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 3pw8_1_D DATA FIRST_RESID 2 DATA SEQUENCE TQEERFEQRI AQETAIEPQD WMPDAYRKTL IRQIGQHAHS EIVGMLPEGN DATA SEQUENCE WITRAPTLRR KAILLAKVQD EAGHGLYLYS AAETLGCARE DIYQKMLDGR DATA SEQUENCE MKYSSIFNYP TLSWADIGVI GWLVDGAAIV NQVALCRTSY GPYARAMVKI DATA SEQUENCE CKEESFHQRQ GFEACMALAQ GSEAQKQMLQ DAINRFWWPA LMMFGPNDDN DATA SEQUENCE SPNSARSLTW KIKRFTNDEL RQRFVDNTVP QVEMLGMTVP DPDLHFDTES DATA SEQUENCE GHYRFGEIDW QEFNEVINGR GICNQERLDA KRKAWEEGTW VREAALAHAQ DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.603 174.700 -0.162 0.000 1.109 2 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 2 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 3 Q N 1.800 121.410 119.800 -0.317 0.000 1.948 3 Q HA -0.134 4.210 4.340 0.006 0.000 0.205 3 Q C 2.729 178.397 176.000 -0.554 0.000 0.992 3 Q CA 2.640 58.059 55.803 -0.639 0.000 0.849 3 Q CB -0.704 27.381 28.738 -1.088 0.000 0.918 3 Q HN 0.814 nan 8.270 nan 0.000 0.421 4 E N 0.814 120.753 120.200 -0.435 0.000 2.118 4 E HA -0.210 4.143 4.350 0.006 0.000 0.195 4 E C 1.909 178.607 176.600 0.162 0.000 0.992 4 E CA 2.064 58.484 56.400 0.034 0.000 0.804 4 E CB -1.036 28.726 29.700 0.104 0.000 0.741 4 E HN 0.664 nan 8.360 nan 0.000 0.458 5 E N -0.095 120.136 120.200 0.051 0.000 2.106 5 E HA -0.052 4.302 4.350 0.006 0.000 0.192 5 E C 2.425 179.079 176.600 0.090 0.000 0.984 5 E CA 2.342 58.785 56.400 0.073 0.000 0.806 5 E CB -1.110 28.603 29.700 0.022 0.000 0.750 5 E HN 0.776 nan 8.360 nan 0.000 0.458 6 R N -0.363 120.181 120.500 0.074 0.000 2.073 6 R HA 0.167 4.511 4.340 0.006 0.000 0.229 6 R C 2.244 178.621 176.300 0.129 0.000 1.120 6 R CA 1.482 57.627 56.100 0.075 0.000 0.967 6 R CB -1.404 28.923 30.300 0.045 0.000 0.862 6 R HN 0.599 nan 8.270 nan 0.000 0.436 7 F N 2.227 122.219 119.950 0.071 0.000 2.043 7 F HA -0.249 4.282 4.527 0.006 0.000 0.297 7 F C 2.259 178.090 175.800 0.052 0.000 1.121 7 F CA 2.286 60.335 58.000 0.082 0.000 1.199 7 F CB 0.017 39.130 39.000 0.189 0.000 0.968 7 F HN 0.282 nan 8.300 nan 0.000 0.478 8 E N 0.123 120.475 120.200 0.253 0.000 2.169 8 E HA -0.358 3.996 4.350 0.006 0.000 0.202 8 E C 2.342 178.944 176.600 0.004 0.000 1.016 8 E CA 2.097 58.586 56.400 0.148 0.000 0.817 8 E CB -1.091 28.726 29.700 0.195 0.000 0.736 8 E HN 0.755 nan 8.360 nan 0.000 0.462 9 Q N 1.266 121.066 119.800 0.001 0.000 2.083 9 Q HA -0.071 4.273 4.340 0.006 0.000 0.198 9 Q C 2.112 178.074 176.000 -0.063 0.000 0.969 9 Q CA 1.477 57.269 55.803 -0.018 0.000 0.838 9 Q CB -0.642 28.097 28.738 0.002 0.000 0.900 9 Q HN 0.213 nan 8.270 nan 0.000 0.436 10 R N -0.282 120.153 120.500 -0.108 0.000 2.083 10 R HA -0.055 4.288 4.340 0.006 0.000 0.237 10 R C 2.360 178.556 176.300 -0.174 0.000 1.137 10 R CA 1.571 57.591 56.100 -0.133 0.000 0.951 10 R CB -0.430 29.770 30.300 -0.167 0.000 0.851 10 R HN 0.547 nan 8.270 nan 0.000 0.434 11 I N 0.452 120.841 120.570 -0.302 0.000 2.069 11 I HA -0.293 3.880 4.170 0.006 0.000 0.237 11 I C 2.509 178.571 176.117 -0.091 0.000 1.053 11 I CA 1.731 62.890 61.300 -0.235 0.000 1.311 11 I CB -1.294 36.529 38.000 -0.296 0.000 1.030 11 I HN 0.246 nan 8.210 nan 0.000 0.398 12 A N 0.921 123.702 122.820 -0.064 0.000 1.986 12 A HA -0.243 4.081 4.320 0.006 0.000 0.220 12 A C 2.143 179.714 177.584 -0.022 0.000 1.171 12 A CA 1.933 53.957 52.037 -0.023 0.000 0.640 12 A CB -0.742 18.253 19.000 -0.007 0.000 0.811 12 A HN 0.739 nan 8.150 nan 0.000 0.451 13 Q N -1.974 117.807 119.800 -0.031 0.000 2.398 13 Q HA 0.212 4.555 4.340 0.006 0.000 0.204 13 Q C -0.013 175.975 176.000 -0.020 0.000 0.932 13 Q CA 0.595 56.385 55.803 -0.021 0.000 0.916 13 Q CB 0.077 28.803 28.738 -0.020 0.000 1.024 13 Q HN 0.626 nan 8.270 nan 0.000 0.504 14 E N 0.460 120.642 120.200 -0.029 0.000 2.399 14 E HA -0.089 4.264 4.350 0.006 0.000 0.273 14 E C -1.270 175.319 176.600 -0.018 0.000 1.059 14 E CA 0.292 56.680 56.400 -0.020 0.000 0.789 14 E CB -1.221 28.474 29.700 -0.007 0.000 1.327 14 E HN 0.283 nan 8.360 nan 0.000 0.398 15 T N 0.617 115.152 114.554 -0.032 0.000 2.767 15 T HA 0.617 4.970 4.350 0.006 0.000 0.284 15 T C 0.243 174.931 174.700 -0.020 0.000 0.973 15 T CA 0.013 62.099 62.100 -0.023 0.000 0.996 15 T CB 1.400 70.254 68.868 -0.024 0.000 0.927 15 T HN 0.400 nan 8.240 nan 0.000 0.456 16 A N 4.751 127.568 122.820 -0.004 0.000 2.524 16 A HA 0.377 4.701 4.320 0.006 0.000 0.250 16 A C 0.621 178.222 177.584 0.028 0.000 1.078 16 A CA -0.478 51.566 52.037 0.012 0.000 0.761 16 A CB -0.287 18.709 19.000 -0.008 0.000 1.012 16 A HN 0.731 nan 8.150 nan 0.000 0.500 17 I N 2.328 122.953 120.570 0.092 0.000 2.692 17 I HA 0.186 4.359 4.170 0.006 0.000 0.284 17 I C 0.625 176.838 176.117 0.161 0.000 1.159 17 I CA 0.436 61.842 61.300 0.177 0.000 1.423 17 I CB -0.008 38.195 38.000 0.338 0.000 1.380 17 I HN 0.618 nan 8.210 nan 0.000 0.580 18 E N 6.628 126.925 120.200 0.161 0.000 2.359 18 E HA 0.369 4.722 4.350 0.006 0.000 0.266 18 E C -1.909 174.815 176.600 0.205 0.000 0.920 18 E CA -1.757 54.696 56.400 0.089 0.000 0.788 18 E CB 1.418 31.139 29.700 0.034 0.000 1.279 18 E HN 0.164 nan 8.360 nan 0.000 0.438 19 P HA -0.192 nan 4.420 nan 0.000 0.216 19 P C 0.851 178.234 177.300 0.140 0.000 1.153 19 P CA 1.655 64.879 63.100 0.206 0.000 0.858 19 P CB 0.326 32.102 31.700 0.128 0.000 0.789 20 Q N -1.075 118.789 119.800 0.105 0.000 2.201 20 Q HA 0.166 4.509 4.340 0.006 0.000 0.217 20 Q C -0.402 175.658 176.000 0.101 0.000 0.860 20 Q CA 0.109 55.963 55.803 0.086 0.000 0.984 20 Q CB -0.754 28.024 28.738 0.066 0.000 1.095 20 Q HN 0.160 nan 8.270 nan 0.000 0.477 21 D N 0.840 121.314 120.400 0.124 0.000 2.383 21 D HA 0.212 4.856 4.640 0.006 0.000 0.248 21 D C -0.941 175.458 176.300 0.164 0.000 1.170 21 D CA -0.307 53.786 54.000 0.155 0.000 0.977 21 D CB 0.538 41.442 40.800 0.173 0.000 1.120 21 D HN 0.300 nan 8.370 nan 0.000 0.481 22 W N 1.475 122.796 121.300 0.035 0.000 2.316 22 W HA 0.426 5.089 4.660 0.006 0.000 0.321 22 W C -0.514 175.959 176.519 -0.077 0.000 1.203 22 W CA -0.450 56.881 57.345 -0.024 0.000 1.214 22 W CB 0.307 29.747 29.460 -0.033 0.000 1.169 22 W HN 0.221 nan 8.180 nan 0.000 0.561 23 M N 5.255 124.118 119.600 -1.227 0.000 2.465 23 M HA 0.491 4.974 4.480 0.006 0.000 0.284 23 M C -2.880 172.225 176.300 -1.991 0.000 1.212 23 M CA -2.277 52.113 55.300 -1.517 0.000 0.910 23 M CB 1.761 33.918 32.600 -0.738 0.000 1.725 23 M HN 0.083 nan 8.290 nan 0.000 0.477 24 P HA 0.078 nan 4.420 nan 0.000 0.266 24 P C -0.337 176.553 177.300 -0.683 0.000 1.195 24 P CA 0.328 62.770 63.100 -1.096 0.000 0.768 24 P CB 0.502 31.721 31.700 -0.802 0.000 0.838 25 D N 2.532 122.691 120.400 -0.403 0.000 2.149 25 D HA -0.187 4.457 4.640 0.006 0.000 0.198 25 D C 1.787 177.991 176.300 -0.160 0.000 0.990 25 D CA 1.730 55.584 54.000 -0.243 0.000 0.839 25 D CB -0.169 40.557 40.800 -0.123 0.000 0.948 25 D HN 0.359 nan 8.370 nan 0.000 0.460 26 A N -0.937 121.834 122.820 -0.081 0.000 2.014 26 A HA -0.121 4.202 4.320 0.006 0.000 0.218 26 A C 2.044 179.643 177.584 0.026 0.000 1.163 26 A CA 1.041 53.116 52.037 0.062 0.000 0.652 26 A CB -1.005 18.159 19.000 0.273 0.000 0.808 26 A HN 0.546 nan 8.150 nan 0.000 0.449 27 Y N 0.089 120.080 120.300 -0.515 0.000 2.263 27 Y HA -0.122 4.431 4.550 0.006 0.000 0.292 27 Y C 2.497 178.144 175.900 -0.422 0.000 1.130 27 Y CA 1.931 59.580 58.100 -0.752 0.000 1.179 27 Y CB -0.196 37.432 38.460 -1.386 0.000 0.998 27 Y HN 0.276 nan 8.280 nan 0.000 0.532 28 R N 0.530 120.872 120.500 -0.263 0.000 2.066 28 R HA -0.154 4.190 4.340 0.006 0.000 0.232 28 R C 2.248 178.402 176.300 -0.244 0.000 1.131 28 R CA 1.881 57.813 56.100 -0.280 0.000 0.955 28 R CB -0.148 30.013 30.300 -0.231 0.000 0.851 28 R HN 0.259 nan 8.270 nan 0.000 0.432 29 K N -0.896 119.407 120.400 -0.161 0.000 2.097 29 K HA -0.116 4.208 4.320 0.006 0.000 0.206 29 K C 2.055 178.597 176.600 -0.096 0.000 1.049 29 K CA 1.772 57.997 56.287 -0.103 0.000 0.933 29 K CB -0.187 32.281 32.500 -0.054 0.000 0.717 29 K HN 0.139 nan 8.250 nan 0.000 0.442 30 T N 0.692 115.194 114.554 -0.087 0.000 2.951 30 T HA 0.006 4.360 4.350 0.006 0.000 0.268 30 T C 1.607 176.224 174.700 -0.138 0.000 1.073 30 T CA 0.685 62.753 62.100 -0.054 0.000 1.134 30 T CB 0.038 68.945 68.868 0.064 0.000 0.884 30 T HN 0.097 nan 8.240 nan 0.000 0.479 31 L N 0.001 121.058 121.223 -0.278 0.000 2.179 31 L HA 0.138 4.482 4.340 0.006 0.000 0.208 31 L C 2.317 179.013 176.870 -0.291 0.000 1.096 31 L CA 0.736 55.366 54.840 -0.350 0.000 0.779 31 L CB -0.261 41.449 42.059 -0.581 0.000 0.922 31 L HN 0.312 nan 8.230 nan 0.000 0.443 32 I N -0.552 119.883 120.570 -0.225 0.000 2.179 32 I HA -0.315 3.859 4.170 0.006 0.000 0.242 32 I C 2.806 178.851 176.117 -0.120 0.000 1.088 32 I CA 1.127 62.334 61.300 -0.155 0.000 1.357 32 I CB -0.365 37.571 38.000 -0.107 0.000 1.051 32 I HN 0.232 nan 8.210 nan 0.000 0.409 33 R N 0.801 121.246 120.500 -0.092 0.000 2.094 33 R HA -0.283 4.060 4.340 0.006 0.000 0.239 33 R C 2.363 178.626 176.300 -0.061 0.000 1.137 33 R CA 2.313 58.382 56.100 -0.051 0.000 0.943 33 R CB -0.344 29.939 30.300 -0.028 0.000 0.850 33 R HN 0.412 nan 8.270 nan 0.000 0.433 34 Q N 0.097 119.847 119.800 -0.083 0.000 2.046 34 Q HA -0.121 4.223 4.340 0.006 0.000 0.200 34 Q C 2.192 178.130 176.000 -0.104 0.000 0.975 34 Q CA 1.744 57.516 55.803 -0.051 0.000 0.836 34 Q CB -0.030 28.708 28.738 -0.000 0.000 0.896 34 Q HN 0.450 nan 8.270 nan 0.000 0.428 35 I N 0.085 120.482 120.570 -0.288 0.000 2.315 35 I HA -0.153 4.020 4.170 0.006 0.000 0.248 35 I C 2.297 178.272 176.117 -0.236 0.000 1.117 35 I CA 0.936 62.008 61.300 -0.380 0.000 1.404 35 I CB -0.573 37.092 38.000 -0.558 0.000 1.071 35 I HN 0.349 nan 8.210 nan 0.000 0.419 36 G N 0.275 108.943 108.800 -0.221 0.000 2.459 36 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 36 G HA3 -0.276 3.688 3.960 0.006 0.000 0.217 36 G C 1.577 176.150 174.900 -0.545 0.000 1.183 36 G CA 0.590 45.495 45.100 -0.325 0.000 0.776 36 G HN 0.398 nan 8.290 nan 0.000 0.552 37 Q N -0.972 118.691 119.800 -0.228 0.000 2.224 37 Q HA -0.077 4.267 4.340 0.006 0.000 0.203 37 Q C 2.187 178.209 176.000 0.037 0.000 0.970 37 Q CA 1.081 56.867 55.803 -0.028 0.000 0.865 37 Q CB -0.194 28.589 28.738 0.076 0.000 0.922 37 Q HN 0.780 nan 8.270 nan 0.000 0.445 38 H N -0.240 118.782 119.070 -0.080 0.000 2.387 38 H HA -0.085 4.474 4.556 0.006 0.000 0.299 38 H C 1.957 177.244 175.328 -0.068 0.000 1.090 38 H CA 1.186 57.223 56.048 -0.017 0.000 1.332 38 H CB 0.223 29.989 29.762 0.007 0.000 1.386 38 H HN 0.307 nan 8.280 nan 0.000 0.516 39 A N 0.027 122.786 122.820 -0.103 0.000 1.897 39 A HA -0.168 4.156 4.320 0.006 0.000 0.215 39 A C 1.886 179.404 177.584 -0.110 0.000 1.181 39 A CA 1.373 53.205 52.037 -0.341 0.000 0.620 39 A CB -0.525 17.817 19.000 -1.096 0.000 0.821 39 A HN 0.490 nan 8.150 nan 0.000 0.443 40 H N 0.537 119.610 119.070 0.004 0.000 2.353 40 H HA -0.089 4.470 4.556 0.006 0.000 0.298 40 H C 2.530 177.925 175.328 0.111 0.000 1.103 40 H CA 1.493 57.611 56.048 0.116 0.000 1.293 40 H CB -0.746 29.116 29.762 0.167 0.000 1.372 40 H HN 0.447 nan 8.280 nan 0.000 0.501 41 S N 0.724 116.609 115.700 0.308 0.000 2.359 41 S HA -0.136 4.338 4.470 0.006 0.000 0.224 41 S C 1.999 176.693 174.600 0.156 0.000 1.035 41 S CA 1.176 59.588 58.200 0.353 0.000 1.018 41 S CB 0.020 63.426 63.200 0.345 0.000 0.876 41 S HN 0.481 nan 8.310 nan 0.000 0.448 42 E N 0.892 121.170 120.200 0.130 0.000 2.110 42 E HA -0.078 4.276 4.350 0.006 0.000 0.193 42 E C 2.050 178.630 176.600 -0.033 0.000 0.988 42 E CA 0.784 57.222 56.400 0.064 0.000 0.804 42 E CB -0.330 29.437 29.700 0.112 0.000 0.745 42 E HN 0.528 nan 8.360 nan 0.000 0.458 43 I N 0.400 120.979 120.570 0.015 0.000 2.233 43 I HA -0.198 3.976 4.170 0.006 0.000 0.243 43 I C 2.443 178.491 176.117 -0.115 0.000 1.093 43 I CA 0.584 61.897 61.300 0.020 0.000 1.380 43 I CB -0.205 37.912 38.000 0.195 0.000 1.067 43 I HN -0.078 nan 8.210 nan 0.000 0.413 44 V N 1.184 120.971 119.914 -0.211 0.000 2.343 44 V HA -0.224 3.900 4.120 0.006 0.000 0.247 44 V C 2.569 178.345 176.094 -0.530 0.000 1.051 44 V CA 2.128 64.208 62.300 -0.367 0.000 1.036 44 V CB -1.404 30.065 31.823 -0.590 0.000 0.654 44 V HN 0.593 nan 8.190 nan 0.000 0.451 45 G N -0.838 107.376 108.800 -0.977 0.000 2.516 45 G HA2 -0.287 3.676 3.960 0.006 0.000 0.221 45 G HA3 -0.287 3.676 3.960 0.006 0.000 0.221 45 G C 1.532 176.090 174.900 -0.569 0.000 1.107 45 G CA 0.915 45.074 45.100 -1.569 0.000 0.747 45 G HN 0.468 nan 8.290 nan 0.000 0.567 46 M N -0.411 118.998 119.600 -0.318 0.000 2.296 46 M HA 0.115 4.598 4.480 0.006 0.000 0.265 46 M C 2.359 178.611 176.300 -0.079 0.000 1.064 46 M CA 0.804 56.019 55.300 -0.142 0.000 1.109 46 M CB -0.183 32.366 32.600 -0.085 0.000 1.396 46 M HN 0.199 nan 8.290 nan 0.000 0.430 47 L N -0.022 121.146 121.223 -0.092 0.000 2.005 47 L HA -0.114 4.230 4.340 0.006 0.000 0.207 47 L C -0.392 176.514 176.870 0.059 0.000 1.072 47 L CA 1.181 56.013 54.840 -0.012 0.000 0.744 47 L CB -2.236 39.812 42.059 -0.018 0.000 0.895 47 L HN 0.153 nan 8.230 nan 0.000 0.433 48 P HA -0.179 nan 4.420 nan 0.000 0.217 48 P C 1.249 178.669 177.300 0.200 0.000 1.150 48 P CA 1.483 64.701 63.100 0.197 0.000 0.832 48 P CB 0.127 31.997 31.700 0.283 0.000 0.787 49 E N -0.418 119.855 120.200 0.122 0.000 2.107 49 E HA -0.047 4.306 4.350 0.006 0.000 0.191 49 E C 2.341 179.031 176.600 0.151 0.000 0.982 49 E CA 1.079 57.550 56.400 0.118 0.000 0.809 49 E CB -0.833 28.893 29.700 0.043 0.000 0.756 49 E HN 0.198 nan 8.360 nan 0.000 0.459 50 G N 0.961 109.821 108.800 0.100 0.000 2.422 50 G HA2 -0.338 3.626 3.960 0.006 0.000 0.218 50 G HA3 -0.338 3.626 3.960 0.006 0.000 0.218 50 G C 1.357 176.324 174.900 0.112 0.000 1.146 50 G CA 0.732 45.886 45.100 0.089 0.000 0.769 50 G HN 0.264 nan 8.290 nan 0.000 0.547 51 N N -0.912 117.866 118.700 0.130 0.000 2.334 51 N HA -0.138 4.605 4.740 0.006 0.000 0.187 51 N C 1.293 176.803 175.510 0.000 0.000 1.016 51 N CA 0.903 54.002 53.050 0.081 0.000 0.879 51 N CB -0.140 38.435 38.487 0.147 0.000 0.965 51 N HN 0.558 nan 8.380 nan 0.000 0.438 52 W N 0.072 121.443 121.300 0.118 0.000 3.008 52 W HA 0.409 5.073 4.660 0.006 0.000 0.355 52 W C 1.661 178.291 176.519 0.185 0.000 1.095 52 W CA -0.620 56.834 57.345 0.180 0.000 1.738 52 W CB 0.145 29.760 29.460 0.259 0.000 1.091 52 W HN -0.058 nan 8.180 nan 0.000 0.574 53 I N 0.479 121.212 120.570 0.272 0.000 2.091 53 I HA -0.380 3.794 4.170 0.006 0.000 0.239 53 I C 2.721 178.913 176.117 0.125 0.000 1.061 53 I CA 2.291 63.706 61.300 0.192 0.000 1.317 53 I CB -0.999 37.071 38.000 0.117 0.000 1.031 53 I HN -0.020 nan 8.210 nan 0.000 0.401 54 T N -1.421 113.164 114.554 0.053 0.000 2.977 54 T HA -0.139 4.214 4.350 0.006 0.000 0.271 54 T C 1.842 176.537 174.700 -0.008 0.000 1.105 54 T CA 0.989 63.093 62.100 0.007 0.000 1.116 54 T CB -0.265 68.587 68.868 -0.027 0.000 0.878 54 T HN 0.328 nan 8.240 nan 0.000 0.509 55 R N 0.476 120.979 120.500 0.006 0.000 2.334 55 R HA 0.530 4.874 4.340 0.006 0.000 0.212 55 R C 1.036 177.432 176.300 0.160 0.000 0.897 55 R CA 0.139 56.242 56.100 0.005 0.000 1.056 55 R CB 0.203 30.328 30.300 -0.292 0.000 1.046 55 R HN 0.449 nan 8.270 nan 0.000 0.513 56 A N 2.613 125.534 122.820 0.170 0.000 2.587 56 A HA 0.030 4.354 4.320 0.006 0.000 0.235 56 A C -1.341 176.036 177.584 -0.344 0.000 1.044 56 A CA -0.779 51.164 52.037 -0.157 0.000 0.754 56 A CB 0.089 19.040 19.000 -0.081 0.000 0.968 56 A HN 0.062 nan 8.150 nan 0.000 0.509 57 P HA -0.025 nan 4.420 nan 0.000 0.219 57 P C 0.608 177.740 177.300 -0.280 0.000 1.150 57 P CA 1.800 64.634 63.100 -0.443 0.000 0.814 57 P CB -0.174 31.160 31.700 -0.610 0.000 0.787 58 T N -4.078 110.307 114.554 -0.281 0.000 2.907 58 T HA 0.426 4.780 4.350 0.006 0.000 0.292 58 T C 1.153 175.797 174.700 -0.092 0.000 1.043 58 T CA -0.865 61.149 62.100 -0.143 0.000 1.003 58 T CB 1.319 70.124 68.868 -0.106 0.000 1.084 58 T HN -0.213 nan 8.240 nan 0.000 0.483 59 L N 0.452 121.646 121.223 -0.048 0.000 2.043 59 L HA -0.105 4.239 4.340 0.006 0.000 0.212 59 L C 3.114 179.989 176.870 0.007 0.000 1.075 59 L CA 1.506 56.337 54.840 -0.016 0.000 0.752 59 L CB -0.555 41.501 42.059 -0.006 0.000 0.891 59 L HN 0.785 nan 8.230 nan 0.000 0.432 60 R N -0.089 120.416 120.500 0.009 0.000 2.080 60 R HA -0.166 4.178 4.340 0.006 0.000 0.236 60 R C 2.573 178.911 176.300 0.063 0.000 1.137 60 R CA 1.393 57.515 56.100 0.036 0.000 0.943 60 R CB -0.055 30.263 30.300 0.030 0.000 0.846 60 R HN 0.167 nan 8.270 nan 0.000 0.431 61 R N 0.771 121.300 120.500 0.048 0.000 2.120 61 R HA -0.129 4.214 4.340 0.006 0.000 0.234 61 R C 2.107 178.508 176.300 0.168 0.000 1.123 61 R CA 1.285 57.461 56.100 0.127 0.000 0.975 61 R CB -0.436 29.902 30.300 0.063 0.000 0.866 61 R HN 0.314 nan 8.270 nan 0.000 0.446 62 K N 0.206 120.650 120.400 0.075 0.000 2.025 62 K HA -0.041 4.283 4.320 0.006 0.000 0.207 62 K C 1.945 178.611 176.600 0.111 0.000 1.049 62 K CA 1.286 57.631 56.287 0.097 0.000 0.933 62 K CB -0.043 32.479 32.500 0.036 0.000 0.714 62 K HN 0.092 nan 8.250 nan 0.000 0.438 63 A N 1.404 124.280 122.820 0.092 0.000 1.902 63 A HA -0.147 4.177 4.320 0.006 0.000 0.217 63 A C 2.074 179.738 177.584 0.134 0.000 1.181 63 A CA 1.503 53.599 52.037 0.099 0.000 0.623 63 A CB -0.598 18.454 19.000 0.086 0.000 0.818 63 A HN 0.345 nan 8.150 nan 0.000 0.443 64 I N -0.905 119.759 120.570 0.156 0.000 2.226 64 I HA -0.233 3.940 4.170 0.006 0.000 0.245 64 I C 2.407 178.617 176.117 0.155 0.000 1.100 64 I CA 1.170 62.588 61.300 0.196 0.000 1.374 64 I CB -0.288 37.816 38.000 0.175 0.000 1.057 64 I HN 0.373 nan 8.210 nan 0.000 0.413 65 L N 0.553 121.866 121.223 0.150 0.000 2.056 65 L HA -0.160 4.184 4.340 0.006 0.000 0.207 65 L C 2.252 179.160 176.870 0.062 0.000 1.078 65 L CA 1.741 56.649 54.840 0.114 0.000 0.749 65 L CB -0.547 41.643 42.059 0.219 0.000 0.901 65 L HN 0.143 nan 8.230 nan 0.000 0.433 66 L N -0.894 120.379 121.223 0.083 0.000 2.046 66 L HA -0.204 4.139 4.340 0.006 0.000 0.208 66 L C 2.625 179.520 176.870 0.041 0.000 1.077 66 L CA 1.241 56.116 54.840 0.058 0.000 0.747 66 L CB -0.690 41.408 42.059 0.065 0.000 0.896 66 L HN 0.393 nan 8.230 nan 0.000 0.432 67 A N 0.112 122.981 122.820 0.082 0.000 1.873 67 A HA -0.325 3.999 4.320 0.006 0.000 0.218 67 A C 2.334 179.901 177.584 -0.029 0.000 1.193 67 A CA 2.334 54.448 52.037 0.128 0.000 0.629 67 A CB -0.600 18.598 19.000 0.329 0.000 0.826 67 A HN 0.369 nan 8.150 nan 0.000 0.447 68 K N -0.554 119.668 120.400 -0.296 0.000 2.044 68 K HA -0.137 4.187 4.320 0.006 0.000 0.210 68 K C 1.743 178.189 176.600 -0.257 0.000 1.049 68 K CA 1.898 57.793 56.287 -0.653 0.000 0.927 68 K CB -0.300 31.884 32.500 -0.528 0.000 0.713 68 K HN 0.236 nan 8.250 nan 0.000 0.443 69 V N 1.428 121.267 119.914 -0.126 0.000 2.548 69 V HA -0.218 3.906 4.120 0.006 0.000 0.249 69 V C 2.518 178.574 176.094 -0.064 0.000 1.055 69 V CA 1.998 64.255 62.300 -0.072 0.000 1.065 69 V CB -0.494 31.313 31.823 -0.027 0.000 0.681 69 V HN 0.525 nan 8.190 nan 0.000 0.462 70 Q N 0.323 120.093 119.800 -0.049 0.000 2.084 70 Q HA -0.265 4.079 4.340 0.006 0.000 0.202 70 Q C 1.675 177.622 176.000 -0.088 0.000 0.978 70 Q CA 2.257 58.036 55.803 -0.039 0.000 0.844 70 Q CB -0.200 28.536 28.738 -0.002 0.000 0.898 70 Q HN 0.561 nan 8.270 nan 0.000 0.426 71 D N 0.280 120.610 120.400 -0.116 0.000 2.269 71 D HA -0.095 4.549 4.640 0.006 0.000 0.208 71 D C 1.396 177.383 176.300 -0.520 0.000 0.963 71 D CA 0.885 54.719 54.000 -0.277 0.000 0.864 71 D CB 0.045 40.804 40.800 -0.069 0.000 0.936 71 D HN 0.458 nan 8.370 nan 0.000 0.505 72 E N 0.339 120.409 120.200 -0.217 0.000 2.072 72 E HA -0.040 4.314 4.350 0.006 0.000 0.190 72 E C 2.096 178.660 176.600 -0.061 0.000 0.982 72 E CA 0.712 57.060 56.400 -0.086 0.000 0.803 72 E CB 0.044 29.724 29.700 -0.034 0.000 0.755 72 E HN 0.170 nan 8.360 nan 0.000 0.453 73 A N 1.263 124.044 122.820 -0.064 0.000 1.865 73 A HA -0.164 4.160 4.320 0.006 0.000 0.217 73 A C 2.426 180.000 177.584 -0.016 0.000 1.191 73 A CA 1.942 53.968 52.037 -0.018 0.000 0.623 73 A CB -1.391 17.599 19.000 -0.015 0.000 0.826 73 A HN 0.382 nan 8.150 nan 0.000 0.444 74 G N -0.908 107.842 108.800 -0.083 0.000 2.476 74 G HA2 -0.308 3.656 3.960 0.006 0.000 0.218 74 G HA3 -0.308 3.656 3.960 0.006 0.000 0.218 74 G C 1.364 176.275 174.900 0.018 0.000 1.164 74 G CA 1.340 46.401 45.100 -0.064 0.000 0.768 74 G HN 0.816 nan 8.290 nan 0.000 0.560 75 H N -0.024 119.071 119.070 0.043 0.000 2.421 75 H HA 0.024 4.583 4.556 0.006 0.000 0.298 75 H C 2.883 178.211 175.328 -0.001 0.000 1.087 75 H CA 0.236 56.302 56.048 0.030 0.000 1.330 75 H CB -0.008 29.784 29.762 0.050 0.000 1.388 75 H HN 0.416 nan 8.280 nan 0.000 0.526 76 G N 1.000 109.864 108.800 0.107 0.000 2.446 76 G HA2 -0.227 3.736 3.960 0.006 0.000 0.217 76 G HA3 -0.227 3.736 3.960 0.006 0.000 0.217 76 G C 1.615 176.517 174.900 0.004 0.000 1.168 76 G CA 0.751 45.849 45.100 -0.003 0.000 0.771 76 G HN 0.236 nan 8.290 nan 0.000 0.551 77 L N -0.220 121.079 121.223 0.127 0.000 2.046 77 L HA -0.093 4.251 4.340 0.006 0.000 0.208 77 L C 3.223 180.170 176.870 0.128 0.000 1.077 77 L CA 1.846 56.793 54.840 0.179 0.000 0.747 77 L CB -1.011 41.118 42.059 0.118 0.000 0.896 77 L HN 0.431 nan 8.230 nan 0.000 0.432 78 Y N 0.079 120.434 120.300 0.091 0.000 2.181 78 Y HA -0.167 4.386 4.550 0.006 0.000 0.288 78 Y C 2.311 178.233 175.900 0.038 0.000 1.146 78 Y CA 2.062 60.205 58.100 0.072 0.000 1.164 78 Y CB -0.913 37.599 38.460 0.087 0.000 0.982 78 Y HN 0.128 nan 8.280 nan 0.000 0.515 79 L N -1.720 119.491 121.223 -0.022 0.000 2.217 79 L HA -0.137 4.207 4.340 0.006 0.000 0.211 79 L C 2.417 179.222 176.870 -0.109 0.000 1.107 79 L CA 1.102 55.877 54.840 -0.108 0.000 0.783 79 L CB -0.501 41.437 42.059 -0.200 0.000 0.919 79 L HN 0.541 nan 8.230 nan 0.000 0.442 80 Y N -0.436 119.868 120.300 0.008 0.000 2.263 80 Y HA -0.150 4.404 4.550 0.007 0.000 0.292 80 Y C 2.896 178.798 175.900 0.003 0.000 1.130 80 Y CA 0.859 58.959 58.100 -0.001 0.000 1.179 80 Y CB -0.654 37.813 38.460 0.011 0.000 0.998 80 Y HN 0.068 nan 8.280 nan 0.000 0.532 81 S N 0.043 115.840 115.700 0.162 0.000 2.359 81 S HA -0.305 4.169 4.470 0.006 0.000 0.222 81 S C 2.410 177.058 174.600 0.080 0.000 1.038 81 S CA 1.467 59.726 58.200 0.098 0.000 1.051 81 S CB -0.880 62.365 63.200 0.074 0.000 0.944 81 S HN 0.527 nan 8.310 nan 0.000 0.433 82 A N 1.546 124.404 122.820 0.063 0.000 1.917 82 A HA -0.069 4.254 4.320 0.006 0.000 0.219 82 A C 2.355 179.986 177.584 0.078 0.000 1.182 82 A CA 2.107 54.185 52.037 0.069 0.000 0.633 82 A CB -1.252 17.780 19.000 0.054 0.000 0.819 82 A HN 0.566 nan 8.150 nan 0.000 0.448 83 A N -0.367 122.476 122.820 0.038 0.000 1.865 83 A HA -0.221 4.102 4.320 0.006 0.000 0.217 83 A C 1.916 179.528 177.584 0.047 0.000 1.191 83 A CA 1.747 53.796 52.037 0.019 0.000 0.623 83 A CB -0.632 18.399 19.000 0.051 0.000 0.826 83 A HN 0.642 nan 8.150 nan 0.000 0.444 84 E N -0.650 119.593 120.200 0.073 0.000 2.338 84 E HA -0.121 4.232 4.350 0.006 0.000 0.197 84 E C 1.933 178.566 176.600 0.054 0.000 1.007 84 E CA 1.236 57.669 56.400 0.056 0.000 0.849 84 E CB -0.303 29.430 29.700 0.056 0.000 0.774 84 E HN 0.860 nan 8.360 nan 0.000 0.506 85 T N -1.360 113.241 114.554 0.079 0.000 3.098 85 T HA -0.041 4.312 4.350 0.006 0.000 0.266 85 T C 1.458 176.224 174.700 0.110 0.000 1.145 85 T CA 0.515 62.676 62.100 0.102 0.000 1.092 85 T CB -0.065 68.885 68.868 0.137 0.000 0.908 85 T HN 0.076 nan 8.240 nan 0.000 0.526 86 L N -0.002 121.256 121.223 0.057 0.000 2.728 86 L HA 0.499 4.843 4.340 0.006 0.000 0.238 86 L C 1.901 178.752 176.870 -0.031 0.000 1.143 86 L CA 0.252 55.082 54.840 -0.016 0.000 0.937 86 L CB 0.208 42.198 42.059 -0.116 0.000 1.225 86 L HN 0.525 nan 8.230 nan 0.000 0.507 87 G N -0.299 108.499 108.800 -0.003 0.000 2.195 87 G HA2 -0.278 3.686 3.960 0.006 0.000 0.224 87 G HA3 -0.278 3.686 3.960 0.006 0.000 0.224 87 G C 0.436 175.332 174.900 -0.006 0.000 0.990 87 G CA -0.074 45.022 45.100 -0.007 0.000 0.639 87 G HN 0.395 nan 8.290 nan 0.000 0.514 88 C N 0.421 119.718 119.300 -0.005 0.000 2.480 88 C HA 0.933 5.397 4.460 0.006 0.000 0.358 88 C C 1.021 176.018 174.990 0.012 0.000 1.309 88 C CA -0.148 58.872 59.018 0.002 0.000 2.465 88 C CB 0.994 28.736 27.740 0.004 0.000 2.379 88 C HN 1.879 nan 8.230 nan 0.000 0.642 89 A N 1.060 123.886 122.820 0.010 0.000 2.317 89 A HA 0.582 4.906 4.320 0.006 0.000 0.327 89 A C 1.266 178.844 177.584 -0.011 0.000 1.178 89 A CA -0.730 51.308 52.037 0.002 0.000 0.817 89 A CB 0.483 19.483 19.000 0.000 0.000 1.189 89 A HN 1.066 nan 8.150 nan 0.000 0.489 90 R N 1.072 121.542 120.500 -0.050 0.000 2.094 90 R HA -0.185 4.159 4.340 0.006 0.000 0.239 90 R C 1.767 177.957 176.300 -0.184 0.000 1.137 90 R CA 2.262 58.257 56.100 -0.176 0.000 0.943 90 R CB -0.125 30.021 30.300 -0.257 0.000 0.850 90 R HN 0.902 nan 8.270 nan 0.000 0.433 91 E N 0.506 120.635 120.200 -0.119 0.000 2.110 91 E HA -0.225 4.128 4.350 0.006 0.000 0.193 91 E C 1.471 178.050 176.600 -0.034 0.000 0.988 91 E CA 1.671 58.023 56.400 -0.080 0.000 0.804 91 E CB -0.620 29.077 29.700 -0.005 0.000 0.745 91 E HN 0.472 nan 8.360 nan 0.000 0.458 92 D N 1.766 122.158 120.400 -0.012 0.000 2.104 92 D HA -0.160 4.483 4.640 0.006 0.000 0.194 92 D C 2.284 178.591 176.300 0.013 0.000 0.994 92 D CA 2.294 56.295 54.000 0.001 0.000 0.830 92 D CB -0.209 40.596 40.800 0.008 0.000 0.959 92 D HN 0.433 nan 8.370 nan 0.000 0.452 93 I N -2.233 118.370 120.570 0.056 0.000 2.617 93 I HA -0.041 4.133 4.170 0.006 0.000 0.256 93 I C 2.109 178.332 176.117 0.176 0.000 1.167 93 I CA 0.556 61.939 61.300 0.138 0.000 1.469 93 I CB -0.645 37.477 38.000 0.203 0.000 1.098 93 I HN -0.013 nan 8.210 nan 0.000 0.436 94 Y N 2.006 122.291 120.300 -0.025 0.000 2.224 94 Y HA -0.259 4.294 4.550 0.005 0.000 0.289 94 Y C 2.693 178.401 175.900 -0.319 0.000 1.146 94 Y CA 2.038 60.039 58.100 -0.165 0.000 1.182 94 Y CB -0.224 38.035 38.460 -0.335 0.000 0.983 94 Y HN 0.230 nan 8.280 nan 0.000 0.524 95 Q N 0.682 120.338 119.800 -0.240 0.000 2.226 95 Q HA -0.144 4.200 4.340 0.006 0.000 0.204 95 Q C 1.920 177.776 176.000 -0.240 0.000 0.975 95 Q CA 1.661 57.284 55.803 -0.299 0.000 0.866 95 Q CB -0.088 28.550 28.738 -0.165 0.000 0.915 95 Q HN 0.418 nan 8.270 nan 0.000 0.440 96 K N -0.782 119.519 120.400 -0.164 0.000 2.103 96 K HA -0.062 4.262 4.320 0.006 0.000 0.204 96 K C 1.943 178.432 176.600 -0.184 0.000 1.052 96 K CA 1.001 57.219 56.287 -0.114 0.000 0.945 96 K CB -0.158 32.330 32.500 -0.019 0.000 0.722 96 K HN 0.302 nan 8.250 nan 0.000 0.443 97 M N 1.315 120.704 119.600 -0.351 0.000 2.086 97 M HA -0.164 4.320 4.480 0.006 0.000 0.261 97 M C 1.952 178.021 176.300 -0.385 0.000 1.067 97 M CA 1.670 56.672 55.300 -0.498 0.000 1.116 97 M CB -0.387 31.564 32.600 -1.081 0.000 1.348 97 M HN 0.135 nan 8.290 nan 0.000 0.407 98 L N -0.142 120.788 121.223 -0.488 0.000 2.079 98 L HA -0.252 4.092 4.340 0.006 0.000 0.210 98 L C 1.807 178.559 176.870 -0.198 0.000 1.081 98 L CA 1.236 55.860 54.840 -0.360 0.000 0.752 98 L CB -0.940 40.866 42.059 -0.421 0.000 0.896 98 L HN 0.255 nan 8.230 nan 0.000 0.433 99 D N -0.310 119.986 120.400 -0.173 0.000 2.347 99 D HA 0.018 4.662 4.640 0.006 0.000 0.215 99 D C 1.689 177.946 176.300 -0.073 0.000 0.976 99 D CA 1.115 55.055 54.000 -0.099 0.000 0.884 99 D CB 0.339 41.089 40.800 -0.083 0.000 0.915 99 D HN 0.406 nan 8.370 nan 0.000 0.526 100 G N 0.971 109.723 108.800 -0.079 0.000 2.157 100 G HA2 -0.365 3.599 3.960 0.006 0.000 0.248 100 G HA3 -0.365 3.599 3.960 0.006 0.000 0.248 100 G C 1.210 176.085 174.900 -0.041 0.000 0.979 100 G CA 0.236 45.308 45.100 -0.046 0.000 0.650 100 G HN 0.328 nan 8.290 nan 0.000 0.529 101 R N -0.918 119.554 120.500 -0.046 0.000 2.193 101 R HA 0.322 4.666 4.340 0.006 0.000 0.213 101 R C 1.256 177.552 176.300 -0.008 0.000 1.055 101 R CA 0.801 56.884 56.100 -0.028 0.000 0.995 101 R CB 0.053 30.337 30.300 -0.026 0.000 0.893 101 R HN 0.481 nan 8.270 nan 0.000 0.459 102 M N -0.129 119.472 119.600 0.001 0.000 2.662 102 M HA 0.301 4.784 4.480 0.006 0.000 0.310 102 M C -0.516 175.824 176.300 0.066 0.000 1.204 102 M CA -0.680 54.656 55.300 0.060 0.000 0.891 102 M CB 2.703 35.402 32.600 0.165 0.000 1.732 102 M HN -0.238 nan 8.290 nan 0.000 0.467 103 K N 0.467 120.917 120.400 0.084 0.000 2.209 103 K HA 0.621 4.945 4.320 0.006 0.000 0.238 103 K C -1.367 175.345 176.600 0.186 0.000 1.028 103 K CA -0.457 55.840 56.287 0.016 0.000 0.935 103 K CB 0.999 33.461 32.500 -0.064 0.000 1.162 103 K HN 0.583 nan 8.250 nan 0.000 0.485 104 Y N -3.294 117.055 120.300 0.082 0.000 2.655 104 Y HA 0.394 4.947 4.550 0.006 0.000 0.336 104 Y C -0.317 175.645 175.900 0.104 0.000 1.154 104 Y CA -1.479 56.704 58.100 0.138 0.000 1.055 104 Y CB 0.866 39.431 38.460 0.175 0.000 1.295 104 Y HN 0.446 nan 8.280 nan 0.000 0.465 105 S N 1.080 116.934 115.700 0.257 0.000 2.563 105 S HA -0.003 4.470 4.470 0.006 0.000 0.294 105 S C 1.383 175.941 174.600 -0.069 0.000 1.279 105 S CA 0.385 58.599 58.200 0.024 0.000 1.069 105 S CB 0.045 63.201 63.200 -0.073 0.000 0.828 105 S HN 1.047 nan 8.310 nan 0.000 0.497 106 S N 5.112 120.733 115.700 -0.133 0.000 2.402 106 S HA -0.202 4.272 4.470 0.006 0.000 0.233 106 S C 1.702 176.315 174.600 0.023 0.000 1.030 106 S CA 1.400 59.545 58.200 -0.090 0.000 1.003 106 S CB -0.543 62.650 63.200 -0.012 0.000 0.813 106 S HN 0.763 nan 8.310 nan 0.000 0.477 107 I N 0.957 121.430 120.570 -0.162 0.000 2.454 107 I HA 0.038 4.212 4.170 0.006 0.000 0.254 107 I C 1.099 177.193 176.117 -0.037 0.000 1.156 107 I CA 0.688 61.844 61.300 -0.240 0.000 1.433 107 I CB -0.595 37.062 38.000 -0.571 0.000 1.082 107 I HN 0.258 nan 8.210 nan 0.000 0.432 108 F N 0.345 120.466 119.950 0.286 0.000 2.804 108 F HA 0.137 4.668 4.527 0.006 0.000 0.303 108 F C 1.634 177.613 175.800 0.299 0.000 1.154 108 F CA 0.113 58.290 58.000 0.296 0.000 1.401 108 F CB -1.061 38.091 39.000 0.253 0.000 1.106 108 F HN 0.130 nan 8.300 nan 0.000 0.568 109 N N -0.484 118.449 118.700 0.389 0.000 2.370 109 N HA -0.019 4.725 4.740 0.006 0.000 0.198 109 N C -0.584 174.881 175.510 -0.074 0.000 1.156 109 N CA 0.295 53.433 53.050 0.147 0.000 0.839 109 N CB 0.004 38.485 38.487 -0.010 0.000 0.989 109 N HN 0.265 nan 8.380 nan 0.000 0.468 110 Y N 0.959 121.310 120.300 0.085 0.000 2.420 110 Y HA 0.426 4.980 4.550 0.006 0.000 0.334 110 Y C -1.965 174.010 175.900 0.125 0.000 1.094 110 Y CA -2.180 55.923 58.100 0.005 0.000 1.126 110 Y CB 1.613 39.948 38.460 -0.209 0.000 1.217 110 Y HN -0.038 nan 8.280 nan 0.000 0.462 111 P HA 0.186 nan 4.420 nan 0.000 0.287 111 P C -0.912 176.613 177.300 0.375 0.000 1.270 111 P CA -0.816 62.446 63.100 0.269 0.000 0.844 111 P CB 1.316 33.125 31.700 0.182 0.000 1.068 112 T N -0.282 114.511 114.554 0.399 0.000 2.782 112 T HA 0.355 4.708 4.350 0.006 0.000 0.298 112 T C 0.884 175.906 174.700 0.537 0.000 0.944 112 T CA -0.506 61.851 62.100 0.429 0.000 1.001 112 T CB -0.670 68.460 68.868 0.437 0.000 0.932 112 T HN 0.227 nan 8.240 nan 0.000 0.524 113 L N 2.175 123.636 121.223 0.398 0.000 2.640 113 L HA 0.307 4.651 4.340 0.006 0.000 0.230 113 L C 1.188 178.303 176.870 0.408 0.000 1.123 113 L CA -0.359 54.717 54.840 0.394 0.000 0.900 113 L CB -0.111 42.105 42.059 0.261 0.000 1.146 113 L HN 0.836 nan 8.230 nan 0.000 0.484 114 S N -2.599 113.214 115.700 0.188 0.000 2.656 114 S HA 0.124 4.598 4.470 0.006 0.000 0.273 114 S C -0.035 174.039 174.600 -0.877 0.000 1.168 114 S CA -0.892 57.279 58.200 -0.050 0.000 0.817 114 S CB 0.706 63.917 63.200 0.019 0.000 1.146 114 S HN 0.267 nan 8.310 nan 0.000 0.475 115 W N 1.243 121.862 121.300 -1.134 0.000 2.402 115 W HA -0.025 4.639 4.660 0.006 0.000 0.286 115 W C 1.816 177.992 176.519 -0.572 0.000 1.221 115 W CA 1.546 58.222 57.345 -1.115 0.000 1.257 115 W CB -0.726 28.402 29.460 -0.553 0.000 1.120 115 W HN 0.917 nan 8.180 nan 0.000 0.551 116 A N 1.336 123.875 122.820 -0.469 0.000 1.940 116 A HA -0.293 4.030 4.320 0.006 0.000 0.219 116 A C 1.520 178.812 177.584 -0.487 0.000 1.176 116 A CA 2.392 54.182 52.037 -0.412 0.000 0.631 116 A CB -1.164 17.746 19.000 -0.151 0.000 0.814 116 A HN 0.307 nan 8.150 nan 0.000 0.446 117 D N 0.130 120.261 120.400 -0.448 0.000 2.133 117 D HA -0.193 4.451 4.640 0.006 0.000 0.192 117 D C 1.749 177.675 176.300 -0.623 0.000 1.001 117 D CA 1.481 55.208 54.000 -0.456 0.000 0.844 117 D CB -0.253 40.413 40.800 -0.224 0.000 0.944 117 D HN 0.403 nan 8.370 nan 0.000 0.447 118 I N 0.512 120.616 120.570 -0.776 0.000 2.226 118 I HA -0.116 4.058 4.170 0.006 0.000 0.245 118 I C 2.564 178.301 176.117 -0.633 0.000 1.100 118 I CA 1.373 62.236 61.300 -0.729 0.000 1.374 118 I CB -1.620 35.791 38.000 -0.983 0.000 1.057 118 I HN 0.042 nan 8.210 nan 0.000 0.413 119 G N 0.790 109.143 108.800 -0.745 0.000 2.446 119 G HA2 -0.170 3.794 3.960 0.006 0.000 0.217 119 G HA3 -0.170 3.794 3.960 0.006 0.000 0.217 119 G C 1.848 176.647 174.900 -0.169 0.000 1.168 119 G CA 0.960 45.812 45.100 -0.413 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.551 120 V N 1.005 120.788 119.914 -0.218 0.000 2.427 120 V HA -0.092 4.031 4.120 0.006 0.000 0.248 120 V C 2.767 178.704 176.094 -0.262 0.000 1.051 120 V CA 1.259 63.491 62.300 -0.113 0.000 1.048 120 V CB -0.301 31.405 31.823 -0.195 0.000 0.666 120 V HN 0.388 nan 8.190 nan 0.000 0.456 121 I N 0.787 121.090 120.570 -0.445 0.000 2.226 121 I HA -0.181 3.993 4.170 0.006 0.000 0.245 121 I C 2.563 178.603 176.117 -0.128 0.000 1.100 121 I CA 1.770 62.865 61.300 -0.341 0.000 1.374 121 I CB -0.843 36.975 38.000 -0.305 0.000 1.057 121 I HN 0.417 nan 8.210 nan 0.000 0.413 122 G N -0.193 108.555 108.800 -0.087 0.000 2.432 122 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 122 G HA3 -0.285 3.679 3.960 0.006 0.000 0.219 122 G C 1.309 176.302 174.900 0.156 0.000 1.135 122 G CA 0.480 45.592 45.100 0.020 0.000 0.767 122 G HN 0.503 nan 8.290 nan 0.000 0.550 123 W N 0.697 121.979 121.300 -0.031 0.000 2.633 123 W HA 0.303 4.967 4.660 0.006 0.000 0.295 123 W C 2.092 178.664 176.519 0.087 0.000 1.133 123 W CA 0.601 57.987 57.345 0.069 0.000 1.490 123 W CB -0.514 29.024 29.460 0.130 0.000 1.127 123 W HN 0.063 nan 8.180 nan 0.000 0.538 124 L N 0.175 121.233 121.223 -0.274 0.000 2.127 124 L HA -0.073 4.270 4.340 0.006 0.000 0.203 124 L C 2.169 178.926 176.870 -0.190 0.000 1.080 124 L CA 0.857 55.491 54.840 -0.343 0.000 0.768 124 L CB -1.230 40.592 42.059 -0.395 0.000 0.924 124 L HN -0.193 nan 8.230 nan 0.000 0.444 125 V N -0.135 119.659 119.914 -0.200 0.000 2.407 125 V HA -0.209 3.915 4.120 0.006 0.000 0.245 125 V C 1.847 177.841 176.094 -0.166 0.000 1.041 125 V CA 1.753 63.911 62.300 -0.236 0.000 1.040 125 V CB -0.398 31.308 31.823 -0.194 0.000 0.671 125 V HN 0.337 nan 8.190 nan 0.000 0.455 126 D N 0.739 121.108 120.400 -0.051 0.000 2.144 126 D HA -0.068 4.575 4.640 0.006 0.000 0.200 126 D C 2.227 178.536 176.300 0.014 0.000 0.978 126 D CA 1.379 55.388 54.000 0.015 0.000 0.833 126 D CB -0.479 40.370 40.800 0.082 0.000 0.961 126 D HN 0.405 nan 8.370 nan 0.000 0.470 127 G N 0.536 109.362 108.800 0.044 0.000 2.440 127 G HA2 -0.254 3.710 3.960 0.006 0.000 0.218 127 G HA3 -0.254 3.710 3.960 0.006 0.000 0.218 127 G C 1.647 176.605 174.900 0.096 0.000 1.154 127 G CA 1.098 46.274 45.100 0.128 0.000 0.767 127 G HN 0.378 nan 8.290 nan 0.000 0.552 128 A N 0.898 123.594 122.820 -0.207 0.000 1.929 128 A HA 0.400 4.724 4.320 0.006 0.000 0.216 128 A C 2.768 180.111 177.584 -0.402 0.000 1.176 128 A CA 1.981 53.649 52.037 -0.616 0.000 0.628 128 A CB -0.611 17.613 19.000 -1.293 0.000 0.816 128 A HN 0.750 nan 8.150 nan 0.000 0.444 129 A N -0.312 122.335 122.820 -0.290 0.000 1.969 129 A HA 0.018 4.342 4.320 0.006 0.000 0.218 129 A C 2.080 179.645 177.584 -0.032 0.000 1.169 129 A CA 1.341 53.275 52.037 -0.172 0.000 0.635 129 A CB -0.476 18.468 19.000 -0.093 0.000 0.810 129 A HN 0.474 nan 8.150 nan 0.000 0.445 130 I N -0.930 119.645 120.570 0.008 0.000 2.233 130 I HA -0.173 4.000 4.170 0.006 0.000 0.243 130 I C 2.372 178.527 176.117 0.063 0.000 1.093 130 I CA 0.807 62.135 61.300 0.046 0.000 1.380 130 I CB -0.231 37.805 38.000 0.060 0.000 1.067 130 I HN 0.138 nan 8.210 nan 0.000 0.413 131 V N 1.510 121.486 119.914 0.104 0.000 2.278 131 V HA -0.398 3.726 4.120 0.006 0.000 0.251 131 V C 2.326 178.491 176.094 0.119 0.000 1.062 131 V CA 2.508 64.884 62.300 0.126 0.000 1.038 131 V CB -0.899 31.063 31.823 0.232 0.000 0.646 131 V HN 0.591 nan 8.190 nan 0.000 0.447 132 N N -0.488 118.319 118.700 0.179 0.000 2.188 132 N HA -0.201 4.542 4.740 0.006 0.000 0.184 132 N C 1.909 177.478 175.510 0.098 0.000 1.018 132 N CA 1.682 54.831 53.050 0.165 0.000 0.858 132 N CB 0.030 38.589 38.487 0.121 0.000 0.989 132 N HN 0.633 nan 8.380 nan 0.000 0.426 133 Q N -0.085 119.758 119.800 0.073 0.000 2.187 133 Q HA 0.031 4.375 4.340 0.006 0.000 0.199 133 Q C 2.212 178.216 176.000 0.007 0.000 0.957 133 Q CA 0.561 56.392 55.803 0.048 0.000 0.857 133 Q CB 0.309 29.078 28.738 0.053 0.000 0.929 133 Q HN 0.145 nan 8.270 nan 0.000 0.453 134 V N 0.936 120.861 119.914 0.018 0.000 2.295 134 V HA -0.277 3.846 4.120 0.006 0.000 0.246 134 V C 2.172 178.278 176.094 0.021 0.000 1.049 134 V CA 1.946 64.251 62.300 0.009 0.000 1.024 134 V CB -0.788 31.038 31.823 0.005 0.000 0.648 134 V HN 0.408 nan 8.190 nan 0.000 0.447 135 A N -0.996 121.844 122.820 0.033 0.000 2.125 135 A HA -0.065 4.259 4.320 0.006 0.000 0.219 135 A C 2.060 179.718 177.584 0.123 0.000 1.156 135 A CA 1.247 53.349 52.037 0.108 0.000 0.671 135 A CB -0.415 18.646 19.000 0.101 0.000 0.794 135 A HN 0.536 nan 8.150 nan 0.000 0.459 136 L N -1.378 119.864 121.223 0.032 0.000 2.567 136 L HA -0.039 4.305 4.340 0.006 0.000 0.225 136 L C 1.805 178.602 176.870 -0.121 0.000 1.119 136 L CA -0.077 54.723 54.840 -0.066 0.000 0.871 136 L CB -0.228 41.725 42.059 -0.177 0.000 1.036 136 L HN 0.438 nan 8.230 nan 0.000 0.459 137 C N 0.533 119.799 119.300 -0.056 0.000 2.419 137 C HA -0.125 4.339 4.460 0.006 0.000 0.283 137 C C 2.673 177.648 174.990 -0.026 0.000 1.373 137 C CA 1.310 60.295 59.018 -0.054 0.000 1.781 137 C CB -0.993 26.734 27.740 -0.022 0.000 1.886 137 C HN 0.611 nan 8.230 nan 0.000 0.520 138 R N -0.108 120.397 120.500 0.009 0.000 2.552 138 R HA 0.289 4.633 4.340 0.006 0.000 0.314 138 R C 0.613 176.933 176.300 0.034 0.000 1.041 138 R CA 0.572 56.688 56.100 0.027 0.000 1.076 138 R CB -1.037 29.294 30.300 0.052 0.000 1.290 138 R HN 0.468 nan 8.270 nan 0.000 0.563 139 T N -0.171 114.390 114.554 0.011 0.000 2.903 139 T HA 0.077 4.431 4.350 0.006 0.000 0.314 139 T C 1.814 176.587 174.700 0.121 0.000 1.078 139 T CA 0.646 62.782 62.100 0.061 0.000 1.114 139 T CB 0.837 69.708 68.868 0.004 0.000 0.987 139 T HN 0.616 nan 8.240 nan 0.000 0.548 140 S N 3.476 119.294 115.700 0.197 0.000 2.399 140 S HA -0.101 4.373 4.470 0.006 0.000 0.231 140 S C 0.723 175.503 174.600 0.300 0.000 1.022 140 S CA 0.452 58.784 58.200 0.221 0.000 0.983 140 S CB -0.476 62.893 63.200 0.282 0.000 0.803 140 S HN 0.731 nan 8.310 nan 0.000 0.480 141 Y N 2.631 123.059 120.300 0.213 0.000 2.316 141 Y HA 0.596 5.150 4.550 0.006 0.000 0.331 141 Y C 1.354 177.343 175.900 0.148 0.000 1.083 141 Y CA -0.939 57.286 58.100 0.209 0.000 1.206 141 Y CB 0.914 39.506 38.460 0.220 0.000 1.195 141 Y HN 0.061 nan 8.280 nan 0.000 0.497 142 G N 5.302 113.924 108.800 -0.297 0.000 2.404 142 G HA2 -0.113 3.851 3.960 0.006 0.000 0.214 142 G HA3 -0.113 3.851 3.960 0.006 0.000 0.214 142 G C -0.947 173.777 174.900 -0.292 0.000 1.189 142 G CA 0.372 45.323 45.100 -0.248 0.000 0.789 142 G HN 0.580 nan 8.290 nan 0.000 0.533 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.390 178.668 177.300 -0.037 0.000 1.150 143 P CA 0.776 63.711 63.100 -0.274 0.000 0.837 143 P CB -0.062 31.442 31.700 -0.327 0.000 0.786 144 Y N 1.021 121.246 120.300 -0.126 0.000 2.070 144 Y HA -0.158 4.396 4.550 0.007 0.000 0.279 144 Y C 2.495 178.377 175.900 -0.030 0.000 1.134 144 Y CA 1.179 59.289 58.100 0.017 0.000 1.113 144 Y CB -1.412 37.153 38.460 0.175 0.000 0.981 144 Y HN -0.123 nan 8.280 nan 0.000 0.487 145 A N 0.373 123.193 122.820 0.001 0.000 1.986 145 A HA -0.236 4.087 4.320 0.006 0.000 0.220 145 A C 2.404 179.942 177.584 -0.076 0.000 1.171 145 A CA 1.982 53.958 52.037 -0.101 0.000 0.640 145 A CB -0.624 18.347 19.000 -0.048 0.000 0.811 145 A HN 0.551 nan 8.150 nan 0.000 0.451 146 R N -1.008 119.461 120.500 -0.050 0.000 2.093 146 R HA 0.051 4.395 4.340 0.006 0.000 0.224 146 R C 2.560 178.840 176.300 -0.033 0.000 1.101 146 R CA 0.958 57.033 56.100 -0.042 0.000 0.979 146 R CB -0.394 29.881 30.300 -0.043 0.000 0.877 146 R HN 0.507 nan 8.270 nan 0.000 0.441 147 A N 1.284 124.094 122.820 -0.016 0.000 1.883 147 A HA -0.188 4.136 4.320 0.006 0.000 0.217 147 A C 2.109 179.656 177.584 -0.062 0.000 1.186 147 A CA 1.348 53.377 52.037 -0.013 0.000 0.624 147 A CB -0.354 18.667 19.000 0.034 0.000 0.822 147 A HN 0.115 nan 8.150 nan 0.000 0.444 148 M N -0.493 119.047 119.600 -0.100 0.000 2.195 148 M HA -0.121 4.363 4.480 0.006 0.000 0.260 148 M C 2.172 178.416 176.300 -0.093 0.000 1.066 148 M CA 1.221 56.435 55.300 -0.143 0.000 1.089 148 M CB -1.355 31.106 32.600 -0.233 0.000 1.377 148 M HN 0.260 nan 8.290 nan 0.000 0.411 149 V N -0.077 119.796 119.914 -0.069 0.000 2.283 149 V HA -0.249 3.874 4.120 0.006 0.000 0.243 149 V C 2.454 178.526 176.094 -0.037 0.000 1.039 149 V CA 1.804 64.078 62.300 -0.043 0.000 1.016 149 V CB -0.602 31.203 31.823 -0.031 0.000 0.650 149 V HN 0.439 nan 8.190 nan 0.000 0.449 150 K N -0.039 120.340 120.400 -0.035 0.000 2.063 150 K HA -0.188 4.136 4.320 0.006 0.000 0.208 150 K C 2.023 178.597 176.600 -0.043 0.000 1.048 150 K CA 1.882 58.158 56.287 -0.019 0.000 0.928 150 K CB -0.266 32.233 32.500 -0.001 0.000 0.713 150 K HN 0.412 nan 8.250 nan 0.000 0.442 151 I N 0.418 120.918 120.570 -0.118 0.000 2.133 151 I HA -0.357 3.817 4.170 0.006 0.000 0.238 151 I C 2.409 178.438 176.117 -0.146 0.000 1.074 151 I CA 1.048 62.184 61.300 -0.274 0.000 1.342 151 I CB -0.319 37.471 38.000 -0.351 0.000 1.053 151 I HN 0.336 nan 8.210 nan 0.000 0.404 152 C N 0.706 119.960 119.300 -0.076 0.000 2.403 152 C HA -0.210 4.254 4.460 0.006 0.000 0.279 152 C C 2.823 177.822 174.990 0.014 0.000 1.269 152 C CA 0.954 59.961 59.018 -0.018 0.000 1.774 152 C CB -1.043 26.691 27.740 -0.010 0.000 1.993 152 C HN 0.417 nan 8.230 nan 0.000 0.496 153 K N 0.607 121.012 120.400 0.009 0.000 2.026 153 K HA -0.163 4.161 4.320 0.006 0.000 0.208 153 K C 1.951 178.592 176.600 0.067 0.000 1.048 153 K CA 1.601 57.906 56.287 0.030 0.000 0.929 153 K CB -0.130 32.380 32.500 0.016 0.000 0.713 153 K HN 0.603 nan 8.250 nan 0.000 0.439 154 E N 0.194 120.447 120.200 0.088 0.000 2.033 154 E HA -0.134 4.219 4.350 0.006 0.000 0.189 154 E C 1.994 178.750 176.600 0.259 0.000 0.979 154 E CA 0.813 57.322 56.400 0.182 0.000 0.802 154 E CB 0.036 29.923 29.700 0.312 0.000 0.763 154 E HN 0.310 nan 8.360 nan 0.000 0.449 155 E N 0.619 120.951 120.200 0.220 0.000 2.204 155 E HA -0.153 4.201 4.350 0.006 0.000 0.195 155 E C 2.140 178.868 176.600 0.215 0.000 0.990 155 E CA 1.284 57.843 56.400 0.265 0.000 0.821 155 E CB 0.018 29.809 29.700 0.151 0.000 0.750 155 E HN 0.184 nan 8.360 nan 0.000 0.477 156 S N 0.023 115.816 115.700 0.155 0.000 2.489 156 S HA -0.106 4.367 4.470 0.006 0.000 0.228 156 S C 1.749 176.425 174.600 0.127 0.000 0.995 156 S CA 0.085 58.359 58.200 0.122 0.000 0.934 156 S CB -0.314 62.938 63.200 0.086 0.000 0.771 156 S HN 0.306 nan 8.310 nan 0.000 0.522 157 F N 3.359 123.304 119.950 -0.008 0.000 2.102 157 F HA -0.101 4.429 4.527 0.006 0.000 0.298 157 F C 2.481 178.233 175.800 -0.081 0.000 1.105 157 F CA 1.845 59.795 58.000 -0.083 0.000 1.239 157 F CB -0.618 38.272 39.000 -0.185 0.000 0.991 157 F HN 0.239 nan 8.300 nan 0.000 0.474 158 H N -0.300 118.734 119.070 -0.060 0.000 2.457 158 H HA -0.104 4.455 4.556 0.006 0.000 0.294 158 H C 2.279 177.563 175.328 -0.074 0.000 1.064 158 H CA 1.361 57.326 56.048 -0.138 0.000 1.330 158 H CB -0.419 29.372 29.762 0.049 0.000 1.395 158 H HN 0.403 nan 8.280 nan 0.000 0.541 159 Q N 1.544 121.410 119.800 0.111 0.000 2.084 159 Q HA -0.150 4.193 4.340 0.006 0.000 0.202 159 Q C 2.415 178.480 176.000 0.108 0.000 0.978 159 Q CA 1.417 57.295 55.803 0.125 0.000 0.844 159 Q CB 0.056 28.870 28.738 0.128 0.000 0.898 159 Q HN 0.371 nan 8.270 nan 0.000 0.426 160 R N 0.299 120.810 120.500 0.019 0.000 2.115 160 R HA -0.087 4.256 4.340 0.006 0.000 0.230 160 R C 2.004 178.297 176.300 -0.011 0.000 1.111 160 R CA 1.448 57.557 56.100 0.016 0.000 0.976 160 R CB -0.344 29.942 30.300 -0.024 0.000 0.870 160 R HN 0.183 nan 8.270 nan 0.000 0.445 161 Q N 0.176 119.891 119.800 -0.141 0.000 2.046 161 Q HA -0.013 4.331 4.340 0.006 0.000 0.200 161 Q C 2.187 178.172 176.000 -0.025 0.000 0.975 161 Q CA 1.839 57.564 55.803 -0.130 0.000 0.836 161 Q CB -0.760 27.858 28.738 -0.200 0.000 0.896 161 Q HN 0.589 nan 8.270 nan 0.000 0.428 162 G N 0.598 109.411 108.800 0.023 0.000 2.476 162 G HA2 -0.293 3.671 3.960 0.006 0.000 0.218 162 G HA3 -0.293 3.671 3.960 0.006 0.000 0.218 162 G C 1.301 176.221 174.900 0.034 0.000 1.164 162 G CA 0.804 45.927 45.100 0.037 0.000 0.768 162 G HN 0.339 nan 8.290 nan 0.000 0.560 163 F N 1.414 121.309 119.950 -0.092 0.000 2.171 163 F HA 0.030 4.561 4.527 0.006 0.000 0.300 163 F C 2.626 178.246 175.800 -0.300 0.000 1.090 163 F CA 1.825 59.633 58.000 -0.321 0.000 1.293 163 F CB -0.067 38.737 39.000 -0.327 0.000 1.013 163 F HN 0.252 nan 8.300 nan 0.000 0.486 164 E N -0.159 119.938 120.200 -0.172 0.000 2.150 164 E HA -0.152 4.202 4.350 0.006 0.000 0.193 164 E C 2.355 178.829 176.600 -0.209 0.000 0.985 164 E CA 0.798 57.074 56.400 -0.206 0.000 0.814 164 E CB -0.307 29.352 29.700 -0.068 0.000 0.752 164 E HN 0.479 nan 8.360 nan 0.000 0.466 165 A N 0.565 123.301 122.820 -0.140 0.000 1.902 165 A HA -0.192 4.132 4.320 0.006 0.000 0.217 165 A C 2.371 179.860 177.584 -0.158 0.000 1.181 165 A CA 1.117 53.114 52.037 -0.066 0.000 0.623 165 A CB -0.741 18.249 19.000 -0.016 0.000 0.818 165 A HN 0.357 nan 8.150 nan 0.000 0.443 166 C N -1.701 117.412 119.300 -0.311 0.000 2.440 166 C HA -0.069 4.394 4.460 0.006 0.000 0.278 166 C C 2.670 177.380 174.990 -0.468 0.000 1.295 166 C CA 1.441 60.224 59.018 -0.391 0.000 1.738 166 C CB -0.969 26.438 27.740 -0.555 0.000 1.987 166 C HN 0.705 nan 8.230 nan 0.000 0.492 167 M N 2.198 121.426 119.600 -0.620 0.000 2.117 167 M HA -0.043 4.440 4.480 0.006 0.000 0.262 167 M C 2.220 178.354 176.300 -0.275 0.000 1.065 167 M CA 2.085 57.070 55.300 -0.524 0.000 1.114 167 M CB -0.978 31.290 32.600 -0.553 0.000 1.361 167 M HN 0.287 nan 8.290 nan 0.000 0.408 168 A N -0.010 122.691 122.820 -0.197 0.000 1.908 168 A HA -0.162 4.161 4.320 0.006 0.000 0.218 168 A C 2.206 179.744 177.584 -0.077 0.000 1.181 168 A CA 2.038 54.014 52.037 -0.102 0.000 0.627 168 A CB -1.152 17.821 19.000 -0.045 0.000 0.818 168 A HN 0.603 nan 8.150 nan 0.000 0.445 169 L N -1.046 120.129 121.223 -0.081 0.000 2.072 169 L HA -0.122 4.221 4.340 0.006 0.000 0.205 169 L C 3.062 179.885 176.870 -0.078 0.000 1.079 169 L CA 0.920 55.729 54.840 -0.052 0.000 0.752 169 L CB -0.639 41.398 42.059 -0.038 0.000 0.906 169 L HN 0.410 nan 8.230 nan 0.000 0.436 170 A N -0.437 122.304 122.820 -0.133 0.000 2.024 170 A HA -0.230 4.094 4.320 0.006 0.000 0.220 170 A C 2.057 179.584 177.584 -0.095 0.000 1.164 170 A CA 1.623 53.583 52.037 -0.127 0.000 0.643 170 A CB -0.322 18.559 19.000 -0.198 0.000 0.806 170 A HN 0.568 nan 8.150 nan 0.000 0.451 171 Q N -1.089 118.655 119.800 -0.094 0.000 2.217 171 Q HA 0.231 4.575 4.340 0.006 0.000 0.217 171 Q C 1.036 177.006 176.000 -0.049 0.000 0.844 171 Q CA 0.059 55.820 55.803 -0.071 0.000 0.957 171 Q CB 0.772 29.463 28.738 -0.080 0.000 1.127 171 Q HN 0.597 nan 8.270 nan 0.000 0.503 172 G N 0.984 109.759 108.800 -0.042 0.000 2.574 172 G HA2 0.245 4.209 3.960 0.006 0.000 0.248 172 G HA3 0.245 4.209 3.960 0.006 0.000 0.248 172 G C 0.026 174.915 174.900 -0.018 0.000 1.422 172 G CA -0.292 44.792 45.100 -0.026 0.000 1.051 172 G HN 0.251 nan 8.290 nan 0.000 0.560 173 S N -0.998 114.696 115.700 -0.010 0.000 2.580 173 S HA 0.028 4.502 4.470 0.006 0.000 0.266 173 S C 1.246 175.845 174.600 -0.002 0.000 1.354 173 S CA 0.657 58.854 58.200 -0.005 0.000 1.008 173 S CB 1.237 64.437 63.200 0.001 0.000 0.898 173 S HN 0.651 nan 8.310 nan 0.000 0.555 174 E N 1.596 121.796 120.200 0.000 0.000 2.130 174 E HA -0.162 4.191 4.350 0.006 0.000 0.196 174 E C 2.047 178.652 176.600 0.009 0.000 0.998 174 E CA 1.949 58.351 56.400 0.003 0.000 0.806 174 E CB -0.940 28.763 29.700 0.004 0.000 0.738 174 E HN 0.804 nan 8.360 nan 0.000 0.459 175 A N 0.102 122.930 122.820 0.014 0.000 1.930 175 A HA -0.202 4.122 4.320 0.006 0.000 0.217 175 A C 2.146 179.746 177.584 0.027 0.000 1.175 175 A CA 1.599 53.650 52.037 0.023 0.000 0.627 175 A CB -0.474 18.542 19.000 0.026 0.000 0.815 175 A HN 0.360 nan 8.150 nan 0.000 0.443 176 Q N -0.433 119.379 119.800 0.021 0.000 2.119 176 Q HA -0.144 4.200 4.340 0.006 0.000 0.201 176 Q C 2.013 178.019 176.000 0.011 0.000 0.972 176 Q CA 1.569 57.386 55.803 0.023 0.000 0.847 176 Q CB -0.136 28.611 28.738 0.015 0.000 0.903 176 Q HN 0.652 nan 8.270 nan 0.000 0.433 177 K N 0.500 120.900 120.400 0.000 0.000 2.057 177 K HA -0.189 4.135 4.320 0.006 0.000 0.207 177 K C 2.088 178.691 176.600 0.006 0.000 1.049 177 K CA 1.277 57.560 56.287 -0.007 0.000 0.931 177 K CB -0.003 32.490 32.500 -0.012 0.000 0.714 177 K HN 0.187 nan 8.250 nan 0.000 0.440 178 Q N 0.206 120.015 119.800 0.015 0.000 2.119 178 Q HA -0.078 4.266 4.340 0.006 0.000 0.201 178 Q C 2.102 178.121 176.000 0.033 0.000 0.972 178 Q CA 1.176 56.993 55.803 0.024 0.000 0.847 178 Q CB 0.011 28.766 28.738 0.027 0.000 0.903 178 Q HN 0.324 nan 8.270 nan 0.000 0.433 179 M N 0.109 119.729 119.600 0.034 0.000 2.117 179 M HA -0.182 4.301 4.480 0.006 0.000 0.262 179 M C 1.966 178.282 176.300 0.026 0.000 1.065 179 M CA 1.195 56.518 55.300 0.039 0.000 1.114 179 M CB 0.012 32.640 32.600 0.046 0.000 1.361 179 M HN 0.312 nan 8.290 nan 0.000 0.408 180 L N 0.457 121.689 121.223 0.014 0.000 2.027 180 L HA -0.197 4.146 4.340 0.006 0.000 0.206 180 L C 2.350 179.247 176.870 0.045 0.000 1.074 180 L CA 1.918 56.766 54.840 0.013 0.000 0.745 180 L CB -0.927 41.128 42.059 -0.007 0.000 0.898 180 L HN 0.306 nan 8.230 nan 0.000 0.433 181 Q N -0.109 119.713 119.800 0.037 0.000 2.152 181 Q HA -0.294 4.050 4.340 0.006 0.000 0.206 181 Q C 1.923 177.959 176.000 0.059 0.000 0.985 181 Q CA 2.337 58.165 55.803 0.041 0.000 0.863 181 Q CB -0.518 28.234 28.738 0.024 0.000 0.904 181 Q HN 0.706 nan 8.270 nan 0.000 0.422 182 D N -1.373 119.065 120.400 0.065 0.000 2.149 182 D HA -0.041 4.603 4.640 0.006 0.000 0.201 182 D C 1.585 177.959 176.300 0.123 0.000 0.972 182 D CA 1.243 55.294 54.000 0.085 0.000 0.835 182 D CB -0.169 40.678 40.800 0.079 0.000 0.966 182 D HN 0.355 nan 8.370 nan 0.000 0.476 183 A N 0.135 123.025 122.820 0.117 0.000 1.873 183 A HA -0.085 4.238 4.320 0.006 0.000 0.215 183 A C 2.297 180.023 177.584 0.237 0.000 1.186 183 A CA 0.973 53.115 52.037 0.175 0.000 0.616 183 A CB -0.792 18.230 19.000 0.037 0.000 0.823 183 A HN 0.331 nan 8.150 nan 0.000 0.442 184 I N 0.335 121.000 120.570 0.157 0.000 2.118 184 I HA -0.332 3.841 4.170 0.006 0.000 0.241 184 I C 2.168 178.394 176.117 0.181 0.000 1.070 184 I CA 1.482 62.876 61.300 0.157 0.000 1.327 184 I CB -0.513 37.548 38.000 0.102 0.000 1.034 184 I HN 0.313 nan 8.210 nan 0.000 0.405 185 N N 0.901 119.683 118.700 0.138 0.000 2.137 185 N HA -0.191 4.553 4.740 0.006 0.000 0.190 185 N C 1.819 177.438 175.510 0.182 0.000 1.017 185 N CA 1.405 54.542 53.050 0.145 0.000 0.859 185 N CB -0.354 38.198 38.487 0.110 0.000 1.002 185 N HN 0.396 nan 8.380 nan 0.000 0.428 186 R N -1.324 119.277 120.500 0.168 0.000 2.297 186 R HA 0.136 4.480 4.340 0.006 0.000 0.197 186 R C 0.795 177.005 176.300 -0.149 0.000 0.943 186 R CA 0.352 56.486 56.100 0.056 0.000 1.038 186 R CB 0.129 30.455 30.300 0.043 0.000 0.957 186 R HN 0.200 nan 8.270 nan 0.000 0.484 187 F N -1.982 117.983 119.950 0.024 0.000 2.740 187 F HA 0.071 4.602 4.527 0.006 0.000 0.304 187 F C 1.843 177.583 175.800 -0.100 0.000 1.098 187 F CA -0.657 57.286 58.000 -0.095 0.000 1.258 187 F CB 0.049 38.986 39.000 -0.105 0.000 1.061 187 F HN 0.085 nan 8.300 nan 0.000 0.598 188 W N 0.482 121.752 121.300 -0.050 0.000 2.332 188 W HA -0.275 4.389 4.660 0.006 0.000 0.321 188 W C 1.569 177.919 176.519 -0.283 0.000 1.219 188 W CA 2.197 59.407 57.345 -0.224 0.000 1.277 188 W CB -0.951 28.294 29.460 -0.358 0.000 1.161 188 W HN 0.159 nan 8.180 nan 0.000 0.476 189 W N 0.619 121.913 121.300 -0.011 0.000 2.355 189 W HA -0.151 4.512 4.660 0.006 0.000 0.309 189 W C -0.331 176.018 176.519 -0.283 0.000 1.206 189 W CA 1.216 58.470 57.345 -0.151 0.000 1.284 189 W CB -2.050 27.399 29.460 -0.018 0.000 1.145 189 W HN -0.078 nan 8.180 nan 0.000 0.502 190 P HA -0.176 nan 4.420 nan 0.000 0.219 190 P C 1.385 178.461 177.300 -0.374 0.000 1.146 190 P CA 2.593 65.461 63.100 -0.386 0.000 0.808 190 P CB -0.340 30.718 31.700 -1.071 0.000 0.779 191 A N -0.200 122.386 122.820 -0.389 0.000 1.877 191 A HA -0.155 4.168 4.320 0.006 0.000 0.216 191 A C 2.159 179.401 177.584 -0.570 0.000 1.186 191 A CA 1.334 53.070 52.037 -0.502 0.000 0.620 191 A CB -1.608 17.089 19.000 -0.505 0.000 0.822 191 A HN 0.101 nan 8.150 nan 0.000 0.443 192 L N -1.087 119.832 121.223 -0.508 0.000 2.127 192 L HA -0.205 4.138 4.340 0.006 0.000 0.211 192 L C 2.550 179.348 176.870 -0.120 0.000 1.089 192 L CA 1.460 56.120 54.840 -0.301 0.000 0.757 192 L CB -0.681 41.174 42.059 -0.339 0.000 0.899 192 L HN 0.453 nan 8.230 nan 0.000 0.434 193 M N -1.300 118.203 119.600 -0.163 0.000 2.630 193 M HA -0.106 4.377 4.480 0.006 0.000 0.254 193 M C 2.101 178.370 176.300 -0.052 0.000 1.092 193 M CA 1.041 56.284 55.300 -0.095 0.000 1.087 193 M CB -0.174 32.464 32.600 0.063 0.000 1.453 193 M HN 0.266 nan 8.290 nan 0.000 0.509 194 M N -0.632 118.800 119.600 -0.281 0.000 2.279 194 M HA -0.139 4.345 4.480 0.006 0.000 0.264 194 M C 1.230 177.288 176.300 -0.403 0.000 1.062 194 M CA 1.595 56.638 55.300 -0.427 0.000 1.099 194 M CB -0.181 31.957 32.600 -0.769 0.000 1.394 194 M HN 0.185 nan 8.290 nan 0.000 0.426 195 F N 0.302 120.167 119.950 -0.142 0.000 2.661 195 F HA 0.203 4.733 4.527 0.006 0.000 0.298 195 F C 1.640 177.430 175.800 -0.016 0.000 1.137 195 F CA 0.733 58.680 58.000 -0.089 0.000 1.454 195 F CB -0.763 38.175 39.000 -0.105 0.000 1.103 195 F HN 0.258 nan 8.300 nan 0.000 0.577 196 G N -0.180 108.699 108.800 0.133 0.000 2.566 196 G HA2 -0.102 3.862 3.960 0.006 0.000 0.599 196 G HA3 -0.102 3.862 3.960 0.006 0.000 0.599 196 G C -2.821 172.068 174.900 -0.019 0.000 1.292 196 G CA -1.031 44.145 45.100 0.125 0.000 0.922 196 G HN -0.031 nan 8.290 nan 0.000 0.514 197 P HA 0.211 nan 4.420 nan 0.000 0.282 197 P C 0.234 177.354 177.300 -0.300 0.000 1.286 197 P CA -0.538 62.308 63.100 -0.423 0.000 0.777 197 P CB 0.343 31.863 31.700 -0.299 0.000 1.184 198 N N 0.326 118.706 118.700 -0.535 0.000 2.267 198 N HA -0.047 4.697 4.740 0.006 0.000 0.226 198 N C 0.991 176.412 175.510 -0.148 0.000 1.314 198 N CA 0.238 53.132 53.050 -0.261 0.000 0.887 198 N CB -0.322 37.960 38.487 -0.343 0.000 1.120 198 N HN 0.329 nan 8.380 nan 0.000 0.440 199 D N -0.052 120.299 120.400 -0.082 0.000 2.224 199 D HA -0.077 4.567 4.640 0.006 0.000 0.205 199 D C 0.517 176.772 176.300 -0.075 0.000 0.965 199 D CA 0.951 54.916 54.000 -0.057 0.000 0.852 199 D CB 0.001 40.783 40.800 -0.031 0.000 0.947 199 D HN 0.461 nan 8.370 nan 0.000 0.494 200 D N 0.228 120.569 120.400 -0.099 0.000 2.317 200 D HA -0.041 4.603 4.640 0.006 0.000 0.211 200 D C 0.116 176.346 176.300 -0.117 0.000 0.966 200 D CA 0.551 54.493 54.000 -0.098 0.000 0.876 200 D CB -0.233 40.508 40.800 -0.098 0.000 0.927 200 D HN 0.254 nan 8.370 nan 0.000 0.519 201 N N -0.490 118.115 118.700 -0.158 0.000 2.644 201 N HA 0.102 4.846 4.740 0.006 0.000 0.313 201 N C -0.980 174.458 175.510 -0.121 0.000 1.863 201 N CA -0.081 52.874 53.050 -0.157 0.000 0.918 201 N CB 1.255 39.597 38.487 -0.242 0.000 1.320 201 N HN -0.224 nan 8.380 nan 0.000 0.490 202 S N 1.156 116.807 115.700 -0.081 0.000 2.399 202 S HA 0.276 4.749 4.470 0.006 0.000 0.215 202 S C -1.572 173.008 174.600 -0.033 0.000 1.456 202 S CA -1.570 56.602 58.200 -0.047 0.000 1.199 202 S CB 0.506 63.684 63.200 -0.037 0.000 1.063 202 S HN 0.154 nan 8.310 nan 0.000 0.476 203 P HA -0.094 nan 4.420 nan 0.000 0.216 203 P C 0.872 178.159 177.300 -0.022 0.000 1.150 203 P CA 1.120 64.206 63.100 -0.025 0.000 0.837 203 P CB 0.098 31.788 31.700 -0.017 0.000 0.786 204 N N -0.502 118.194 118.700 -0.006 0.000 2.396 204 N HA -0.043 4.701 4.740 0.006 0.000 0.180 204 N C 1.888 177.392 175.510 -0.010 0.000 1.028 204 N CA 0.637 53.687 53.050 0.001 0.000 0.893 204 N CB -0.578 37.926 38.487 0.028 0.000 0.967 204 N HN 0.106 nan 8.380 nan 0.000 0.440 205 S N 1.086 116.779 115.700 -0.012 0.000 2.383 205 S HA -0.101 4.373 4.470 0.006 0.000 0.229 205 S C 2.068 176.643 174.600 -0.042 0.000 1.030 205 S CA 1.101 59.294 58.200 -0.012 0.000 1.002 205 S CB -0.164 63.030 63.200 -0.010 0.000 0.829 205 S HN 0.491 nan 8.310 nan 0.000 0.467 206 A N 1.923 124.702 122.820 -0.068 0.000 1.842 206 A HA -0.186 4.138 4.320 0.006 0.000 0.217 206 A C 2.135 179.619 177.584 -0.167 0.000 1.206 206 A CA 1.715 53.691 52.037 -0.103 0.000 0.630 206 A CB -0.738 18.199 19.000 -0.105 0.000 0.839 206 A HN 0.447 nan 8.150 nan 0.000 0.447 207 R N -0.652 119.706 120.500 -0.237 0.000 2.083 207 R HA -0.112 4.232 4.340 0.006 0.000 0.237 207 R C 2.654 178.782 176.300 -0.287 0.000 1.137 207 R CA 1.656 57.478 56.100 -0.464 0.000 0.951 207 R CB -0.481 29.505 30.300 -0.522 0.000 0.851 207 R HN 0.538 nan 8.270 nan 0.000 0.434 208 S N 0.918 116.585 115.700 -0.056 0.000 2.370 208 S HA -0.102 4.371 4.470 0.006 0.000 0.226 208 S C 1.912 176.569 174.600 0.096 0.000 1.033 208 S CA 1.069 59.328 58.200 0.097 0.000 1.011 208 S CB -0.121 63.136 63.200 0.094 0.000 0.852 208 S HN 0.204 nan 8.310 nan 0.000 0.457 209 L N 0.603 121.835 121.223 0.015 0.000 2.072 209 L HA -0.089 4.255 4.340 0.006 0.000 0.205 209 L C 2.681 179.558 176.870 0.010 0.000 1.079 209 L CA 1.111 55.955 54.840 0.007 0.000 0.752 209 L CB -0.937 41.105 42.059 -0.029 0.000 0.906 209 L HN 0.269 nan 8.230 nan 0.000 0.436 210 T N -1.427 113.095 114.554 -0.053 0.000 2.684 210 T HA -0.200 4.154 4.350 0.006 0.000 0.267 210 T C 1.145 175.909 174.700 0.106 0.000 1.036 210 T CA 1.209 63.269 62.100 -0.067 0.000 1.148 210 T CB -0.242 68.475 68.868 -0.251 0.000 0.863 210 T HN 0.348 nan 8.240 nan 0.000 0.436 211 W N 1.581 122.973 121.300 0.153 0.000 3.405 211 W HA 0.360 5.023 4.660 0.006 0.000 0.300 211 W C 0.797 177.437 176.519 0.202 0.000 1.286 211 W CA -0.791 56.697 57.345 0.239 0.000 1.762 211 W CB -0.922 28.807 29.460 0.448 0.000 1.087 211 W HN 0.349 nan 8.180 nan 0.000 0.703 212 K N -0.516 120.061 120.400 0.295 0.000 2.960 212 K HA -0.266 4.058 4.320 0.006 0.000 0.259 212 K C 0.970 177.706 176.600 0.227 0.000 1.025 212 K CA 0.599 56.998 56.287 0.187 0.000 0.756 212 K CB -1.612 30.961 32.500 0.122 0.000 1.221 212 K HN 0.229 nan 8.250 nan 0.000 0.483 213 I N 0.138 120.885 120.570 0.296 0.000 2.315 213 I HA -0.174 3.999 4.170 0.006 0.000 0.248 213 I C 1.206 177.441 176.117 0.198 0.000 1.117 213 I CA 1.100 62.555 61.300 0.259 0.000 1.404 213 I CB -0.010 38.136 38.000 0.243 0.000 1.071 213 I HN 0.175 nan 8.210 nan 0.000 0.419 214 K N 0.733 121.230 120.400 0.162 0.000 2.376 214 K HA 0.302 4.625 4.320 0.006 0.000 0.257 214 K C 0.361 177.009 176.600 0.081 0.000 0.939 214 K CA -0.642 55.725 56.287 0.133 0.000 0.809 214 K CB 1.540 34.115 32.500 0.126 0.000 1.121 214 K HN -0.169 nan 8.250 nan 0.000 0.425 215 R N 2.481 123.033 120.500 0.086 0.000 2.189 215 R HA 0.205 4.549 4.340 0.006 0.000 0.203 215 R C -0.143 175.956 176.300 -0.335 0.000 1.012 215 R CA 0.626 56.678 56.100 -0.080 0.000 1.015 215 R CB -0.054 30.242 30.300 -0.006 0.000 0.938 215 R HN 0.465 nan 8.270 nan 0.000 0.472 216 F N -0.419 119.552 119.950 0.036 0.000 2.599 216 F HA 0.250 4.780 4.527 0.006 0.000 0.311 216 F C 0.668 176.481 175.800 0.021 0.000 1.076 216 F CA -1.188 56.824 58.000 0.021 0.000 0.937 216 F CB 1.462 40.468 39.000 0.011 0.000 1.282 216 F HN -0.222 nan 8.300 nan 0.000 0.460 217 T N -1.502 113.164 114.554 0.185 0.000 2.860 217 T HA 0.117 4.471 4.350 0.006 0.000 0.299 217 T C 0.908 175.668 174.700 0.100 0.000 1.045 217 T CA -0.556 61.606 62.100 0.104 0.000 1.071 217 T CB 0.627 69.530 68.868 0.058 0.000 0.985 217 T HN 0.513 nan 8.240 nan 0.000 0.537 218 N N 1.420 120.169 118.700 0.082 0.000 2.094 218 N HA -0.117 4.626 4.740 0.006 0.000 0.191 218 N C 1.370 176.906 175.510 0.044 0.000 1.023 218 N CA 1.553 54.659 53.050 0.093 0.000 0.857 218 N CB -0.543 38.000 38.487 0.093 0.000 1.013 218 N HN 0.667 nan 8.380 nan 0.000 0.426 219 D N 0.658 121.082 120.400 0.040 0.000 2.144 219 D HA -0.085 4.559 4.640 0.006 0.000 0.200 219 D C 1.716 178.003 176.300 -0.021 0.000 0.978 219 D CA 0.706 54.727 54.000 0.036 0.000 0.833 219 D CB -0.186 40.638 40.800 0.041 0.000 0.961 219 D HN 0.440 nan 8.370 nan 0.000 0.470 220 E N 0.178 120.372 120.200 -0.009 0.000 2.051 220 E HA -0.095 4.258 4.350 0.006 0.000 0.192 220 E C 2.324 178.841 176.600 -0.138 0.000 0.991 220 E CA 0.462 56.851 56.400 -0.019 0.000 0.799 220 E CB -0.013 29.760 29.700 0.122 0.000 0.748 220 E HN 0.224 nan 8.360 nan 0.000 0.449 221 L N 0.343 121.447 121.223 -0.197 0.000 2.027 221 L HA -0.178 4.166 4.340 0.006 0.000 0.206 221 L C 2.736 179.083 176.870 -0.871 0.000 1.074 221 L CA 1.133 55.723 54.840 -0.417 0.000 0.745 221 L CB -0.352 41.553 42.059 -0.258 0.000 0.898 221 L HN 0.083 nan 8.230 nan 0.000 0.433 222 R N 0.143 120.032 120.500 -1.019 0.000 2.096 222 R HA -0.291 4.052 4.340 0.006 0.000 0.240 222 R C 2.347 178.400 176.300 -0.411 0.000 1.139 222 R CA 2.109 57.646 56.100 -0.938 0.000 0.952 222 R CB -0.237 29.870 30.300 -0.322 0.000 0.854 222 R HN 0.213 nan 8.270 nan 0.000 0.436 223 Q N 0.493 120.185 119.800 -0.180 0.000 2.096 223 Q HA -0.152 4.192 4.340 0.006 0.000 0.204 223 Q C 2.068 178.024 176.000 -0.072 0.000 0.982 223 Q CA 1.799 57.578 55.803 -0.041 0.000 0.850 223 Q CB -0.209 28.497 28.738 -0.052 0.000 0.901 223 Q HN 0.285 nan 8.270 nan 0.000 0.422 224 R N -0.935 119.484 120.500 -0.135 0.000 2.083 224 R HA -0.159 4.185 4.340 0.006 0.000 0.237 224 R C 2.203 178.455 176.300 -0.080 0.000 1.137 224 R CA 1.582 57.627 56.100 -0.091 0.000 0.951 224 R CB -0.660 29.542 30.300 -0.164 0.000 0.851 224 R HN 0.412 nan 8.270 nan 0.000 0.434 225 F N 1.210 120.978 119.950 -0.302 0.000 2.043 225 F HA -0.271 4.260 4.527 0.006 0.000 0.297 225 F C 2.142 177.811 175.800 -0.218 0.000 1.121 225 F CA 1.681 59.540 58.000 -0.236 0.000 1.199 225 F CB -0.708 38.150 39.000 -0.237 0.000 0.968 225 F HN -0.226 nan 8.300 nan 0.000 0.478 226 V N 0.747 120.432 119.914 -0.382 0.000 2.324 226 V HA -0.347 3.777 4.120 0.006 0.000 0.250 226 V C 2.234 178.161 176.094 -0.278 0.000 1.060 226 V CA 2.359 64.396 62.300 -0.437 0.000 1.042 226 V CB -0.764 30.778 31.823 -0.469 0.000 0.650 226 V HN 0.377 nan 8.190 nan 0.000 0.450 227 D N -0.063 120.293 120.400 -0.073 0.000 2.144 227 D HA -0.123 4.521 4.640 0.006 0.000 0.200 227 D C 2.019 178.307 176.300 -0.019 0.000 0.978 227 D CA 1.132 55.200 54.000 0.112 0.000 0.833 227 D CB -0.260 40.682 40.800 0.236 0.000 0.961 227 D HN 0.438 nan 8.370 nan 0.000 0.470 228 N N -0.020 118.608 118.700 -0.119 0.000 2.171 228 N HA -0.075 4.669 4.740 0.006 0.000 0.184 228 N C 1.790 177.185 175.510 -0.193 0.000 1.021 228 N CA 1.036 54.008 53.050 -0.130 0.000 0.854 228 N CB -0.546 37.873 38.487 -0.112 0.000 0.994 228 N HN 0.153 nan 8.380 nan 0.000 0.426 229 T N 0.594 114.928 114.554 -0.365 0.000 2.937 229 T HA 0.055 4.408 4.350 0.006 0.000 0.260 229 T C 2.194 176.776 174.700 -0.197 0.000 1.051 229 T CA 0.314 62.206 62.100 -0.347 0.000 1.141 229 T CB -0.199 68.187 68.868 -0.804 0.000 0.879 229 T HN -0.070 nan 8.240 nan 0.000 0.459 230 V N 2.520 122.240 119.914 -0.324 0.000 2.332 230 V HA -0.116 4.008 4.120 0.006 0.000 0.248 230 V C -0.546 175.400 176.094 -0.247 0.000 1.055 230 V CA 1.749 63.803 62.300 -0.410 0.000 1.038 230 V CB -1.501 29.783 31.823 -0.898 0.000 0.651 230 V HN 0.369 nan 8.190 nan 0.000 0.450 231 P HA -0.129 nan 4.420 nan 0.000 0.221 231 P C 1.708 179.007 177.300 -0.001 0.000 1.150 231 P CA 1.129 64.191 63.100 -0.064 0.000 0.800 231 P CB -0.028 31.650 31.700 -0.036 0.000 0.787 232 Q N -0.734 119.094 119.800 0.047 0.000 2.170 232 Q HA -0.097 4.247 4.340 0.006 0.000 0.203 232 Q C 1.950 178.123 176.000 0.289 0.000 0.976 232 Q CA 1.171 57.087 55.803 0.189 0.000 0.858 232 Q CB -0.495 28.428 28.738 0.309 0.000 0.907 232 Q HN 0.122 nan 8.270 nan 0.000 0.433 233 V N 0.838 120.900 119.914 0.247 0.000 2.379 233 V HA -0.218 3.906 4.120 0.006 0.000 0.245 233 V C 1.771 177.896 176.094 0.053 0.000 1.044 233 V CA 1.759 64.181 62.300 0.204 0.000 1.036 233 V CB -0.366 31.473 31.823 0.027 0.000 0.664 233 V HN 0.342 nan 8.190 nan 0.000 0.453 234 E N -0.513 119.687 120.200 -0.001 0.000 2.150 234 E HA -0.217 4.136 4.350 0.006 0.000 0.193 234 E C 2.162 178.759 176.600 -0.005 0.000 0.985 234 E CA 1.185 57.576 56.400 -0.016 0.000 0.814 234 E CB -0.167 29.520 29.700 -0.022 0.000 0.752 234 E HN 0.503 nan 8.360 nan 0.000 0.466 235 M N 0.458 120.066 119.600 0.014 0.000 2.117 235 M HA -0.154 4.329 4.480 0.006 0.000 0.262 235 M C 1.901 178.188 176.300 -0.021 0.000 1.065 235 M CA 1.376 56.683 55.300 0.011 0.000 1.114 235 M CB 0.053 32.685 32.600 0.054 0.000 1.361 235 M HN 0.137 nan 8.290 nan 0.000 0.408 236 L N -0.396 120.802 121.223 -0.041 0.000 2.551 236 L HA 0.028 4.371 4.340 0.006 0.000 0.228 236 L C 1.148 177.976 176.870 -0.071 0.000 1.153 236 L CA 0.458 55.232 54.840 -0.110 0.000 0.851 236 L CB -0.863 41.083 42.059 -0.188 0.000 0.959 236 L HN 0.652 nan 8.230 nan 0.000 0.451 237 G N 0.127 108.903 108.800 -0.040 0.000 2.246 237 G HA2 -0.247 3.717 3.960 0.006 0.000 0.273 237 G HA3 -0.247 3.717 3.960 0.006 0.000 0.273 237 G C 0.152 175.034 174.900 -0.029 0.000 1.055 237 G CA 0.175 45.256 45.100 -0.032 0.000 0.851 237 G HN 0.127 nan 8.290 nan 0.000 0.500 238 M N -0.397 119.189 119.600 -0.023 0.000 2.872 238 M HA 0.719 5.203 4.480 0.006 0.000 0.290 238 M C 0.830 177.102 176.300 -0.047 0.000 1.180 238 M CA 0.051 55.339 55.300 -0.020 0.000 0.839 238 M CB 1.272 33.882 32.600 0.017 0.000 1.667 238 M HN 0.646 nan 8.290 nan 0.000 0.512 239 T N -1.752 112.758 114.554 -0.072 0.000 2.901 239 T HA 0.755 5.109 4.350 0.006 0.000 0.293 239 T C -0.844 173.711 174.700 -0.242 0.000 1.084 239 T CA -0.784 61.236 62.100 -0.134 0.000 1.008 239 T CB 1.685 70.498 68.868 -0.092 0.000 1.170 239 T HN 0.340 nan 8.240 nan 0.000 0.509 240 V N 3.118 122.797 119.914 -0.393 0.000 2.483 240 V HA 0.481 4.605 4.120 0.006 0.000 0.295 240 V C -1.892 173.945 176.094 -0.429 0.000 1.035 240 V CA -2.147 59.732 62.300 -0.702 0.000 0.896 240 V CB 1.764 32.785 31.823 -1.336 0.000 0.986 240 V HN 0.866 nan 8.190 nan 0.000 0.447 241 P HA 0.156 nan 4.420 nan 0.000 0.238 241 P C -0.879 176.530 177.300 0.181 0.000 1.729 241 P CA 0.316 63.420 63.100 0.006 0.000 1.055 241 P CB 0.019 31.821 31.700 0.170 0.000 1.980 242 D N 2.152 122.593 120.400 0.069 0.000 2.365 242 D HA 0.206 4.850 4.640 0.006 0.000 0.235 242 D C -1.943 174.449 176.300 0.155 0.000 1.368 242 D CA -1.818 52.324 54.000 0.237 0.000 1.001 242 D CB 1.620 42.538 40.800 0.196 0.000 1.364 242 D HN -0.095 nan 8.370 nan 0.000 0.577 243 P HA -0.003 nan 4.420 nan 0.000 0.218 243 P C 0.570 177.944 177.300 0.123 0.000 1.149 243 P CA 0.694 63.859 63.100 0.110 0.000 0.817 243 P CB 0.460 32.214 31.700 0.090 0.000 0.785 244 D N -0.947 119.557 120.400 0.173 0.000 2.355 244 D HA 0.020 4.664 4.640 0.006 0.000 0.218 244 D C 0.756 177.209 176.300 0.255 0.000 1.004 244 D CA 0.088 54.196 54.000 0.179 0.000 0.880 244 D CB -0.165 40.745 40.800 0.184 0.000 0.911 244 D HN 0.180 nan 8.370 nan 0.000 0.528 245 L N 2.560 123.937 121.223 0.258 0.000 2.410 245 L HA 0.118 4.462 4.340 0.006 0.000 0.273 245 L C -0.131 176.957 176.870 0.364 0.000 1.144 245 L CA 0.314 55.335 54.840 0.302 0.000 0.863 245 L CB 0.262 42.423 42.059 0.170 0.000 1.140 245 L HN 0.101 nan 8.230 nan 0.000 0.463 246 H N 3.320 122.545 119.070 0.258 0.000 3.003 246 H HA 0.211 4.771 4.556 0.006 0.000 0.327 246 H C -1.948 173.538 175.328 0.262 0.000 1.353 246 H CA -1.095 55.105 56.048 0.252 0.000 1.142 246 H CB 0.411 30.259 29.762 0.143 0.000 1.864 246 H HN 0.531 nan 8.280 nan 0.000 0.529 247 F N 1.929 121.677 119.950 -0.336 0.000 2.427 247 F HA 0.210 4.740 4.527 0.006 0.000 0.352 247 F C 0.025 175.447 175.800 -0.630 0.000 1.100 247 F CA -0.203 57.406 58.000 -0.651 0.000 1.191 247 F CB 0.761 39.362 39.000 -0.664 0.000 1.128 247 F HN 0.605 nan 8.300 nan 0.000 0.533 248 D N 4.955 124.635 120.400 -1.200 0.000 2.485 248 D HA 0.162 4.805 4.640 0.006 0.000 0.229 248 D C 1.007 176.828 176.300 -0.798 0.000 1.101 248 D CA -0.110 53.440 54.000 -0.749 0.000 0.906 248 D CB 1.019 41.536 40.800 -0.472 0.000 1.019 248 D HN 0.645 nan 8.370 nan 0.000 0.516 249 T N 2.160 116.431 114.554 -0.472 0.000 2.527 249 T HA -0.313 4.041 4.350 0.006 0.000 0.258 249 T C 1.494 176.068 174.700 -0.210 0.000 1.175 249 T CA 1.845 63.815 62.100 -0.218 0.000 1.168 249 T CB -0.267 68.587 68.868 -0.023 0.000 0.860 249 T HN 0.595 nan 8.240 nan 0.000 0.429 250 E N 0.329 120.442 120.200 -0.144 0.000 2.171 250 E HA -0.180 4.174 4.350 0.006 0.000 0.197 250 E C 2.214 178.749 176.600 -0.109 0.000 0.997 250 E CA 1.566 57.909 56.400 -0.095 0.000 0.810 250 E CB -0.070 29.595 29.700 -0.059 0.000 0.738 250 E HN 0.639 nan 8.360 nan 0.000 0.467 251 S N -1.899 113.702 115.700 -0.165 0.000 2.511 251 S HA 0.190 4.664 4.470 0.006 0.000 0.214 251 S C 1.440 175.910 174.600 -0.217 0.000 0.997 251 S CA 0.606 58.736 58.200 -0.115 0.000 0.908 251 S CB 0.823 64.004 63.200 -0.031 0.000 0.803 251 S HN 0.391 nan 8.310 nan 0.000 0.504 252 G N 1.392 109.953 108.800 -0.398 0.000 2.168 252 G HA2 -0.214 3.750 3.960 0.006 0.000 0.257 252 G HA3 -0.214 3.750 3.960 0.006 0.000 0.257 252 G C -0.053 174.520 174.900 -0.545 0.000 0.997 252 G CA 0.570 45.410 45.100 -0.433 0.000 0.708 252 G HN 0.673 nan 8.290 nan 0.000 0.520 253 H N -1.565 117.238 119.070 -0.445 0.000 2.710 253 H HA 0.466 5.025 4.556 0.006 0.000 0.361 253 H C -0.499 174.609 175.328 -0.367 0.000 1.175 253 H CA -0.898 55.030 56.048 -0.199 0.000 1.206 253 H CB 1.037 30.766 29.762 -0.055 0.000 1.750 253 H HN 0.091 nan 8.280 nan 0.000 0.553 254 Y N 1.728 122.146 120.300 0.197 0.000 2.486 254 Y HA 0.086 4.640 4.550 0.006 0.000 0.348 254 Y C 0.984 177.001 175.900 0.195 0.000 1.000 254 Y CA -0.182 58.022 58.100 0.173 0.000 1.253 254 Y CB 0.270 38.872 38.460 0.236 0.000 1.140 254 Y HN 0.142 nan 8.280 nan 0.000 0.526 255 R N 4.814 125.391 120.500 0.128 0.000 2.389 255 R HA 0.269 4.613 4.340 0.006 0.000 0.295 255 R C -0.774 175.724 176.300 0.331 0.000 1.075 255 R CA -0.221 55.965 56.100 0.143 0.000 1.005 255 R CB 0.112 30.438 30.300 0.043 0.000 0.987 255 R HN 0.682 nan 8.270 nan 0.000 0.452 256 F N -1.801 118.252 119.950 0.170 0.000 2.640 256 F HA 0.713 5.244 4.527 0.006 0.000 0.324 256 F C 0.559 176.507 175.800 0.248 0.000 1.077 256 F CA -1.466 56.661 58.000 0.211 0.000 0.965 256 F CB 0.525 39.640 39.000 0.191 0.000 1.351 256 F HN 0.488 nan 8.300 nan 0.000 0.487 257 G N 0.132 109.251 108.800 0.532 0.000 2.684 257 G HA2 0.339 4.303 3.960 0.006 0.000 0.255 257 G HA3 0.339 4.303 3.960 0.006 0.000 0.255 257 G C -1.129 173.997 174.900 0.378 0.000 1.219 257 G CA -0.387 44.988 45.100 0.458 0.000 0.901 257 G HN 0.867 nan 8.290 nan 0.000 0.548 258 E N -0.920 119.368 120.200 0.147 0.000 2.313 258 E HA 0.286 4.640 4.350 0.006 0.000 0.276 258 E C 0.201 176.696 176.600 -0.176 0.000 1.031 258 E CA -0.340 56.070 56.400 0.017 0.000 0.857 258 E CB 0.628 30.318 29.700 -0.017 0.000 1.040 258 E HN 0.264 nan 8.360 nan 0.000 0.408 259 I N 3.118 123.532 120.570 -0.261 0.000 2.575 259 I HA 0.029 4.202 4.170 0.006 0.000 0.285 259 I C 0.288 175.931 176.117 -0.791 0.000 1.085 259 I CA -0.117 60.800 61.300 -0.638 0.000 1.403 259 I CB 0.751 38.117 38.000 -1.058 0.000 1.409 259 I HN 0.532 nan 8.210 nan 0.000 0.557 260 D N 5.754 125.787 120.400 -0.613 0.000 2.455 260 D HA 0.005 4.648 4.640 0.006 0.000 0.234 260 D C 0.587 176.750 176.300 -0.228 0.000 1.224 260 D CA 0.026 53.813 54.000 -0.355 0.000 0.999 260 D CB 0.146 40.786 40.800 -0.266 0.000 1.072 260 D HN 0.353 nan 8.370 nan 0.000 0.514 261 W N 1.711 123.031 121.300 0.033 0.000 2.465 261 W HA -0.094 4.570 4.660 0.006 0.000 0.268 261 W C 2.232 178.836 176.519 0.141 0.000 1.242 261 W CA -0.285 57.124 57.345 0.107 0.000 1.248 261 W CB 0.142 29.638 29.460 0.059 0.000 1.118 261 W HN 0.407 nan 8.180 nan 0.000 0.587 262 Q N 0.845 120.795 119.800 0.250 0.000 2.123 262 Q HA -0.209 4.135 4.340 0.006 0.000 0.199 262 Q C 2.013 178.082 176.000 0.115 0.000 0.966 262 Q CA 1.565 57.461 55.803 0.155 0.000 0.845 262 Q CB -0.224 28.565 28.738 0.084 0.000 0.907 262 Q HN 0.479 nan 8.270 nan 0.000 0.439 263 E N -0.623 119.634 120.200 0.095 0.000 2.047 263 E HA -0.174 4.180 4.350 0.006 0.000 0.191 263 E C 1.862 178.541 176.600 0.132 0.000 0.987 263 E CA 0.709 57.153 56.400 0.074 0.000 0.799 263 E CB -0.243 29.483 29.700 0.044 0.000 0.752 263 E HN 0.248 nan 8.360 nan 0.000 0.449 264 F N 2.350 122.343 119.950 0.072 0.000 2.091 264 F HA -0.249 4.282 4.527 0.006 0.000 0.299 264 F C 1.993 177.862 175.800 0.114 0.000 1.103 264 F CA 1.919 59.998 58.000 0.131 0.000 1.228 264 F CB -0.509 38.672 39.000 0.302 0.000 0.984 264 F HN 0.057 nan 8.300 nan 0.000 0.477 265 N N -0.087 118.679 118.700 0.111 0.000 2.166 265 N HA -0.182 4.562 4.740 0.006 0.000 0.186 265 N C 1.720 177.168 175.510 -0.105 0.000 1.019 265 N CA 1.338 54.365 53.050 -0.037 0.000 0.856 265 N CB -0.068 38.470 38.487 0.085 0.000 0.993 265 N HN 0.392 nan 8.380 nan 0.000 0.426 266 E N 0.600 120.765 120.200 -0.060 0.000 2.072 266 E HA -0.088 4.265 4.350 0.006 0.000 0.191 266 E C 2.232 178.755 176.600 -0.129 0.000 0.985 266 E CA 0.555 56.909 56.400 -0.077 0.000 0.801 266 E CB -0.322 29.349 29.700 -0.049 0.000 0.750 266 E HN 0.181 nan 8.360 nan 0.000 0.452 267 V N 2.675 122.496 119.914 -0.155 0.000 2.295 267 V HA -0.245 3.879 4.120 0.006 0.000 0.246 267 V C 2.583 178.527 176.094 -0.250 0.000 1.049 267 V CA 1.911 64.099 62.300 -0.187 0.000 1.024 267 V CB -0.819 30.923 31.823 -0.135 0.000 0.648 267 V HN 0.317 nan 8.190 nan 0.000 0.447 268 I N -1.025 119.327 120.570 -0.364 0.000 2.493 268 I HA -0.104 4.070 4.170 0.006 0.000 0.254 268 I C 1.526 177.493 176.117 -0.249 0.000 1.160 268 I CA 1.643 62.722 61.300 -0.368 0.000 1.445 268 I CB -0.594 37.107 38.000 -0.498 0.000 1.086 268 I HN 0.220 nan 8.210 nan 0.000 0.433 269 N N 1.763 120.345 118.700 -0.196 0.000 2.362 269 N HA 0.128 4.871 4.740 0.006 0.000 0.211 269 N C 1.291 176.737 175.510 -0.107 0.000 1.170 269 N CA 0.905 53.876 53.050 -0.131 0.000 0.828 269 N CB 0.581 39.008 38.487 -0.100 0.000 1.034 269 N HN 0.690 nan 8.380 nan 0.000 0.475 270 G N 0.819 109.545 108.800 -0.123 0.000 2.162 270 G HA2 -0.330 3.634 3.960 0.006 0.000 0.260 270 G HA3 -0.330 3.634 3.960 0.006 0.000 0.260 270 G C 0.652 175.509 174.900 -0.073 0.000 0.976 270 G CA -0.058 44.990 45.100 -0.087 0.000 0.655 270 G HN 0.353 nan 8.290 nan 0.000 0.533 271 R N 0.492 120.940 120.500 -0.087 0.000 2.865 271 R HA 0.497 4.841 4.340 0.006 0.000 0.370 271 R C 1.398 177.639 176.300 -0.099 0.000 1.168 271 R CA 0.517 56.572 56.100 -0.076 0.000 1.058 271 R CB 0.371 30.635 30.300 -0.061 0.000 1.419 271 R HN 0.420 nan 8.270 nan 0.000 0.580 272 G N -0.539 108.184 108.800 -0.129 0.000 2.543 272 G HA2 0.199 4.163 3.960 0.006 0.000 0.267 272 G HA3 0.199 4.163 3.960 0.006 0.000 0.267 272 G C 0.856 175.648 174.900 -0.180 0.000 1.406 272 G CA -0.513 44.469 45.100 -0.197 0.000 1.048 272 G HN 0.136 nan 8.290 nan 0.000 0.548 273 I N -0.974 119.440 120.570 -0.259 0.000 2.206 273 I HA -0.065 4.108 4.170 0.006 0.000 0.239 273 I C 2.381 178.444 176.117 -0.089 0.000 1.078 273 I CA 0.943 62.142 61.300 -0.167 0.000 1.367 273 I CB -0.059 37.821 38.000 -0.200 0.000 1.078 273 I HN 0.329 nan 8.210 nan 0.000 0.413 274 C N 0.354 119.608 119.300 -0.075 0.000 2.673 274 C HA 0.106 4.569 4.460 0.006 0.000 0.264 274 C C 2.239 177.253 174.990 0.039 0.000 1.304 274 C CA -0.327 58.698 59.018 0.012 0.000 1.727 274 C CB -1.601 26.181 27.740 0.071 0.000 1.932 274 C HN 0.495 nan 8.230 nan 0.000 0.563 275 N N 1.594 120.310 118.700 0.027 0.000 2.231 275 N HA -0.336 4.407 4.740 0.006 0.000 0.199 275 N C 1.640 177.193 175.510 0.072 0.000 0.965 275 N CA 2.337 55.430 53.050 0.072 0.000 0.919 275 N CB -0.225 38.261 38.487 -0.001 0.000 1.067 275 N HN 0.640 nan 8.380 nan 0.000 0.583 276 Q N 0.047 119.865 119.800 0.030 0.000 2.354 276 Q HA 0.080 4.423 4.340 0.006 0.000 0.203 276 Q C 0.992 177.006 176.000 0.024 0.000 0.933 276 Q CA 0.848 56.665 55.803 0.023 0.000 0.901 276 Q CB 0.361 29.103 28.738 0.007 0.000 1.007 276 Q HN 0.384 nan 8.270 nan 0.000 0.495 277 E N -0.947 119.270 120.200 0.029 0.000 2.385 277 E HA 0.015 4.368 4.350 0.006 0.000 0.194 277 E C 1.568 178.185 176.600 0.028 0.000 1.013 277 E CA 0.117 56.534 56.400 0.028 0.000 0.866 277 E CB 0.346 30.065 29.700 0.032 0.000 0.832 277 E HN 0.157 nan 8.360 nan 0.000 0.500 278 R N 0.215 120.736 120.500 0.035 0.000 2.052 278 R HA 0.050 4.393 4.340 0.006 0.000 0.224 278 R C 2.322 178.599 176.300 -0.037 0.000 1.149 278 R CA 0.732 56.835 56.100 0.004 0.000 0.962 278 R CB -0.796 29.519 30.300 0.025 0.000 0.856 278 R HN 0.218 nan 8.270 nan 0.000 0.433 279 L N 1.160 122.373 121.223 -0.017 0.000 2.017 279 L HA -0.209 4.135 4.340 0.006 0.000 0.208 279 L C 2.006 178.860 176.870 -0.027 0.000 1.073 279 L CA 1.412 56.225 54.840 -0.044 0.000 0.745 279 L CB -0.639 41.412 42.059 -0.012 0.000 0.894 279 L HN 0.098 nan 8.230 nan 0.000 0.432 280 D N 0.270 120.669 120.400 -0.002 0.000 2.133 280 D HA -0.242 4.401 4.640 0.006 0.000 0.192 280 D C 2.171 178.483 176.300 0.021 0.000 1.001 280 D CA 1.742 55.750 54.000 0.012 0.000 0.844 280 D CB -0.126 40.683 40.800 0.016 0.000 0.944 280 D HN 0.366 nan 8.370 nan 0.000 0.447 281 A N 0.473 123.301 122.820 0.014 0.000 1.902 281 A HA -0.174 4.150 4.320 0.006 0.000 0.217 281 A C 2.032 179.638 177.584 0.037 0.000 1.181 281 A CA 1.403 53.453 52.037 0.023 0.000 0.623 281 A CB -0.159 18.849 19.000 0.014 0.000 0.818 281 A HN 0.010 nan 8.150 nan 0.000 0.443 282 K N -0.155 120.254 120.400 0.015 0.000 2.076 282 K HA 0.032 4.356 4.320 0.006 0.000 0.204 282 K C 2.080 178.739 176.600 0.098 0.000 1.051 282 K CA 0.905 57.218 56.287 0.044 0.000 0.949 282 K CB -0.457 32.010 32.500 -0.055 0.000 0.726 282 K HN 0.470 nan 8.250 nan 0.000 0.443 283 R N 1.060 121.589 120.500 0.048 0.000 2.083 283 R HA -0.116 4.227 4.340 0.006 0.000 0.237 283 R C 2.387 178.783 176.300 0.160 0.000 1.137 283 R CA 1.427 57.585 56.100 0.097 0.000 0.951 283 R CB -0.207 30.118 30.300 0.043 0.000 0.851 283 R HN 0.189 nan 8.270 nan 0.000 0.434 284 K N 0.589 121.054 120.400 0.109 0.000 2.057 284 K HA -0.112 4.212 4.320 0.006 0.000 0.207 284 K C 2.046 178.716 176.600 0.118 0.000 1.049 284 K CA 1.410 57.757 56.287 0.100 0.000 0.931 284 K CB -0.091 32.450 32.500 0.067 0.000 0.714 284 K HN 0.149 nan 8.250 nan 0.000 0.440 285 A N 1.196 124.095 122.820 0.132 0.000 1.972 285 A HA -0.192 4.131 4.320 0.006 0.000 0.219 285 A C 1.960 179.647 177.584 0.172 0.000 1.169 285 A CA 1.141 53.256 52.037 0.130 0.000 0.635 285 A CB -0.930 18.150 19.000 0.134 0.000 0.810 285 A HN 0.731 nan 8.150 nan 0.000 0.446 286 W N 0.606 121.936 121.300 0.050 0.000 2.408 286 W HA -0.116 4.545 4.660 0.003 0.000 0.311 286 W C 1.842 178.385 176.519 0.040 0.000 1.190 286 W CA 1.721 59.102 57.345 0.059 0.000 1.321 286 W CB -0.171 29.351 29.460 0.103 0.000 1.143 286 W HN 0.509 nan 8.180 nan 0.000 0.501 287 E N 0.358 120.631 120.200 0.122 0.000 2.047 287 E HA -0.232 4.122 4.350 0.006 0.000 0.191 287 E C 1.932 178.530 176.600 -0.003 0.000 0.987 287 E CA 1.610 58.025 56.400 0.025 0.000 0.799 287 E CB -0.413 29.349 29.700 0.103 0.000 0.752 287 E HN 0.326 nan 8.360 nan 0.000 0.449 288 E N -0.154 120.074 120.200 0.046 0.000 2.204 288 E HA -0.112 4.242 4.350 0.006 0.000 0.195 288 E C 1.976 178.610 176.600 0.058 0.000 0.990 288 E CA 0.731 57.192 56.400 0.102 0.000 0.821 288 E CB -0.062 29.704 29.700 0.111 0.000 0.750 288 E HN 0.299 nan 8.360 nan 0.000 0.477 289 G N 0.427 109.156 108.800 -0.120 0.000 2.650 289 G HA2 -0.152 3.811 3.960 0.006 0.000 0.214 289 G HA3 -0.152 3.811 3.960 0.006 0.000 0.214 289 G C 1.431 176.056 174.900 -0.459 0.000 1.136 289 G CA 0.549 45.456 45.100 -0.320 0.000 0.789 289 G HN 0.128 nan 8.290 nan 0.000 0.536 290 T N 1.298 115.650 114.554 -0.336 0.000 2.570 290 T HA -0.216 4.137 4.350 0.006 0.000 0.266 290 T C 2.062 176.641 174.700 -0.202 0.000 1.071 290 T CA 1.653 63.572 62.100 -0.303 0.000 1.172 290 T CB -0.438 68.336 68.868 -0.157 0.000 0.864 290 T HN 0.763 nan 8.240 nan 0.000 0.421 291 W N 1.653 122.872 121.300 -0.136 0.000 2.359 291 W HA -0.065 4.597 4.660 0.004 0.000 0.275 291 W C 1.358 177.821 176.519 -0.093 0.000 1.217 291 W CA 0.456 57.743 57.345 -0.096 0.000 1.196 291 W CB -1.359 28.058 29.460 -0.072 0.000 1.129 291 W HN 0.134 nan 8.180 nan 0.000 0.566 292 V N 1.978 121.358 119.914 -0.890 0.000 2.446 292 V HA -0.154 3.970 4.120 0.006 0.000 0.244 292 V C 2.840 178.677 176.094 -0.428 0.000 1.039 292 V CA 1.779 63.551 62.300 -0.881 0.000 1.045 292 V CB -0.764 30.451 31.823 -1.013 0.000 0.681 292 V HN 0.027 nan 8.190 nan 0.000 0.459 293 R N 0.114 120.389 120.500 -0.375 0.000 2.075 293 R HA -0.147 4.197 4.340 0.006 0.000 0.232 293 R C 2.304 178.508 176.300 -0.160 0.000 1.126 293 R CA 1.593 57.539 56.100 -0.256 0.000 0.963 293 R CB -0.267 29.849 30.300 -0.306 0.000 0.858 293 R HN 0.584 nan 8.270 nan 0.000 0.435 294 E N 0.416 120.533 120.200 -0.138 0.000 2.110 294 E HA -0.170 4.183 4.350 0.006 0.000 0.193 294 E C 1.989 178.578 176.600 -0.020 0.000 0.988 294 E CA 1.130 57.497 56.400 -0.055 0.000 0.804 294 E CB -0.043 29.647 29.700 -0.017 0.000 0.745 294 E HN 0.361 nan 8.360 nan 0.000 0.458 295 A N 1.210 124.015 122.820 -0.026 0.000 1.930 295 A HA -0.054 4.270 4.320 0.006 0.000 0.217 295 A C 2.344 179.931 177.584 0.005 0.000 1.175 295 A CA 1.464 53.508 52.037 0.011 0.000 0.627 295 A CB -0.465 18.548 19.000 0.021 0.000 0.815 295 A HN 0.291 nan 8.150 nan 0.000 0.443 296 A N -0.530 122.263 122.820 -0.044 0.000 1.969 296 A HA 0.012 4.335 4.320 0.006 0.000 0.218 296 A C 2.179 179.780 177.584 0.028 0.000 1.169 296 A CA 1.365 53.394 52.037 -0.014 0.000 0.635 296 A CB -0.476 18.484 19.000 -0.066 0.000 0.810 296 A HN 0.499 nan 8.150 nan 0.000 0.445 297 L N -0.805 120.419 121.223 0.002 0.000 2.007 297 L HA -0.120 4.224 4.340 0.006 0.000 0.205 297 L C 2.936 179.820 176.870 0.024 0.000 1.073 297 L CA 1.245 56.089 54.840 0.005 0.000 0.744 297 L CB -0.397 41.656 42.059 -0.009 0.000 0.898 297 L HN 0.400 nan 8.230 nan 0.000 0.435 298 A N -1.467 121.374 122.820 0.036 0.000 2.070 298 A HA -0.301 4.023 4.320 0.006 0.000 0.220 298 A C 1.925 179.551 177.584 0.070 0.000 1.159 298 A CA 1.818 53.881 52.037 0.043 0.000 0.656 298 A CB -0.796 18.232 19.000 0.047 0.000 0.800 298 A HN 0.660 nan 8.150 nan 0.000 0.453 299 H N -0.465 118.600 119.070 -0.008 0.000 2.415 299 H HA 0.290 4.850 4.556 0.005 0.000 0.297 299 H C 1.948 177.271 175.328 -0.009 0.000 1.048 299 H CA 1.185 57.229 56.048 -0.007 0.000 1.365 299 H CB -0.147 29.609 29.762 -0.010 0.000 1.421 299 H HN 0.345 nan 8.280 nan 0.000 0.533 300 A N 0.101 122.899 122.820 -0.037 0.000 2.248 300 A HA -0.061 4.262 4.320 0.006 0.000 0.210 300 A C 1.563 179.092 177.584 -0.091 0.000 1.174 300 A CA 0.846 52.834 52.037 -0.083 0.000 0.750 300 A CB -0.266 18.724 19.000 -0.017 0.000 0.780 300 A HN 0.634 nan 8.150 nan 0.000 0.478 301 Q N -0.539 119.211 119.800 -0.084 0.000 2.220 301 Q HA 0.162 4.506 4.340 0.006 0.000 0.205 301 Q C -0.380 175.574 176.000 -0.076 0.000 0.865 301 Q CA 0.223 55.990 55.803 -0.060 0.000 0.960 301 Q CB 0.401 29.122 28.738 -0.028 0.000 1.097 301 Q HN 0.576 nan 8.270 nan 0.000 0.493 302 K N 0.000 120.319 120.400 -0.135 0.000 2.780 302 K HA 0.000 4.324 4.320 0.006 0.000 0.191 302 K CA 0.000 56.215 56.287 -0.119 0.000 0.838 302 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543