 0.000 1.131 448 R CA 1.548 57.624 56.100 -0.039 0.000 0.982 448 R CB -0.306 29.920 30.300 -0.124 0.000 0.868 448 R HN 0.402 nan 8.270 nan 0.000 0.453 449 D N 0.267 120.647 120.400 -0.033 0.000 2.263 449 D HA -0.155 4.485 4.640 0.000 0.000 0.208 449 D C 0.883 177.194 176.300 0.019 0.000 0.971 449 D CA 1.088 55.086 54.000 -0.005 0.000 0.867 449 D CB 0.296 41.099 40.800 0.004 0.000 0.929 449 D HN 0.315 nan 8.370 nan 0.000 0.492 450 K N -0.787 119.628 120.400 0.025 0.000 2.399 450 K HA 0.195 4.515 4.320 0.000 0.000 0.196 450 K C 1.615 178.253 176.600 0.063 0.000 1.117 450 K CA -0.049 56.262 56.287 0.040 0.000 0.965 450 K CB 0.903 33.424 32.500 0.034 0.000 0.983 450 K HN 0.086 nan 8.250 nan 0.000 0.531 451 L N 0.852 122.121 121.223 0.077 0.000 2.693 451 L HA 0.168 4.508 4.340 0.000 0.000 0.235 451 L C 0.441 177.434 176.870 0.205 0.000 1.127 451 L CA -0.269 54.649 54.840 0.130 0.000 0.914 451 L CB -0.154 41.981 42.059 0.126 0.000 1.193 451 L HN 0.189 nan 8.230 nan 0.000 0.502 452 N N 1.485 120.265 118.700 0.132 0.000 2.447 452 N HA -0.083 4.657 4.740 0.000 0.000 0.263 452 N C 0.373 176.001 175.510 0.198 0.000 1.226 452 N CA 0.175 53.286 53.050 0.102 0.000 0.906 452 N CB 0.597 39.106 38.487 0.036 0.000 1.060 452 N HN 0.408 nan 8.380 nan 0.000 0.468 453 W N 4.139 125.477 121.300 0.063 0.000 2.340 453 W HA 0.256 4.917 4.660 0.000 0.000 0.250 453 W C -0.956 175.634 176.519 0.118 0.000 0.952 453 W CA -0.407 56.974 57.345 0.059 0.000 1.219 453 W CB -0.098 29.378 29.460 0.027 0.000 0.921 453 W HN 0.199 nan 8.180 nan 0.000 0.603 454 F N 3.904 123.394 119.950 -0.766 0.000 2.399 454 F HA 0.498 5.025 4.527 0.000 0.000 0.334 454 F C 1.126 176.756 175.800 -0.284 0.000 1.097 454 F CA -0.628 56.949 58.000 -0.705 0.000 1.076 454 F CB 1.534 39.871 39.000 -1.106 0.000 1.162 454 F HN -0.197 nan 8.300 nan 0.000 0.495 455 S N 4.503 119.818 115.700 -0.642 0.000 2.560 455 S HA 0.050 4.520 4.470 0.000 0.000 0.284 455 S C -0.300 174.062 174.600 -0.395 0.000 1.327 455 S CA -0.513 57.407 58.200 -0.466 0.000 1.055 455 S CB 0.137 63.054 63.200 -0.471 0.000 0.868 455 S HN 0.731 nan 8.310 nan 0.000 0.506 456 N N 1.770 120.229 118.700 -0.403 0.000 2.466 456 N HA 0.520 5.260 4.740 0.000 0.000 0.294 456 N C -1.154 173.953 175.510 -0.672 0.000 1.129 456 N CA -0.304 52.565 53.050 -0.302 0.000 0.931 456 N CB 0.995 39.408 38.487 -0.123 0.000 1.193 456 N HN 0.816 nan 8.380 nan 0.000 0.500 457 H N 0.000 119.064 119.070 -0.011 0.000 2.539 457 H HA 0.000 4.556 4.556 0.000 0.000 0.296 457 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 457 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 457 H HN 0.000 nan 8.280 nan 0.000 0.496