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 2wa6_1_A DATA FIRST_RESID 8 DATA SEQUENCE LAEDAPWKKI QQNTFTRWCN EHLKCVNKRI GNLQTDLSDG LRLIALLEVL DATA SEQUENCE SQKRMYRKYH QRPTFRQMQL ENVSVALEFL DRESIKLVSI DSKAIVDGNL DATA SEQUENCE KLILGLVWTL ILHYSISMPV WEDEXXXXXK KQTPKQRLLG RIQNKIPYLP DATA SEQUENCE ITNFNQNWQD GKALGALVDS CAPGLCPDWE SWDPQKPVDN AREAMQQADD DATA SEQUENCE WLGVPQVITP EEIIHPDVDE HSVMTYLSQF PK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.861 176.870 -0.015 0.000 1.165 8 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 8 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 9 A N 0.389 123.198 122.820 -0.019 0.000 3.106 9 A HA 0.359 4.711 4.320 0.053 0.000 0.306 9 A C 0.616 178.167 177.584 -0.055 0.000 1.192 9 A CA -0.214 51.808 52.037 -0.026 0.000 0.994 9 A CB -0.369 18.625 19.000 -0.010 0.000 1.107 9 A HN 0.292 nan 8.150 nan 0.000 0.585 10 E N 1.098 121.263 120.200 -0.058 0.000 2.379 10 E HA 0.016 4.398 4.350 0.053 0.000 0.209 10 E C -0.781 175.765 176.600 -0.090 0.000 1.284 10 E CA 0.015 56.366 56.400 -0.082 0.000 1.333 10 E CB 0.031 29.692 29.700 -0.066 0.000 1.307 10 E HN 0.443 nan 8.360 nan 0.000 0.441 11 D N 0.062 120.407 120.400 -0.091 0.000 2.365 11 D HA 0.232 4.904 4.640 0.053 0.000 0.235 11 D C -0.469 175.773 176.300 -0.096 0.000 1.368 11 D CA -0.184 53.765 54.000 -0.085 0.000 1.001 11 D CB 0.803 41.569 40.800 -0.056 0.000 1.364 11 D HN 0.067 nan 8.370 nan 0.000 0.577 12 A N 2.959 125.701 122.820 -0.131 0.000 3.095 12 A HA -0.115 4.237 4.320 0.053 0.000 0.248 12 A C -2.267 175.189 177.584 -0.214 0.000 1.369 12 A CA 0.453 52.395 52.037 -0.157 0.000 0.843 12 A CB -2.108 16.824 19.000 -0.113 0.000 1.064 12 A HN 0.473 nan 8.150 nan 0.000 0.636 13 P HA 0.278 nan 4.420 nan 0.000 0.333 13 P C 1.676 178.834 177.300 -0.237 0.000 1.315 13 P CA -0.011 62.953 63.100 -0.226 0.000 0.746 13 P CB -0.149 31.379 31.700 -0.287 0.000 1.575 14 W N -0.149 121.059 121.300 -0.153 0.000 2.350 14 W HA -0.110 4.581 4.660 0.053 0.000 0.289 14 W C 1.075 177.480 176.519 -0.190 0.000 1.215 14 W CA 0.975 58.224 57.345 -0.160 0.000 1.236 14 W CB -1.460 27.924 29.460 -0.127 0.000 1.130 14 W HN 0.172 nan 8.180 nan 0.000 0.541 15 K N 0.915 120.661 120.400 -1.090 0.000 2.032 15 K HA -0.224 4.128 4.320 0.053 0.000 0.209 15 K C 2.125 178.418 176.600 -0.512 0.000 1.048 15 K CA 2.141 57.784 56.287 -1.073 0.000 0.927 15 K CB -0.296 31.536 32.500 -1.114 0.000 0.712 15 K HN -0.095 nan 8.250 nan 0.000 0.441 16 K N 1.460 121.631 120.400 -0.381 0.000 2.062 16 K HA -0.003 4.349 4.320 0.053 0.000 0.205 16 K C 1.828 178.312 176.600 -0.193 0.000 1.051 16 K CA 0.973 57.113 56.287 -0.245 0.000 0.941 16 K CB -0.232 32.150 32.500 -0.198 0.000 0.719 16 K HN 0.062 nan 8.250 nan 0.000 0.440 17 I N 0.661 121.119 120.570 -0.185 0.000 2.151 17 I HA -0.375 3.827 4.170 0.053 0.000 0.243 17 I C 2.657 178.690 176.117 -0.139 0.000 1.080 17 I CA 1.662 62.886 61.300 -0.127 0.000 1.339 17 I CB -0.301 37.644 38.000 -0.092 0.000 1.039 17 I HN 0.403 nan 8.210 nan 0.000 0.409 18 Q N 0.544 120.214 119.800 -0.215 0.000 2.046 18 Q HA -0.283 4.089 4.340 0.053 0.000 0.200 18 Q C 2.296 178.007 176.000 -0.481 0.000 0.975 18 Q CA 1.713 57.260 55.803 -0.428 0.000 0.836 18 Q CB -0.073 28.377 28.738 -0.480 0.000 0.896 18 Q HN 0.496 nan 8.270 nan 0.000 0.428 19 Q N -0.024 119.597 119.800 -0.298 0.000 2.061 19 Q HA -0.226 4.146 4.340 0.053 0.000 0.204 19 Q C 1.651 177.640 176.000 -0.017 0.000 0.984 19 Q CA 1.779 57.503 55.803 -0.132 0.000 0.846 19 Q CB -0.015 28.658 28.738 -0.109 0.000 0.902 19 Q HN 0.404 nan 8.270 nan 0.000 0.421 20 N N -0.201 118.475 118.700 -0.039 0.000 2.036 20 N HA -0.145 4.627 4.740 0.053 0.000 0.195 20 N C 1.775 177.338 175.510 0.089 0.000 1.037 20 N CA 2.135 55.194 53.050 0.015 0.000 0.855 20 N CB -0.851 37.626 38.487 -0.016 0.000 1.033 20 N HN 0.273 nan 8.380 nan 0.000 0.423 21 T N 1.009 115.618 114.554 0.091 0.000 2.777 21 T HA -0.016 4.366 4.350 0.053 0.000 0.266 21 T C 1.567 176.528 174.700 0.435 0.000 1.040 21 T CA 0.650 62.881 62.100 0.219 0.000 1.141 21 T CB -0.271 68.710 68.868 0.188 0.000 0.868 21 T HN 0.071 nan 8.240 nan 0.000 0.444 22 F N 2.050 122.099 119.950 0.165 0.000 2.171 22 F HA -0.051 4.509 4.527 0.054 0.000 0.300 22 F C 2.763 178.727 175.800 0.274 0.000 1.090 22 F CA 0.575 58.704 58.000 0.216 0.000 1.293 22 F CB -1.710 37.386 39.000 0.160 0.000 1.013 22 F HN 0.149 nan 8.300 nan 0.000 0.486 23 T N -0.059 114.717 114.554 0.370 0.000 2.737 23 T HA -0.152 4.230 4.350 0.053 0.000 0.265 23 T C 2.168 177.005 174.700 0.228 0.000 1.038 23 T CA 1.197 63.447 62.100 0.250 0.000 1.144 23 T CB -0.184 68.773 68.868 0.149 0.000 0.866 23 T HN 0.183 nan 8.240 nan 0.000 0.434 24 R N -0.398 120.237 120.500 0.224 0.000 2.081 24 R HA -0.109 4.263 4.340 0.053 0.000 0.235 24 R C 2.286 178.713 176.300 0.212 0.000 1.131 24 R CA 1.581 57.787 56.100 0.177 0.000 0.960 24 R CB -0.431 29.963 30.300 0.155 0.000 0.856 24 R HN 0.475 nan 8.270 nan 0.000 0.436 25 W N 1.102 122.483 121.300 0.134 0.000 2.335 25 W HA -0.265 4.425 4.660 0.050 0.000 0.311 25 W C 2.151 178.762 176.519 0.154 0.000 1.213 25 W CA 1.274 58.699 57.345 0.134 0.000 1.274 25 W CB -0.468 29.101 29.460 0.181 0.000 1.148 25 W HN 0.030 nan 8.180 nan 0.000 0.498 26 C N 0.930 120.456 119.300 0.376 0.000 2.413 26 C HA -0.229 4.263 4.460 0.053 0.000 0.276 26 C C 2.437 177.416 174.990 -0.018 0.000 1.248 26 C CA 1.532 60.633 59.018 0.138 0.000 1.742 26 C CB -1.639 26.242 27.740 0.234 0.000 2.017 26 C HN 0.439 nan 8.230 nan 0.000 0.481 27 N N 0.716 119.424 118.700 0.014 0.000 2.188 27 N HA -0.088 4.684 4.740 0.053 0.000 0.184 27 N C 1.715 177.158 175.510 -0.111 0.000 1.018 27 N CA 0.931 53.963 53.050 -0.031 0.000 0.858 27 N CB -0.483 38.008 38.487 0.006 0.000 0.989 27 N HN 0.525 nan 8.380 nan 0.000 0.426 28 E N 0.256 120.345 120.200 -0.186 0.000 2.118 28 E HA -0.159 4.223 4.350 0.053 0.000 0.195 28 E C 1.633 177.973 176.600 -0.434 0.000 0.992 28 E CA 1.106 57.318 56.400 -0.314 0.000 0.804 28 E CB -0.338 29.121 29.700 -0.401 0.000 0.741 28 E HN 0.620 nan 8.360 nan 0.000 0.458 29 H N -0.099 118.759 119.070 -0.352 0.000 2.372 29 H HA 0.101 4.690 4.556 0.055 0.000 0.301 29 H C 2.198 177.390 175.328 -0.227 0.000 1.065 29 H CA 0.714 56.555 56.048 -0.345 0.000 1.364 29 H CB 0.022 29.470 29.762 -0.523 0.000 1.406 29 H HN 0.007 nan 8.280 nan 0.000 0.521 30 L N 0.611 121.788 121.223 -0.076 0.000 2.275 30 L HA -0.151 4.221 4.340 0.053 0.000 0.215 30 L C 2.111 178.941 176.870 -0.067 0.000 1.119 30 L CA 0.901 55.701 54.840 -0.067 0.000 0.790 30 L CB -0.229 41.800 42.059 -0.051 0.000 0.919 30 L HN 0.249 nan 8.230 nan 0.000 0.443 31 K N -0.192 120.159 120.400 -0.082 0.000 2.059 31 K HA -0.252 4.100 4.320 0.053 0.000 0.212 31 K C 2.092 178.654 176.600 -0.064 0.000 1.050 31 K CA 1.992 58.235 56.287 -0.073 0.000 0.927 31 K CB -0.447 31.998 32.500 -0.092 0.000 0.714 31 K HN 0.459 nan 8.250 nan 0.000 0.447 32 C N 0.125 119.383 119.300 -0.070 0.000 2.432 32 C HA -0.024 4.468 4.460 0.053 0.000 0.282 32 C C 2.073 177.034 174.990 -0.048 0.000 1.388 32 C CA 0.298 59.282 59.018 -0.058 0.000 1.777 32 C CB -0.954 26.750 27.740 -0.060 0.000 1.882 32 C HN 0.376 nan 8.230 nan 0.000 0.520 33 V N -2.040 117.844 119.914 -0.050 0.000 3.006 33 V HA 0.447 4.600 4.120 0.053 0.000 0.357 33 V C 0.381 176.453 176.094 -0.037 0.000 1.377 33 V CA 0.273 62.548 62.300 -0.043 0.000 1.198 33 V CB -1.271 30.523 31.823 -0.049 0.000 1.216 33 V HN 0.387 nan 8.190 nan 0.000 0.520 34 N N 1.179 119.858 118.700 -0.036 0.000 2.754 34 N HA -0.209 4.563 4.740 0.053 0.000 0.248 34 N C -0.258 175.235 175.510 -0.028 0.000 1.093 34 N CA 1.380 54.413 53.050 -0.030 0.000 0.699 34 N CB -1.095 37.378 38.487 -0.024 0.000 1.016 34 N HN 0.878 nan 8.380 nan 0.000 0.552 35 K N -0.204 120.177 120.400 -0.033 0.000 2.433 35 K HA 0.705 5.057 4.320 0.053 0.000 0.252 35 K C -0.371 176.213 176.600 -0.027 0.000 1.015 35 K CA -0.799 55.471 56.287 -0.028 0.000 0.860 35 K CB 2.439 34.920 32.500 -0.032 0.000 1.359 35 K HN 0.209 nan 8.250 nan 0.000 0.452 36 R N 1.105 121.594 120.500 -0.018 0.000 2.664 36 R HA 0.360 4.732 4.340 0.053 0.000 0.260 36 R C -1.757 174.543 176.300 -0.000 0.000 1.062 36 R CA -0.528 55.566 56.100 -0.011 0.000 0.902 36 R CB 1.173 31.466 30.300 -0.012 0.000 1.258 36 R HN 0.576 nan 8.270 nan 0.000 0.465 37 I N 2.863 123.440 120.570 0.012 0.000 2.339 37 I HA 0.292 4.494 4.170 0.053 0.000 0.290 37 I C 1.172 177.302 176.117 0.023 0.000 0.994 37 I CA -0.240 61.074 61.300 0.023 0.000 1.191 37 I CB 2.058 40.085 38.000 0.045 0.000 1.343 37 I HN 0.947 nan 8.210 nan 0.000 0.458 38 G N 4.523 113.332 108.800 0.015 0.000 2.459 38 G HA2 -0.085 3.907 3.960 0.053 0.000 0.213 38 G HA3 -0.085 3.907 3.960 0.053 0.000 0.213 38 G C 0.486 175.396 174.900 0.015 0.000 1.155 38 G CA 0.364 45.471 45.100 0.012 0.000 0.811 38 G HN 0.525 nan 8.290 nan 0.000 0.534 39 N N -0.363 118.348 118.700 0.018 0.000 2.533 39 N HA 0.191 4.963 4.740 0.053 0.000 0.289 39 N C 0.444 175.972 175.510 0.030 0.000 1.103 39 N CA -0.671 52.390 53.050 0.018 0.000 0.877 39 N CB 1.681 40.172 38.487 0.007 0.000 1.419 39 N HN -0.123 nan 8.380 nan 0.000 0.517 40 L N 3.416 124.666 121.223 0.045 0.000 2.127 40 L HA -0.044 4.328 4.340 0.053 0.000 0.211 40 L C 2.193 179.093 176.870 0.050 0.000 1.089 40 L CA 1.899 56.779 54.840 0.066 0.000 0.757 40 L CB -0.426 41.693 42.059 0.099 0.000 0.899 40 L HN 0.781 nan 8.230 nan 0.000 0.434 41 Q N -1.515 118.303 119.800 0.031 0.000 2.170 41 Q HA -0.182 4.191 4.340 0.053 0.000 0.203 41 Q C 1.722 177.733 176.000 0.019 0.000 0.976 41 Q CA 2.197 58.013 55.803 0.022 0.000 0.858 41 Q CB 0.064 28.806 28.738 0.006 0.000 0.907 41 Q HN 0.677 nan 8.270 nan 0.000 0.433 42 T N -3.971 110.592 114.554 0.015 0.000 2.999 42 T HA 0.086 4.469 4.350 0.053 0.000 0.247 42 T C 0.861 175.567 174.700 0.011 0.000 1.012 42 T CA 0.292 62.398 62.100 0.009 0.000 1.048 42 T CB 0.054 68.923 68.868 0.002 0.000 1.020 42 T HN 0.073 nan 8.240 nan 0.000 0.478 43 D N 1.034 121.444 120.400 0.016 0.000 2.340 43 D HA 0.264 4.936 4.640 0.053 0.000 0.220 43 D C 1.426 177.733 176.300 0.012 0.000 1.039 43 D CA 0.227 54.234 54.000 0.012 0.000 0.866 43 D CB 0.246 41.054 40.800 0.014 0.000 0.913 43 D HN 0.402 nan 8.370 nan 0.000 0.523 44 L N -0.310 120.924 121.223 0.018 0.000 2.640 44 L HA 0.132 4.505 4.340 0.053 0.000 0.230 44 L C 1.819 178.694 176.870 0.008 0.000 1.123 44 L CA 0.100 54.948 54.840 0.013 0.000 0.900 44 L CB 0.302 42.379 42.059 0.030 0.000 1.146 44 L HN -0.159 nan 8.230 nan 0.000 0.484 45 S N 0.586 116.292 115.700 0.010 0.000 2.428 45 S HA -0.123 4.379 4.470 0.053 0.000 0.230 45 S C 1.397 176.001 174.600 0.008 0.000 1.014 45 S CA 1.371 59.577 58.200 0.010 0.000 0.957 45 S CB -0.138 63.068 63.200 0.009 0.000 0.784 45 S HN 0.604 nan 8.310 nan 0.000 0.499 46 D N 0.081 120.483 120.400 0.004 0.000 2.340 46 D HA 0.190 4.862 4.640 0.053 0.000 0.220 46 D C 1.330 177.635 176.300 0.009 0.000 1.039 46 D CA 0.831 54.837 54.000 0.010 0.000 0.866 46 D CB -0.499 40.306 40.800 0.009 0.000 0.913 46 D HN 0.334 nan 8.370 nan 0.000 0.523 47 G N 0.380 109.174 108.800 -0.011 0.000 2.304 47 G HA2 -0.373 3.619 3.960 0.053 0.000 0.252 47 G HA3 -0.373 3.619 3.960 0.053 0.000 0.252 47 G C 1.108 175.950 174.900 -0.097 0.000 1.014 47 G CA 0.484 45.557 45.100 -0.046 0.000 0.619 47 G HN 0.416 nan 8.290 nan 0.000 0.525 48 L N -0.283 120.901 121.223 -0.065 0.000 2.056 48 L HA 0.065 4.437 4.340 0.053 0.000 0.207 48 L C 3.113 179.920 176.870 -0.106 0.000 1.078 48 L CA 1.779 56.565 54.840 -0.090 0.000 0.749 48 L CB -0.429 41.624 42.059 -0.011 0.000 0.901 48 L HN 0.230 nan 8.230 nan 0.000 0.433 49 R N -0.453 120.008 120.500 -0.066 0.000 2.115 49 R HA -0.128 4.244 4.340 0.053 0.000 0.226 49 R C 2.159 178.412 176.300 -0.077 0.000 1.100 49 R CA 0.821 56.885 56.100 -0.060 0.000 0.980 49 R CB -0.327 29.957 30.300 -0.028 0.000 0.875 49 R HN 0.177 nan 8.270 nan 0.000 0.445 50 L N 1.267 122.443 121.223 -0.079 0.000 2.017 50 L HA -0.119 4.253 4.340 0.053 0.000 0.208 50 L C 1.960 178.734 176.870 -0.161 0.000 1.073 50 L CA 1.633 56.422 54.840 -0.085 0.000 0.745 50 L CB -0.348 41.677 42.059 -0.058 0.000 0.894 50 L HN 0.084 nan 8.230 nan 0.000 0.432 51 I N -0.359 120.067 120.570 -0.240 0.000 2.163 51 I HA -0.350 3.852 4.170 0.053 0.000 0.243 51 I C 2.581 178.504 176.117 -0.324 0.000 1.085 51 I CA 1.357 62.433 61.300 -0.374 0.000 1.347 51 I CB -0.649 36.996 38.000 -0.591 0.000 1.044 51 I HN 0.388 nan 8.210 nan 0.000 0.408 52 A N 0.557 123.237 122.820 -0.234 0.000 1.902 52 A HA -0.230 4.122 4.320 0.053 0.000 0.217 52 A C 2.247 179.727 177.584 -0.175 0.000 1.181 52 A CA 1.652 53.583 52.037 -0.176 0.000 0.623 52 A CB -0.824 18.107 19.000 -0.115 0.000 0.818 52 A HN 0.401 nan 8.150 nan 0.000 0.443 53 L N -0.108 121.019 121.223 -0.160 0.000 2.017 53 L HA -0.113 4.259 4.340 0.053 0.000 0.208 53 L C 2.262 178.993 176.870 -0.231 0.000 1.073 53 L CA 1.711 56.450 54.840 -0.169 0.000 0.745 53 L CB -0.507 41.491 42.059 -0.102 0.000 0.894 53 L HN 0.407 nan 8.230 nan 0.000 0.432 54 L N -0.789 120.300 121.223 -0.223 0.000 2.083 54 L HA -0.205 4.167 4.340 0.053 0.000 0.209 54 L C 2.529 179.232 176.870 -0.278 0.000 1.083 54 L CA 1.513 56.212 54.840 -0.235 0.000 0.752 54 L CB -0.648 41.253 42.059 -0.264 0.000 0.899 54 L HN 0.397 nan 8.230 nan 0.000 0.433 55 E N -0.360 119.654 120.200 -0.311 0.000 2.072 55 E HA -0.168 4.214 4.350 0.053 0.000 0.191 55 E C 2.291 178.794 176.600 -0.162 0.000 0.985 55 E CA 1.115 57.373 56.400 -0.236 0.000 0.801 55 E CB -0.021 29.548 29.700 -0.219 0.000 0.750 55 E HN 0.257 nan 8.360 nan 0.000 0.452 56 V N 1.580 121.383 119.914 -0.186 0.000 2.295 56 V HA -0.262 3.890 4.120 0.053 0.000 0.246 56 V C 2.340 178.288 176.094 -0.243 0.000 1.049 56 V CA 1.522 63.720 62.300 -0.171 0.000 1.024 56 V CB -0.452 31.279 31.823 -0.153 0.000 0.648 56 V HN 0.242 nan 8.190 nan 0.000 0.447 57 L N 0.799 121.766 121.223 -0.426 0.000 2.017 57 L HA -0.158 4.214 4.340 0.053 0.000 0.208 57 L C 2.615 179.165 176.870 -0.533 0.000 1.073 57 L CA 2.045 56.458 54.840 -0.710 0.000 0.745 57 L CB -0.688 40.628 42.059 -1.238 0.000 0.894 57 L HN 0.552 nan 8.230 nan 0.000 0.432 58 S N -2.155 113.383 115.700 -0.270 0.000 2.470 58 S HA -0.093 4.409 4.470 0.053 0.000 0.225 58 S C 1.057 175.712 174.600 0.092 0.000 1.006 58 S CA -0.083 58.175 58.200 0.096 0.000 0.934 58 S CB 0.069 63.488 63.200 0.366 0.000 0.778 58 S HN 0.434 nan 8.310 nan 0.000 0.517 59 Q N 0.292 120.099 119.800 0.011 0.000 2.481 59 Q HA -0.146 4.226 4.340 0.053 0.000 0.272 59 Q C -0.930 175.110 176.000 0.066 0.000 1.157 59 Q CA 1.238 57.054 55.803 0.022 0.000 0.935 59 Q CB -1.938 26.813 28.738 0.022 0.000 1.338 59 Q HN 0.776 nan 8.270 nan 0.000 0.494 60 K N 0.153 120.621 120.400 0.113 0.000 2.375 60 K HA 0.561 4.913 4.320 0.053 0.000 0.249 60 K C 0.116 176.770 176.600 0.090 0.000 0.942 60 K CA -1.065 55.322 56.287 0.166 0.000 0.806 60 K CB 1.799 34.499 32.500 0.334 0.000 1.227 60 K HN -0.140 nan 8.250 nan 0.000 0.430 61 R N 1.241 121.789 120.500 0.081 0.000 2.615 61 R HA 0.285 4.657 4.340 0.053 0.000 0.270 61 R C 0.395 176.700 176.300 0.009 0.000 1.081 61 R CA -0.572 55.535 56.100 0.011 0.000 1.154 61 R CB 0.281 30.608 30.300 0.045 0.000 1.063 61 R HN 0.541 nan 8.270 nan 0.000 0.519 62 M N 2.919 122.434 119.600 -0.141 0.000 2.251 62 M HA -0.044 4.468 4.480 0.053 0.000 0.343 62 M C 1.057 177.372 176.300 0.025 0.000 1.245 62 M CA 0.640 55.831 55.300 -0.183 0.000 1.061 62 M CB -0.435 32.065 32.600 -0.168 0.000 1.723 62 M HN 0.620 nan 8.290 nan 0.000 0.449 63 Y N 0.083 120.487 120.300 0.173 0.000 2.500 63 Y HA 0.382 4.988 4.550 0.093 0.000 0.270 63 Y C 0.603 176.562 175.900 0.099 0.000 1.134 63 Y CA -0.392 57.785 58.100 0.128 0.000 1.293 63 Y CB 0.066 38.603 38.460 0.129 0.000 1.063 63 Y HN 0.467 nan 8.280 nan 0.000 0.534 64 R N 1.753 122.182 120.500 -0.118 0.000 2.474 64 R HA 0.333 4.705 4.340 0.053 0.000 0.295 64 R C -0.450 175.867 176.300 0.028 0.000 0.980 64 R CA -0.859 55.239 56.100 -0.004 0.000 0.934 64 R CB 1.250 31.510 30.300 -0.067 0.000 1.101 64 R HN 0.113 nan 8.270 nan 0.000 0.469 65 K N 2.094 122.486 120.400 -0.013 0.000 2.319 65 K HA 0.082 4.434 4.320 0.053 0.000 0.265 65 K C -0.759 175.793 176.600 -0.080 0.000 1.000 65 K CA 0.417 56.628 56.287 -0.126 0.000 0.943 65 K CB 0.438 32.840 32.500 -0.164 0.000 0.950 65 K HN 0.425 nan 8.250 nan 0.000 0.485 66 Y N -2.662 117.525 120.300 -0.188 0.000 2.689 66 Y HA 0.356 4.803 4.550 -0.172 0.000 0.333 66 Y C -0.725 175.018 175.900 -0.262 0.000 1.190 66 Y CA -1.381 56.593 58.100 -0.209 0.000 1.063 66 Y CB 0.788 39.187 38.460 -0.102 0.000 1.294 66 Y HN 0.409 nan 8.280 nan 0.000 0.466 67 H N 2.306 121.468 119.070 0.153 0.000 2.782 67 H HA 0.178 4.850 4.556 0.193 0.000 0.285 67 H C -0.098 175.303 175.328 0.122 0.000 1.093 67 H CA 0.150 56.243 56.048 0.075 0.000 1.410 67 H CB 1.664 31.480 29.762 0.090 0.000 1.439 67 H HN 0.846 nan 8.280 nan 0.000 0.469 68 Q N 2.327 122.182 119.800 0.092 0.000 2.230 68 Q HA -0.019 4.353 4.340 0.053 0.000 0.202 68 Q C 0.199 176.263 176.000 0.107 0.000 0.963 68 Q CA 0.988 56.847 55.803 0.095 0.000 0.866 68 Q CB 0.354 29.088 28.738 -0.006 0.000 0.931 68 Q HN 0.347 nan 8.270 nan 0.000 0.452 69 R N 1.614 122.181 120.500 0.111 0.000 2.587 69 R HA 0.202 4.574 4.340 0.053 0.000 0.283 69 R C -2.398 173.962 176.300 0.099 0.000 1.472 69 R CA -1.309 54.842 56.100 0.085 0.000 1.578 69 R CB 0.944 31.281 30.300 0.062 0.000 1.130 69 R HN -0.005 nan 8.270 nan 0.000 0.602 70 P HA 0.019 nan 4.420 nan 0.000 0.230 70 P C 0.574 177.879 177.300 0.008 0.000 1.791 70 P CA 0.015 63.160 63.100 0.074 0.000 1.020 70 P CB 0.500 32.256 31.700 0.093 0.000 1.977 71 T N -2.621 111.918 114.554 -0.025 0.000 2.995 71 T HA 0.022 4.405 4.350 0.053 0.000 0.269 71 T C 0.486 174.968 174.700 -0.363 0.000 1.091 71 T CA 0.536 62.513 62.100 -0.204 0.000 1.128 71 T CB -0.505 68.183 68.868 -0.301 0.000 0.891 71 T HN -0.009 nan 8.240 nan 0.000 0.492 72 F N 1.083 121.000 119.950 -0.054 0.000 2.425 72 F HA 0.567 5.119 4.527 0.043 0.000 0.331 72 F C 1.656 177.419 175.800 -0.062 0.000 1.085 72 F CA -1.735 56.230 58.000 -0.058 0.000 1.028 72 F CB 1.440 40.396 39.000 -0.074 0.000 1.177 72 F HN -0.227 nan 8.300 nan 0.000 0.487 73 R N 1.109 121.690 120.500 0.136 0.000 2.103 73 R HA -0.222 4.150 4.340 0.053 0.000 0.242 73 R C 1.569 177.898 176.300 0.048 0.000 1.142 73 R CA 2.200 58.339 56.100 0.066 0.000 0.960 73 R CB -0.152 30.183 30.300 0.058 0.000 0.858 73 R HN 0.826 nan 8.270 nan 0.000 0.439 74 Q N -0.247 119.582 119.800 0.048 0.000 2.135 74 Q HA -0.169 4.203 4.340 0.053 0.000 0.204 74 Q C 2.213 178.190 176.000 -0.038 0.000 0.981 74 Q CA 2.146 57.951 55.803 0.003 0.000 0.856 74 Q CB -0.062 28.662 28.738 -0.024 0.000 0.902 74 Q HN 0.455 nan 8.270 nan 0.000 0.425 75 M N -0.193 119.347 119.600 -0.100 0.000 2.175 75 M HA -0.200 4.312 4.480 0.053 0.000 0.264 75 M C 2.032 178.332 176.300 0.001 0.000 1.063 75 M CA 1.510 56.659 55.300 -0.251 0.000 1.119 75 M CB -0.123 32.269 32.600 -0.347 0.000 1.377 75 M HN 0.175 nan 8.290 nan 0.000 0.415 76 Q N 0.460 120.272 119.800 0.021 0.000 2.079 76 Q HA -0.095 4.277 4.340 0.053 0.000 0.200 76 Q C 2.115 178.142 176.000 0.045 0.000 0.974 76 Q CA 1.221 57.048 55.803 0.041 0.000 0.840 76 Q CB -0.247 28.506 28.738 0.024 0.000 0.898 76 Q HN 0.497 nan 8.270 nan 0.000 0.430 77 L N 0.546 121.793 121.223 0.039 0.000 2.042 77 L HA -0.244 4.128 4.340 0.053 0.000 0.210 77 L C 2.488 179.393 176.870 0.058 0.000 1.076 77 L CA 1.307 56.172 54.840 0.042 0.000 0.749 77 L CB -0.332 41.748 42.059 0.036 0.000 0.893 77 L HN 0.236 nan 8.230 nan 0.000 0.432 78 E N 0.346 120.598 120.200 0.086 0.000 2.106 78 E HA -0.184 4.198 4.350 0.053 0.000 0.192 78 E C 1.907 178.583 176.600 0.127 0.000 0.984 78 E CA 1.232 57.708 56.400 0.126 0.000 0.806 78 E CB -0.023 29.803 29.700 0.211 0.000 0.750 78 E HN 0.321 nan 8.360 nan 0.000 0.458 79 N N -0.257 118.527 118.700 0.140 0.000 2.084 79 N HA -0.123 4.649 4.740 0.053 0.000 0.190 79 N C 1.784 177.290 175.510 -0.006 0.000 1.030 79 N CA 1.503 54.600 53.050 0.078 0.000 0.849 79 N CB -0.458 38.075 38.487 0.077 0.000 1.012 79 N HN 0.086 nan 8.380 nan 0.000 0.423 80 V N 0.611 120.532 119.914 0.011 0.000 2.407 80 V HA -0.164 3.988 4.120 0.053 0.000 0.248 80 V C 2.233 178.333 176.094 0.010 0.000 1.055 80 V CA 1.446 63.746 62.300 -0.000 0.000 1.049 80 V CB -0.636 31.195 31.823 0.014 0.000 0.662 80 V HN 0.266 nan 8.190 nan 0.000 0.455 81 S N -0.157 115.560 115.700 0.028 0.000 2.370 81 S HA -0.178 4.324 4.470 0.053 0.000 0.226 81 S C 2.042 176.660 174.600 0.030 0.000 1.033 81 S CA 1.533 59.754 58.200 0.036 0.000 1.011 81 S CB -0.240 62.989 63.200 0.048 0.000 0.852 81 S HN 0.389 nan 8.310 nan 0.000 0.457 82 V N 1.924 121.845 119.914 0.012 0.000 2.332 82 V HA -0.252 3.900 4.120 0.053 0.000 0.248 82 V C 2.609 178.675 176.094 -0.047 0.000 1.055 82 V CA 1.826 64.109 62.300 -0.027 0.000 1.038 82 V CB -1.190 30.606 31.823 -0.045 0.000 0.651 82 V HN 0.553 nan 8.190 nan 0.000 0.450 83 A N -0.370 122.409 122.820 -0.069 0.000 1.902 83 A HA -0.129 4.223 4.320 0.053 0.000 0.217 83 A C 2.197 179.818 177.584 0.062 0.000 1.181 83 A CA 1.731 53.736 52.037 -0.054 0.000 0.623 83 A CB -0.494 18.450 19.000 -0.093 0.000 0.818 83 A HN 0.508 nan 8.150 nan 0.000 0.443 84 L N -0.886 120.366 121.223 0.049 0.000 2.093 84 L HA -0.139 4.233 4.340 0.053 0.000 0.208 84 L C 2.713 179.631 176.870 0.081 0.000 1.085 84 L CA 1.429 56.306 54.840 0.062 0.000 0.755 84 L CB -0.525 41.560 42.059 0.044 0.000 0.904 84 L HN 0.470 nan 8.230 nan 0.000 0.435 85 E N 0.379 120.633 120.200 0.090 0.000 2.072 85 E HA -0.246 4.136 4.350 0.053 0.000 0.191 85 E C 2.149 178.852 176.600 0.171 0.000 0.985 85 E CA 1.197 57.665 56.400 0.113 0.000 0.801 85 E CB -0.086 29.683 29.700 0.115 0.000 0.750 85 E HN 0.376 nan 8.360 nan 0.000 0.452 86 F N 1.418 121.379 119.950 0.018 0.000 2.095 86 F HA -0.227 4.333 4.527 0.055 0.000 0.298 86 F C 2.198 178.037 175.800 0.065 0.000 1.104 86 F CA 1.408 59.440 58.000 0.053 0.000 1.232 86 F CB -0.260 38.696 39.000 -0.073 0.000 0.987 86 F HN -0.025 nan 8.300 nan 0.000 0.475 87 L N -0.049 121.277 121.223 0.172 0.000 2.046 87 L HA -0.233 4.139 4.340 0.053 0.000 0.208 87 L C 2.184 179.007 176.870 -0.078 0.000 1.077 87 L CA 1.864 56.722 54.840 0.030 0.000 0.747 87 L CB -0.882 41.215 42.059 0.064 0.000 0.896 87 L HN 0.181 nan 8.230 nan 0.000 0.432 88 D N 0.027 120.409 120.400 -0.030 0.000 2.123 88 D HA -0.252 4.420 4.640 0.053 0.000 0.196 88 D C 2.253 178.506 176.300 -0.077 0.000 0.992 88 D CA 1.123 55.096 54.000 -0.046 0.000 0.833 88 D CB 0.107 40.905 40.800 -0.005 0.000 0.954 88 D HN -0.026 nan 8.370 nan 0.000 0.455 89 R N 0.531 120.985 120.500 -0.077 0.000 2.091 89 R HA -0.070 4.302 4.340 0.053 0.000 0.238 89 R C 1.451 177.636 176.300 -0.191 0.000 1.136 89 R CA 1.270 57.299 56.100 -0.119 0.000 0.959 89 R CB -0.284 29.964 30.300 -0.088 0.000 0.856 89 R HN 0.105 nan 8.270 nan 0.000 0.437 90 E N 0.592 120.631 120.200 -0.268 0.000 2.485 90 E HA 0.019 4.401 4.350 0.053 0.000 0.194 90 E C -0.090 176.381 176.600 -0.215 0.000 1.098 90 E CA 0.582 56.827 56.400 -0.258 0.000 0.878 90 E CB 0.058 29.579 29.700 -0.298 0.000 0.939 90 E HN 0.296 nan 8.360 nan 0.000 0.503 91 S N 0.004 115.599 115.700 -0.175 0.000 3.473 91 S HA -0.219 4.283 4.470 0.053 0.000 0.339 91 S C 0.446 174.918 174.600 -0.212 0.000 1.148 91 S CA 0.388 58.498 58.200 -0.151 0.000 0.969 91 S CB -1.778 61.356 63.200 -0.110 0.000 0.936 91 S HN 0.331 nan 8.310 nan 0.000 0.530 92 I N 1.196 121.589 120.570 -0.295 0.000 2.352 92 I HA 0.180 4.382 4.170 0.053 0.000 0.290 92 I C 0.396 176.395 176.117 -0.197 0.000 1.036 92 I CA -0.227 60.844 61.300 -0.380 0.000 1.336 92 I CB 0.724 38.425 38.000 -0.499 0.000 1.407 92 I HN -0.050 nan 8.210 nan 0.000 0.497 93 K N 7.139 127.447 120.400 -0.153 0.000 2.316 93 K HA 0.472 4.824 4.320 0.053 0.000 0.289 93 K C -0.755 175.809 176.600 -0.060 0.000 1.070 93 K CA 0.043 56.279 56.287 -0.084 0.000 0.928 93 K CB 0.566 33.030 32.500 -0.060 0.000 1.039 93 K HN 0.468 nan 8.250 nan 0.000 0.480 94 L N 2.650 123.852 121.223 -0.034 0.000 2.331 94 L HA 0.571 4.943 4.340 0.053 0.000 0.275 94 L C -0.603 176.276 176.870 0.014 0.000 1.022 94 L CA -1.222 53.615 54.840 -0.005 0.000 0.812 94 L CB 1.777 43.839 42.059 0.005 0.000 1.257 94 L HN 0.290 nan 8.230 nan 0.000 0.435 95 V N 1.825 121.760 119.914 0.035 0.000 2.680 95 V HA 0.278 4.430 4.120 0.053 0.000 0.309 95 V C 0.592 176.717 176.094 0.051 0.000 1.052 95 V CA 0.180 62.506 62.300 0.043 0.000 0.908 95 V CB 1.862 33.717 31.823 0.053 0.000 1.001 95 V HN 0.925 nan 8.190 nan 0.000 0.431 96 S N 4.028 119.754 115.700 0.044 0.000 3.445 96 S HA -0.221 4.281 4.470 0.053 0.000 0.319 96 S C -0.385 174.243 174.600 0.047 0.000 1.209 96 S CA 1.427 59.654 58.200 0.045 0.000 0.934 96 S CB -1.054 62.178 63.200 0.053 0.000 0.999 96 S HN 0.896 nan 8.310 nan 0.000 0.582 97 I N 2.445 123.041 120.570 0.044 0.000 2.406 97 I HA 0.617 4.819 4.170 0.053 0.000 0.290 97 I C -0.443 175.697 176.117 0.037 0.000 0.999 97 I CA -0.555 60.772 61.300 0.045 0.000 1.124 97 I CB 1.567 39.597 38.000 0.050 0.000 1.289 97 I HN 0.329 nan 8.210 nan 0.000 0.441 98 D N 3.595 124.017 120.400 0.036 0.000 2.533 98 D HA 0.363 5.035 4.640 0.053 0.000 0.247 98 D C 0.348 176.668 176.300 0.033 0.000 1.056 98 D CA -0.616 53.404 54.000 0.033 0.000 1.054 98 D CB 1.137 41.955 40.800 0.030 0.000 1.400 98 D HN 0.312 nan 8.370 nan 0.000 0.533 99 S N -0.552 115.167 115.700 0.031 0.000 2.368 99 S HA -0.202 4.300 4.470 0.053 0.000 0.225 99 S C 1.651 176.269 174.600 0.029 0.000 1.030 99 S CA 1.734 59.953 58.200 0.031 0.000 0.999 99 S CB -0.481 62.739 63.200 0.032 0.000 0.844 99 S HN 0.723 nan 8.310 nan 0.000 0.459 100 K N 1.808 122.224 120.400 0.028 0.000 2.211 100 K HA 0.092 4.444 4.320 0.053 0.000 0.203 100 K C 2.124 178.739 176.600 0.025 0.000 1.050 100 K CA 1.157 57.459 56.287 0.025 0.000 0.945 100 K CB -0.394 32.120 32.500 0.023 0.000 0.732 100 K HN 0.252 nan 8.250 nan 0.000 0.451 101 A N 2.058 124.896 122.820 0.029 0.000 1.908 101 A HA -0.123 4.229 4.320 0.053 0.000 0.218 101 A C 2.163 179.767 177.584 0.033 0.000 1.181 101 A CA 1.476 53.532 52.037 0.032 0.000 0.627 101 A CB -0.398 18.624 19.000 0.038 0.000 0.818 101 A HN 0.304 nan 8.150 nan 0.000 0.445 102 I N -0.409 120.181 120.570 0.033 0.000 2.277 102 I HA -0.107 4.095 4.170 0.053 0.000 0.243 102 I C 2.510 178.642 176.117 0.025 0.000 1.094 102 I CA 0.909 62.228 61.300 0.033 0.000 1.393 102 I CB -1.580 36.438 38.000 0.031 0.000 1.078 102 I HN 0.120 nan 8.210 nan 0.000 0.417 103 V N 1.347 121.274 119.914 0.023 0.000 2.392 103 V HA -0.244 3.908 4.120 0.053 0.000 0.249 103 V C 1.578 177.681 176.094 0.016 0.000 1.059 103 V CA 1.868 64.179 62.300 0.018 0.000 1.051 103 V CB -0.639 31.196 31.823 0.020 0.000 0.658 103 V HN 0.349 nan 8.190 nan 0.000 0.455 104 D N -0.436 119.974 120.400 0.017 0.000 2.340 104 D HA 0.242 4.914 4.640 0.053 0.000 0.217 104 D C 1.545 177.853 176.300 0.013 0.000 1.081 104 D CA 0.933 54.941 54.000 0.014 0.000 0.842 104 D CB 0.404 41.212 40.800 0.014 0.000 0.934 104 D HN 0.502 nan 8.370 nan 0.000 0.511 105 G N 2.130 110.940 108.800 0.017 0.000 2.212 105 G HA2 -0.295 3.697 3.960 0.053 0.000 0.255 105 G HA3 -0.295 3.697 3.960 0.053 0.000 0.255 105 G C 0.176 175.086 174.900 0.017 0.000 1.062 105 G CA -0.286 44.824 45.100 0.016 0.000 0.815 105 G HN 0.261 nan 8.290 nan 0.000 0.497 106 N N 0.438 119.152 118.700 0.023 0.000 2.434 106 N HA 0.206 4.978 4.740 0.053 0.000 0.273 106 N C 1.593 177.122 175.510 0.032 0.000 1.210 106 N CA -0.287 52.778 53.050 0.025 0.000 0.992 106 N CB 0.487 38.991 38.487 0.030 0.000 1.355 106 N HN 0.259 nan 8.380 nan 0.000 0.495 107 L N 4.779 126.014 121.223 0.021 0.000 2.042 107 L HA -0.123 4.249 4.340 0.053 0.000 0.210 107 L C 2.251 179.143 176.870 0.037 0.000 1.076 107 L CA 1.818 56.672 54.840 0.022 0.000 0.749 107 L CB -0.597 41.457 42.059 -0.008 0.000 0.893 107 L HN 0.572 nan 8.230 nan 0.000 0.432 108 K N -0.713 119.704 120.400 0.027 0.000 2.020 108 K HA -0.216 4.136 4.320 0.053 0.000 0.212 108 K C 2.073 178.725 176.600 0.087 0.000 1.050 108 K CA 2.151 58.466 56.287 0.047 0.000 0.929 108 K CB -0.285 32.237 32.500 0.038 0.000 0.714 108 K HN 0.414 nan 8.250 nan 0.000 0.443 109 L N 0.560 121.830 121.223 0.078 0.000 2.179 109 L HA -0.082 4.290 4.340 0.053 0.000 0.208 109 L C 2.343 179.277 176.870 0.108 0.000 1.096 109 L CA 0.472 55.367 54.840 0.091 0.000 0.779 109 L CB -0.220 41.881 42.059 0.069 0.000 0.922 109 L HN 0.223 nan 8.230 nan 0.000 0.443 110 I N -0.053 120.578 120.570 0.101 0.000 2.179 110 I HA -0.330 3.872 4.170 0.053 0.000 0.242 110 I C 2.418 178.645 176.117 0.185 0.000 1.088 110 I CA 1.458 62.829 61.300 0.119 0.000 1.357 110 I CB -0.282 37.776 38.000 0.096 0.000 1.051 110 I HN 0.193 nan 8.210 nan 0.000 0.409 111 L N 0.451 121.803 121.223 0.215 0.000 2.042 111 L HA -0.190 4.182 4.340 0.053 0.000 0.210 111 L C 2.702 179.834 176.870 0.436 0.000 1.076 111 L CA 1.692 56.755 54.840 0.371 0.000 0.749 111 L CB -1.312 40.893 42.059 0.242 0.000 0.893 111 L HN 0.359 nan 8.230 nan 0.000 0.432 112 G N 0.199 109.180 108.800 0.302 0.000 2.440 112 G HA2 -0.292 3.700 3.960 0.053 0.000 0.218 112 G HA3 -0.292 3.700 3.960 0.053 0.000 0.218 112 G C 1.576 176.617 174.900 0.236 0.000 1.154 112 G CA 0.917 46.194 45.100 0.296 0.000 0.767 112 G HN 0.244 nan 8.290 nan 0.000 0.552 113 L N 0.842 122.164 121.223 0.166 0.000 2.017 113 L HA 0.005 4.377 4.340 0.053 0.000 0.208 113 L C 2.888 179.796 176.870 0.064 0.000 1.073 113 L CA 1.532 56.432 54.840 0.102 0.000 0.745 113 L CB -0.588 41.525 42.059 0.090 0.000 0.894 113 L HN 0.078 nan 8.230 nan 0.000 0.432 114 V N -0.843 119.120 119.914 0.081 0.000 2.343 114 V HA -0.315 3.837 4.120 0.053 0.000 0.247 114 V C 2.231 178.112 176.094 -0.355 0.000 1.051 114 V CA 2.091 64.355 62.300 -0.060 0.000 1.036 114 V CB -1.085 30.755 31.823 0.028 0.000 0.654 114 V HN 0.738 nan 8.190 nan 0.000 0.451 115 W N 1.156 122.167 121.300 -0.481 0.000 2.338 115 W HA -0.264 4.428 4.660 0.053 0.000 0.304 115 W C 2.300 178.625 176.519 -0.323 0.000 1.212 115 W CA 2.071 59.110 57.345 -0.510 0.000 1.264 115 W CB -0.302 29.139 29.460 -0.032 0.000 1.142 115 W HN 0.302 nan 8.180 nan 0.000 0.512 116 T N 2.161 116.566 114.554 -0.248 0.000 2.720 116 T HA -0.239 4.143 4.350 0.053 0.000 0.268 116 T C 1.895 176.423 174.700 -0.287 0.000 1.037 116 T CA 1.984 63.912 62.100 -0.287 0.000 1.144 116 T CB -0.704 68.104 68.868 -0.100 0.000 0.864 116 T HN 0.172 nan 8.240 nan 0.000 0.444 117 L N 0.008 121.121 121.223 -0.184 0.000 2.056 117 L HA -0.025 4.347 4.340 0.053 0.000 0.207 117 L C 2.495 179.287 176.870 -0.130 0.000 1.078 117 L CA 1.198 56.054 54.840 0.027 0.000 0.749 117 L CB -0.634 41.533 42.059 0.179 0.000 0.901 117 L HN 0.258 nan 8.230 nan 0.000 0.433 118 I N -0.497 119.658 120.570 -0.691 0.000 2.142 118 I HA -0.321 3.881 4.170 0.053 0.000 0.240 118 I C 2.520 178.228 176.117 -0.681 0.000 1.078 118 I CA 1.079 61.806 61.300 -0.956 0.000 1.343 118 I CB -0.292 36.935 38.000 -1.288 0.000 1.046 118 I HN 0.174 nan 8.210 nan 0.000 0.405 119 L N 0.477 121.099 121.223 -1.001 0.000 2.013 119 L HA -0.301 4.072 4.340 0.053 0.000 0.212 119 L C 2.609 179.217 176.870 -0.436 0.000 1.073 119 L CA 2.158 56.489 54.840 -0.849 0.000 0.753 119 L CB -0.862 40.565 42.059 -1.052 0.000 0.890 119 L HN 0.302 nan 8.230 nan 0.000 0.432 120 H N -2.348 116.456 119.070 -0.442 0.000 2.284 120 H HA -0.155 4.434 4.556 0.055 0.000 0.304 120 H C 1.857 176.958 175.328 -0.379 0.000 1.069 120 H CA 2.346 58.139 56.048 -0.424 0.000 1.327 120 H CB -0.229 29.220 29.762 -0.521 0.000 1.387 120 H HN 0.386 nan 8.280 nan 0.000 0.498 121 Y N -0.824 119.404 120.300 -0.121 0.000 2.448 121 Y HA 0.090 4.671 4.550 0.052 0.000 0.289 121 Y C 2.666 178.537 175.900 -0.047 0.000 1.114 121 Y CA 0.997 59.043 58.100 -0.090 0.000 1.235 121 Y CB 0.321 38.827 38.460 0.076 0.000 1.045 121 Y HN 0.189 nan 8.280 nan 0.000 0.554 122 S N -0.856 114.931 115.700 0.145 0.000 2.475 122 S HA 0.136 4.638 4.470 0.053 0.000 0.224 122 S C 1.679 176.340 174.600 0.102 0.000 1.042 122 S CA 0.611 58.925 58.200 0.191 0.000 0.935 122 S CB 0.214 63.597 63.200 0.305 0.000 0.801 122 S HN 0.288 nan 8.310 nan 0.000 0.509 123 I N -0.239 120.304 120.570 -0.045 0.000 3.194 123 I HA 0.116 4.318 4.170 0.053 0.000 0.271 123 I C 2.329 178.361 176.117 -0.142 0.000 1.150 123 I CA 0.488 61.809 61.300 0.036 0.000 1.440 123 I CB -0.155 37.809 38.000 -0.061 0.000 1.276 123 I HN 0.214 nan 8.210 nan 0.000 0.457 124 S N 0.543 116.081 115.700 -0.270 0.000 2.406 124 S HA 0.007 4.509 4.470 0.053 0.000 0.224 124 S C 2.084 176.424 174.600 -0.433 0.000 1.030 124 S CA 0.888 58.899 58.200 -0.315 0.000 0.958 124 S CB 0.083 63.107 63.200 -0.293 0.000 0.811 124 S HN 0.130 nan 8.310 nan 0.000 0.489 125 M N 1.346 120.636 119.600 -0.516 0.000 2.236 125 M HA 0.245 4.757 4.480 0.053 0.000 0.266 125 M C -1.628 174.405 176.300 -0.444 0.000 1.070 125 M CA 0.007 55.011 55.300 -0.493 0.000 1.137 125 M CB -2.377 29.895 32.600 -0.546 0.000 1.378 125 M HN 0.129 nan 8.290 nan 0.000 0.426 126 P HA 0.090 nan 4.420 nan 0.000 0.268 126 P C -0.596 176.258 177.300 -0.744 0.000 1.205 126 P CA -0.104 62.620 63.100 -0.626 0.000 0.771 126 P CB 0.591 31.800 31.700 -0.819 0.000 0.858 127 V N 4.148 123.822 119.914 -0.400 0.000 2.415 127 V HA 0.056 4.208 4.120 0.053 0.000 0.267 127 V C 0.378 176.429 176.094 -0.072 0.000 1.042 127 V CA -0.152 62.006 62.300 -0.238 0.000 1.000 127 V CB -0.769 30.995 31.823 -0.097 0.000 1.015 127 V HN 0.565 nan 8.190 nan 0.000 0.478 128 W N 2.619 123.917 121.300 -0.003 0.000 2.089 128 W HA 0.236 4.928 4.660 0.054 0.000 0.362 128 W C 1.534 178.059 176.519 0.010 0.000 1.362 128 W CA -0.827 56.523 57.345 0.008 0.000 1.460 128 W CB 0.483 29.950 29.460 0.011 0.000 1.204 128 W HN 0.513 nan 8.180 nan 0.000 0.657 129 E N 0.696 121.084 120.200 0.314 0.000 2.110 129 E HA -0.273 4.109 4.350 0.053 0.000 0.225 129 E C 0.500 177.171 176.600 0.117 0.000 1.063 129 E CA 1.755 58.247 56.400 0.154 0.000 0.906 129 E CB -0.306 29.440 29.700 0.076 0.000 0.795 129 E HN 0.272 nan 8.360 nan 0.000 0.479 130 D N 1.538 122.003 120.400 0.109 0.000 2.994 130 D HA 0.067 4.739 4.640 0.053 0.000 0.240 130 D C -0.363 175.983 176.300 0.077 0.000 1.195 130 D CA 0.140 54.186 54.000 0.076 0.000 0.957 130 D CB -0.364 40.470 40.800 0.057 0.000 1.105 130 D HN 0.211 nan 8.370 nan 0.000 0.477 138 K N 0.852 121.258 120.400 0.010 0.000 2.426 138 K HA 0.036 4.388 4.320 0.053 0.000 0.193 138 K C -0.125 176.486 176.600 0.019 0.000 1.028 138 K CA 0.437 56.731 56.287 0.011 0.000 1.047 138 K CB 0.401 32.908 32.500 0.011 0.000 0.821 138 K HN 0.609 nan 8.250 nan 0.000 0.513 139 Q N 1.218 121.034 119.800 0.027 0.000 2.235 139 Q HA 0.295 4.668 4.340 0.053 0.000 0.256 139 Q C -0.432 175.594 176.000 0.043 0.000 0.951 139 Q CA -0.853 54.974 55.803 0.040 0.000 0.890 139 Q CB 1.100 29.870 28.738 0.053 0.000 1.279 139 Q HN 0.125 nan 8.270 nan 0.000 0.444 140 T N -1.238 113.346 114.554 0.051 0.000 2.795 140 T HA 0.085 4.467 4.350 0.053 0.000 0.314 140 T C -1.702 173.036 174.700 0.064 0.000 1.069 140 T CA -1.039 61.091 62.100 0.049 0.000 1.071 140 T CB 0.135 69.042 68.868 0.064 0.000 0.988 140 T HN 0.431 nan 8.240 nan 0.000 0.543 141 P HA -0.105 nan 4.420 nan 0.000 0.216 141 P C 1.560 178.934 177.300 0.123 0.000 1.153 141 P CA 1.278 64.408 63.100 0.051 0.000 0.858 141 P CB 0.035 31.711 31.700 -0.039 0.000 0.789 142 K N -0.070 120.410 120.400 0.132 0.000 2.002 142 K HA -0.210 4.142 4.320 0.053 0.000 0.209 142 K C 2.232 178.989 176.600 0.262 0.000 1.048 142 K CA 1.580 57.994 56.287 0.212 0.000 0.930 142 K CB -0.351 32.292 32.500 0.238 0.000 0.714 142 K HN 0.081 nan 8.250 nan 0.000 0.438 143 Q N -0.051 119.861 119.800 0.186 0.000 2.096 143 Q HA -0.176 4.196 4.340 0.053 0.000 0.204 143 Q C 2.217 178.310 176.000 0.154 0.000 0.982 143 Q CA 1.695 57.588 55.803 0.150 0.000 0.850 143 Q CB -0.049 28.751 28.738 0.103 0.000 0.901 143 Q HN 0.282 nan 8.270 nan 0.000 0.422 144 R N -0.060 120.544 120.500 0.174 0.000 2.092 144 R HA -0.127 4.245 4.340 0.053 0.000 0.231 144 R C 2.235 178.666 176.300 0.219 0.000 1.119 144 R CA 0.880 57.111 56.100 0.218 0.000 0.970 144 R CB -0.270 30.194 30.300 0.273 0.000 0.864 144 R HN 0.161 nan 8.270 nan 0.000 0.440 145 L N 0.994 122.363 121.223 0.243 0.000 2.027 145 L HA -0.098 4.274 4.340 0.053 0.000 0.206 145 L C 1.921 178.917 176.870 0.211 0.000 1.074 145 L CA 1.551 56.487 54.840 0.160 0.000 0.745 145 L CB -0.493 41.677 42.059 0.185 0.000 0.898 145 L HN 0.138 nan 8.230 nan 0.000 0.433 146 L N -0.515 120.918 121.223 0.350 0.000 1.997 146 L HA -0.236 4.136 4.340 0.053 0.000 0.216 146 L C 2.459 179.356 176.870 0.044 0.000 1.074 146 L CA 1.723 56.657 54.840 0.157 0.000 0.763 146 L CB -1.320 40.777 42.059 0.063 0.000 0.890 146 L HN 0.503 nan 8.230 nan 0.000 0.434 147 G N -1.059 107.769 108.800 0.046 0.000 2.422 147 G HA2 -0.280 3.712 3.960 0.053 0.000 0.218 147 G HA3 -0.280 3.712 3.960 0.053 0.000 0.218 147 G C 1.730 176.611 174.900 -0.030 0.000 1.146 147 G CA 0.601 45.706 45.100 0.008 0.000 0.769 147 G HN 0.247 nan 8.290 nan 0.000 0.547 148 R N -0.046 120.415 120.500 -0.065 0.000 2.073 148 R HA -0.041 4.331 4.340 0.053 0.000 0.234 148 R C 2.450 178.656 176.300 -0.156 0.000 1.134 148 R CA 1.182 57.183 56.100 -0.165 0.000 0.952 148 R CB -0.257 29.786 30.300 -0.428 0.000 0.850 148 R HN 0.290 nan 8.270 nan 0.000 0.433 149 I N 1.104 121.604 120.570 -0.117 0.000 2.252 149 I HA -0.218 3.984 4.170 0.053 0.000 0.245 149 I C 2.468 178.545 176.117 -0.067 0.000 1.102 149 I CA 1.131 62.385 61.300 -0.077 0.000 1.385 149 I CB -1.256 36.770 38.000 0.044 0.000 1.064 149 I HN 0.238 nan 8.210 nan 0.000 0.414 150 Q N 1.820 121.582 119.800 -0.063 0.000 2.112 150 Q HA -0.227 4.145 4.340 0.053 0.000 0.206 150 Q C 1.848 177.781 176.000 -0.112 0.000 0.987 150 Q CA 1.953 57.701 55.803 -0.091 0.000 0.858 150 Q CB -0.281 28.409 28.738 -0.080 0.000 0.905 150 Q HN 0.403 nan 8.270 nan 0.000 0.420 151 N N -0.156 118.486 118.700 -0.096 0.000 2.244 151 N HA -0.095 4.677 4.740 0.053 0.000 0.183 151 N C 1.271 176.714 175.510 -0.112 0.000 1.016 151 N CA 1.147 54.137 53.050 -0.100 0.000 0.866 151 N CB -0.063 38.383 38.487 -0.069 0.000 0.980 151 N HN 0.362 nan 8.380 nan 0.000 0.430 152 K N 0.527 120.862 120.400 -0.109 0.000 2.155 152 K HA 0.053 4.405 4.320 0.053 0.000 0.203 152 K C 0.787 177.312 176.600 -0.125 0.000 1.052 152 K CA 0.703 56.928 56.287 -0.102 0.000 0.948 152 K CB 0.133 32.571 32.500 -0.103 0.000 0.728 152 K HN 0.312 nan 8.250 nan 0.000 0.448 153 I N -1.528 118.950 120.570 -0.154 0.000 2.778 153 I HA 0.250 4.452 4.170 0.053 0.000 0.285 153 I C -2.326 173.656 176.117 -0.224 0.000 1.236 153 I CA -2.084 59.109 61.300 -0.178 0.000 1.089 153 I CB 1.231 39.102 38.000 -0.215 0.000 1.601 153 I HN -0.226 nan 8.210 nan 0.000 0.573 154 P HA -0.117 nan 4.420 nan 0.000 0.226 154 P C 0.623 177.657 177.300 -0.443 0.000 1.153 154 P CA 1.244 64.074 63.100 -0.450 0.000 0.777 154 P CB -0.068 31.275 31.700 -0.596 0.000 0.794 155 Y N -0.658 119.640 120.300 -0.005 0.000 2.466 155 Y HA 0.280 4.862 4.550 0.054 0.000 0.272 155 Y C 1.337 177.239 175.900 0.004 0.000 1.169 155 Y CA -0.159 57.951 58.100 0.017 0.000 1.285 155 Y CB -0.305 38.195 38.460 0.067 0.000 1.078 155 Y HN -0.155 nan 8.280 nan 0.000 0.523 156 L N 2.713 123.959 121.223 0.039 0.000 2.346 156 L HA 0.450 4.822 4.340 0.053 0.000 0.276 156 L C -2.530 174.278 176.870 -0.104 0.000 1.006 156 L CA -2.308 52.511 54.840 -0.035 0.000 0.817 156 L CB 2.201 44.193 42.059 -0.112 0.000 1.272 156 L HN -0.222 nan 8.230 nan 0.000 0.421 157 P HA 0.149 nan 4.420 nan 0.000 0.274 157 P C -0.829 176.362 177.300 -0.183 0.000 1.291 157 P CA -0.109 62.920 63.100 -0.118 0.000 0.815 157 P CB 0.314 31.962 31.700 -0.087 0.000 0.897 158 I N 4.775 125.232 120.570 -0.188 0.000 2.337 158 I HA 0.146 4.348 4.170 0.053 0.000 0.285 158 I C 1.375 177.374 176.117 -0.195 0.000 1.041 158 I CA -0.017 61.142 61.300 -0.235 0.000 1.199 158 I CB 0.525 38.408 38.000 -0.195 0.000 1.370 158 I HN 0.332 nan 8.210 nan 0.000 0.470 159 T N 1.472 115.903 114.554 -0.204 0.000 3.016 159 T HA 0.223 4.605 4.350 0.053 0.000 0.271 159 T C 0.295 174.885 174.700 -0.184 0.000 0.968 159 T CA -0.250 61.754 62.100 -0.160 0.000 0.891 159 T CB 0.080 68.886 68.868 -0.103 0.000 1.149 159 T HN 0.522 nan 8.240 nan 0.000 0.524 160 N N -0.210 118.345 118.700 -0.241 0.000 2.853 160 N HA 0.517 5.289 4.740 0.053 0.000 0.258 160 N C -1.318 174.069 175.510 -0.205 0.000 1.444 160 N CA -1.239 51.700 53.050 -0.186 0.000 0.837 160 N CB 0.237 38.711 38.487 -0.022 0.000 1.489 160 N HN -0.038 nan 8.380 nan 0.000 0.529 161 F N -0.376 119.746 119.950 0.286 0.000 2.908 161 F HA 0.413 4.973 4.527 0.055 0.000 0.328 161 F C 0.351 176.321 175.800 0.284 0.000 1.211 161 F CA -0.462 57.730 58.000 0.319 0.000 1.291 161 F CB -0.501 38.582 39.000 0.139 0.000 0.962 161 F HN 0.624 nan 8.300 nan 0.000 0.505 162 N N -1.527 117.428 118.700 0.425 0.000 3.342 162 N HA -0.013 4.759 4.740 0.053 0.000 0.211 162 N C 1.420 177.090 175.510 0.266 0.000 1.380 162 N CA -0.144 53.087 53.050 0.302 0.000 1.192 162 N CB -0.304 38.278 38.487 0.158 0.000 1.060 162 N HN -0.085 nan 8.380 nan 0.000 0.743 163 Q N 0.724 120.599 119.800 0.125 0.000 2.170 163 Q HA 0.026 4.398 4.340 0.053 0.000 0.203 163 Q C 0.901 176.884 176.000 -0.029 0.000 0.976 163 Q CA 1.389 57.221 55.803 0.048 0.000 0.858 163 Q CB -0.551 28.192 28.738 0.008 0.000 0.907 163 Q HN 0.517 nan 8.270 nan 0.000 0.433 164 N N -1.063 117.550 118.700 -0.145 0.000 2.348 164 N HA -0.181 4.591 4.740 0.053 0.000 0.185 164 N C 0.623 175.745 175.510 -0.648 0.000 1.019 164 N CA 1.048 53.817 53.050 -0.468 0.000 0.880 164 N CB -0.063 37.975 38.487 -0.748 0.000 0.965 164 N HN 0.336 nan 8.380 nan 0.000 0.437 165 W N 0.345 121.661 121.300 0.028 0.000 3.127 165 W HA 0.249 4.942 4.660 0.055 0.000 0.344 165 W C 2.014 178.574 176.519 0.069 0.000 1.151 165 W CA -0.613 56.766 57.345 0.056 0.000 1.765 165 W CB 0.145 29.658 29.460 0.088 0.000 1.085 165 W HN 0.038 nan 8.180 nan 0.000 0.596 166 Q N 1.288 121.193 119.800 0.174 0.000 2.167 166 Q HA -0.196 4.176 4.340 0.053 0.000 0.202 166 Q C 1.530 177.600 176.000 0.116 0.000 0.970 166 Q CA 1.890 57.775 55.803 0.137 0.000 0.855 166 Q CB 0.019 28.806 28.738 0.082 0.000 0.911 166 Q HN 0.275 nan 8.270 nan 0.000 0.438 167 D N -2.330 118.133 120.400 0.106 0.000 2.339 167 D HA 0.074 4.746 4.640 0.053 0.000 0.217 167 D C 1.079 177.485 176.300 0.176 0.000 1.050 167 D CA 0.835 54.905 54.000 0.117 0.000 0.856 167 D CB 0.177 41.035 40.800 0.096 0.000 0.922 167 D HN 0.347 nan 8.370 nan 0.000 0.518 168 G N 0.627 109.555 108.800 0.213 0.000 2.205 168 G HA2 -0.397 3.595 3.960 0.053 0.000 0.261 168 G HA3 -0.397 3.595 3.960 0.053 0.000 0.261 168 G C 1.171 176.313 174.900 0.403 0.000 0.980 168 G CA 0.555 45.827 45.100 0.287 0.000 0.632 168 G HN 0.460 nan 8.290 nan 0.000 0.533 169 K N 0.253 120.857 120.400 0.340 0.000 2.186 169 K HA 0.445 4.797 4.320 0.053 0.000 0.202 169 K C 2.907 179.561 176.600 0.091 0.000 1.052 169 K CA 0.896 57.403 56.287 0.366 0.000 0.965 169 K CB -0.101 32.621 32.500 0.370 0.000 0.746 169 K HN 0.444 nan 8.250 nan 0.000 0.457 170 A N 1.533 124.336 122.820 -0.028 0.000 1.972 170 A HA -0.110 4.242 4.320 0.053 0.000 0.219 170 A C 2.059 179.639 177.584 -0.006 0.000 1.169 170 A CA 1.124 53.007 52.037 -0.257 0.000 0.635 170 A CB -0.571 18.041 19.000 -0.645 0.000 0.810 170 A HN 0.135 nan 8.150 nan 0.000 0.446 171 L N -0.764 120.635 121.223 0.293 0.000 2.017 171 L HA -0.140 4.232 4.340 0.053 0.000 0.208 171 L C 2.864 179.838 176.870 0.172 0.000 1.073 171 L CA 1.193 56.235 54.840 0.336 0.000 0.745 171 L CB -0.858 41.449 42.059 0.413 0.000 0.894 171 L HN 0.476 nan 8.230 nan 0.000 0.432 172 G N -0.482 108.412 108.800 0.157 0.000 2.440 172 G HA2 -0.270 3.722 3.960 0.053 0.000 0.218 172 G HA3 -0.270 3.722 3.960 0.053 0.000 0.218 172 G C 1.770 176.350 174.900 -0.533 0.000 1.154 172 G CA 0.870 45.918 45.100 -0.087 0.000 0.767 172 G HN 0.474 nan 8.290 nan 0.000 0.552 173 A N 0.446 122.614 122.820 -1.087 0.000 1.883 173 A HA 0.016 4.368 4.320 0.053 0.000 0.217 173 A C 2.385 179.583 177.584 -0.644 0.000 1.186 173 A CA 1.800 52.856 52.037 -1.635 0.000 0.624 173 A CB -0.531 17.314 19.000 -1.925 0.000 0.822 173 A HN 0.469 nan 8.150 nan 0.000 0.444 174 L N -0.092 120.912 121.223 -0.366 0.000 2.017 174 L HA -0.107 4.265 4.340 0.053 0.000 0.208 174 L C 2.409 179.234 176.870 -0.073 0.000 1.073 174 L CA 1.981 56.693 54.840 -0.213 0.000 0.745 174 L CB -0.511 41.399 42.059 -0.249 0.000 0.894 174 L HN 0.159 nan 8.230 nan 0.000 0.432 175 V N -0.244 119.698 119.914 0.047 0.000 2.295 175 V HA -0.311 3.841 4.120 0.053 0.000 0.246 175 V C 2.302 178.482 176.094 0.143 0.000 1.049 175 V CA 2.087 64.525 62.300 0.230 0.000 1.024 175 V CB -0.789 31.222 31.823 0.314 0.000 0.648 175 V HN 0.525 nan 8.190 nan 0.000 0.447 176 D N -0.495 119.940 120.400 0.057 0.000 2.144 176 D HA -0.174 4.498 4.640 0.053 0.000 0.199 176 D C 2.378 178.717 176.300 0.065 0.000 0.984 176 D CA 1.404 55.451 54.000 0.079 0.000 0.834 176 D CB -0.115 40.751 40.800 0.110 0.000 0.955 176 D HN 0.314 nan 8.370 nan 0.000 0.465 177 S N -1.286 114.419 115.700 0.008 0.000 2.374 177 S HA -0.203 4.299 4.470 0.053 0.000 0.227 177 S C 2.119 176.748 174.600 0.048 0.000 1.037 177 S CA 1.468 59.679 58.200 0.019 0.000 1.024 177 S CB -0.637 62.539 63.200 -0.040 0.000 0.861 177 S HN 0.507 nan 8.310 nan 0.000 0.456 178 C N 0.883 120.228 119.300 0.076 0.000 2.450 178 C HA 0.500 4.992 4.460 0.053 0.000 0.279 178 C C 1.379 176.424 174.990 0.092 0.000 1.335 178 C CA 0.204 59.283 59.018 0.102 0.000 1.749 178 C CB -1.137 26.708 27.740 0.175 0.000 1.963 178 C HN 0.679 nan 8.230 nan 0.000 0.501 179 A N 0.213 123.090 122.820 0.096 0.000 2.872 179 A HA 0.542 4.894 4.320 0.053 0.000 0.305 179 A C -2.986 174.644 177.584 0.076 0.000 1.171 179 A CA -0.718 51.366 52.037 0.078 0.000 0.782 179 A CB 0.175 19.225 19.000 0.083 0.000 1.329 179 A HN 0.145 nan 8.150 nan 0.000 0.432 180 P HA 0.285 nan 4.420 nan 0.000 0.261 180 P C 1.241 178.576 177.300 0.058 0.000 1.183 180 P CA 2.339 65.483 63.100 0.073 0.000 0.761 180 P CB 0.767 32.507 31.700 0.065 0.000 0.785 181 G N 2.185 111.029 108.800 0.073 0.000 2.218 181 G HA2 -0.244 3.748 3.960 0.053 0.000 0.216 181 G HA3 -0.244 3.748 3.960 0.053 0.000 0.216 181 G C 0.839 175.787 174.900 0.080 0.000 0.994 181 G CA 0.018 45.153 45.100 0.059 0.000 0.637 181 G HN 0.459 nan 8.290 nan 0.000 0.505 182 L N -0.285 121.004 121.223 0.110 0.000 2.072 182 L HA 0.105 4.477 4.340 0.053 0.000 0.205 182 L C 1.314 178.325 176.870 0.235 0.000 1.079 182 L CA 1.660 56.602 54.840 0.169 0.000 0.752 182 L CB -0.049 42.136 42.059 0.211 0.000 0.906 182 L HN 0.441 nan 8.230 nan 0.000 0.436 183 C N -0.350 119.085 119.300 0.226 0.000 3.359 183 C HA 0.240 4.732 4.460 0.053 0.000 0.194 183 C C -1.018 174.090 174.990 0.196 0.000 1.659 183 C CA -0.896 58.283 59.018 0.268 0.000 1.338 183 C CB 0.028 27.923 27.740 0.258 0.000 2.109 183 C HN 0.230 nan 8.230 nan 0.000 0.518 184 P HA -0.117 nan 4.420 nan 0.000 0.218 184 P C 0.749 178.029 177.300 -0.033 0.000 1.149 184 P CA 1.771 64.929 63.100 0.097 0.000 0.817 184 P CB 0.125 31.866 31.700 0.068 0.000 0.785 185 D N -0.726 119.643 120.400 -0.052 0.000 2.395 185 D HA -0.073 4.599 4.640 0.053 0.000 0.226 185 D C 1.794 177.767 176.300 -0.545 0.000 1.146 185 D CA -0.569 53.317 54.000 -0.190 0.000 0.830 185 D CB -1.295 39.523 40.800 0.030 0.000 0.958 185 D HN 0.369 nan 8.370 nan 0.000 0.501 186 W N 1.276 122.077 121.300 -0.833 0.000 2.325 186 W HA -0.181 4.511 4.660 0.054 0.000 0.299 186 W C 1.201 177.253 176.519 -0.778 0.000 1.215 186 W CA 0.999 57.421 57.345 -1.538 0.000 1.244 186 W CB -0.898 27.897 29.460 -1.108 0.000 1.140 186 W HN 0.137 nan 8.180 nan 0.000 0.523 187 E N 0.864 120.314 120.200 -1.250 0.000 2.268 187 E HA -0.126 4.256 4.350 0.053 0.000 0.195 187 E C 1.934 178.302 176.600 -0.388 0.000 0.995 187 E CA 1.519 57.335 56.400 -0.973 0.000 0.836 187 E CB -0.069 28.848 29.700 -1.305 0.000 0.763 187 E HN 0.135 nan 8.360 nan 0.000 0.491 188 S N 0.107 115.628 115.700 -0.298 0.000 2.558 188 S HA 0.006 4.508 4.470 0.053 0.000 0.217 188 S C -0.259 174.435 174.600 0.156 0.000 0.975 188 S CA -0.270 57.891 58.200 -0.065 0.000 0.912 188 S CB -0.037 63.134 63.200 -0.048 0.000 0.776 188 S HN 0.270 nan 8.310 nan 0.000 0.526 189 W N 3.287 124.596 121.300 0.015 0.000 2.193 189 W HA 0.211 4.903 4.660 0.053 0.000 0.338 189 W C 0.439 176.986 176.519 0.046 0.000 1.310 189 W CA -1.462 55.918 57.345 0.059 0.000 1.243 189 W CB -0.218 29.316 29.460 0.122 0.000 1.165 189 W HN 0.042 nan 8.180 nan 0.000 0.566 190 D N 4.781 125.323 120.400 0.238 0.000 2.358 190 D HA 0.049 4.721 4.640 0.053 0.000 0.258 190 D C -1.058 175.327 176.300 0.141 0.000 1.223 190 D CA -1.767 52.314 54.000 0.135 0.000 0.886 190 D CB 1.129 41.972 40.800 0.072 0.000 1.120 190 D HN 0.022 nan 8.370 nan 0.000 0.482 191 P HA -0.123 nan 4.420 nan 0.000 0.230 191 P C 0.819 178.165 177.300 0.078 0.000 1.158 191 P CA 0.653 63.823 63.100 0.117 0.000 0.769 191 P CB 0.495 32.250 31.700 0.093 0.000 0.807 192 Q N -0.393 119.441 119.800 0.058 0.000 2.444 192 Q HA 0.035 4.407 4.340 0.053 0.000 0.206 192 Q C 0.533 176.549 176.000 0.027 0.000 0.948 192 Q CA 0.823 56.648 55.803 0.036 0.000 0.946 192 Q CB -0.108 28.645 28.738 0.026 0.000 1.027 192 Q HN 0.035 nan 8.270 nan 0.000 0.513 193 K N 0.517 120.936 120.400 0.032 0.000 2.847 193 K HA 0.210 4.562 4.320 0.053 0.000 0.213 193 K C -2.196 174.410 176.600 0.011 0.000 1.174 193 K CA -1.546 54.745 56.287 0.006 0.000 1.095 193 K CB 1.018 33.504 32.500 -0.022 0.000 1.581 193 K HN 0.058 nan 8.250 nan 0.000 0.514 194 P HA -0.092 nan 4.420 nan 0.000 0.217 194 P C 1.413 178.737 177.300 0.039 0.000 1.151 194 P CA 0.637 63.772 63.100 0.057 0.000 0.828 194 P CB 0.329 32.066 31.700 0.062 0.000 0.788 195 V N 1.220 121.143 119.914 0.015 0.000 2.358 195 V HA -0.201 3.951 4.120 0.053 0.000 0.246 195 V C 2.260 178.336 176.094 -0.029 0.000 1.047 195 V CA 2.248 64.551 62.300 0.005 0.000 1.035 195 V CB -1.469 30.356 31.823 0.002 0.000 0.658 195 V HN 0.036 nan 8.190 nan 0.000 0.452 196 D N 0.570 120.933 120.400 -0.061 0.000 2.116 196 D HA -0.160 4.512 4.640 0.053 0.000 0.193 196 D C 2.080 178.244 176.300 -0.225 0.000 0.998 196 D CA 1.465 55.388 54.000 -0.128 0.000 0.836 196 D CB -0.442 40.272 40.800 -0.143 0.000 0.951 196 D HN 0.387 nan 8.370 nan 0.000 0.449 197 N N 0.684 119.251 118.700 -0.221 0.000 2.058 197 N HA -0.104 4.668 4.740 0.053 0.000 0.191 197 N C 1.781 177.249 175.510 -0.070 0.000 1.037 197 N CA 1.474 54.328 53.050 -0.327 0.000 0.848 197 N CB -0.614 37.916 38.487 0.071 0.000 1.021 197 N HN 0.148 nan 8.380 nan 0.000 0.422 198 A N 1.327 124.185 122.820 0.063 0.000 1.908 198 A HA -0.165 4.188 4.320 0.053 0.000 0.218 198 A C 2.275 179.904 177.584 0.074 0.000 1.181 198 A CA 1.568 53.679 52.037 0.123 0.000 0.627 198 A CB -0.583 18.478 19.000 0.101 0.000 0.818 198 A HN 0.281 nan 8.150 nan 0.000 0.445 199 R N -0.414 120.090 120.500 0.006 0.000 2.083 199 R HA -0.229 4.143 4.340 0.053 0.000 0.237 199 R C 2.210 178.518 176.300 0.014 0.000 1.137 199 R CA 2.053 58.151 56.100 -0.003 0.000 0.951 199 R CB -0.282 29.999 30.300 -0.031 0.000 0.851 199 R HN 0.547 nan 8.270 nan 0.000 0.434 200 E N 0.407 120.583 120.200 -0.040 0.000 2.023 200 E HA -0.173 4.209 4.350 0.053 0.000 0.196 200 E C 1.730 178.441 176.600 0.184 0.000 1.003 200 E CA 2.002 58.405 56.400 0.005 0.000 0.809 200 E CB -0.419 29.168 29.700 -0.188 0.000 0.755 200 E HN 0.423 nan 8.360 nan 0.000 0.449 201 A N 0.435 123.434 122.820 0.298 0.000 1.873 201 A HA -0.248 4.104 4.320 0.053 0.000 0.218 201 A C 2.412 180.193 177.584 0.328 0.000 1.193 201 A CA 2.507 54.801 52.037 0.429 0.000 0.629 201 A CB -0.749 18.556 19.000 0.509 0.000 0.826 201 A HN 0.423 nan 8.150 nan 0.000 0.447 202 M N -1.767 117.991 119.600 0.264 0.000 2.229 202 M HA -0.140 4.372 4.480 0.053 0.000 0.264 202 M C 2.384 178.775 176.300 0.152 0.000 1.063 202 M CA 1.675 57.126 55.300 0.250 0.000 1.114 202 M CB -0.178 32.503 32.600 0.134 0.000 1.387 202 M HN 0.497 nan 8.290 nan 0.000 0.420 203 Q N 0.417 120.277 119.800 0.100 0.000 2.079 203 Q HA -0.143 4.229 4.340 0.053 0.000 0.200 203 Q C 2.074 178.085 176.000 0.017 0.000 0.974 203 Q CA 1.552 57.374 55.803 0.032 0.000 0.840 203 Q CB -0.083 28.664 28.738 0.016 0.000 0.898 203 Q HN 0.363 nan 8.270 nan 0.000 0.430 204 Q N -0.389 119.489 119.800 0.131 0.000 2.061 204 Q HA -0.151 4.221 4.340 0.053 0.000 0.204 204 Q C 1.978 178.080 176.000 0.170 0.000 0.984 204 Q CA 1.740 57.676 55.803 0.222 0.000 0.846 204 Q CB -0.598 28.349 28.738 0.349 0.000 0.902 204 Q HN 0.496 nan 8.270 nan 0.000 0.421 205 A N 1.109 124.023 122.820 0.157 0.000 1.930 205 A HA -0.194 4.158 4.320 0.053 0.000 0.217 205 A C 1.954 179.508 177.584 -0.050 0.000 1.175 205 A CA 1.726 53.802 52.037 0.064 0.000 0.627 205 A CB -0.469 18.562 19.000 0.051 0.000 0.815 205 A HN 0.309 nan 8.150 nan 0.000 0.443 206 D N 0.174 120.545 120.400 -0.049 0.000 2.084 206 D HA -0.147 4.525 4.640 0.053 0.000 0.194 206 D C 1.176 177.349 176.300 -0.213 0.000 0.990 206 D CA 1.534 55.471 54.000 -0.105 0.000 0.826 206 D CB -0.268 40.488 40.800 -0.074 0.000 0.971 206 D HN 0.331 nan 8.370 nan 0.000 0.453 207 D N -1.215 118.956 120.400 -0.381 0.000 2.178 207 D HA -0.106 4.566 4.640 0.053 0.000 0.202 207 D C 1.532 177.338 176.300 -0.823 0.000 0.974 207 D CA 0.836 54.343 54.000 -0.822 0.000 0.841 207 D CB -0.268 39.709 40.800 -1.370 0.000 0.953 207 D HN 0.514 nan 8.370 nan 0.000 0.478 208 W N -0.779 120.530 121.300 0.014 0.000 2.782 208 W HA 0.331 5.023 4.660 0.054 0.000 0.268 208 W C 1.497 178.014 176.519 -0.003 0.000 1.043 208 W CA -0.290 57.064 57.345 0.015 0.000 1.387 208 W CB 0.544 30.026 29.460 0.037 0.000 0.904 208 W HN -0.213 nan 8.180 nan 0.000 0.625 209 L N 0.386 121.691 121.223 0.136 0.000 2.766 209 L HA 0.417 4.789 4.340 0.053 0.000 0.242 209 L C 1.572 178.407 176.870 -0.058 0.000 1.136 209 L CA 0.550 55.411 54.840 0.034 0.000 0.933 209 L CB -0.042 42.003 42.059 -0.024 0.000 1.241 209 L HN 0.173 nan 8.230 nan 0.000 0.522 210 G N 1.228 109.991 108.800 -0.063 0.000 2.179 210 G HA2 -0.250 3.742 3.960 0.053 0.000 0.257 210 G HA3 -0.250 3.742 3.960 0.053 0.000 0.257 210 G C 0.124 174.939 174.900 -0.142 0.000 1.010 210 G CA 0.198 45.245 45.100 -0.089 0.000 0.736 210 G HN 0.142 nan 8.290 nan 0.000 0.513 211 V N 2.403 122.195 119.914 -0.204 0.000 2.353 211 V HA 0.383 4.535 4.120 0.053 0.000 0.264 211 V C -1.301 174.735 176.094 -0.097 0.000 1.049 211 V CA -1.516 60.619 62.300 -0.275 0.000 0.896 211 V CB 1.242 32.683 31.823 -0.637 0.000 1.025 211 V HN 0.227 nan 8.190 nan 0.000 0.475 212 P HA 0.170 nan 4.420 nan 0.000 0.275 212 P C -0.495 176.919 177.300 0.189 0.000 1.228 212 P CA -0.349 62.770 63.100 0.032 0.000 0.786 212 P CB 0.581 32.275 31.700 -0.010 0.000 0.927 213 Q N 1.325 121.207 119.800 0.136 0.000 3.184 213 Q HA 0.080 4.452 4.340 0.053 0.000 0.288 213 Q C 1.286 177.339 176.000 0.088 0.000 1.412 213 Q CA -0.297 55.571 55.803 0.108 0.000 0.991 213 Q CB -0.264 28.482 28.738 0.013 0.000 1.688 213 Q HN 0.344 nan 8.270 nan 0.000 0.554 214 V N -1.218 118.818 119.914 0.203 0.000 2.759 214 V HA -0.004 4.148 4.120 0.053 0.000 0.256 214 V C 0.963 177.148 176.094 0.152 0.000 1.080 214 V CA 1.009 63.434 62.300 0.209 0.000 1.101 214 V CB -0.190 31.836 31.823 0.338 0.000 0.698 214 V HN 0.488 nan 8.190 nan 0.000 0.477 215 I N 1.385 121.985 120.570 0.050 0.000 2.562 215 I HA 0.532 4.734 4.170 0.053 0.000 0.301 215 I C 0.506 176.530 176.117 -0.155 0.000 1.003 215 I CA -0.323 60.944 61.300 -0.055 0.000 1.127 215 I CB 2.153 40.107 38.000 -0.077 0.000 1.304 215 I HN 0.382 nan 8.210 nan 0.000 0.446 216 T N 2.611 117.109 114.554 -0.094 0.000 2.902 216 T HA 0.446 4.828 4.350 0.053 0.000 0.280 216 T C -2.078 172.569 174.700 -0.088 0.000 0.992 216 T CA -1.647 60.402 62.100 -0.085 0.000 1.015 216 T CB 1.473 70.318 68.868 -0.038 0.000 1.044 216 T HN 0.351 nan 8.240 nan 0.000 0.520 217 P HA -0.074 nan 4.420 nan 0.000 0.216 217 P C 1.165 178.470 177.300 0.008 0.000 1.150 217 P CA 1.084 64.168 63.100 -0.027 0.000 0.843 217 P CB 0.065 31.758 31.700 -0.013 0.000 0.787 218 E N -0.304 119.903 120.200 0.012 0.000 2.072 218 E HA -0.170 4.212 4.350 0.053 0.000 0.191 218 E C 1.968 178.614 176.600 0.076 0.000 0.985 218 E CA 1.157 57.583 56.400 0.043 0.000 0.801 218 E CB -0.631 29.090 29.700 0.035 0.000 0.750 218 E HN 0.411 nan 8.360 nan 0.000 0.452 219 E N 0.259 120.482 120.200 0.039 0.000 2.047 219 E HA -0.127 4.256 4.350 0.053 0.000 0.191 219 E C 2.161 178.806 176.600 0.075 0.000 0.987 219 E CA 0.762 57.186 56.400 0.040 0.000 0.799 219 E CB -0.121 29.573 29.700 -0.010 0.000 0.752 219 E HN 0.231 nan 8.360 nan 0.000 0.449 220 I N 1.249 121.842 120.570 0.039 0.000 2.394 220 I HA -0.201 4.001 4.170 0.053 0.000 0.251 220 I C 1.939 178.135 176.117 0.132 0.000 1.136 220 I CA 0.885 62.219 61.300 0.057 0.000 1.425 220 I CB 0.151 38.140 38.000 -0.018 0.000 1.079 220 I HN 0.127 nan 8.210 nan 0.000 0.425 221 I N -2.492 118.154 120.570 0.128 0.000 3.793 221 I HA 0.079 4.281 4.170 0.053 0.000 0.315 221 I C 1.261 177.449 176.117 0.119 0.000 1.275 221 I CA 0.245 61.624 61.300 0.132 0.000 1.214 221 I CB -1.040 37.022 38.000 0.103 0.000 1.018 221 I HN 0.043 nan 8.210 nan 0.000 0.439 222 H N 4.673 123.778 119.070 0.059 0.000 2.964 222 H HA 0.090 4.678 4.556 0.054 0.000 0.328 222 H C -1.454 173.910 175.328 0.061 0.000 1.030 222 H CA -1.037 55.042 56.048 0.051 0.000 1.445 222 H CB 1.277 31.065 29.762 0.042 0.000 1.449 222 H HN 0.067 nan 8.280 nan 0.000 0.581 223 P HA -0.122 nan 4.420 nan 0.000 0.221 223 P C 0.263 177.647 177.300 0.140 0.000 1.145 223 P CA 1.155 64.238 63.100 -0.029 0.000 0.795 223 P CB 0.425 32.051 31.700 -0.123 0.000 0.775 224 D N -0.353 120.296 120.400 0.414 0.000 2.427 224 D HA 0.075 4.747 4.640 0.053 0.000 0.224 224 D C 0.318 176.783 176.300 0.275 0.000 1.157 224 D CA -0.291 53.913 54.000 0.340 0.000 0.828 224 D CB 0.683 41.706 40.800 0.372 0.000 0.974 224 D HN 0.016 nan 8.370 nan 0.000 0.498 225 V N 2.661 122.721 119.914 0.243 0.000 2.763 225 V HA -0.030 4.122 4.120 0.053 0.000 0.306 225 V C 0.137 176.285 176.094 0.089 0.000 1.059 225 V CA -0.052 62.341 62.300 0.156 0.000 1.138 225 V CB 0.957 32.870 31.823 0.150 0.000 0.940 225 V HN 0.198 nan 8.190 nan 0.000 0.489 226 D N 4.396 124.830 120.400 0.057 0.000 2.253 226 D HA 0.177 4.849 4.640 0.053 0.000 0.249 226 D C 0.504 176.777 176.300 -0.046 0.000 1.049 226 D CA -0.523 53.422 54.000 -0.092 0.000 0.929 226 D CB 1.568 42.296 40.800 -0.120 0.000 1.176 226 D HN 0.638 nan 8.370 nan 0.000 0.437 227 E N 0.171 120.328 120.200 -0.072 0.000 2.106 227 E HA -0.172 4.210 4.350 0.053 0.000 0.192 227 E C 1.700 178.331 176.600 0.053 0.000 0.984 227 E CA 0.884 57.334 56.400 0.084 0.000 0.806 227 E CB -0.120 29.684 29.700 0.173 0.000 0.750 227 E HN 0.584 nan 8.360 nan 0.000 0.458 228 H N -0.118 118.775 119.070 -0.294 0.000 2.319 228 H HA -0.092 4.495 4.556 0.053 0.000 0.299 228 H C 2.472 177.760 175.328 -0.066 0.000 1.092 228 H CA 0.996 56.730 56.048 -0.523 0.000 1.302 228 H CB 0.113 29.262 29.762 -1.023 0.000 1.373 228 H HN 0.044 nan 8.280 nan 0.000 0.497 229 S N 0.265 116.027 115.700 0.103 0.000 2.359 229 S HA -0.140 4.362 4.470 0.053 0.000 0.224 229 S C 2.489 177.179 174.600 0.150 0.000 1.035 229 S CA 1.190 59.480 58.200 0.149 0.000 1.018 229 S CB -0.284 62.944 63.200 0.047 0.000 0.876 229 S HN 0.136 nan 8.310 nan 0.000 0.448 230 V N 1.933 121.899 119.914 0.087 0.000 2.343 230 V HA -0.186 3.966 4.120 0.053 0.000 0.247 230 V C 2.214 178.297 176.094 -0.018 0.000 1.051 230 V CA 1.696 64.027 62.300 0.053 0.000 1.036 230 V CB -0.654 31.198 31.823 0.049 0.000 0.654 230 V HN 0.460 nan 8.190 nan 0.000 0.451 231 M N -0.361 119.153 119.600 -0.144 0.000 2.117 231 M HA -0.172 4.340 4.480 0.053 0.000 0.262 231 M C 2.296 178.576 176.300 -0.034 0.000 1.065 231 M CA 2.162 57.263 55.300 -0.332 0.000 1.114 231 M CB -0.785 31.610 32.600 -0.341 0.000 1.361 231 M HN 0.368 nan 8.290 nan 0.000 0.408 232 T N -0.297 114.344 114.554 0.146 0.000 2.684 232 T HA -0.235 4.147 4.350 0.053 0.000 0.267 232 T C 1.548 176.380 174.700 0.220 0.000 1.036 232 T CA 1.734 63.934 62.100 0.167 0.000 1.148 232 T CB -0.568 68.440 68.868 0.235 0.000 0.863 232 T HN 0.400 nan 8.240 nan 0.000 0.436 233 Y N 1.662 122.035 120.300 0.122 0.000 2.145 233 Y HA -0.018 4.564 4.550 0.053 0.000 0.286 233 Y C 2.025 178.031 175.900 0.176 0.000 1.145 233 Y CA 1.076 59.260 58.100 0.141 0.000 1.148 233 Y CB -0.558 37.962 38.460 0.100 0.000 0.981 233 Y HN 0.125 nan 8.280 nan 0.000 0.507 234 L N -0.100 121.088 121.223 -0.058 0.000 2.217 234 L HA -0.151 4.221 4.340 0.053 0.000 0.211 234 L C 2.636 179.491 176.870 -0.024 0.000 1.107 234 L CA 1.263 56.017 54.840 -0.143 0.000 0.783 234 L CB -0.821 41.088 42.059 -0.250 0.000 0.919 234 L HN 0.363 nan 8.230 nan 0.000 0.442 235 S N -0.452 115.249 115.700 0.002 0.000 2.440 235 S HA -0.250 4.252 4.470 0.053 0.000 0.238 235 S C 1.699 176.400 174.600 0.168 0.000 1.010 235 S CA 1.019 59.276 58.200 0.094 0.000 0.972 235 S CB -0.354 62.950 63.200 0.173 0.000 0.774 235 S HN 0.554 nan 8.310 nan 0.000 0.501 236 Q N -0.357 119.502 119.800 0.100 0.000 2.432 236 Q HA 0.233 4.605 4.340 0.053 0.000 0.205 236 Q C -0.436 175.532 176.000 -0.054 0.000 0.945 236 Q CA -0.004 55.823 55.803 0.040 0.000 0.924 236 Q CB -0.132 28.557 28.738 -0.083 0.000 1.016 236 Q HN 0.545 nan 8.270 nan 0.000 0.503 237 F N 2.956 122.806 119.950 -0.167 0.000 2.563 237 F HA 0.070 4.629 4.527 0.053 0.000 0.363 237 F C -1.494 174.257 175.800 -0.081 0.000 1.123 237 F CA -2.181 55.727 58.000 -0.153 0.000 1.307 237 F CB 0.126 39.008 39.000 -0.197 0.000 1.115 237 F HN -0.001 nan 8.300 nan 0.000 0.592 238 P HA 0.061 nan 4.420 nan 0.000 0.272 238 P C -0.386 176.969 177.300 0.092 0.000 1.230 238 P CA -0.244 62.897 63.100 0.069 0.000 0.788 238 P CB 1.063 32.788 31.700 0.042 0.000 0.949 239 K N 0.000 120.470 120.400 0.117 0.000 2.780 239 K HA 0.000 4.352 4.320 0.053 0.000 0.191 239 K CA 0.000 56.356 56.287 0.115 0.000 0.838 239 K CB 0.000 32.547 32.500 0.078 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543