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 1g8y_1_I DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.446 177.584 -0.230 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 3 T N -0.738 113.569 114.554 -0.411 0.000 2.901 3 T HA 0.938 5.288 4.350 0.000 0.000 0.293 3 T C -0.835 173.410 174.700 -0.758 0.000 1.084 3 T CA -0.703 61.150 62.100 -0.412 0.000 1.008 3 T CB 1.699 70.463 68.868 -0.174 0.000 1.170 3 T HN 0.859 nan 8.240 nan 0.000 0.509 4 H N -0.133 118.933 119.070 -0.007 0.000 2.996 4 H HA 0.435 4.991 4.556 0.000 0.000 0.368 4 H C -0.750 174.568 175.328 -0.016 0.000 1.185 4 H CA -0.882 55.158 56.048 -0.014 0.000 1.160 4 H CB 2.004 31.756 29.762 -0.016 0.000 1.820 4 H HN 0.582 nan 8.280 nan 0.000 0.547 5 K N 1.771 122.226 120.400 0.092 0.000 2.154 5 K HA 0.315 4.635 4.320 0.000 0.000 0.264 5 K C -2.204 174.421 176.600 0.042 0.000 1.008 5 K CA -1.515 54.797 56.287 0.042 0.000 0.937 5 K CB 0.163 32.674 32.500 0.018 0.000 1.002 5 K HN 0.260 nan 8.250 nan 0.000 0.469 6 P HA 0.012 nan 4.420 nan 0.000 0.267 6 P C -0.413 176.874 177.300 -0.021 0.000 1.200 6 P CA -0.150 62.950 63.100 -0.001 0.000 0.772 6 P CB 0.357 32.053 31.700 -0.007 0.000 0.855 7 I N 2.664 123.210 120.570 -0.041 0.000 2.648 7 I HA -0.022 4.148 4.170 0.000 0.000 0.284 7 I C 1.001 177.069 176.117 -0.082 0.000 1.153 7 I CA 0.167 61.426 61.300 -0.067 0.000 1.426 7 I CB -0.277 37.667 38.000 -0.093 0.000 1.381 7 I HN 0.397 nan 8.210 nan 0.000 0.571 8 N N 7.235 125.883 118.700 -0.087 0.000 2.555 8 N HA 0.078 4.818 4.740 0.000 0.000 0.244 8 N C 1.002 176.416 175.510 -0.161 0.000 1.114 8 N CA -0.300 52.694 53.050 -0.093 0.000 0.963 8 N CB 0.500 38.947 38.487 -0.067 0.000 1.276 8 N HN 0.361 nan 8.380 nan 0.000 0.510 9 I N 2.327 122.770 120.570 -0.212 0.000 2.163 9 I HA -0.280 3.890 4.170 0.000 0.000 0.243 9 I C 1.996 177.794 176.117 -0.531 0.000 1.085 9 I CA 0.747 61.792 61.300 -0.424 0.000 1.347 9 I CB -0.658 37.114 38.000 -0.380 0.000 1.044 9 I HN 0.427 nan 8.210 nan 0.000 0.408 10 L N 0.932 122.019 121.223 -0.227 0.000 2.042 10 L HA -0.215 4.125 4.340 0.000 0.000 0.210 10 L C 2.641 179.502 176.870 -0.015 0.000 1.076 10 L CA 1.866 56.680 54.840 -0.043 0.000 0.749 10 L CB -0.736 41.333 42.059 0.017 0.000 0.893 10 L HN 0.336 nan 8.230 nan 0.000 0.432 11 E N -0.902 119.263 120.200 -0.059 0.000 2.072 11 E HA -0.205 4.145 4.350 0.000 0.000 0.191 11 E C 2.084 178.665 176.600 -0.032 0.000 0.985 11 E CA 1.000 57.383 56.400 -0.029 0.000 0.801 11 E CB -0.101 29.576 29.700 -0.038 0.000 0.750 11 E HN 0.493 nan 8.360 nan 0.000 0.452 12 A N 0.572 123.326 122.820 -0.109 0.000 1.933 12 A HA -0.120 4.200 4.320 0.000 0.000 0.218 12 A C 1.990 179.596 177.584 0.036 0.000 1.175 12 A CA 1.089 53.071 52.037 -0.093 0.000 0.628 12 A CB -0.889 17.993 19.000 -0.196 0.000 0.814 12 A HN 0.427 nan 8.150 nan 0.000 0.444 13 F N -0.288 119.661 119.950 -0.002 0.000 2.128 13 F HA -0.110 4.417 4.527 0.000 0.000 0.295 13 F C 2.904 178.704 175.800 0.001 0.000 1.100 13 F CA 0.489 58.490 58.000 0.001 0.000 1.260 13 F CB -0.120 38.881 39.000 0.001 0.000 1.009 13 F HN 0.319 nan 8.300 nan 0.000 0.476 14 A N 0.135 123.078 122.820 0.204 0.000 1.873 14 A HA 0.209 4.529 4.320 0.000 0.000 0.215 14 A C 1.249 178.875 177.584 0.071 0.000 1.186 14 A CA 1.204 53.307 52.037 0.111 0.000 0.616 14 A CB -0.889 18.160 19.000 0.081 0.000 0.823 14 A HN 0.219 nan 8.150 nan 0.000 0.442 15 A N -1.265 121.588 122.820 0.055 0.000 2.299 15 A HA 0.714 5.035 4.320 0.000 0.000 0.332 15 A C 0.186 177.791 177.584 0.035 0.000 1.131 15 A CA -0.039 52.019 52.037 0.035 0.000 0.844 15 A CB 0.628 19.640 19.000 0.020 0.000 1.251 15 A HN 1.272 nan 8.150 nan 0.000 0.486 16 A N 1.806 124.642 122.820 0.026 0.000 2.320 16 A HA 0.640 4.960 4.320 0.000 0.000 0.287 16 A C -2.256 175.334 177.584 0.010 0.000 1.181 16 A CA -1.188 50.863 52.037 0.024 0.000 0.831 16 A CB -0.710 18.304 19.000 0.023 0.000 1.102 16 A HN 0.618 nan 8.150 nan 0.000 0.513 17 P HA 0.395 nan 4.420 nan 0.000 0.272 17 P C -2.447 174.843 177.300 -0.017 0.000 1.230 17 P CA -0.889 62.201 63.100 -0.016 0.000 0.788 17 P CB -0.332 31.350 31.700 -0.030 0.000 0.949 18 P HA 0.162 nan 4.420 nan 0.000 0.267 18 P C -2.248 175.032 177.300 -0.034 0.000 1.200 18 P CA -0.608 62.476 63.100 -0.026 0.000 0.772 18 P CB -1.003 30.676 31.700 -0.036 0.000 0.855 19 P HA -0.010 nan 4.420 nan 0.000 0.266 19 P C -0.394 176.864 177.300 -0.070 0.000 1.193 19 P CA -0.083 63.011 63.100 -0.010 0.000 0.770 19 P CB 0.230 31.943 31.700 0.022 0.000 0.836 20 L N 2.973 124.127 121.223 -0.115 0.000 2.485 20 L HA 0.050 4.390 4.340 0.000 0.000 0.275 20 L C 0.575 177.219 176.870 -0.377 0.000 1.207 20 L CA 0.522 55.169 54.840 -0.322 0.000 0.855 20 L CB -0.455 41.306 42.059 -0.497 0.000 1.114 20 L HN 0.377 nan 8.230 nan 0.000 0.485 21 D N 2.690 122.851 120.400 -0.399 0.000 2.412 21 D HA 0.170 4.810 4.640 0.000 0.000 0.224 21 D C -1.169 174.911 176.300 -0.365 0.000 1.093 21 D CA -0.160 53.680 54.000 -0.266 0.000 0.850 21 D CB 0.031 40.732 40.800 -0.165 0.000 1.046 21 D HN 0.223 nan 8.370 nan 0.000 0.507 22 Y N 2.783 123.049 120.300 -0.057 0.000 2.326 22 Y HA 0.200 4.750 4.550 -0.000 0.000 0.337 22 Y C 1.273 177.111 175.900 -0.103 0.000 1.023 22 Y CA -0.644 57.409 58.100 -0.078 0.000 1.143 22 Y CB 1.933 40.368 38.460 -0.040 0.000 1.183 22 Y HN 0.249 nan 8.280 nan 0.000 0.485 23 V N 5.023 124.919 119.914 -0.030 0.000 2.649 23 V HA 0.132 4.252 4.120 0.000 0.000 0.248 23 V C 0.148 176.172 176.094 -0.117 0.000 1.054 23 V CA 1.229 63.473 62.300 -0.093 0.000 1.073 23 V CB -0.078 31.652 31.823 -0.155 0.000 0.699 23 V HN 0.649 nan 8.190 nan 0.000 0.463 24 L N -0.614 120.506 121.223 -0.172 0.000 2.409 24 L HA 0.498 4.838 4.340 0.000 0.000 0.255 24 L C -2.647 174.158 176.870 -0.109 0.000 1.027 24 L CA -2.156 52.569 54.840 -0.193 0.000 0.834 24 L CB 2.189 43.998 42.059 -0.417 0.000 1.426 24 L HN -0.130 nan 8.230 nan 0.000 0.411 25 P HA 0.050 nan 4.420 nan 0.000 0.258 25 P C -0.448 176.900 177.300 0.081 0.000 1.187 25 P CA 0.777 63.806 63.100 -0.118 0.000 0.767 25 P CB 0.040 31.431 31.700 -0.516 0.000 0.770 26 N N -0.130 118.558 118.700 -0.019 0.000 2.909 26 N HA -0.219 4.521 4.740 0.000 0.000 0.242 26 N C -0.094 175.684 175.510 0.447 0.000 0.975 26 N CA 0.708 53.892 53.050 0.223 0.000 0.921 26 N CB -1.315 37.352 38.487 0.300 0.000 1.112 26 N HN 0.436 nan 8.380 nan 0.000 0.581 27 M N 1.622 121.292 119.600 0.118 0.000 2.101 27 M HA 0.337 4.817 4.480 0.000 0.000 0.340 27 M C -0.590 175.689 176.300 -0.036 0.000 1.057 27 M CA -0.744 54.386 55.300 -0.284 0.000 0.984 27 M CB 0.962 32.793 32.600 -1.282 0.000 1.560 27 M HN -0.142 nan 8.290 nan 0.000 0.435 28 V N 4.603 124.504 119.914 -0.021 0.000 2.637 28 V HA 0.224 4.344 4.120 0.000 0.000 0.296 28 V C 0.752 176.735 176.094 -0.186 0.000 1.046 28 V CA -0.449 61.726 62.300 -0.208 0.000 1.066 28 V CB 0.738 32.411 31.823 -0.251 0.000 0.968 28 V HN 0.949 nan 8.190 nan 0.000 0.483 29 A N 3.946 126.646 122.820 -0.200 0.000 2.498 29 A HA 0.514 4.834 4.320 0.000 0.000 0.239 29 A C 1.432 178.945 177.584 -0.119 0.000 1.068 29 A CA 0.527 52.475 52.037 -0.148 0.000 0.766 29 A CB -0.319 18.604 19.000 -0.130 0.000 1.003 29 A HN 2.227 nan 8.150 nan 0.000 0.497 30 G N 1.100 109.847 108.800 -0.089 0.000 2.141 30 G HA2 -0.068 3.892 3.960 0.000 0.000 0.231 30 G HA3 -0.068 3.892 3.960 0.000 0.000 0.231 30 G C 0.369 175.249 174.900 -0.034 0.000 0.984 30 G CA 1.011 46.078 45.100 -0.054 0.000 0.660 30 G HN 2.174 nan 8.290 nan 0.000 0.525 31 T N -3.077 111.449 114.554 -0.047 0.000 2.773 31 T HA 0.793 5.143 4.350 0.000 0.000 0.278 31 T C -0.356 174.340 174.700 -0.006 0.000 1.011 31 T CA -0.389 61.704 62.100 -0.011 0.000 1.014 31 T CB 2.745 71.614 68.868 0.001 0.000 1.293 31 T HN 0.850 nan 8.240 nan 0.000 0.554 32 V N 0.420 120.359 119.914 0.042 0.000 2.513 32 V HA 0.809 4.929 4.120 0.000 0.000 0.299 32 V C 0.677 176.820 176.094 0.082 0.000 1.035 32 V CA -0.235 62.109 62.300 0.074 0.000 0.889 32 V CB 1.169 33.080 31.823 0.147 0.000 0.988 32 V HN 1.328 nan 8.190 nan 0.000 0.440 33 G N 2.227 111.042 108.800 0.025 0.000 2.733 33 G HA2 0.870 4.830 3.960 0.000 0.000 0.288 33 G HA3 0.870 4.830 3.960 0.000 0.000 0.288 33 G C -1.298 173.459 174.900 -0.239 0.000 1.373 33 G CA -0.313 44.848 45.100 0.101 0.000 0.895 33 G HN 1.107 nan 8.290 nan 0.000 0.479 34 A N -0.649 122.072 122.820 -0.165 0.000 2.475 34 A HA 0.721 5.041 4.320 0.000 0.000 0.301 34 A C -1.704 175.795 177.584 -0.142 0.000 1.059 34 A CA -0.587 51.089 52.037 -0.601 0.000 0.710 34 A CB 2.028 20.516 19.000 -0.854 0.000 1.288 34 A HN 1.415 nan 8.150 nan 0.000 0.408 35 L N 2.913 124.081 121.223 -0.092 0.000 2.316 35 L HA 0.681 5.021 4.340 0.000 0.000 0.280 35 L C -1.092 175.820 176.870 0.071 0.000 1.006 35 L CA -0.335 54.530 54.840 0.042 0.000 0.836 35 L CB 1.150 43.264 42.059 0.090 0.000 1.221 35 L HN 0.434 nan 8.230 nan 0.000 0.418 36 V N 3.917 123.891 119.914 0.100 0.000 2.630 36 V HA 0.922 5.042 4.120 0.000 0.000 0.305 36 V C 0.026 176.215 176.094 0.159 0.000 1.046 36 V CA -0.289 62.106 62.300 0.158 0.000 0.934 36 V CB 1.651 33.580 31.823 0.176 0.000 1.003 36 V HN 0.910 nan 8.190 nan 0.000 0.451 37 S N 4.189 119.973 115.700 0.140 0.000 2.622 37 S HA 0.463 4.933 4.470 0.000 0.000 0.275 37 S C -3.283 171.388 174.600 0.119 0.000 1.112 37 S CA -0.765 57.515 58.200 0.134 0.000 0.837 37 S CB 2.259 65.542 63.200 0.139 0.000 1.082 37 S HN 0.437 nan 8.310 nan 0.000 0.456 38 P HA 0.462 nan 4.420 nan 0.000 0.281 38 P C 0.648 177.979 177.300 0.052 0.000 1.252 38 P CA 1.327 64.463 63.100 0.059 0.000 0.778 38 P CB 0.599 32.326 31.700 0.045 0.000 0.895 39 G N 3.251 112.045 108.800 -0.010 0.000 2.681 39 G HA2 -0.183 3.777 3.960 0.000 0.000 0.320 39 G HA3 -0.183 3.777 3.960 0.000 0.000 0.320 39 G C 0.752 175.660 174.900 0.014 0.000 1.339 39 G CA -0.219 44.819 45.100 -0.104 0.000 0.916 39 G HN 0.709 nan 8.290 nan 0.000 0.559 40 G N -0.707 108.084 108.800 -0.016 0.000 3.530 40 G HA2 0.593 4.553 3.960 0.000 0.000 0.269 40 G HA3 0.593 4.553 3.960 0.000 0.000 0.269 40 G C 0.746 175.677 174.900 0.052 0.000 1.314 40 G CA 1.038 46.186 45.100 0.079 0.000 1.441 40 G HN 1.782 nan 8.290 nan 0.000 0.595 41 A N 0.156 123.006 122.820 0.050 0.000 3.135 41 A HA 0.606 4.926 4.320 0.000 0.000 0.253 41 A C 1.578 179.190 177.584 0.047 0.000 1.638 41 A CA 0.594 52.655 52.037 0.039 0.000 1.295 41 A CB -0.653 18.370 19.000 0.038 0.000 1.106 41 A HN 1.385 nan 8.150 nan 0.000 0.648 42 G N -0.116 108.706 108.800 0.038 0.000 3.131 42 G HA2 -0.251 3.710 3.960 0.000 0.000 0.198 42 G HA3 -0.251 3.710 3.960 0.000 0.000 0.198 42 G C 1.252 176.149 174.900 -0.004 0.000 1.435 42 G CA 0.178 45.286 45.100 0.013 0.000 1.016 42 G HN 0.419 nan 8.290 nan 0.000 0.499 43 K N 0.758 121.174 120.400 0.028 0.000 2.054 43 K HA -0.299 4.021 4.320 0.000 0.000 0.227 43 K C 2.591 179.192 176.600 0.001 0.000 1.019 43 K CA 2.594 58.896 56.287 0.025 0.000 0.978 43 K CB -0.772 31.776 32.500 0.081 0.000 0.782 43 K HN 0.396 nan 8.250 nan 0.000 0.454 44 S N 0.626 116.357 115.700 0.052 0.000 2.372 44 S HA -0.239 4.231 4.470 0.000 0.000 0.227 44 S C 1.844 176.421 174.600 -0.039 0.000 1.044 44 S CA 1.953 60.196 58.200 0.072 0.000 1.050 44 S CB -0.277 63.006 63.200 0.138 0.000 0.901 44 S HN 0.293 nan 8.310 nan 0.000 0.447 45 M N 1.543 121.107 119.600 -0.059 0.000 2.099 45 M HA 0.021 4.501 4.480 0.000 0.000 0.262 45 M C 1.890 178.063 176.300 -0.212 0.000 1.067 45 M CA 1.298 56.525 55.300 -0.121 0.000 1.124 45 M CB -0.818 31.721 32.600 -0.101 0.000 1.353 45 M HN 0.293 nan 8.290 nan 0.000 0.410 46 L N 0.681 121.763 121.223 -0.235 0.000 2.012 46 L HA -0.056 4.284 4.340 0.000 0.000 0.210 46 L C 2.303 178.984 176.870 -0.316 0.000 1.073 46 L CA 2.441 57.072 54.840 -0.349 0.000 0.748 46 L CB -1.481 40.344 42.059 -0.389 0.000 0.891 46 L HN 0.366 nan 8.230 nan 0.000 0.431 47 A N -0.593 122.083 122.820 -0.238 0.000 1.902 47 A HA -0.206 4.114 4.320 0.000 0.000 0.217 47 A C 2.263 179.627 177.584 -0.367 0.000 1.181 47 A CA 1.905 53.801 52.037 -0.236 0.000 0.623 47 A CB -1.102 17.820 19.000 -0.130 0.000 0.818 47 A HN 0.518 nan 8.150 nan 0.000 0.443 48 L N -0.191 120.767 121.223 -0.441 0.000 2.079 48 L HA -0.207 4.133 4.340 0.000 0.000 0.210 48 L C 2.392 179.072 176.870 -0.318 0.000 1.081 48 L CA 2.300 56.843 54.840 -0.496 0.000 0.752 48 L CB -0.646 41.193 42.059 -0.368 0.000 0.896 48 L HN 0.513 nan 8.230 nan 0.000 0.433 49 Q N -1.419 118.211 119.800 -0.284 0.000 2.083 49 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 49 Q C 2.107 177.973 176.000 -0.224 0.000 0.969 49 Q CA 1.048 56.700 55.803 -0.251 0.000 0.838 49 Q CB -0.133 28.425 28.738 -0.299 0.000 0.900 49 Q HN 0.360 nan 8.270 nan 0.000 0.436 50 L N 0.457 121.535 121.223 -0.241 0.000 2.046 50 L HA -0.140 4.200 4.340 0.000 0.000 0.208 50 L C 2.271 179.048 176.870 -0.154 0.000 1.077 50 L CA 1.902 56.631 54.840 -0.185 0.000 0.747 50 L CB -1.419 40.532 42.059 -0.179 0.000 0.896 50 L HN 0.153 nan 8.230 nan 0.000 0.432 51 A N -0.682 122.026 122.820 -0.186 0.000 1.858 51 A HA -0.162 4.158 4.320 0.000 0.000 0.216 51 A C 2.479 179.992 177.584 -0.117 0.000 1.190 51 A CA 1.955 53.900 52.037 -0.153 0.000 0.617 51 A CB -0.927 17.945 19.000 -0.213 0.000 0.827 51 A HN 0.401 nan 8.150 nan 0.000 0.443 52 A N -0.933 121.807 122.820 -0.133 0.000 1.940 52 A HA -0.231 4.089 4.320 0.000 0.000 0.219 52 A C 2.207 179.745 177.584 -0.076 0.000 1.176 52 A CA 1.880 53.861 52.037 -0.095 0.000 0.631 52 A CB -0.580 18.359 19.000 -0.103 0.000 0.814 52 A HN 0.702 nan 8.150 nan 0.000 0.446 53 Q N -0.276 119.472 119.800 -0.087 0.000 1.993 53 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 53 Q C 1.982 177.953 176.000 -0.048 0.000 0.984 53 Q CA 1.873 57.638 55.803 -0.063 0.000 0.837 53 Q CB -0.261 28.437 28.738 -0.067 0.000 0.902 53 Q HN 0.687 nan 8.270 nan 0.000 0.423 54 I N 0.887 121.423 120.570 -0.056 0.000 2.423 54 I HA -0.247 3.923 4.170 0.000 0.000 0.254 54 I C 2.167 178.261 176.117 -0.038 0.000 1.151 54 I CA 0.930 62.202 61.300 -0.046 0.000 1.421 54 I CB -0.305 37.660 38.000 -0.058 0.000 1.079 54 I HN 0.252 nan 8.210 nan 0.000 0.431 55 A N -0.004 122.792 122.820 -0.039 0.000 2.206 55 A HA 0.277 4.597 4.320 0.000 0.000 0.211 55 A C 1.853 179.424 177.584 -0.022 0.000 1.158 55 A CA 1.115 53.136 52.037 -0.028 0.000 0.761 55 A CB -0.308 18.676 19.000 -0.026 0.000 0.801 55 A HN 0.550 nan 8.150 nan 0.000 0.473 56 G N -2.834 105.952 108.800 -0.024 0.000 2.613 56 G HA2 0.137 4.097 3.960 0.000 0.000 0.199 56 G HA3 0.137 4.097 3.960 0.000 0.000 0.199 56 G C 0.579 175.469 174.900 -0.017 0.000 0.991 56 G CA 0.068 45.158 45.100 -0.017 0.000 0.756 56 G HN 1.129 nan 8.290 nan 0.000 0.515 57 G N 0.170 108.955 108.800 -0.025 0.000 2.522 57 G HA2 0.669 4.629 3.960 0.000 0.000 0.304 57 G HA3 0.669 4.629 3.960 0.000 0.000 0.304 57 G C -2.300 172.586 174.900 -0.023 0.000 1.210 57 G CA -1.212 43.873 45.100 -0.025 0.000 0.960 57 G HN 0.108 nan 8.290 nan 0.000 0.497 58 P HA 0.022 nan 4.420 nan 0.000 0.266 58 P C -0.403 176.887 177.300 -0.017 0.000 1.186 58 P CA 0.211 63.305 63.100 -0.010 0.000 0.767 58 P CB 0.560 32.259 31.700 -0.003 0.000 0.820 59 D N 2.408 122.808 120.400 0.001 0.000 2.896 59 D HA 0.050 4.690 4.640 0.000 0.000 0.240 59 D C 1.098 177.406 176.300 0.013 0.000 1.193 59 D CA 0.103 54.108 54.000 0.008 0.000 0.983 59 D CB -0.852 39.968 40.800 0.034 0.000 1.074 59 D HN 0.194 nan 8.370 nan 0.000 0.496 60 L N 0.308 121.517 121.223 -0.022 0.000 1.990 60 L HA -0.226 4.115 4.340 0.000 0.000 0.213 60 L C 2.250 179.116 176.870 -0.006 0.000 1.072 60 L CA 0.998 55.821 54.840 -0.028 0.000 0.755 60 L CB -0.502 41.497 42.059 -0.099 0.000 0.889 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 L N -0.314 120.872 121.223 -0.060 0.000 2.447 61 L HA -0.187 4.153 4.340 0.000 0.000 0.225 61 L C 0.964 178.004 176.870 0.283 0.000 1.148 61 L CA 0.570 55.412 54.840 0.003 0.000 0.808 61 L CB -0.652 41.298 42.059 -0.182 0.000 0.928 61 L HN 0.407 nan 8.230 nan 0.000 0.448 62 E N -0.065 120.235 120.200 0.167 0.000 2.360 62 E HA -0.201 4.149 4.350 0.000 0.000 0.238 62 E C -0.047 176.689 176.600 0.227 0.000 1.186 62 E CA 0.285 56.787 56.400 0.170 0.000 0.719 62 E CB -0.753 29.043 29.700 0.160 0.000 1.236 62 E HN 0.436 nan 8.360 nan 0.000 0.386 63 V N -2.990 117.085 119.914 0.268 0.000 3.336 63 V HA 0.800 4.920 4.120 0.000 0.000 0.314 63 V C 1.408 177.663 176.094 0.268 0.000 1.088 63 V CA -0.347 62.195 62.300 0.403 0.000 1.033 63 V CB 1.243 33.339 31.823 0.455 0.000 1.181 63 V HN 0.195 nan 8.190 nan 0.000 0.449 64 G N -0.005 108.979 108.800 0.308 0.000 2.670 64 G HA2 0.216 4.176 3.960 0.000 0.000 0.233 64 G HA3 0.216 4.176 3.960 0.000 0.000 0.233 64 G C -0.112 174.854 174.900 0.111 0.000 1.251 64 G CA 0.144 45.350 45.100 0.176 0.000 0.849 64 G HN 1.065 nan 8.290 nan 0.000 0.588 65 E N -0.729 119.518 120.200 0.078 0.000 2.373 65 E HA 0.374 4.724 4.350 0.000 0.000 0.267 65 E C -0.028 176.600 176.600 0.046 0.000 1.032 65 E CA -0.028 56.404 56.400 0.053 0.000 0.889 65 E CB 0.523 30.250 29.700 0.043 0.000 0.984 65 E HN 0.319 nan 8.360 nan 0.000 0.425 66 L N 4.957 126.198 121.223 0.030 0.000 2.341 66 L HA 0.540 4.880 4.340 0.000 0.000 0.267 66 L C -2.048 174.829 176.870 0.012 0.000 1.009 66 L CA -2.398 52.455 54.840 0.022 0.000 0.819 66 L CB 1.846 43.908 42.059 0.005 0.000 1.323 66 L HN 0.547 nan 8.230 nan 0.000 0.425 67 P HA 0.139 nan 4.420 nan 0.000 0.271 67 P C -0.614 176.681 177.300 -0.009 0.000 1.218 67 P CA -0.271 62.831 63.100 0.004 0.000 0.780 67 P CB 0.723 32.426 31.700 0.005 0.000 0.901 68 T N -0.728 113.819 114.554 -0.011 0.000 2.943 68 T HA 0.817 5.167 4.350 0.000 0.000 0.284 68 T C 0.021 174.710 174.700 -0.019 0.000 1.015 68 T CA -0.520 61.570 62.100 -0.016 0.000 1.042 68 T CB 1.503 70.363 68.868 -0.013 0.000 1.055 68 T HN 0.584 nan 8.240 nan 0.000 0.500 69 G N 1.027 109.814 108.800 -0.022 0.000 2.368 69 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 69 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 69 G C -3.499 171.390 174.900 -0.019 0.000 1.467 69 G CA -1.147 43.941 45.100 -0.021 0.000 0.804 69 G HN 0.663 nan 8.290 nan 0.000 0.535 70 P HA 0.376 nan 4.420 nan 0.000 0.264 70 P C -0.386 176.908 177.300 -0.009 0.000 1.193 70 P CA -0.108 62.986 63.100 -0.009 0.000 0.763 70 P CB 1.221 32.916 31.700 -0.007 0.000 0.810 71 V N 5.179 125.092 119.914 -0.001 0.000 2.680 71 V HA 0.502 4.622 4.120 0.000 0.000 0.309 71 V C 0.001 176.116 176.094 0.035 0.000 1.052 71 V CA -0.720 61.583 62.300 0.005 0.000 0.908 71 V CB 2.263 34.081 31.823 -0.009 0.000 1.001 71 V HN 0.457 nan 8.190 nan 0.000 0.431 72 I N 3.739 124.341 120.570 0.053 0.000 2.466 72 I HA 0.560 4.730 4.170 0.000 0.000 0.289 72 I C -1.891 174.319 176.117 0.154 0.000 1.026 72 I CA -0.725 60.628 61.300 0.088 0.000 1.078 72 I CB 1.623 39.660 38.000 0.061 0.000 1.249 72 I HN 0.757 nan 8.210 nan 0.000 0.429 73 Y N 7.865 128.178 120.300 0.023 0.000 2.341 73 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 73 Y C -1.557 174.383 175.900 0.066 0.000 0.965 73 Y CA -1.239 56.878 58.100 0.028 0.000 1.108 73 Y CB 1.434 39.906 38.460 0.020 0.000 1.180 73 Y HN 0.437 nan 8.280 nan 0.000 0.458 74 L N 9.630 130.708 121.223 -0.240 0.000 2.387 74 L HA 0.397 4.737 4.340 0.000 0.000 0.259 74 L C -2.537 174.143 176.870 -0.317 0.000 1.050 74 L CA -1.839 52.898 54.840 -0.173 0.000 0.922 74 L CB 1.211 43.353 42.059 0.138 0.000 1.280 74 L HN 0.497 nan 8.230 nan 0.000 0.449 75 P HA 0.168 nan 4.420 nan 0.000 0.287 75 P C 0.111 177.335 177.300 -0.128 0.000 1.307 75 P CA -0.224 62.641 63.100 -0.392 0.000 0.777 75 P CB 2.091 33.534 31.700 -0.428 0.000 0.883 76 A N 3.401 126.196 122.820 -0.041 0.000 2.390 76 A HA 0.145 4.465 4.320 0.000 0.000 0.232 76 A C 1.260 178.802 177.584 -0.071 0.000 1.233 76 A CA 0.248 52.224 52.037 -0.101 0.000 0.907 76 A CB -0.068 18.785 19.000 -0.244 0.000 0.967 76 A HN 0.504 nan 8.150 nan 0.000 0.512 77 E N 0.134 120.325 120.200 -0.015 0.000 2.601 77 E HA 0.092 4.442 4.350 0.000 0.000 0.219 77 E C -0.991 175.614 176.600 0.009 0.000 0.964 77 E CA -0.206 56.200 56.400 0.009 0.000 1.050 77 E CB 0.639 30.384 29.700 0.075 0.000 1.068 77 E HN 0.372 nan 8.360 nan 0.000 0.496 78 D N 1.764 122.162 120.400 -0.003 0.000 2.256 78 D HA 0.261 4.901 4.640 0.000 0.000 0.246 78 D C -2.513 173.768 176.300 -0.031 0.000 1.042 78 D CA -1.840 52.158 54.000 -0.004 0.000 0.841 78 D CB 1.916 42.729 40.800 0.022 0.000 1.223 78 D HN -0.157 nan 8.370 nan 0.000 0.470 79 P HA 0.162 nan 4.420 nan 0.000 0.271 79 P C -1.940 175.298 177.300 -0.103 0.000 1.218 79 P CA -1.085 61.979 63.100 -0.060 0.000 0.780 79 P CB 0.429 32.094 31.700 -0.057 0.000 0.901 80 P HA -0.239 nan 4.420 nan 0.000 0.216 80 P C 1.481 178.419 177.300 -0.603 0.000 1.154 80 P CA 2.118 65.064 63.100 -0.256 0.000 0.865 80 P CB -0.598 31.013 31.700 -0.149 0.000 0.789 81 T N -2.660 111.628 114.554 -0.444 0.000 2.822 81 T HA -0.174 4.176 4.350 0.000 0.000 0.270 81 T C 1.846 176.486 174.700 -0.100 0.000 1.064 81 T CA 1.401 63.306 62.100 -0.326 0.000 1.131 81 T CB -1.214 67.640 68.868 -0.024 0.000 0.858 81 T HN 0.058 nan 8.240 nan 0.000 0.483 82 A N 1.123 123.887 122.820 -0.093 0.000 2.066 82 A HA 0.222 4.542 4.320 0.000 0.000 0.218 82 A C 2.304 179.921 177.584 0.054 0.000 1.157 82 A CA 0.670 52.705 52.037 -0.004 0.000 0.670 82 A CB -0.479 18.508 19.000 -0.022 0.000 0.804 82 A HN 0.507 nan 8.150 nan 0.000 0.453 83 I N -0.329 120.232 120.570 -0.016 0.000 2.333 83 I HA -0.158 4.012 4.170 0.000 0.000 0.246 83 I C 2.148 178.371 176.117 0.178 0.000 1.106 83 I CA 1.365 62.711 61.300 0.078 0.000 1.411 83 I CB -1.897 36.147 38.000 0.073 0.000 1.082 83 I HN 0.499 nan 8.210 nan 0.000 0.420 84 H N -0.273 118.872 119.070 0.125 0.000 2.290 84 H HA -0.189 4.367 4.556 0.000 0.000 0.298 84 H C 2.370 177.757 175.328 0.097 0.000 1.087 84 H CA 1.576 57.683 56.048 0.097 0.000 1.291 84 H CB -0.178 29.631 29.762 0.078 0.000 1.369 84 H HN 0.384 nan 8.280 nan 0.000 0.492 85 H N 0.501 119.682 119.070 0.184 0.000 2.290 85 H HA -0.131 4.425 4.556 0.000 0.000 0.298 85 H C 2.642 178.052 175.328 0.137 0.000 1.087 85 H CA 1.557 57.687 56.048 0.135 0.000 1.291 85 H CB -0.035 29.774 29.762 0.079 0.000 1.369 85 H HN 0.187 nan 8.280 nan 0.000 0.492 86 R N 0.638 121.270 120.500 0.219 0.000 2.096 86 R HA -0.129 4.211 4.340 0.000 0.000 0.240 86 R C 2.660 179.017 176.300 0.095 0.000 1.139 86 R CA 1.062 57.239 56.100 0.130 0.000 0.952 86 R CB -0.341 30.019 30.300 0.099 0.000 0.854 86 R HN 0.219 nan 8.270 nan 0.000 0.436 87 L N -1.574 119.718 121.223 0.116 0.000 1.988 87 L HA -0.202 4.139 4.340 0.000 0.000 0.207 87 L C 2.397 179.306 176.870 0.065 0.000 1.071 87 L CA 1.854 56.741 54.840 0.077 0.000 0.744 87 L CB -0.712 41.407 42.059 0.099 0.000 0.893 87 L HN 0.357 nan 8.230 nan 0.000 0.433 88 H N -0.071 119.012 119.070 0.022 0.000 2.325 88 H HA -0.263 4.293 4.556 0.000 0.000 0.293 88 H C 2.072 177.416 175.328 0.027 0.000 1.106 88 H CA 1.988 58.035 56.048 -0.001 0.000 1.247 88 H CB 0.000 29.730 29.762 -0.055 0.000 1.359 88 H HN 0.375 nan 8.280 nan 0.000 0.488 89 A N 0.272 123.155 122.820 0.105 0.000 1.858 89 A HA -0.149 4.171 4.320 0.000 0.000 0.216 89 A C 2.429 180.042 177.584 0.048 0.000 1.190 89 A CA 1.666 53.760 52.037 0.096 0.000 0.617 89 A CB -1.079 17.992 19.000 0.119 0.000 0.827 89 A HN 0.484 nan 8.150 nan 0.000 0.443 90 L N 0.352 121.569 121.223 -0.010 0.000 2.079 90 L HA -0.065 4.276 4.340 0.000 0.000 0.210 90 L C 2.319 179.180 176.870 -0.014 0.000 1.081 90 L CA 2.373 57.171 54.840 -0.070 0.000 0.752 90 L CB -1.027 40.977 42.059 -0.092 0.000 0.896 90 L HN 0.308 nan 8.230 nan 0.000 0.433 91 G N -1.242 107.527 108.800 -0.051 0.000 2.479 91 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 91 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 91 G C 1.593 176.460 174.900 -0.055 0.000 1.115 91 G CA 0.746 45.800 45.100 -0.076 0.000 0.757 91 G HN 0.665 nan 8.290 nan 0.000 0.560 92 A N 0.741 123.553 122.820 -0.012 0.000 1.902 92 A HA -0.073 4.247 4.320 0.000 0.000 0.217 92 A C 1.985 179.574 177.584 0.007 0.000 1.181 92 A CA 1.674 53.701 52.037 -0.016 0.000 0.623 92 A CB -0.568 18.431 19.000 -0.002 0.000 0.818 92 A HN 0.448 nan 8.150 nan 0.000 0.443 93 H N -1.744 117.298 119.070 -0.047 0.000 2.543 93 H HA 0.419 4.975 4.556 0.000 0.000 0.269 93 H C -0.735 174.572 175.328 -0.035 0.000 1.005 93 H CA -0.058 55.972 56.048 -0.030 0.000 1.146 93 H CB -0.310 29.434 29.762 -0.029 0.000 1.353 93 H HN 0.259 nan 8.280 nan 0.000 0.595 94 L N 0.337 121.599 121.223 0.065 0.000 2.342 94 L HA 0.334 4.674 4.340 0.000 0.000 0.271 94 L C 0.481 177.351 176.870 -0.000 0.000 1.008 94 L CA -0.748 54.105 54.840 0.022 0.000 0.818 94 L CB 1.831 43.891 42.059 0.002 0.000 1.296 94 L HN 0.122 nan 8.230 nan 0.000 0.427 95 S N 1.100 116.799 115.700 -0.001 0.000 2.655 95 S HA 0.529 4.999 4.470 0.000 0.000 0.265 95 S C 1.255 175.849 174.600 -0.009 0.000 1.240 95 S CA -0.004 58.192 58.200 -0.006 0.000 0.986 95 S CB 0.974 64.172 63.200 -0.003 0.000 0.985 95 S HN 0.734 nan 8.310 nan 0.000 0.562 96 A N 0.537 123.351 122.820 -0.009 0.000 1.940 96 A HA -0.065 4.255 4.320 0.000 0.000 0.219 96 A C 1.977 179.557 177.584 -0.007 0.000 1.176 96 A CA 1.841 53.872 52.037 -0.009 0.000 0.631 96 A CB -1.143 17.852 19.000 -0.008 0.000 0.814 96 A HN 0.876 nan 8.150 nan 0.000 0.446 97 E N 0.128 120.325 120.200 -0.006 0.000 2.076 97 E HA -0.090 4.260 4.350 0.000 0.000 0.190 97 E C 1.941 178.537 176.600 -0.006 0.000 0.979 97 E CA 1.323 57.720 56.400 -0.005 0.000 0.807 97 E CB -0.257 29.441 29.700 -0.003 0.000 0.761 97 E HN 0.760 nan 8.360 nan 0.000 0.454 98 E N 0.567 120.764 120.200 -0.006 0.000 2.110 98 E HA -0.153 4.197 4.350 0.000 0.000 0.193 98 E C 2.128 178.721 176.600 -0.011 0.000 0.988 98 E CA 0.790 57.185 56.400 -0.008 0.000 0.804 98 E CB -0.121 29.576 29.700 -0.005 0.000 0.745 98 E HN 0.151 nan 8.360 nan 0.000 0.458 99 R N 0.679 121.172 120.500 -0.012 0.000 2.070 99 R HA -0.182 4.158 4.340 0.000 0.000 0.233 99 R C 2.459 178.752 176.300 -0.010 0.000 1.137 99 R CA 1.534 57.626 56.100 -0.014 0.000 0.945 99 R CB -0.269 30.022 30.300 -0.016 0.000 0.845 99 R HN 0.043 nan 8.270 nan 0.000 0.430 100 Q N 0.600 120.395 119.800 -0.008 0.000 2.170 100 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 100 Q C 1.801 177.798 176.000 -0.006 0.000 0.976 100 Q CA 1.833 57.633 55.803 -0.006 0.000 0.858 100 Q CB -0.104 28.631 28.738 -0.005 0.000 0.907 100 Q HN 0.375 nan 8.270 nan 0.000 0.433 101 A N -0.875 121.941 122.820 -0.007 0.000 1.872 101 A HA -0.084 4.236 4.320 0.000 0.000 0.214 101 A C 2.236 179.815 177.584 -0.010 0.000 1.187 101 A CA 1.379 53.411 52.037 -0.008 0.000 0.614 101 A CB -0.854 18.141 19.000 -0.009 0.000 0.826 101 A HN 0.245 nan 8.150 nan 0.000 0.442 102 V N 0.174 120.081 119.914 -0.013 0.000 2.252 102 V HA -0.317 3.803 4.120 0.000 0.000 0.249 102 V C 3.064 179.155 176.094 -0.006 0.000 1.056 102 V CA 2.172 64.463 62.300 -0.016 0.000 1.022 102 V CB -1.281 30.528 31.823 -0.022 0.000 0.641 102 V HN 0.614 nan 8.190 nan 0.000 0.445 103 A N -0.629 122.190 122.820 -0.003 0.000 2.024 103 A HA -0.252 4.068 4.320 0.000 0.000 0.220 103 A C 1.968 179.555 177.584 0.005 0.000 1.164 103 A CA 1.990 54.030 52.037 0.004 0.000 0.643 103 A CB -0.496 18.506 19.000 0.003 0.000 0.806 103 A HN 0.596 nan 8.150 nan 0.000 0.451 104 D N -0.948 119.452 120.400 0.001 0.000 2.213 104 D HA -0.006 4.634 4.640 0.000 0.000 0.205 104 D C 1.850 178.150 176.300 0.001 0.000 0.961 104 D CA 1.348 55.349 54.000 0.001 0.000 0.853 104 D CB -0.179 40.620 40.800 -0.002 0.000 0.967 104 D HN 0.468 nan 8.370 nan 0.000 0.496 105 G N -0.163 108.636 108.800 -0.002 0.000 3.020 105 G HA2 0.181 4.141 3.960 0.000 0.000 0.217 105 G HA3 0.181 4.141 3.960 0.000 0.000 0.217 105 G C 0.234 175.135 174.900 0.002 0.000 1.144 105 G CA -0.087 45.011 45.100 -0.003 0.000 0.760 105 G HN 0.071 nan 8.290 nan 0.000 0.548 106 L N 1.123 122.352 121.223 0.009 0.000 2.341 106 L HA 0.765 5.105 4.340 0.000 0.000 0.278 106 L C -1.266 175.630 176.870 0.043 0.000 1.005 106 L CA -1.368 53.485 54.840 0.023 0.000 0.818 106 L CB 2.009 44.076 42.059 0.014 0.000 1.259 106 L HN -0.053 nan 8.230 nan 0.000 0.418 107 L N 6.516 127.776 121.223 0.061 0.000 2.325 107 L HA 0.648 4.988 4.340 0.000 0.000 0.281 107 L C -1.306 175.631 176.870 0.112 0.000 1.004 107 L CA -0.109 54.773 54.840 0.071 0.000 0.823 107 L CB 1.315 43.407 42.059 0.055 0.000 1.236 107 L HN 0.542 nan 8.230 nan 0.000 0.415 108 I N 4.788 125.431 120.570 0.121 0.000 2.354 108 I HA 0.359 4.529 4.170 0.000 0.000 0.286 108 I C -0.703 175.471 176.117 0.094 0.000 1.007 108 I CA -0.587 60.806 61.300 0.155 0.000 1.167 108 I CB 1.641 39.768 38.000 0.211 0.000 1.320 108 I HN 0.612 nan 8.210 nan 0.000 0.458 109 Q N 9.440 129.277 119.800 0.062 0.000 2.425 109 Q HA 0.450 4.790 4.340 0.000 0.000 0.254 109 Q C -2.627 173.387 176.000 0.023 0.000 1.032 109 Q CA -1.961 53.875 55.803 0.055 0.000 0.798 109 Q CB 1.359 30.142 28.738 0.076 0.000 1.210 109 Q HN 0.238 nan 8.270 nan 0.000 0.491 110 P HA 0.047 nan 4.420 nan 0.000 0.268 110 P C -0.499 176.800 177.300 -0.001 0.000 1.205 110 P CA 0.240 63.333 63.100 -0.013 0.000 0.771 110 P CB 0.648 32.351 31.700 0.004 0.000 0.858 111 L N 2.521 123.720 121.223 -0.040 0.000 3.333 111 L HA 0.332 4.672 4.340 0.000 0.000 0.299 111 L C 0.757 177.557 176.870 -0.116 0.000 1.256 111 L CA -0.391 54.410 54.840 -0.065 0.000 1.037 111 L CB 0.231 42.213 42.059 -0.127 0.000 1.423 111 L HN 0.390 nan 8.230 nan 0.000 0.605 112 I N 1.573 122.093 120.570 -0.084 0.000 2.668 112 I HA 0.062 4.232 4.170 0.000 0.000 0.285 112 I C 1.411 177.482 176.117 -0.076 0.000 1.168 112 I CA 1.290 62.539 61.300 -0.086 0.000 1.424 112 I CB 0.650 38.616 38.000 -0.057 0.000 1.377 112 I HN 0.488 nan 8.210 nan 0.000 0.560 113 G N 4.171 112.914 108.800 -0.096 0.000 2.168 113 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 113 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 113 G C 0.749 175.611 174.900 -0.063 0.000 0.997 113 G CA 0.675 45.730 45.100 -0.075 0.000 0.708 113 G HN 0.666 nan 8.290 nan 0.000 0.520 114 S N -0.199 115.445 115.700 -0.094 0.000 2.503 114 S HA 0.326 4.796 4.470 0.000 0.000 0.217 114 S C 1.241 175.788 174.600 -0.087 0.000 0.999 114 S CA 0.417 58.602 58.200 -0.024 0.000 0.914 114 S CB -0.064 63.150 63.200 0.023 0.000 0.782 114 S HN 1.108 nan 8.310 nan 0.000 0.520 115 L N 0.687 121.752 121.223 -0.263 0.000 3.550 115 L HA -0.097 4.243 4.340 0.000 0.000 0.523 115 L C -2.839 173.626 176.870 -0.675 0.000 1.312 115 L CA -0.601 54.033 54.840 -0.343 0.000 0.864 115 L CB -1.708 40.265 42.059 -0.143 0.000 1.592 115 L HN 0.182 nan 8.230 nan 0.000 0.859 116 P HA 0.217 nan 4.420 nan 0.000 0.276 116 P C -0.244 176.402 177.300 -1.090 0.000 1.230 116 P CA 0.057 61.898 63.100 -2.098 0.000 0.776 116 P CB 0.830 31.426 31.700 -1.841 0.000 0.888 117 N N 2.804 120.991 118.700 -0.856 0.000 2.577 117 N HA 0.161 4.901 4.740 0.000 0.000 0.275 117 N C 0.369 175.952 175.510 0.120 0.000 1.091 117 N CA -0.452 52.487 53.050 -0.184 0.000 0.843 117 N CB 0.379 38.830 38.487 -0.060 0.000 1.295 117 N HN 0.294 nan 8.380 nan 0.000 0.530 118 I N 2.230 122.913 120.570 0.188 0.000 2.567 118 I HA -0.153 4.017 4.170 0.000 0.000 0.257 118 I C 1.129 177.411 176.117 0.274 0.000 1.184 118 I CA 0.950 62.438 61.300 0.312 0.000 1.451 118 I CB 0.259 38.428 38.000 0.282 0.000 1.089 118 I HN 0.517 nan 8.210 nan 0.000 0.441 119 M N 0.592 120.293 119.600 0.167 0.000 2.619 119 M HA 0.135 4.615 4.480 0.000 0.000 0.251 119 M C 0.889 177.248 176.300 0.099 0.000 1.106 119 M CA 0.295 55.650 55.300 0.091 0.000 1.086 119 M CB -1.200 31.438 32.600 0.063 0.000 1.465 119 M HN 0.209 nan 8.290 nan 0.000 0.506 120 A N 0.398 123.324 122.820 0.178 0.000 2.306 120 A HA 0.511 4.831 4.320 0.000 0.000 0.314 120 A C -1.642 176.076 177.584 0.223 0.000 1.164 120 A CA -1.337 50.809 52.037 0.182 0.000 0.822 120 A CB 0.380 19.520 19.000 0.234 0.000 1.130 120 A HN 0.102 nan 8.150 nan 0.000 0.496 121 P HA -0.218 nan 4.420 nan 0.000 0.215 121 P C 0.812 178.210 177.300 0.163 0.000 1.163 121 P CA 1.809 64.998 63.100 0.148 0.000 0.894 121 P CB 0.209 31.956 31.700 0.078 0.000 0.791 122 E N -1.728 118.521 120.200 0.082 0.000 2.110 122 E HA -0.187 4.163 4.350 0.000 0.000 0.193 122 E C 1.925 178.466 176.600 -0.098 0.000 0.988 122 E CA 1.271 57.641 56.400 -0.051 0.000 0.804 122 E CB -0.977 28.625 29.700 -0.163 0.000 0.745 122 E HN 0.413 nan 8.360 nan 0.000 0.458 123 W N -0.463 120.897 121.300 0.100 0.000 2.418 123 W HA 0.010 4.670 4.660 0.000 0.000 0.292 123 W C 1.982 178.580 176.519 0.133 0.000 1.213 123 W CA 0.267 57.675 57.345 0.104 0.000 1.283 123 W CB -0.372 29.154 29.460 0.109 0.000 1.119 123 W HN 0.028 nan 8.180 nan 0.000 0.542 124 F N 1.613 121.711 119.950 0.246 0.000 2.069 124 F HA -0.267 4.260 4.527 0.000 0.000 0.298 124 F C 2.083 177.945 175.800 0.104 0.000 1.113 124 F CA 2.393 60.489 58.000 0.160 0.000 1.214 124 F CB -0.913 38.151 39.000 0.107 0.000 0.978 124 F HN -0.142 nan 8.300 nan 0.000 0.474 125 D N -0.658 119.807 120.400 0.110 0.000 2.144 125 D HA -0.111 4.529 4.640 0.000 0.000 0.199 125 D C 2.450 178.697 176.300 -0.088 0.000 0.984 125 D CA 1.491 55.476 54.000 -0.025 0.000 0.834 125 D CB -0.638 40.193 40.800 0.052 0.000 0.955 125 D HN 0.371 nan 8.370 nan 0.000 0.465 126 G N 0.126 108.892 108.800 -0.058 0.000 2.402 126 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 126 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 126 G C 1.655 176.548 174.900 -0.013 0.000 1.162 126 G CA 0.462 45.520 45.100 -0.070 0.000 0.777 126 G HN 0.307 nan 8.290 nan 0.000 0.539 127 L N 0.001 121.243 121.223 0.032 0.000 2.093 127 L HA 0.003 4.343 4.340 0.000 0.000 0.208 127 L C 2.845 179.649 176.870 -0.110 0.000 1.085 127 L CA 1.021 55.874 54.840 0.021 0.000 0.755 127 L CB -0.266 41.836 42.059 0.071 0.000 0.904 127 L HN 0.129 nan 8.230 nan 0.000 0.435 128 K N 0.732 120.982 120.400 -0.250 0.000 2.025 128 K HA -0.162 4.158 4.320 0.000 0.000 0.207 128 K C 2.264 178.781 176.600 -0.140 0.000 1.049 128 K CA 1.398 57.524 56.287 -0.269 0.000 0.933 128 K CB 0.025 32.282 32.500 -0.406 0.000 0.714 128 K HN 0.261 nan 8.250 nan 0.000 0.438 129 R N -0.114 120.321 120.500 -0.109 0.000 2.096 129 R HA -0.080 4.260 4.340 0.000 0.000 0.235 129 R C 2.340 178.613 176.300 -0.045 0.000 1.127 129 R CA 1.201 57.261 56.100 -0.066 0.000 0.968 129 R CB -0.296 29.970 30.300 -0.057 0.000 0.861 129 R HN 0.200 nan 8.270 nan 0.000 0.440 130 A N 1.098 123.898 122.820 -0.033 0.000 1.969 130 A HA -0.021 4.299 4.320 0.000 0.000 0.218 130 A C 2.264 179.839 177.584 -0.014 0.000 1.169 130 A CA 1.460 53.492 52.037 -0.008 0.000 0.635 130 A CB -0.365 18.650 19.000 0.024 0.000 0.810 130 A HN 0.377 nan 8.150 nan 0.000 0.445 131 A N -0.274 122.526 122.820 -0.034 0.000 2.067 131 A HA 0.080 4.400 4.320 0.000 0.000 0.217 131 A C 0.882 178.445 177.584 -0.034 0.000 1.156 131 A CA 0.210 52.226 52.037 -0.035 0.000 0.683 131 A CB -0.242 18.726 19.000 -0.052 0.000 0.808 131 A HN 0.595 nan 8.150 nan 0.000 0.455 132 E N -0.807 119.370 120.200 -0.038 0.000 2.465 132 E HA 0.322 4.672 4.350 0.000 0.000 0.260 132 E C 1.136 177.722 176.600 -0.025 0.000 0.980 132 E CA 0.650 57.030 56.400 -0.033 0.000 0.927 132 E CB 0.098 29.777 29.700 -0.034 0.000 0.934 132 E HN 0.590 nan 8.360 nan 0.000 0.459 133 G N 3.299 112.085 108.800 -0.024 0.000 2.166 133 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 133 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 133 G C 0.099 174.988 174.900 -0.019 0.000 0.986 133 G CA 0.212 45.300 45.100 -0.020 0.000 0.683 133 G HN 0.437 nan 8.290 nan 0.000 0.527 134 R N -1.067 119.420 120.500 -0.021 0.000 2.732 134 R HA 0.589 4.929 4.340 0.000 0.000 0.278 134 R C 1.205 177.489 176.300 -0.027 0.000 0.976 134 R CA -0.681 55.408 56.100 -0.020 0.000 0.963 134 R CB 1.223 31.515 30.300 -0.014 0.000 1.150 134 R HN 0.169 nan 8.270 nan 0.000 0.478 135 R N 0.713 121.195 120.500 -0.029 0.000 2.112 135 R HA 0.111 4.451 4.340 0.000 0.000 0.216 135 R C -0.162 176.109 176.300 -0.050 0.000 1.080 135 R CA 0.788 56.864 56.100 -0.041 0.000 0.996 135 R CB 0.367 30.642 30.300 -0.041 0.000 0.902 135 R HN 0.353 nan 8.270 nan 0.000 0.449 136 L N 0.354 121.552 121.223 -0.041 0.000 2.445 136 L HA 0.459 4.799 4.340 0.000 0.000 0.262 136 L C -1.572 175.286 176.870 -0.019 0.000 0.974 136 L CA -0.702 54.110 54.840 -0.046 0.000 0.822 136 L CB 2.111 44.133 42.059 -0.062 0.000 1.339 136 L HN 0.035 nan 8.230 nan 0.000 0.409 137 M N 5.018 124.608 119.600 -0.017 0.000 2.259 137 M HA 0.693 5.173 4.480 0.000 0.000 0.304 137 M C -1.944 174.363 176.300 0.012 0.000 1.019 137 M CA -0.571 54.731 55.300 0.003 0.000 0.922 137 M CB 1.744 34.335 32.600 -0.016 0.000 1.600 137 M HN 0.385 nan 8.290 nan 0.000 0.433 138 V N 6.480 126.437 119.914 0.071 0.000 2.384 138 V HA 0.451 4.571 4.120 0.000 0.000 0.287 138 V C -0.423 175.707 176.094 0.060 0.000 1.020 138 V CA -0.625 61.745 62.300 0.117 0.000 0.850 138 V CB 1.596 33.578 31.823 0.265 0.000 0.987 138 V HN 0.812 nan 8.190 nan 0.000 0.436 139 L N 4.462 125.654 121.223 -0.051 0.000 2.265 139 L HA 0.574 4.914 4.340 0.000 0.000 0.289 139 L C -0.557 176.314 176.870 0.001 0.000 1.033 139 L CA -0.234 54.434 54.840 -0.287 0.000 0.814 139 L CB 1.349 43.017 42.059 -0.652 0.000 1.203 139 L HN 0.564 nan 8.230 nan 0.000 0.423 140 D N 3.016 123.478 120.400 0.104 0.000 2.446 140 D HA 0.283 4.923 4.640 0.000 0.000 0.251 140 D C -0.258 176.153 176.300 0.186 0.000 1.137 140 D CA -0.165 53.928 54.000 0.155 0.000 0.890 140 D CB 1.283 42.182 40.800 0.166 0.000 1.071 140 D HN 0.568 nan 8.370 nan 0.000 0.528 141 T N 0.079 114.738 114.554 0.174 0.000 2.940 141 T HA 0.264 4.614 4.350 0.000 0.000 0.288 141 T C 1.347 176.201 174.700 0.256 0.000 1.045 141 T CA -0.817 61.358 62.100 0.124 0.000 1.018 141 T CB 1.269 70.061 68.868 -0.128 0.000 1.151 141 T HN 0.094 nan 8.240 nan 0.000 0.529 142 L N 0.801 122.158 121.223 0.223 0.000 2.051 142 L HA -0.065 4.275 4.340 0.000 0.000 0.214 142 L C 2.747 179.784 176.870 0.279 0.000 1.076 142 L CA 2.045 56.983 54.840 0.165 0.000 0.758 142 L CB -0.962 41.011 42.059 -0.143 0.000 0.890 142 L HN 0.860 nan 8.230 nan 0.000 0.433 143 R N -0.160 120.462 120.500 0.205 0.000 2.185 143 R HA -0.160 4.180 4.340 0.000 0.000 0.247 143 R C 1.711 177.969 176.300 -0.071 0.000 1.159 143 R CA 1.430 57.575 56.100 0.074 0.000 0.988 143 R CB -0.357 30.000 30.300 0.094 0.000 0.871 143 R HN 0.299 nan 8.270 nan 0.000 0.458 144 R N -0.834 119.676 120.500 0.015 0.000 2.388 144 R HA 0.090 4.430 4.340 0.000 0.000 0.247 144 R C 0.092 176.138 176.300 -0.423 0.000 0.931 144 R CA 0.207 56.187 56.100 -0.200 0.000 1.082 144 R CB 0.161 30.318 30.300 -0.238 0.000 1.135 144 R HN 0.231 nan 8.270 nan 0.000 0.525 145 F N -0.672 119.199 119.950 -0.133 0.000 2.683 145 F HA 0.149 4.676 4.527 0.000 0.000 0.306 145 F C 0.311 176.098 175.800 -0.022 0.000 1.102 145 F CA -0.498 57.429 58.000 -0.122 0.000 1.244 145 F CB 0.352 39.315 39.000 -0.062 0.000 1.029 145 F HN 0.105 nan 8.300 nan 0.000 0.545 146 H N -2.088 116.967 119.070 -0.025 0.000 3.037 146 H HA 0.452 5.008 4.556 0.000 0.000 0.336 146 H C -0.451 174.849 175.328 -0.046 0.000 1.323 146 H CA -1.188 54.842 56.048 -0.029 0.000 1.159 146 H CB 0.553 30.309 29.762 -0.009 0.000 1.882 146 H HN 0.002 nan 8.280 nan 0.000 0.535 147 I N -1.369 119.148 120.570 -0.089 0.000 3.762 147 I HA 0.427 4.597 4.170 0.000 0.000 0.333 147 I C -0.624 175.497 176.117 0.006 0.000 1.566 147 I CA -0.497 60.727 61.300 -0.126 0.000 1.129 147 I CB 0.294 38.253 38.000 -0.068 0.000 1.218 147 I HN 0.282 nan 8.210 nan 0.000 0.456 148 E N 1.906 122.250 120.200 0.240 0.000 2.322 148 E HA 0.261 4.611 4.350 0.000 0.000 0.257 148 E C -0.458 176.258 176.600 0.193 0.000 1.155 148 E CA -0.505 56.031 56.400 0.227 0.000 0.936 148 E CB 0.931 30.766 29.700 0.225 0.000 1.130 148 E HN 0.136 nan 8.360 nan 0.000 0.465 149 E N 1.095 121.367 120.200 0.119 0.000 2.129 149 E HA 0.015 4.365 4.350 0.000 0.000 0.283 149 E C 0.108 176.775 176.600 0.112 0.000 1.080 149 E CA 0.273 56.728 56.400 0.092 0.000 0.867 149 E CB 0.190 29.921 29.700 0.052 0.000 1.056 149 E HN 0.298 nan 8.360 nan 0.000 0.404 150 E N 3.048 123.339 120.200 0.151 0.000 2.510 150 E HA -0.123 4.227 4.350 0.000 0.000 0.202 150 E C 0.358 177.000 176.600 0.069 0.000 1.072 150 E CA 0.233 56.710 56.400 0.129 0.000 0.883 150 E CB 0.230 30.046 29.700 0.193 0.000 0.818 150 E HN 0.411 nan 8.360 nan 0.000 0.548 151 N N 0.170 118.906 118.700 0.059 0.000 2.282 151 N HA 0.048 4.788 4.740 0.000 0.000 0.185 151 N C -0.091 175.433 175.510 0.024 0.000 1.099 151 N CA 0.113 53.188 53.050 0.041 0.000 0.878 151 N CB 0.802 39.314 38.487 0.042 0.000 0.993 151 N HN -0.036 nan 8.380 nan 0.000 0.481 152 A N 1.120 123.952 122.820 0.020 0.000 2.391 152 A HA 0.317 4.637 4.320 0.000 0.000 0.316 152 A C 1.402 178.982 177.584 -0.006 0.000 1.381 152 A CA -0.408 51.635 52.037 0.009 0.000 0.998 152 A CB 0.186 19.194 19.000 0.013 0.000 1.147 152 A HN 0.217 nan 8.150 nan 0.000 0.545 153 S N 3.014 118.710 115.700 -0.006 0.000 2.374 153 S HA -0.176 4.294 4.470 0.000 0.000 0.227 153 S C 1.905 176.493 174.600 -0.020 0.000 1.037 153 S CA 1.773 59.964 58.200 -0.014 0.000 1.024 153 S CB -0.927 62.269 63.200 -0.007 0.000 0.861 153 S HN 1.062 nan 8.310 nan 0.000 0.456 154 G N 3.091 111.883 108.800 -0.013 0.000 2.545 154 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 154 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 154 G C -0.581 174.304 174.900 -0.025 0.000 1.218 154 G CA 1.151 46.242 45.100 -0.015 0.000 0.787 154 G HN 0.552 nan 8.290 nan 0.000 0.571 155 P HA -0.057 nan 4.420 nan 0.000 0.216 155 P C 2.139 179.395 177.300 -0.072 0.000 1.150 155 P CA 1.119 64.200 63.100 -0.032 0.000 0.837 155 P CB -0.009 31.686 31.700 -0.008 0.000 0.786 156 M N -0.966 118.583 119.600 -0.086 0.000 2.229 156 M HA -0.039 4.441 4.480 0.000 0.000 0.264 156 M C 2.050 178.282 176.300 -0.113 0.000 1.063 156 M CA 1.340 56.552 55.300 -0.146 0.000 1.114 156 M CB -2.013 30.511 32.600 -0.127 0.000 1.387 156 M HN -0.116 nan 8.290 nan 0.000 0.420 157 A N -0.354 122.426 122.820 -0.066 0.000 1.972 157 A HA -0.206 4.114 4.320 0.000 0.000 0.219 157 A C 2.133 179.690 177.584 -0.045 0.000 1.169 157 A CA 1.560 53.572 52.037 -0.043 0.000 0.635 157 A CB -0.579 18.405 19.000 -0.025 0.000 0.810 157 A HN 0.610 nan 8.150 nan 0.000 0.446 158 Q N -0.836 118.931 119.800 -0.054 0.000 2.137 158 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 158 Q C 2.059 178.023 176.000 -0.059 0.000 0.960 158 Q CA 1.236 57.007 55.803 -0.052 0.000 0.847 158 Q CB -0.190 28.518 28.738 -0.051 0.000 0.915 158 Q HN 0.465 nan 8.270 nan 0.000 0.448 159 V N 0.952 120.807 119.914 -0.098 0.000 2.307 159 V HA -0.237 3.883 4.120 0.000 0.000 0.245 159 V C 2.056 178.090 176.094 -0.100 0.000 1.045 159 V CA 1.554 63.779 62.300 -0.124 0.000 1.024 159 V CB -0.338 31.305 31.823 -0.299 0.000 0.651 159 V HN 0.359 nan 8.190 nan 0.000 0.449 160 I N 0.520 121.025 120.570 -0.109 0.000 2.315 160 I HA -0.117 4.053 4.170 0.000 0.000 0.248 160 I C 2.601 178.728 176.117 0.017 0.000 1.117 160 I CA 1.464 62.734 61.300 -0.050 0.000 1.404 160 I CB -0.963 37.021 38.000 -0.027 0.000 1.071 160 I HN 0.407 nan 8.210 nan 0.000 0.419 161 G N 1.081 109.886 108.800 0.009 0.000 2.446 161 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 161 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 161 G C 1.800 176.744 174.900 0.074 0.000 1.168 161 G CA 0.481 45.601 45.100 0.033 0.000 0.771 161 G HN 0.297 nan 8.290 nan 0.000 0.551 162 R N -0.482 120.068 120.500 0.083 0.000 2.152 162 R HA 0.076 4.416 4.340 0.000 0.000 0.232 162 R C 2.681 179.165 176.300 0.307 0.000 1.117 162 R CA 1.083 57.323 56.100 0.235 0.000 0.981 162 R CB -0.314 30.123 30.300 0.228 0.000 0.870 162 R HN 0.409 nan 8.270 nan 0.000 0.451 163 M N 0.191 119.888 119.600 0.162 0.000 2.123 163 M HA -0.117 4.363 4.480 0.000 0.000 0.263 163 M C 1.879 178.243 176.300 0.107 0.000 1.069 163 M CA 1.632 57.001 55.300 0.115 0.000 1.133 163 M CB -0.211 32.438 32.600 0.081 0.000 1.356 163 M HN 0.105 nan 8.290 nan 0.000 0.415 164 E N 0.725 120.988 120.200 0.106 0.000 2.118 164 E HA -0.189 4.161 4.350 0.000 0.000 0.195 164 E C 2.080 178.744 176.600 0.106 0.000 0.992 164 E CA 1.320 57.778 56.400 0.095 0.000 0.804 164 E CB -0.221 29.532 29.700 0.088 0.000 0.741 164 E HN 0.502 nan 8.360 nan 0.000 0.458 165 A N 1.309 124.214 122.820 0.140 0.000 1.883 165 A HA -0.195 4.125 4.320 0.000 0.000 0.217 165 A C 2.195 179.853 177.584 0.124 0.000 1.186 165 A CA 1.253 53.387 52.037 0.161 0.000 0.624 165 A CB -0.610 18.544 19.000 0.256 0.000 0.822 165 A HN 0.148 nan 8.150 nan 0.000 0.444 166 I N -0.444 120.186 120.570 0.101 0.000 2.315 166 I HA -0.246 3.924 4.170 0.000 0.000 0.248 166 I C 2.948 179.064 176.117 -0.002 0.000 1.117 166 I CA 0.929 62.223 61.300 -0.010 0.000 1.404 166 I CB -0.338 37.604 38.000 -0.096 0.000 1.071 166 I HN 0.374 nan 8.210 nan 0.000 0.419 167 A N 0.833 123.666 122.820 0.022 0.000 1.855 167 A HA -0.129 4.191 4.320 0.000 0.000 0.215 167 A C 2.549 180.145 177.584 0.020 0.000 1.191 167 A CA 1.806 53.850 52.037 0.011 0.000 0.613 167 A CB -0.874 18.137 19.000 0.018 0.000 0.829 167 A HN 0.404 nan 8.150 nan 0.000 0.442 168 A N -0.445 122.407 122.820 0.053 0.000 1.930 168 A HA -0.165 4.155 4.320 0.000 0.000 0.217 168 A C 1.857 179.472 177.584 0.051 0.000 1.175 168 A CA 2.154 54.243 52.037 0.087 0.000 0.627 168 A CB -0.603 18.506 19.000 0.182 0.000 0.815 168 A HN 0.511 nan 8.150 nan 0.000 0.443 169 D N -0.813 119.601 120.400 0.024 0.000 2.149 169 D HA -0.108 4.532 4.640 0.000 0.000 0.201 169 D C 2.158 178.447 176.300 -0.018 0.000 0.972 169 D CA 2.064 56.059 54.000 -0.009 0.000 0.835 169 D CB -0.003 40.795 40.800 -0.004 0.000 0.966 169 D HN 0.497 nan 8.370 nan 0.000 0.476 170 T N -4.425 110.117 114.554 -0.019 0.000 3.037 170 T HA 0.329 4.679 4.350 0.000 0.000 0.252 170 T C 1.784 176.469 174.700 -0.025 0.000 1.073 170 T CA 0.822 62.906 62.100 -0.028 0.000 1.091 170 T CB 0.542 69.388 68.868 -0.038 0.000 0.935 170 T HN 0.191 nan 8.240 nan 0.000 0.488 171 G N 0.412 109.200 108.800 -0.020 0.000 2.217 171 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 171 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 171 G C 0.434 175.312 174.900 -0.037 0.000 0.990 171 G CA -0.115 44.969 45.100 -0.028 0.000 0.627 171 G HN 0.902 nan 8.290 nan 0.000 0.522 172 C N 3.132 122.412 119.300 -0.035 0.000 2.629 172 C HA 0.665 5.125 4.460 0.000 0.000 0.410 172 C C 1.325 176.289 174.990 -0.043 0.000 1.339 172 C CA 0.336 59.331 59.018 -0.039 0.000 1.810 172 C CB -0.544 27.174 27.740 -0.035 0.000 2.549 172 C HN 0.565 nan 8.230 nan 0.000 0.589 173 S N 5.569 121.233 115.700 -0.059 0.000 2.592 173 S HA 0.552 5.022 4.470 0.000 0.000 0.271 173 S C -0.313 174.252 174.600 -0.059 0.000 1.326 173 S CA -0.243 57.913 58.200 -0.073 0.000 1.024 173 S CB 0.596 63.723 63.200 -0.123 0.000 0.921 173 S HN 0.699 nan 8.310 nan 0.000 0.527 174 I N 2.052 122.596 120.570 -0.043 0.000 2.466 174 I HA 0.400 4.570 4.170 0.000 0.000 0.289 174 I C -1.105 175.006 176.117 -0.011 0.000 1.026 174 I CA -0.702 60.590 61.300 -0.013 0.000 1.078 174 I CB 1.874 39.890 38.000 0.027 0.000 1.249 174 I HN 0.233 nan 8.210 nan 0.000 0.429 175 V N 6.841 126.744 119.914 -0.019 0.000 2.444 175 V HA 0.435 4.555 4.120 0.000 0.000 0.294 175 V C -0.556 175.552 176.094 0.025 0.000 1.022 175 V CA -0.613 61.660 62.300 -0.045 0.000 0.850 175 V CB 1.479 33.264 31.823 -0.063 0.000 0.992 175 V HN 0.518 nan 8.190 nan 0.000 0.426 176 F N 4.530 124.498 119.950 0.031 0.000 2.492 176 F HA 0.826 5.353 4.527 0.000 0.000 0.327 176 F C -0.667 175.171 175.800 0.065 0.000 1.079 176 F CA -1.345 56.656 58.000 0.002 0.000 0.967 176 F CB 0.901 39.878 39.000 -0.038 0.000 1.169 176 F HN 0.200 nan 8.300 nan 0.000 0.472 177 L N 2.944 124.321 121.223 0.256 0.000 2.357 177 L HA 0.422 4.762 4.340 0.000 0.000 0.273 177 L C -0.932 176.106 176.870 0.280 0.000 1.080 177 L CA -0.678 54.263 54.840 0.169 0.000 0.803 177 L CB 1.208 43.319 42.059 0.086 0.000 1.174 177 L HN 0.786 nan 8.230 nan 0.000 0.443 178 H N 1.446 120.572 119.070 0.094 0.000 2.667 178 H HA 0.356 4.912 4.556 0.000 0.000 0.353 178 H C -0.811 174.546 175.328 0.049 0.000 1.072 178 H CA -0.599 55.513 56.048 0.106 0.000 1.214 178 H CB 1.030 30.951 29.762 0.264 0.000 1.600 178 H HN 0.384 nan 8.280 nan 0.000 0.527 179 H N 3.887 122.750 119.070 -0.345 0.000 2.911 179 H HA 0.377 4.933 4.556 0.000 0.000 0.273 179 H C 0.491 175.534 175.328 -0.476 0.000 1.157 179 H CA 0.273 56.157 56.048 -0.273 0.000 1.402 179 H CB -0.019 29.658 29.762 -0.143 0.000 1.463 179 H HN 0.755 nan 8.280 nan 0.000 0.475 202 L N 1.699 122.904 121.223 -0.030 0.000 2.168 202 L HA 0.228 4.568 4.340 0.000 0.000 0.203 202 L C 2.572 179.455 176.870 0.021 0.000 1.078 202 L CA 2.180 57.005 54.840 -0.024 0.000 0.780 202 L CB -0.569 41.451 42.059 -0.066 0.000 0.939 202 L HN 0.790 nan 8.230 nan 0.000 0.451 203 V N 0.509 120.434 119.914 0.017 0.000 2.353 203 V HA -0.425 3.695 4.120 0.000 0.000 0.260 203 V C 2.142 178.245 176.094 0.016 0.000 1.091 203 V CA 2.484 64.795 62.300 0.018 0.000 1.088 203 V CB -0.292 31.537 31.823 0.009 0.000 0.672 203 V HN 0.496 nan 8.190 nan 0.000 0.455 204 D N -0.045 120.363 120.400 0.013 0.000 2.097 204 D HA -0.137 4.503 4.640 0.000 0.000 0.195 204 D C 1.848 178.161 176.300 0.022 0.000 0.989 204 D CA 1.999 56.006 54.000 0.012 0.000 0.827 204 D CB -0.597 40.207 40.800 0.008 0.000 0.966 204 D HN 0.714 nan 8.370 nan 0.000 0.456 205 N N -0.129 118.589 118.700 0.029 0.000 2.521 205 N HA -0.001 4.739 4.740 0.000 0.000 0.188 205 N C -0.154 175.399 175.510 0.071 0.000 1.146 205 N CA 0.030 53.104 53.050 0.041 0.000 0.893 205 N CB 0.740 39.244 38.487 0.029 0.000 0.975 205 N HN 0.105 nan 8.380 nan 0.000 0.451 206 I N 0.562 121.179 120.570 0.078 0.000 2.433 206 I HA 0.199 4.369 4.170 0.000 0.000 0.292 206 I C 1.050 177.215 176.117 0.080 0.000 1.001 206 I CA -0.380 60.983 61.300 0.104 0.000 1.119 206 I CB 1.973 40.046 38.000 0.121 0.000 1.289 206 I HN -0.054 nan 8.210 nan 0.000 0.438 207 R N 3.161 123.727 120.500 0.110 0.000 2.100 207 R HA -0.022 4.318 4.340 0.000 0.000 0.220 207 R C -0.225 176.164 176.300 0.147 0.000 1.091 207 R CA 0.905 57.067 56.100 0.103 0.000 0.986 207 R CB 0.318 30.693 30.300 0.124 0.000 0.888 207 R HN 0.574 nan 8.270 nan 0.000 0.444 208 W N 2.120 123.409 121.300 -0.018 0.000 2.361 208 W HA 0.271 4.931 4.660 -0.000 0.000 0.314 208 W C -0.821 175.655 176.519 -0.072 0.000 1.041 208 W CA -0.385 56.938 57.345 -0.036 0.000 1.241 208 W CB 1.003 30.452 29.460 -0.019 0.000 1.279 208 W HN -0.138 nan 8.180 nan 0.000 0.436 209 Q N 4.177 123.678 119.800 -0.498 0.000 2.397 209 Q HA 0.602 4.942 4.340 0.000 0.000 0.275 209 Q C -0.909 174.563 176.000 -0.879 0.000 1.090 209 Q CA -0.529 54.979 55.803 -0.491 0.000 0.809 209 Q CB 2.315 30.919 28.738 -0.224 0.000 1.362 209 Q HN 0.544 nan 8.270 nan 0.000 0.431 210 S N 1.614 116.905 115.700 -0.682 0.000 2.627 210 S HA 0.786 5.256 4.470 0.000 0.000 0.283 210 S C -1.270 173.264 174.600 -0.110 0.000 1.127 210 S CA -0.579 57.274 58.200 -0.578 0.000 0.863 210 S CB 1.269 64.064 63.200 -0.675 0.000 1.121 210 S HN 0.638 nan 8.310 nan 0.000 0.479 211 Y N -0.589 119.634 120.300 -0.128 0.000 2.638 211 Y HA 0.912 5.462 4.550 -0.000 0.000 0.339 211 Y C -1.649 174.340 175.900 0.149 0.000 1.084 211 Y CA -1.636 56.465 58.100 0.001 0.000 1.068 211 Y CB 1.141 39.566 38.460 -0.058 0.000 1.294 211 Y HN 0.733 nan 8.280 nan 0.000 0.480 212 L N 2.632 124.014 121.223 0.266 0.000 2.516 212 L HA 0.682 5.022 4.340 0.000 0.000 0.267 212 L C -1.331 175.669 176.870 0.218 0.000 0.957 212 L CA -0.288 54.673 54.840 0.200 0.000 0.860 212 L CB 2.166 44.307 42.059 0.138 0.000 1.265 212 L HN 0.930 nan 8.230 nan 0.000 0.403 213 S N 1.626 117.448 115.700 0.203 0.000 2.557 213 S HA 0.694 5.164 4.470 0.000 0.000 0.291 213 S C -0.524 174.173 174.600 0.163 0.000 1.116 213 S CA -0.721 57.580 58.200 0.167 0.000 0.992 213 S CB 1.587 64.883 63.200 0.161 0.000 1.028 213 S HN 0.490 nan 8.310 nan 0.000 0.484 214 S N 3.868 119.659 115.700 0.153 0.000 2.533 214 S HA 0.151 4.621 4.470 0.000 0.000 0.282 214 S C 0.399 175.134 174.600 0.225 0.000 1.304 214 S CA -0.453 57.853 58.200 0.177 0.000 1.063 214 S CB 0.149 63.415 63.200 0.110 0.000 0.881 214 S HN 0.848 nan 8.310 nan 0.000 0.493 215 M N 5.258 125.061 119.600 0.338 0.000 2.429 215 M HA 0.048 4.528 4.480 0.000 0.000 0.334 215 M C 0.165 176.591 176.300 0.211 0.000 1.560 215 M CA -0.051 55.471 55.300 0.370 0.000 1.291 215 M CB -0.642 32.220 32.600 0.437 0.000 1.754 215 M HN 0.651 nan 8.290 nan 0.000 0.456 216 T N 2.870 117.525 114.554 0.169 0.000 3.568 216 T HA 0.056 4.406 4.350 0.000 0.000 0.406 216 T C 1.334 176.093 174.700 0.098 0.000 1.191 216 T CA -0.169 61.998 62.100 0.111 0.000 1.041 216 T CB 0.123 69.046 68.868 0.092 0.000 1.593 216 T HN 0.742 nan 8.240 nan 0.000 0.529 217 S N 0.692 116.437 115.700 0.074 0.000 2.336 217 S HA 0.038 4.508 4.470 0.000 0.000 0.216 217 S C 2.553 177.193 174.600 0.065 0.000 1.032 217 S CA 0.770 59.007 58.200 0.060 0.000 0.973 217 S CB -0.930 62.297 63.200 0.045 0.000 0.888 217 S HN 0.689 nan 8.310 nan 0.000 0.455 218 A N 1.788 124.650 122.820 0.070 0.000 1.903 218 A HA -0.227 4.093 4.320 0.000 0.000 0.219 218 A C 1.995 179.643 177.584 0.108 0.000 1.191 218 A CA 2.039 54.120 52.037 0.074 0.000 0.638 218 A CB -0.784 18.260 19.000 0.074 0.000 0.823 218 A HN 0.423 nan 8.150 nan 0.000 0.451 219 E N 0.069 120.363 120.200 0.157 0.000 2.110 219 E HA 0.052 4.402 4.350 0.000 0.000 0.193 219 E C 2.169 178.869 176.600 0.167 0.000 0.988 219 E CA 1.044 57.593 56.400 0.247 0.000 0.804 219 E CB -0.729 29.170 29.700 0.333 0.000 0.745 219 E HN 0.592 nan 8.360 nan 0.000 0.458 220 A N 2.081 124.952 122.820 0.084 0.000 1.941 220 A HA -0.254 4.066 4.320 0.000 0.000 0.220 220 A C 1.149 178.730 177.584 -0.006 0.000 1.407 220 A CA 2.013 54.056 52.037 0.009 0.000 0.766 220 A CB -1.085 17.931 19.000 0.027 0.000 0.838 220 A HN 0.336 nan 8.150 nan 0.000 0.482 221 E N 0.555 120.757 120.200 0.005 0.000 2.257 221 E HA 0.329 4.680 4.350 0.000 0.000 0.278 221 E C -0.012 176.571 176.600 -0.029 0.000 1.049 221 E CA 0.698 57.085 56.400 -0.021 0.000 0.876 221 E CB 1.461 31.146 29.700 -0.026 0.000 1.035 221 E HN 0.753 nan 8.360 nan 0.000 0.419 222 E N 2.248 122.393 120.200 -0.091 0.000 1.119 222 E HA -0.018 4.332 4.350 0.000 0.000 0.202 222 E C -0.389 175.861 176.600 -0.583 0.000 0.912 222 E CA 0.221 56.433 56.400 -0.312 0.000 0.851 222 E CB -0.643 28.883 29.700 -0.291 0.000 4.846 222 E HN 0.519 nan 8.360 nan 0.000 0.582 223 W N 0.095 121.287 121.300 -0.181 0.000 3.336 223 W HA 0.629 5.289 4.660 -0.000 0.000 0.221 223 W C 0.880 177.254 176.519 -0.241 0.000 1.086 223 W CA 0.508 57.725 57.345 -0.213 0.000 1.457 223 W CB 1.207 30.462 29.460 -0.342 0.000 0.756 223 W HN 0.233 nan 8.180 nan 0.000 0.783 224 G N -0.033 108.737 108.800 -0.049 0.000 2.325 224 G HA2 0.433 4.393 3.960 0.000 0.000 0.295 224 G HA3 0.433 4.393 3.960 0.000 0.000 0.295 224 G C -0.101 174.705 174.900 -0.158 0.000 1.274 224 G CA -0.048 44.980 45.100 -0.121 0.000 0.857 224 G HN 0.741 nan 8.290 nan 0.000 0.499 225 V N -2.240 117.588 119.914 -0.144 0.000 2.887 225 V HA -0.005 4.115 4.120 0.000 0.000 0.186 225 V C 0.022 176.083 176.094 -0.054 0.000 2.554 225 V CA 1.339 63.581 62.300 -0.098 0.000 2.215 225 V CB -0.725 31.024 31.823 -0.123 0.000 1.115 225 V HN 1.689 nan 8.190 nan 0.000 0.483 226 D N 0.146 120.546 120.400 0.000 0.000 2.616 226 D HA 0.497 5.137 4.640 0.000 0.000 0.260 226 D C -0.054 176.282 176.300 0.061 0.000 1.158 226 D CA -0.250 53.764 54.000 0.022 0.000 1.085 226 D CB 1.099 41.914 40.800 0.026 0.000 1.222 226 D HN 0.849 nan 8.370 nan 0.000 0.626 227 D N -0.746 119.691 120.400 0.062 0.000 2.192 227 D HA -0.032 4.608 4.640 0.000 0.000 0.238 227 D C 0.218 176.594 176.300 0.127 0.000 1.348 227 D CA 1.486 55.535 54.000 0.082 0.000 0.938 227 D CB 0.071 40.907 40.800 0.060 0.000 1.256 227 D HN 0.711 nan 8.370 nan 0.000 0.529 228 D N -1.597 118.879 120.400 0.126 0.000 2.903 228 D HA -0.289 4.351 4.640 0.000 0.000 0.228 228 D C 0.437 176.965 176.300 0.379 0.000 1.178 228 D CA 1.101 55.215 54.000 0.189 0.000 0.740 228 D CB -0.485 40.410 40.800 0.158 0.000 1.077 228 D HN 0.241 nan 8.370 nan 0.000 0.419 229 Q N -1.500 118.526 119.800 0.376 0.000 2.445 229 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 229 Q C 2.178 178.579 176.000 0.669 0.000 0.806 229 Q CA 0.923 57.088 55.803 0.603 0.000 0.987 229 Q CB -0.151 28.817 28.738 0.382 0.000 1.248 229 Q HN 0.656 nan 8.270 nan 0.000 0.542 230 R N 1.631 122.351 120.500 0.367 0.000 2.091 230 R HA -0.115 4.225 4.340 0.000 0.000 0.238 230 R C 1.830 178.248 176.300 0.196 0.000 1.136 230 R CA 1.808 58.099 56.100 0.318 0.000 0.959 230 R CB -0.810 29.580 30.300 0.150 0.000 0.856 230 R HN 0.101 nan 8.270 nan 0.000 0.437 231 R N 0.272 120.718 120.500 -0.089 0.000 2.397 231 R HA -0.056 4.284 4.340 0.000 0.000 0.213 231 R C 0.187 176.092 176.300 -0.658 0.000 1.102 231 R CA 1.114 56.975 56.100 -0.398 0.000 1.040 231 R CB -0.368 29.576 30.300 -0.593 0.000 0.844 231 R HN 0.349 nan 8.270 nan 0.000 0.478 232 F N -0.416 119.551 119.950 0.027 0.000 2.698 232 F HA 0.410 4.937 4.527 0.000 0.000 0.304 232 F C -0.451 175.027 175.800 -0.536 0.000 1.108 232 F CA -0.884 56.980 58.000 -0.227 0.000 1.263 232 F CB 0.634 39.435 39.000 -0.332 0.000 1.013 232 F HN -0.171 nan 8.300 nan 0.000 0.532 233 F N 0.669 120.753 119.950 0.225 0.000 2.557 233 F HA 0.621 5.148 4.527 0.000 0.000 0.316 233 F C -0.406 175.622 175.800 0.380 0.000 1.141 233 F CA -1.664 56.509 58.000 0.288 0.000 0.922 233 F CB 2.014 41.099 39.000 0.142 0.000 1.194 233 F HN -0.264 nan 8.300 nan 0.000 0.443 234 V N 0.824 121.097 119.914 0.598 0.000 2.925 234 V HA 0.788 4.908 4.120 0.000 0.000 0.311 234 V C -0.992 175.242 176.094 0.234 0.000 1.104 234 V CA -1.188 61.356 62.300 0.406 0.000 0.954 234 V CB 2.036 34.007 31.823 0.246 0.000 1.022 234 V HN 0.847 nan 8.190 nan 0.000 0.427 235 R N 3.134 123.491 120.500 -0.238 0.000 2.445 235 R HA 0.641 4.981 4.340 0.000 0.000 0.308 235 R C -0.962 175.190 176.300 -0.247 0.000 0.961 235 R CA -0.492 55.181 56.100 -0.711 0.000 0.862 235 R CB 1.662 30.898 30.300 -1.773 0.000 1.144 235 R HN 0.716 nan 8.270 nan 0.000 0.447 236 F N 2.566 122.303 119.950 -0.355 0.000 2.137 236 F HA 0.683 5.210 4.527 0.000 0.000 0.238 236 F C 0.584 175.994 175.800 -0.650 0.000 0.875 236 F CA 0.384 58.211 58.000 -0.287 0.000 1.146 236 F CB 0.490 39.592 39.000 0.171 0.000 1.988 236 F HN 0.896 nan 8.300 nan 0.000 0.595 237 G N 0.118 108.025 108.800 -1.489 0.000 2.528 237 G HA2 0.201 4.161 3.960 0.000 0.000 0.681 237 G HA3 0.201 4.161 3.960 0.000 0.000 0.681 237 G C -2.306 171.869 174.900 -1.208 0.000 1.340 237 G CA -0.626 43.778 45.100 -1.159 0.000 0.855 237 G HN 0.651 nan 8.290 nan 0.000 0.649 238 V N 1.991 121.548 119.914 -0.595 0.000 2.348 238 V HA 0.500 4.620 4.120 0.000 0.000 0.270 238 V C 1.454 177.422 176.094 -0.210 0.000 1.037 238 V CA 0.783 62.764 62.300 -0.532 0.000 0.872 238 V CB 1.074 32.637 31.823 -0.432 0.000 1.002 238 V HN 1.171 nan 8.190 nan 0.000 0.464 239 S N 4.219 119.847 115.700 -0.119 0.000 2.425 239 S HA 0.116 4.586 4.470 0.000 0.000 0.225 239 S C 0.722 175.240 174.600 -0.137 0.000 1.024 239 S CA 0.692 58.882 58.200 -0.017 0.000 0.951 239 S CB 0.020 63.230 63.200 0.016 0.000 0.796 239 S HN 0.711 nan 8.310 nan 0.000 0.498 240 K N -0.147 120.103 120.400 -0.249 0.000 2.535 240 K HA 0.627 4.947 4.320 0.000 0.000 0.251 240 K C -1.301 175.157 176.600 -0.237 0.000 0.942 240 K CA -0.313 55.854 56.287 -0.199 0.000 0.798 240 K CB 1.688 34.102 32.500 -0.144 0.000 1.267 240 K HN 0.208 nan 8.250 nan 0.000 0.434 241 A N 2.418 125.162 122.820 -0.126 0.000 2.534 241 A HA 0.552 4.872 4.320 0.000 0.000 0.300 241 A C -0.920 176.582 177.584 -0.136 0.000 1.223 241 A CA -0.552 51.469 52.037 -0.027 0.000 0.666 241 A CB 1.171 20.206 19.000 0.058 0.000 1.316 241 A HN 0.752 nan 8.150 nan 0.000 0.468 242 N N -2.412 116.112 118.700 -0.295 0.000 2.160 242 N HA 0.192 4.932 4.740 0.000 0.000 0.242 242 N C -1.122 174.009 175.510 -0.632 0.000 1.204 242 N CA 0.718 53.391 53.050 -0.628 0.000 0.813 242 N CB 0.559 38.370 38.487 -1.127 0.000 1.384 242 N HN 0.595 nan 8.380 nan 0.000 0.476 243 Y N 0.268 120.664 120.300 0.159 0.000 2.562 243 Y HA 0.683 5.233 4.550 -0.000 0.000 0.343 243 Y C 1.025 177.040 175.900 0.191 0.000 1.025 243 Y CA -0.913 57.298 58.100 0.186 0.000 1.082 243 Y CB 1.326 39.924 38.460 0.229 0.000 1.264 243 Y HN 0.111 nan 8.280 nan 0.000 0.478 244 G N 0.053 109.037 108.800 0.306 0.000 2.730 244 G HA2 0.265 4.225 3.960 0.000 0.000 0.686 244 G HA3 0.265 4.225 3.960 0.000 0.000 0.686 244 G C -0.791 174.136 174.900 0.045 0.000 1.343 244 G CA -0.791 44.367 45.100 0.097 0.000 0.826 244 G HN 1.224 nan 8.290 nan 0.000 0.582 245 A N 1.545 124.366 122.820 0.002 0.000 2.491 245 A HA 0.648 4.968 4.320 0.000 0.000 0.261 245 A C -1.093 176.508 177.584 0.029 0.000 1.101 245 A CA -0.198 51.849 52.037 0.016 0.000 0.772 245 A CB -0.404 18.601 19.000 0.007 0.000 1.043 245 A HN 0.781 nan 8.150 nan 0.000 0.501 246 P HA -0.059 nan 4.420 nan 0.000 0.261 246 P C -0.640 176.697 177.300 0.062 0.000 1.158 246 P CA 0.690 63.812 63.100 0.037 0.000 0.758 246 P CB 0.044 31.749 31.700 0.007 0.000 0.763 247 F N 3.363 123.265 119.950 -0.081 0.000 2.411 247 F HA 0.504 5.031 4.527 0.000 0.000 0.355 247 F C 0.258 175.981 175.800 -0.129 0.000 1.117 247 F CA -0.718 57.221 58.000 -0.101 0.000 1.139 247 F CB 0.587 39.514 39.000 -0.123 0.000 1.120 247 F HN 0.331 nan 8.300 nan 0.000 0.493 248 A N 5.132 127.599 122.820 -0.588 0.000 2.409 248 A HA 0.253 4.573 4.320 0.000 0.000 0.262 248 A C -0.101 177.175 177.584 -0.515 0.000 1.113 248 A CA -0.711 51.066 52.037 -0.433 0.000 0.790 248 A CB -0.059 18.733 19.000 -0.347 0.000 1.046 248 A HN 0.755 nan 8.150 nan 0.000 0.496 249 D N 0.876 121.095 120.400 -0.301 0.000 2.406 249 D HA 0.225 4.865 4.640 0.000 0.000 0.234 249 D C 0.507 176.555 176.300 -0.420 0.000 1.196 249 D CA 1.021 54.817 54.000 -0.340 0.000 0.881 249 D CB 0.337 40.968 40.800 -0.283 0.000 1.205 249 D HN 0.548 nan 8.370 nan 0.000 0.453 250 R N -0.158 120.052 120.500 -0.482 0.000 2.799 250 R HA 0.497 4.837 4.340 0.000 0.000 0.270 250 R C -1.068 174.772 176.300 -0.766 0.000 1.010 250 R CA -0.892 54.879 56.100 -0.549 0.000 0.916 250 R CB 1.570 31.568 30.300 -0.504 0.000 1.228 250 R HN 0.390 nan 8.270 nan 0.000 0.469 251 W N 1.068 122.027 121.300 -0.568 0.000 2.632 251 W HA 0.529 5.189 4.660 -0.000 0.000 0.328 251 W C -0.804 175.438 176.519 -0.461 0.000 1.044 251 W CA -0.309 56.802 57.345 -0.390 0.000 1.225 251 W CB 1.290 30.586 29.460 -0.273 0.000 1.396 251 W HN 0.320 nan 8.180 nan 0.000 0.499 252 F N 1.719 121.903 119.950 0.389 0.000 2.577 252 F HA 0.548 5.076 4.527 0.000 0.000 0.318 252 F C 0.180 176.111 175.800 0.217 0.000 1.065 252 F CA -1.401 56.732 58.000 0.221 0.000 0.929 252 F CB 1.968 41.008 39.000 0.067 0.000 1.237 252 F HN 0.055 nan 8.300 nan 0.000 0.468 253 R N 1.425 122.099 120.500 0.289 0.000 2.460 253 R HA 0.424 4.764 4.340 0.000 0.000 0.303 253 R C -0.405 175.936 176.300 0.068 0.000 0.968 253 R CA -0.894 55.203 56.100 -0.004 0.000 0.889 253 R CB 1.286 31.635 30.300 0.083 0.000 1.123 253 R HN 0.702 nan 8.270 nan 0.000 0.455 254 R N 3.980 124.502 120.500 0.037 0.000 2.891 254 R HA 0.104 4.444 4.340 0.000 0.000 0.248 254 R C -0.257 176.175 176.300 0.219 0.000 1.439 254 R CA -0.092 56.074 56.100 0.110 0.000 1.288 254 R CB -0.249 30.119 30.300 0.113 0.000 1.212 254 R HN 0.707 nan 8.270 nan 0.000 0.605 255 H N 0.607 119.687 119.070 0.017 0.000 2.355 255 H HA -0.027 4.529 4.556 0.000 0.000 0.367 255 H C 0.022 175.385 175.328 0.057 0.000 1.912 255 H CA -0.655 55.415 56.048 0.036 0.000 1.424 255 H CB 0.613 30.433 29.762 0.097 0.000 1.612 255 H HN 0.474 nan 8.280 nan 0.000 0.557 256 D N -0.424 120.098 120.400 0.202 0.000 2.449 256 D HA 0.004 4.644 4.640 0.000 0.000 0.236 256 D C 1.379 177.767 176.300 0.148 0.000 1.149 256 D CA 1.330 55.417 54.000 0.145 0.000 0.878 256 D CB 0.676 41.546 40.800 0.118 0.000 1.198 256 D HN 0.854 nan 8.370 nan 0.000 0.446 257 G N 1.017 109.894 108.800 0.127 0.000 2.212 257 G HA2 -0.279 3.681 3.960 0.000 0.000 0.266 257 G HA3 -0.279 3.681 3.960 0.000 0.000 0.266 257 G C 1.086 176.032 174.900 0.077 0.000 0.978 257 G CA 0.631 45.801 45.100 0.117 0.000 0.632 257 G HN 1.340 nan 8.290 nan 0.000 0.537 258 G N -2.093 106.751 108.800 0.073 0.000 2.254 258 G HA2 -0.038 3.922 3.960 0.000 0.000 0.225 258 G HA3 -0.038 3.922 3.960 0.000 0.000 0.225 258 G C 0.754 175.637 174.900 -0.028 0.000 1.003 258 G CA 0.583 45.704 45.100 0.035 0.000 0.622 258 G HN 1.735 nan 8.290 nan 0.000 0.507 259 V N 2.224 122.100 119.914 -0.064 0.000 2.780 259 V HA 0.155 4.275 4.120 0.000 0.000 0.301 259 V C 1.133 177.075 176.094 -0.253 0.000 1.168 259 V CA 1.005 63.180 62.300 -0.208 0.000 1.305 259 V CB 0.591 32.206 31.823 -0.347 0.000 0.858 259 V HN 0.422 nan 8.190 nan 0.000 0.502 260 L N 6.265 127.285 121.223 -0.339 0.000 2.309 260 L HA 0.621 4.961 4.340 0.000 0.000 0.282 260 L C 0.155 176.785 176.870 -0.401 0.000 1.036 260 L CA -0.531 54.094 54.840 -0.359 0.000 0.806 260 L CB 1.281 43.050 42.059 -0.482 0.000 1.220 260 L HN 0.520 nan 8.230 nan 0.000 0.429 261 K N 2.786 123.020 120.400 -0.277 0.000 2.385 261 K HA 0.430 4.750 4.320 0.000 0.000 0.248 261 K C -2.051 174.730 176.600 0.301 0.000 0.955 261 K CA -1.991 54.228 56.287 -0.113 0.000 0.816 261 K CB 2.370 34.647 32.500 -0.372 0.000 1.250 261 K HN 0.037 nan 8.250 nan 0.000 0.434 262 P HA -0.259 nan 4.420 nan 0.000 0.208 262 P C -0.214 177.232 177.300 0.244 0.000 1.180 262 P CA 2.037 65.324 63.100 0.312 0.000 0.935 262 P CB 0.089 31.903 31.700 0.190 0.000 0.785 263 A N 0.000 122.953 122.820 0.221 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.187 52.037 0.250 0.000 0.836 263 A CB 0.000 19.208 19.000 0.347 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486