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 1m7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVLTQTPLS LPVRLGDQAS IScRSSSDGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ TTHVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 V N 1.292 121.201 119.914 -0.008 0.000 2.383 2 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 2 V C -0.193 175.907 176.094 0.011 0.000 1.036 2 V CA -0.560 61.744 62.300 0.006 0.000 0.889 2 V CB 1.150 33.003 31.823 0.049 0.000 0.985 2 V HN 0.323 nan 8.190 nan 0.000 0.459 3 V N 6.862 126.786 119.914 0.016 0.000 2.439 3 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 3 V C -0.026 176.082 176.094 0.023 0.000 1.039 3 V CA -0.433 61.881 62.300 0.024 0.000 0.913 3 V CB 1.566 33.406 31.823 0.028 0.000 0.983 3 V HN 0.633 nan 8.190 nan 0.000 0.460 4 L N 4.649 125.886 121.223 0.022 0.000 2.294 4 L HA 0.489 4.829 4.340 -0.000 0.000 0.283 4 L C 0.003 176.900 176.870 0.046 0.000 1.015 4 L CA -0.135 54.711 54.840 0.011 0.000 0.831 4 L CB 1.714 43.747 42.059 -0.043 0.000 1.217 4 L HN 0.586 nan 8.230 nan 0.000 0.420 5 T N 2.737 117.326 114.554 0.057 0.000 2.771 5 T HA 0.423 4.773 4.350 -0.000 0.000 0.281 5 T C -0.336 174.419 174.700 0.092 0.000 0.982 5 T CA -0.555 61.589 62.100 0.074 0.000 0.978 5 T CB 1.423 70.332 68.868 0.068 0.000 0.930 5 T HN 0.469 nan 8.240 nan 0.000 0.447 6 Q N 1.650 121.514 119.800 0.106 0.000 2.309 6 Q HA 0.687 5.027 4.340 -0.000 0.000 0.264 6 Q C -0.319 175.755 176.000 0.123 0.000 1.008 6 Q CA -1.029 54.859 55.803 0.142 0.000 0.853 6 Q CB 2.056 30.894 28.738 0.166 0.000 1.314 6 Q HN 0.769 nan 8.270 nan 0.000 0.448 7 T N -1.383 113.252 114.554 0.134 0.000 2.933 7 T HA 0.612 4.961 4.350 -0.000 0.000 0.305 7 T C -2.770 171.984 174.700 0.090 0.000 1.092 7 T CA -1.897 60.261 62.100 0.095 0.000 1.008 7 T CB 2.009 70.923 68.868 0.077 0.000 1.102 7 T HN 0.285 nan 8.240 nan 0.000 0.469 8 P HA 0.268 nan 4.420 nan 0.000 0.289 8 P C 0.633 177.966 177.300 0.056 0.000 1.299 8 P CA -0.717 62.413 63.100 0.050 0.000 0.766 8 P CB 0.999 32.719 31.700 0.034 0.000 1.226 9 L N -0.491 120.760 121.223 0.045 0.000 2.127 9 L HA 0.167 4.507 4.340 -0.000 0.000 0.203 9 L C 1.007 177.899 176.870 0.038 0.000 1.080 9 L CA 1.709 56.575 54.840 0.043 0.000 0.768 9 L CB -0.494 41.587 42.059 0.036 0.000 0.924 9 L HN 0.384 nan 8.230 nan 0.000 0.444 10 S N -0.858 114.863 115.700 0.034 0.000 2.526 10 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 10 S C -1.472 173.149 174.600 0.036 0.000 1.092 10 S CA -0.645 57.577 58.200 0.036 0.000 0.980 10 S CB 1.238 64.454 63.200 0.026 0.000 1.048 10 S HN 0.135 nan 8.310 nan 0.000 0.483 11 L N 5.933 127.182 121.223 0.044 0.000 2.491 11 L HA 0.696 5.036 4.340 -0.000 0.000 0.267 11 L C -2.936 173.960 176.870 0.044 0.000 0.971 11 L CA -1.484 53.376 54.840 0.034 0.000 0.857 11 L CB 1.960 44.030 42.059 0.018 0.000 1.226 11 L HN 0.401 nan 8.230 nan 0.000 0.408 12 P HA 0.535 nan 4.420 nan 0.000 0.288 12 P C -1.609 175.712 177.300 0.035 0.000 1.267 12 P CA -0.445 62.692 63.100 0.061 0.000 0.815 12 P CB 1.853 33.595 31.700 0.069 0.000 0.989 13 V N 3.663 123.597 119.914 0.033 0.000 2.924 13 V HA 0.363 4.483 4.120 -0.000 0.000 0.300 13 V C -0.844 175.247 176.094 -0.004 0.000 1.227 13 V CA -0.865 61.438 62.300 0.005 0.000 0.954 13 V CB 2.099 33.913 31.823 -0.015 0.000 1.055 13 V HN 0.421 nan 8.190 nan 0.000 0.429 14 R N 4.810 125.300 120.500 -0.016 0.000 2.582 14 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 14 R C -0.446 175.831 176.300 -0.038 0.000 1.078 14 R CA -0.544 55.537 56.100 -0.031 0.000 1.127 14 R CB 0.562 30.845 30.300 -0.029 0.000 1.038 14 R HN 0.619 nan 8.270 nan 0.000 0.500 15 L N 1.169 122.363 121.223 -0.047 0.000 2.506 15 L HA -0.010 4.329 4.340 -0.000 0.000 0.281 15 L C 1.602 178.446 176.870 -0.044 0.000 1.228 15 L CA 1.287 56.100 54.840 -0.044 0.000 0.850 15 L CB 0.295 42.325 42.059 -0.047 0.000 1.110 15 L HN 1.039 nan 8.230 nan 0.000 0.496 16 G N 0.736 109.508 108.800 -0.047 0.000 2.257 16 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 16 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 16 G C 0.339 175.205 174.900 -0.057 0.000 0.984 16 G CA 0.273 45.342 45.100 -0.051 0.000 0.626 16 G HN 0.679 nan 8.290 nan 0.000 0.540 17 D N 0.176 120.543 120.400 -0.054 0.000 2.447 17 D HA 0.497 5.137 4.640 -0.000 0.000 0.265 17 D C 0.677 176.934 176.300 -0.073 0.000 1.250 17 D CA 0.046 54.013 54.000 -0.055 0.000 1.046 17 D CB 0.502 41.276 40.800 -0.043 0.000 1.095 17 D HN 0.341 nan 8.370 nan 0.000 0.555 18 Q N -0.705 119.052 119.800 -0.073 0.000 2.241 18 Q HA 0.692 5.032 4.340 -0.000 0.000 0.262 18 Q C -1.056 174.890 176.000 -0.091 0.000 1.014 18 Q CA -0.764 54.983 55.803 -0.093 0.000 0.885 18 Q CB 2.086 30.772 28.738 -0.086 0.000 1.311 18 Q HN 0.404 nan 8.270 nan 0.000 0.461 19 A N 0.526 123.275 122.820 -0.119 0.000 2.547 19 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 19 A C -1.212 176.283 177.584 -0.149 0.000 1.056 19 A CA -0.650 51.315 52.037 -0.120 0.000 0.688 19 A CB 1.763 20.685 19.000 -0.130 0.000 1.282 19 A HN 0.459 nan 8.150 nan 0.000 0.400 20 S N 1.253 116.879 115.700 -0.123 0.000 2.647 20 S HA 0.630 5.099 4.470 -0.000 0.000 0.300 20 S C -0.710 173.826 174.600 -0.107 0.000 1.129 20 S CA -0.263 57.858 58.200 -0.132 0.000 1.029 20 S CB 0.690 63.838 63.200 -0.087 0.000 1.007 20 S HN 0.537 nan 8.310 nan 0.000 0.484 21 I N 3.082 123.556 120.570 -0.161 0.000 2.412 21 I HA 0.474 4.643 4.170 -0.000 0.000 0.296 21 I C 0.284 176.442 176.117 0.068 0.000 0.987 21 I CA -0.414 60.856 61.300 -0.051 0.000 1.180 21 I CB 1.951 39.900 38.000 -0.084 0.000 1.340 21 I HN 0.625 nan 8.210 nan 0.000 0.455 22 S N 4.649 120.485 115.700 0.227 0.000 2.568 22 S HA 0.682 5.152 4.470 -0.000 0.000 0.302 22 S C -0.862 174.001 174.600 0.440 0.000 1.082 22 S CA -0.738 57.664 58.200 0.336 0.000 1.009 22 S CB 2.035 65.344 63.200 0.183 0.000 1.069 22 S HN 0.769 nan 8.310 nan 0.000 0.500 23 c N 2.829 121.698 118.600 0.449 0.000 2.446 23 c HA 0.777 5.347 4.570 -0.000 0.000 0.329 23 c C -0.567 173.679 174.090 0.259 0.000 1.166 23 c CA -0.426 56.049 56.329 0.243 0.000 1.341 23 c CB 0.527 42.995 42.510 -0.071 0.000 1.970 23 c HN 1.151 nan 8.230 nan 0.000 0.452 24 R N 4.151 124.754 120.500 0.173 0.000 2.494 24 R HA 0.720 5.060 4.340 -0.000 0.000 0.305 24 R C -0.178 176.199 176.300 0.128 0.000 0.959 24 R CA 0.034 56.236 56.100 0.169 0.000 0.864 24 R CB 1.735 32.103 30.300 0.113 0.000 1.159 24 R HN 0.920 nan 8.270 nan 0.000 0.446 25 S N 1.777 117.571 115.700 0.155 0.000 2.651 25 S HA 0.162 4.632 4.470 -0.000 0.000 0.291 25 S C 0.959 175.608 174.600 0.081 0.000 1.141 25 S CA -0.273 57.986 58.200 0.098 0.000 1.027 25 S CB 1.809 65.070 63.200 0.101 0.000 1.043 25 S HN 0.747 nan 8.310 nan 0.000 0.530 26 S N 1.449 117.182 115.700 0.054 0.000 2.428 26 S HA -0.004 4.465 4.470 -0.000 0.000 0.230 26 S C 1.132 175.756 174.600 0.040 0.000 1.014 26 S CA 0.876 59.100 58.200 0.040 0.000 0.957 26 S CB -0.608 62.606 63.200 0.024 0.000 0.784 26 S HN 0.758 nan 8.310 nan 0.000 0.499 27 S N 1.245 116.991 115.700 0.076 0.000 3.113 27 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 27 S C 0.639 175.278 174.600 0.064 0.000 1.079 27 S CA 0.178 58.416 58.200 0.063 0.000 0.892 27 S CB -0.308 62.923 63.200 0.051 0.000 0.880 27 S HN 0.659 nan 8.310 nan 0.000 0.444 28 D N 2.458 122.908 120.400 0.082 0.000 2.332 28 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 28 D C 1.279 177.625 176.300 0.078 0.000 1.136 28 D CA 0.731 54.781 54.000 0.083 0.000 0.884 28 D CB -0.959 39.905 40.800 0.108 0.000 0.906 28 D HN 0.517 nan 8.370 nan 0.000 0.520 29 G N -0.133 108.708 108.800 0.069 0.000 2.168 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 29 G C -0.124 174.792 174.900 0.027 0.000 0.997 29 G CA 0.010 45.138 45.100 0.047 0.000 0.708 29 G HN 0.482 nan 8.290 nan 0.000 0.520 30 N N 0.097 118.818 118.700 0.036 0.000 2.405 30 N HA 0.484 5.223 4.740 -0.000 0.000 0.299 30 N C -0.685 174.750 175.510 -0.125 0.000 1.075 30 N CA -0.116 52.865 53.050 -0.116 0.000 0.884 30 N CB 1.476 39.777 38.487 -0.310 0.000 1.194 30 N HN 0.030 nan 8.380 nan 0.000 0.491 31 T N 2.470 116.907 114.554 -0.195 0.000 2.801 31 T HA 0.234 4.584 4.350 -0.000 0.000 0.306 31 T C -0.202 174.330 174.700 -0.279 0.000 1.020 31 T CA -0.277 61.759 62.100 -0.106 0.000 0.948 31 T CB -0.297 68.586 68.868 0.025 0.000 0.962 31 T HN 0.248 nan 8.240 nan 0.000 0.465 32 Y N 3.867 124.071 120.300 -0.160 0.000 2.724 32 Y HA 0.303 4.853 4.550 -0.001 0.000 0.354 32 Y C 0.302 175.767 175.900 -0.726 0.000 1.270 32 Y CA -0.779 57.174 58.100 -0.245 0.000 1.902 32 Y CB 0.005 38.411 38.460 -0.090 0.000 1.981 32 Y HN 0.310 nan 8.280 nan 0.000 0.428 33 L N 4.507 125.298 121.223 -0.719 0.000 2.305 33 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 33 L C -0.916 175.471 176.870 -0.806 0.000 1.013 33 L CA -0.328 53.976 54.840 -0.893 0.000 0.819 33 L CB 0.487 41.934 42.059 -1.019 0.000 1.227 33 L HN 0.450 nan 8.230 nan 0.000 0.417 34 H N 3.033 121.942 119.070 -0.269 0.000 2.771 34 H HA 0.435 4.991 4.556 0.001 0.000 0.367 34 H C -1.477 173.715 175.328 -0.227 0.000 1.172 34 H CA -0.540 55.410 56.048 -0.163 0.000 1.186 34 H CB 1.371 31.045 29.762 -0.146 0.000 1.790 34 H HN 0.552 nan 8.280 nan 0.000 0.556 35 W N 0.553 121.870 121.300 0.028 0.000 2.819 35 W HA 0.476 5.134 4.660 -0.002 0.000 0.337 35 W C -1.109 175.413 176.519 0.006 0.000 1.077 35 W CA -0.474 56.944 57.345 0.121 0.000 1.226 35 W CB 1.235 30.775 29.460 0.134 0.000 1.419 35 W HN 0.377 nan 8.180 nan 0.000 0.502 36 Y N 2.196 122.765 120.300 0.449 0.000 2.545 36 Y HA 0.650 5.199 4.550 -0.001 0.000 0.348 36 Y C -0.745 175.288 175.900 0.221 0.000 1.002 36 Y CA -1.390 56.884 58.100 0.290 0.000 1.039 36 Y CB 1.863 40.485 38.460 0.270 0.000 1.271 36 Y HN 0.178 nan 8.280 nan 0.000 0.467 37 L N 2.627 123.970 121.223 0.200 0.000 2.356 37 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 37 L C -0.990 175.863 176.870 -0.028 0.000 0.996 37 L CA -0.613 54.123 54.840 -0.173 0.000 0.822 37 L CB 1.839 43.673 42.059 -0.376 0.000 1.256 37 L HN 0.740 nan 8.230 nan 0.000 0.413 38 Q N 4.686 124.462 119.800 -0.041 0.000 2.454 38 Q HA 0.383 4.723 4.340 -0.000 0.000 0.255 38 Q C -0.995 174.991 176.000 -0.023 0.000 1.034 38 Q CA -0.588 55.237 55.803 0.038 0.000 0.736 38 Q CB 0.893 29.738 28.738 0.178 0.000 1.210 38 Q HN 0.646 nan 8.270 nan 0.000 0.500 39 K N 3.485 123.868 120.400 -0.029 0.000 2.276 39 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 39 K C -2.359 174.243 176.600 0.005 0.000 1.001 39 K CA -1.569 54.706 56.287 -0.020 0.000 0.927 39 K CB 0.138 32.633 32.500 -0.008 0.000 0.969 39 K HN 0.451 nan 8.250 nan 0.000 0.490 40 P HA -0.106 nan 4.420 nan 0.000 0.261 40 P C 0.035 177.347 177.300 0.021 0.000 1.173 40 P CA 0.935 64.048 63.100 0.022 0.000 0.760 40 P CB 0.240 31.953 31.700 0.022 0.000 0.783 41 G N 1.896 110.710 108.800 0.023 0.000 2.338 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 41 G C -0.271 174.635 174.900 0.010 0.000 1.040 41 G CA -0.110 45.000 45.100 0.017 0.000 1.004 41 G HN 0.600 nan 8.290 nan 0.000 0.509 42 Q N -1.122 118.683 119.800 0.008 0.000 2.482 42 Q HA 0.536 4.876 4.340 -0.000 0.000 0.286 42 Q C 0.075 176.072 176.000 -0.005 0.000 1.007 42 Q CA -0.343 55.462 55.803 0.003 0.000 0.801 42 Q CB 1.845 30.589 28.738 0.009 0.000 1.455 42 Q HN 0.736 nan 8.270 nan 0.000 0.398 43 S N 0.963 116.655 115.700 -0.012 0.000 2.580 43 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 43 S C -2.129 172.462 174.600 -0.014 0.000 1.329 43 S CA -0.889 57.292 58.200 -0.032 0.000 1.036 43 S CB 0.407 63.588 63.200 -0.032 0.000 0.919 43 S HN 0.318 nan 8.310 nan 0.000 0.515 44 P HA 0.263 nan 4.420 nan 0.000 0.270 44 P C -1.005 176.359 177.300 0.106 0.000 1.223 44 P CA -0.338 62.772 63.100 0.016 0.000 0.785 44 P CB 0.391 32.013 31.700 -0.130 0.000 0.923 45 K N 0.848 121.382 120.400 0.224 0.000 2.427 45 K HA 0.392 4.711 4.320 -0.000 0.000 0.252 45 K C -0.731 176.031 176.600 0.270 0.000 0.931 45 K CA -1.134 55.288 56.287 0.225 0.000 0.793 45 K CB 1.847 34.410 32.500 0.105 0.000 1.211 45 K HN 0.258 nan 8.250 nan 0.000 0.426 46 L N 4.219 125.479 121.223 0.062 0.000 2.410 46 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 46 L C 0.112 176.905 176.870 -0.130 0.000 1.144 46 L CA 0.612 55.226 54.840 -0.376 0.000 0.863 46 L CB 0.153 41.806 42.059 -0.676 0.000 1.140 46 L HN 0.745 nan 8.230 nan 0.000 0.463 47 L N 5.013 126.168 121.223 -0.113 0.000 2.453 47 L HA 0.317 4.656 4.340 -0.000 0.000 0.190 47 L C -0.053 176.875 176.870 0.096 0.000 1.093 47 L CA -0.076 54.750 54.840 -0.024 0.000 0.834 47 L CB 0.068 42.063 42.059 -0.106 0.000 1.090 47 L HN 0.413 nan 8.230 nan 0.000 0.489 48 I N -0.019 120.622 120.570 0.119 0.000 2.569 48 I HA 0.293 4.462 4.170 -0.000 0.000 0.296 48 I C -1.077 175.172 176.117 0.220 0.000 1.028 48 I CA -0.656 60.748 61.300 0.173 0.000 1.082 48 I CB 1.635 39.765 38.000 0.218 0.000 1.264 48 I HN 0.057 nan 8.210 nan 0.000 0.429 49 Y N 2.218 122.593 120.300 0.125 0.000 2.462 49 Y HA 0.581 5.132 4.550 0.000 0.000 0.346 49 Y C 0.013 176.022 175.900 0.182 0.000 0.976 49 Y CA -1.534 56.670 58.100 0.174 0.000 1.044 49 Y CB 1.443 39.903 38.460 0.000 0.000 1.230 49 Y HN 0.606 nan 8.280 nan 0.000 0.455 50 K N 3.624 124.213 120.400 0.316 0.000 3.393 50 K HA -0.216 4.104 4.320 -0.000 0.000 0.272 50 K C 0.280 176.850 176.600 -0.049 0.000 1.004 50 K CA 0.734 57.023 56.287 0.002 0.000 0.764 50 K CB -1.470 31.002 32.500 -0.045 0.000 1.373 50 K HN 0.925 nan 8.250 nan 0.000 0.458 51 V N -2.995 116.918 119.914 -0.002 0.000 0.489 51 V HA -0.477 3.642 4.120 -0.000 0.000 0.092 51 V C 1.349 177.525 176.094 0.137 0.000 2.367 51 V CA 2.678 65.054 62.300 0.126 0.000 3.630 51 V CB -1.449 30.473 31.823 0.165 0.000 0.914 51 V HN 0.900 nan 8.190 nan 0.000 0.957 52 S N -1.362 114.344 115.700 0.011 0.000 2.733 52 S HA 0.253 4.723 4.470 -0.000 0.000 0.247 52 S C 0.197 174.730 174.600 -0.112 0.000 1.043 52 S CA 0.048 58.237 58.200 -0.018 0.000 1.066 52 S CB 0.152 63.347 63.200 -0.010 0.000 1.045 52 S HN 0.701 nan 8.310 nan 0.000 0.586 53 N N 2.648 121.168 118.700 -0.300 0.000 2.488 53 N HA 0.274 5.013 4.740 -0.000 0.000 0.274 53 N C -0.594 174.727 175.510 -0.314 0.000 1.111 53 N CA -0.116 52.642 53.050 -0.486 0.000 0.974 53 N CB 0.893 38.657 38.487 -1.206 0.000 1.089 53 N HN 0.340 nan 8.380 nan 0.000 0.465 54 R N 1.141 121.605 120.500 -0.060 0.000 2.410 54 R HA 0.268 4.608 4.340 -0.000 0.000 0.288 54 R C -0.077 176.412 176.300 0.315 0.000 1.051 54 R CA -0.518 55.658 56.100 0.126 0.000 1.021 54 R CB 0.815 31.187 30.300 0.120 0.000 1.032 54 R HN 0.431 nan 8.270 nan 0.000 0.481 55 F N 0.609 120.685 119.950 0.209 0.000 2.368 55 F HA 0.161 4.687 4.527 -0.000 0.000 0.315 55 F C 0.399 176.264 175.800 0.109 0.000 1.145 55 F CA -0.237 57.890 58.000 0.211 0.000 1.095 55 F CB 1.084 40.156 39.000 0.119 0.000 1.286 55 F HN 0.405 nan 8.300 nan 0.000 0.530 56 S N 1.731 116.927 115.700 -0.840 0.000 2.642 56 S HA 0.274 4.744 4.470 -0.000 0.000 0.308 56 S C 0.988 175.480 174.600 -0.181 0.000 1.255 56 S CA 1.002 58.884 58.200 -0.530 0.000 1.057 56 S CB -0.350 62.397 63.200 -0.756 0.000 0.785 56 S HN 1.345 nan 8.310 nan 0.000 0.500 57 G N 1.732 110.482 108.800 -0.083 0.000 2.196 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.268 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.268 57 G C 0.204 175.138 174.900 0.057 0.000 0.975 57 G CA 0.267 45.364 45.100 -0.004 0.000 0.648 57 G HN 0.786 nan 8.290 nan 0.000 0.538 58 V N 2.123 122.085 119.914 0.080 0.000 2.555 58 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 58 V C -0.933 175.278 176.094 0.195 0.000 1.044 58 V CA -1.112 61.274 62.300 0.142 0.000 1.026 58 V CB 1.135 33.038 31.823 0.134 0.000 0.981 58 V HN 0.161 nan 8.190 nan 0.000 0.480 59 P HA 0.211 nan 4.420 nan 0.000 0.273 59 P C -0.018 177.388 177.300 0.177 0.000 1.250 59 P CA -0.429 62.792 63.100 0.202 0.000 0.793 59 P CB 0.501 32.312 31.700 0.185 0.000 1.011 60 D N -0.436 120.001 120.400 0.062 0.000 2.350 60 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 60 D C 1.434 177.701 176.300 -0.054 0.000 0.968 60 D CA 0.717 54.729 54.000 0.020 0.000 0.894 60 D CB -0.366 40.430 40.800 -0.007 0.000 0.909 60 D HN 0.295 nan 8.370 nan 0.000 0.520 61 R N -0.041 120.365 120.500 -0.158 0.000 2.200 61 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 61 R C -0.038 175.930 176.300 -0.552 0.000 1.127 61 R CA 0.511 56.370 56.100 -0.402 0.000 0.989 61 R CB -0.274 29.671 30.300 -0.591 0.000 0.869 61 R HN 0.215 nan 8.270 nan 0.000 0.459 62 F N 0.321 120.252 119.950 -0.032 0.000 2.405 62 F HA 0.259 4.785 4.527 -0.001 0.000 0.355 62 F C 0.445 176.203 175.800 -0.069 0.000 1.121 62 F CA -0.511 57.456 58.000 -0.056 0.000 1.112 62 F CB 1.639 40.634 39.000 -0.008 0.000 1.126 62 F HN -0.246 nan 8.300 nan 0.000 0.481 63 S N 2.185 117.897 115.700 0.019 0.000 2.536 63 S HA 0.872 5.342 4.470 -0.000 0.000 0.287 63 S C -0.506 174.053 174.600 -0.067 0.000 1.101 63 S CA -0.523 57.664 58.200 -0.023 0.000 0.950 63 S CB 1.466 64.633 63.200 -0.055 0.000 1.056 63 S HN 0.906 nan 8.310 nan 0.000 0.481 64 G N 2.003 110.789 108.800 -0.024 0.000 2.590 64 G HA2 0.610 4.570 3.960 -0.000 0.000 0.310 64 G HA3 0.610 4.570 3.960 -0.000 0.000 0.310 64 G C -0.632 174.313 174.900 0.074 0.000 1.347 64 G CA -0.470 44.636 45.100 0.011 0.000 0.963 64 G HN 1.057 nan 8.290 nan 0.000 0.494 65 S N 0.566 116.334 115.700 0.114 0.000 2.709 65 S HA 0.969 5.439 4.470 -0.000 0.000 0.302 65 S C -0.100 174.606 174.600 0.177 0.000 1.127 65 S CA -0.450 57.810 58.200 0.100 0.000 0.905 65 S CB 2.287 65.503 63.200 0.027 0.000 1.151 65 S HN 1.723 nan 8.310 nan 0.000 0.510 66 G N -0.814 108.005 108.800 0.032 0.000 2.673 66 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 66 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 66 G C -1.479 173.236 174.900 -0.307 0.000 1.450 66 G CA -0.473 44.482 45.100 -0.241 0.000 0.837 66 G HN 1.162 nan 8.290 nan 0.000 0.505 67 S N 0.064 115.462 115.700 -0.503 0.000 2.387 67 S HA 0.566 5.036 4.470 -0.000 0.000 0.211 67 S C 0.844 175.265 174.600 -0.299 0.000 1.055 67 S CA 0.875 58.905 58.200 -0.284 0.000 1.133 67 S CB -0.136 62.959 63.200 -0.174 0.000 1.235 67 S HN 2.720 nan 8.310 nan 0.000 0.425 68 G N 3.554 112.213 108.800 -0.235 0.000 3.031 68 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.289 68 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.289 68 G C 0.890 175.702 174.900 -0.146 0.000 1.393 68 G CA 1.223 46.242 45.100 -0.134 0.000 1.010 68 G HN 1.751 nan 8.290 nan 0.000 0.579 69 T N -1.691 112.784 114.554 -0.132 0.000 3.040 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.266 69 T C -0.140 174.545 174.700 -0.026 0.000 1.005 69 T CA 0.928 63.045 62.100 0.029 0.000 0.906 69 T CB 0.590 69.509 68.868 0.084 0.000 1.082 69 T HN 0.446 nan 8.240 nan 0.000 0.531 70 D N 1.288 121.505 120.400 -0.306 0.000 2.256 70 D HA 0.572 5.212 4.640 -0.000 0.000 0.240 70 D C -1.011 175.014 176.300 -0.458 0.000 1.062 70 D CA -0.252 53.642 54.000 -0.177 0.000 0.832 70 D CB 1.308 42.051 40.800 -0.095 0.000 1.135 70 D HN 0.222 nan 8.370 nan 0.000 0.484 71 F N 0.048 120.082 119.950 0.141 0.000 2.593 71 F HA 0.535 5.063 4.527 0.002 0.000 0.320 71 F C 0.513 176.530 175.800 0.362 0.000 1.060 71 F CA -0.565 57.577 58.000 0.236 0.000 0.940 71 F CB 2.330 41.484 39.000 0.256 0.000 1.268 71 F HN -0.047 nan 8.300 nan 0.000 0.475 72 T N 2.212 117.054 114.554 0.480 0.000 2.923 72 T HA 0.547 4.897 4.350 -0.000 0.000 0.311 72 T C -1.908 172.677 174.700 -0.192 0.000 1.183 72 T CA -0.514 61.692 62.100 0.178 0.000 1.020 72 T CB 2.102 70.999 68.868 0.048 0.000 1.165 72 T HN 0.486 nan 8.240 nan 0.000 0.482 73 L N 2.703 123.527 121.223 -0.665 0.000 2.333 73 L HA 0.825 5.165 4.340 -0.000 0.000 0.280 73 L C -0.659 175.950 176.870 -0.435 0.000 1.004 73 L CA -0.498 53.842 54.840 -0.833 0.000 0.820 73 L CB 1.264 42.437 42.059 -1.476 0.000 1.247 73 L HN 0.470 nan 8.230 nan 0.000 0.416 74 K N 4.814 125.047 120.400 -0.277 0.000 2.207 74 K HA 0.720 5.040 4.320 -0.000 0.000 0.255 74 K C -1.379 175.088 176.600 -0.220 0.000 0.941 74 K CA -0.289 55.872 56.287 -0.210 0.000 0.825 74 K CB 1.199 33.608 32.500 -0.151 0.000 1.119 74 K HN 0.628 nan 8.250 nan 0.000 0.430 75 I N 2.981 123.403 120.570 -0.247 0.000 2.542 75 I HA 0.211 4.380 4.170 -0.000 0.000 0.278 75 I C -0.539 175.415 176.117 -0.271 0.000 1.069 75 I CA -0.606 60.486 61.300 -0.345 0.000 1.100 75 I CB 1.767 39.568 38.000 -0.332 0.000 1.204 75 I HN 0.476 nan 8.210 nan 0.000 0.470 76 S N 3.762 119.307 115.700 -0.258 0.000 2.645 76 S HA 0.411 4.880 4.470 -0.000 0.000 0.266 76 S C 0.681 175.165 174.600 -0.194 0.000 1.258 76 S CA -0.593 57.497 58.200 -0.183 0.000 0.990 76 S CB 0.618 63.730 63.200 -0.147 0.000 0.967 76 S HN 0.655 nan 8.310 nan 0.000 0.556 77 R N -0.497 119.922 120.500 -0.136 0.000 3.301 77 R HA -0.145 4.195 4.340 -0.000 0.000 0.249 77 R C -0.524 175.703 176.300 -0.122 0.000 0.964 77 R CA -0.139 55.892 56.100 -0.115 0.000 0.653 77 R CB -2.277 27.958 30.300 -0.108 0.000 1.043 77 R HN 0.306 nan 8.270 nan 0.000 0.454 78 V N 1.261 121.105 119.914 -0.116 0.000 2.928 78 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 78 V C 1.129 177.195 176.094 -0.047 0.000 1.105 78 V CA 1.099 63.346 62.300 -0.088 0.000 1.223 78 V CB 0.772 32.555 31.823 -0.067 0.000 0.930 78 V HN 0.480 nan 8.190 nan 0.000 0.499 79 E N 3.048 123.240 120.200 -0.013 0.000 2.460 79 E HA 0.707 5.056 4.350 -0.000 0.000 0.277 79 E C 0.696 177.309 176.600 0.023 0.000 1.010 79 E CA -0.349 56.051 56.400 -0.000 0.000 0.838 79 E CB 1.467 31.168 29.700 0.001 0.000 1.448 79 E HN 0.440 nan 8.360 nan 0.000 0.462 80 A N 0.862 123.688 122.820 0.011 0.000 1.894 80 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 80 A C 1.780 179.385 177.584 0.035 0.000 1.237 80 A CA 2.203 54.247 52.037 0.010 0.000 0.660 80 A CB -0.999 18.002 19.000 0.001 0.000 0.835 80 A HN 0.675 nan 8.150 nan 0.000 0.461 81 E N 0.101 120.332 120.200 0.052 0.000 2.463 81 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 81 E C 0.639 177.307 176.600 0.114 0.000 1.045 81 E CA 0.954 57.396 56.400 0.071 0.000 0.872 81 E CB -0.362 29.383 29.700 0.075 0.000 0.797 81 E HN 0.614 nan 8.360 nan 0.000 0.538 82 D N 0.468 120.959 120.400 0.152 0.000 2.349 82 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 82 D C 0.728 177.180 176.300 0.253 0.000 1.029 82 D CA 0.080 54.236 54.000 0.260 0.000 0.879 82 D CB -0.293 40.680 40.800 0.290 0.000 0.906 82 D HN 0.185 nan 8.370 nan 0.000 0.528 83 L N -1.092 120.216 121.223 0.142 0.000 2.426 83 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 83 L C 0.694 177.608 176.870 0.073 0.000 1.169 83 L CA 0.125 55.037 54.840 0.120 0.000 0.836 83 L CB 0.858 42.950 42.059 0.055 0.000 1.112 83 L HN 0.013 nan 8.230 nan 0.000 0.465 84 G N 1.313 110.155 108.800 0.069 0.000 2.356 84 G HA2 0.333 4.293 3.960 -0.000 0.000 0.288 84 G HA3 0.333 4.293 3.960 -0.000 0.000 0.288 84 G C -1.652 173.212 174.900 -0.060 0.000 1.302 84 G CA -0.444 44.636 45.100 -0.033 0.000 0.887 84 G HN 0.664 nan 8.290 nan 0.000 0.521 85 V N 0.485 120.307 119.914 -0.154 0.000 2.472 85 V HA 0.612 4.732 4.120 -0.000 0.000 0.290 85 V C -0.876 174.979 176.094 -0.399 0.000 1.037 85 V CA -0.554 61.619 62.300 -0.212 0.000 0.908 85 V CB 1.135 32.802 31.823 -0.259 0.000 0.985 85 V HN 0.569 nan 8.190 nan 0.000 0.454 86 Y N 4.039 124.209 120.300 -0.216 0.000 2.341 86 Y HA 0.667 5.218 4.550 0.000 0.000 0.337 86 Y C -0.249 175.577 175.900 -0.123 0.000 1.014 86 Y CA -0.559 57.529 58.100 -0.020 0.000 1.111 86 Y CB 1.393 39.937 38.460 0.139 0.000 1.194 86 Y HN 0.489 nan 8.280 nan 0.000 0.462 87 F N 1.854 122.073 119.950 0.448 0.000 2.538 87 F HA 0.662 5.188 4.527 -0.001 0.000 0.325 87 F C -0.277 175.696 175.800 0.287 0.000 1.066 87 F CA -1.085 57.121 58.000 0.343 0.000 0.946 87 F CB 1.495 40.661 39.000 0.277 0.000 1.199 87 F HN 0.501 nan 8.300 nan 0.000 0.473 88 c N 0.476 119.170 118.600 0.156 0.000 2.455 88 c HA 0.928 5.498 4.570 -0.000 0.000 0.320 88 c C -0.357 173.615 174.090 -0.197 0.000 1.226 88 c CA -0.840 55.220 56.329 -0.449 0.000 1.569 88 c CB 0.314 42.096 42.510 -1.213 0.000 2.200 88 c HN 0.905 nan 8.230 nan 0.000 0.491 89 S N 2.075 117.621 115.700 -0.257 0.000 2.661 89 S HA 0.925 5.395 4.470 -0.000 0.000 0.285 89 S C -1.367 172.981 174.600 -0.420 0.000 1.138 89 S CA -0.578 57.407 58.200 -0.359 0.000 0.855 89 S CB 1.818 64.712 63.200 -0.510 0.000 1.136 89 S HN 1.221 nan 8.310 nan 0.000 0.484 90 Q N -0.745 118.813 119.800 -0.403 0.000 2.331 90 Q HA 0.688 5.027 4.340 -0.000 0.000 0.272 90 Q C -0.453 175.416 176.000 -0.219 0.000 1.062 90 Q CA -0.605 54.990 55.803 -0.346 0.000 0.806 90 Q CB 1.378 29.939 28.738 -0.294 0.000 1.312 90 Q HN 0.764 nan 8.270 nan 0.000 0.431 91 T N -2.548 111.940 114.554 -0.109 0.000 3.200 91 T HA 0.182 4.531 4.350 -0.000 0.000 0.284 91 T C 0.542 175.092 174.700 -0.249 0.000 1.009 91 T CA 0.178 62.218 62.100 -0.100 0.000 0.907 91 T CB 0.113 68.998 68.868 0.028 0.000 1.120 91 T HN 0.540 nan 8.240 nan 0.000 0.534 92 T N 1.747 116.134 114.554 -0.278 0.000 2.904 92 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 92 T C 0.633 174.937 174.700 -0.660 0.000 1.059 92 T CA 1.091 62.907 62.100 -0.473 0.000 1.137 92 T CB -0.071 68.507 68.868 -0.484 0.000 0.879 92 T HN 0.592 nan 8.240 nan 0.000 0.467 93 H N -0.965 118.052 119.070 -0.089 0.000 4.003 93 H HA 0.440 4.996 4.556 -0.001 0.000 0.368 93 H C -0.140 175.141 175.328 -0.078 0.000 1.587 93 H CA -0.891 55.113 56.048 -0.073 0.000 1.281 93 H CB -0.187 29.546 29.762 -0.050 0.000 1.104 93 H HN -0.182 nan 8.280 nan 0.000 0.776 94 V N 4.554 124.531 119.914 0.105 0.000 2.450 94 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 94 V C -1.764 174.329 176.094 -0.002 0.000 1.019 94 V CA -0.734 61.581 62.300 0.026 0.000 1.062 94 V CB 0.087 31.923 31.823 0.022 0.000 0.979 94 V HN 0.457 nan 8.190 nan 0.000 0.477 98 F N 0.235 120.153 119.950 -0.054 0.000 2.598 98 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 98 F C 1.133 176.939 175.800 0.010 0.000 1.057 98 F CA -0.392 57.578 58.000 -0.050 0.000 0.957 98 F CB 1.912 40.827 39.000 -0.141 0.000 1.278 98 F HN 1.074 nan 8.300 nan 0.000 0.484 99 G N -0.222 108.742 108.800 0.274 0.000 2.476 99 G HA2 0.413 4.373 3.960 -0.000 0.000 0.286 99 G HA3 0.413 4.373 3.960 -0.000 0.000 0.286 99 G C 0.909 176.024 174.900 0.358 0.000 1.177 99 G CA -0.232 45.006 45.100 0.229 0.000 0.870 99 G HN 0.934 nan 8.290 nan 0.000 0.528 100 G N -0.470 108.474 108.800 0.240 0.000 2.450 100 G HA2 0.383 4.342 3.960 -0.000 0.000 0.220 100 G HA3 0.383 4.342 3.960 -0.000 0.000 0.220 100 G C 1.065 176.133 174.900 0.280 0.000 1.130 100 G CA 1.130 46.373 45.100 0.238 0.000 0.760 100 G HN 2.073 nan 8.290 nan 0.000 0.557 101 G N -2.866 106.020 108.800 0.144 0.000 2.587 101 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 101 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 101 G C -0.699 174.135 174.900 -0.111 0.000 1.236 101 G CA -0.323 44.611 45.100 -0.277 0.000 0.820 101 G HN 0.780 nan 8.290 nan 0.000 0.645 102 T N 0.670 115.142 114.554 -0.136 0.000 3.011 102 T HA 0.494 4.843 4.350 -0.000 0.000 0.303 102 T C -0.244 174.480 174.700 0.040 0.000 0.997 102 T CA -0.657 61.451 62.100 0.014 0.000 1.007 102 T CB 1.716 70.643 68.868 0.098 0.000 1.017 102 T HN 0.759 nan 8.240 nan 0.000 0.443 103 K N 3.776 124.200 120.400 0.039 0.000 2.292 103 K HA 0.386 4.706 4.320 -0.000 0.000 0.290 103 K C -0.419 176.245 176.600 0.108 0.000 1.083 103 K CA -0.604 55.722 56.287 0.065 0.000 0.918 103 K CB -0.122 32.408 32.500 0.049 0.000 1.089 103 K HN 0.607 nan 8.250 nan 0.000 0.473 104 L N 3.710 125.041 121.223 0.180 0.000 2.313 104 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 104 L C -0.374 176.577 176.870 0.134 0.000 1.092 104 L CA 0.015 54.954 54.840 0.166 0.000 0.831 104 L CB 0.524 42.743 42.059 0.267 0.000 1.159 104 L HN 0.737 nan 8.230 nan 0.000 0.442 105 E N 5.641 125.906 120.200 0.108 0.000 2.171 105 E HA 0.296 4.646 4.350 -0.000 0.000 0.271 105 E C -0.958 175.707 176.600 0.109 0.000 0.916 105 E CA -0.962 55.511 56.400 0.122 0.000 0.774 105 E CB 1.467 31.259 29.700 0.153 0.000 1.128 105 E HN 0.518 nan 8.360 nan 0.000 0.403 106 I N 4.050 124.674 120.570 0.091 0.000 2.396 106 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 106 I C 0.276 176.414 176.117 0.035 0.000 1.056 106 I CA -0.301 61.020 61.300 0.036 0.000 1.365 106 I CB 0.490 38.479 38.000 -0.019 0.000 1.407 106 I HN 0.420 nan 8.210 nan 0.000 0.509 107 K N 8.476 128.884 120.400 0.013 0.000 2.285 107 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 107 K C -0.209 176.269 176.600 -0.203 0.000 1.072 107 K CA -0.298 55.995 56.287 0.010 0.000 0.913 107 K CB 0.617 33.153 32.500 0.061 0.000 1.067 107 K HN 0.716 nan 8.250 nan 0.000 0.479 108 R N 2.233 122.389 120.500 -0.574 0.000 2.885 108 R HA 0.774 5.114 4.340 -0.000 0.000 0.260 108 R C -0.986 175.088 176.300 -0.377 0.000 1.107 108 R CA -1.205 54.601 56.100 -0.490 0.000 0.978 108 R CB 0.540 30.525 30.300 -0.525 0.000 1.227 108 R HN 0.399 nan 8.270 nan 0.000 0.473 109 A N 1.208 123.919 122.820 -0.182 0.000 2.477 109 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 109 A C -0.610 177.018 177.584 0.073 0.000 1.078 109 A CA -0.296 51.723 52.037 -0.029 0.000 0.770 109 A CB -0.237 18.756 19.000 -0.012 0.000 1.011 109 A HN 0.664 nan 8.150 nan 0.000 0.494 110 D N 0.564 121.069 120.400 0.175 0.000 2.515 110 D HA 0.346 4.986 4.640 -0.000 0.000 0.232 110 D C 0.257 176.700 176.300 0.239 0.000 1.157 110 D CA 1.752 55.909 54.000 0.262 0.000 0.871 110 D CB 0.474 41.355 40.800 0.134 0.000 1.200 110 D HN 0.775 nan 8.370 nan 0.000 0.466 111 A N 0.744 123.774 122.820 0.351 0.000 2.422 111 A HA 0.696 5.016 4.320 -0.000 0.000 0.302 111 A C -0.638 177.166 177.584 0.367 0.000 1.041 111 A CA -0.679 51.538 52.037 0.301 0.000 0.708 111 A CB 1.624 20.798 19.000 0.291 0.000 1.257 111 A HN 0.545 nan 8.150 nan 0.000 0.414 112 A N 4.111 127.079 122.820 0.246 0.000 2.320 112 A HA 0.704 5.024 4.320 -0.000 0.000 0.287 112 A C -2.118 175.551 177.584 0.142 0.000 1.181 112 A CA -1.432 50.734 52.037 0.215 0.000 0.831 112 A CB -0.306 18.770 19.000 0.126 0.000 1.102 112 A HN 0.624 nan 8.150 nan 0.000 0.513 113 P HA 0.155 nan 4.420 nan 0.000 0.270 113 P C -0.467 176.782 177.300 -0.084 0.000 1.223 113 P CA 0.179 63.215 63.100 -0.107 0.000 0.785 113 P CB 0.605 32.015 31.700 -0.483 0.000 0.923 114 T N 1.178 115.674 114.554 -0.097 0.000 2.977 114 T HA 0.276 4.626 4.350 -0.000 0.000 0.346 114 T C 0.049 174.686 174.700 -0.105 0.000 1.140 114 T CA -0.441 61.621 62.100 -0.062 0.000 1.040 114 T CB 0.283 69.152 68.868 0.001 0.000 1.046 114 T HN 0.082 nan 8.240 nan 0.000 0.494 115 V N 3.253 123.097 119.914 -0.117 0.000 2.614 115 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 115 V C 0.440 176.487 176.094 -0.078 0.000 1.049 115 V CA -0.176 62.050 62.300 -0.123 0.000 1.038 115 V CB 1.215 32.948 31.823 -0.150 0.000 0.980 115 V HN 0.882 nan 8.190 nan 0.000 0.481 116 S N 4.496 120.158 115.700 -0.063 0.000 2.541 116 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 116 S C -0.732 173.699 174.600 -0.283 0.000 1.112 116 S CA -0.454 57.636 58.200 -0.184 0.000 0.925 116 S CB 1.952 65.065 63.200 -0.145 0.000 1.067 116 S HN 0.676 nan 8.310 nan 0.000 0.479 117 I N 2.724 123.045 120.570 -0.416 0.000 2.498 117 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 117 I C -1.961 173.893 176.117 -0.438 0.000 1.032 117 I CA -1.014 60.148 61.300 -0.230 0.000 1.073 117 I CB 0.864 38.897 38.000 0.056 0.000 1.251 117 I HN 0.560 nan 8.210 nan 0.000 0.426 118 F N 8.428 128.399 119.950 0.035 0.000 2.467 118 F HA 0.574 5.100 4.527 -0.000 0.000 0.336 118 F C -2.144 173.507 175.800 -0.247 0.000 1.123 118 F CA -2.210 55.727 58.000 -0.105 0.000 0.964 118 F CB 1.218 40.171 39.000 -0.078 0.000 1.136 118 F HN 0.246 nan 8.300 nan 0.000 0.447 119 P HA 0.287 nan 4.420 nan 0.000 0.276 119 P C -2.691 174.431 177.300 -0.296 0.000 1.252 119 P CA -1.689 61.030 63.100 -0.635 0.000 0.802 119 P CB 0.428 31.539 31.700 -0.983 0.000 1.035 120 P HA 0.056 nan 4.420 nan 0.000 0.269 120 P C 0.051 177.227 177.300 -0.207 0.000 1.217 120 P CA 0.177 63.092 63.100 -0.308 0.000 0.783 120 P CB 0.207 31.594 31.700 -0.523 0.000 0.898 121 S N 0.236 115.838 115.700 -0.162 0.000 2.554 121 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 121 S C 1.459 176.001 174.600 -0.096 0.000 1.242 121 S CA 0.018 58.151 58.200 -0.111 0.000 1.051 121 S CB 0.135 63.275 63.200 -0.101 0.000 0.986 121 S HN 0.475 nan 8.310 nan 0.000 0.502 122 S N 3.306 118.969 115.700 -0.061 0.000 2.440 122 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 122 S C 1.190 175.764 174.600 -0.045 0.000 1.010 122 S CA 1.258 59.434 58.200 -0.040 0.000 0.972 122 S CB -0.612 62.578 63.200 -0.017 0.000 0.774 122 S HN 0.866 nan 8.310 nan 0.000 0.501 123 E N 0.709 120.877 120.200 -0.052 0.000 2.333 123 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 123 E C 2.141 178.707 176.600 -0.057 0.000 1.007 123 E CA 1.009 57.380 56.400 -0.050 0.000 0.845 123 E CB -0.128 29.540 29.700 -0.053 0.000 0.766 123 E HN 0.813 nan 8.360 nan 0.000 0.507 124 Q N 0.546 120.302 119.800 -0.074 0.000 2.339 124 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 124 Q C 2.108 178.067 176.000 -0.069 0.000 0.925 124 Q CA 0.108 55.863 55.803 -0.081 0.000 0.898 124 Q CB 0.198 28.869 28.738 -0.112 0.000 1.013 124 Q HN 0.253 nan 8.270 nan 0.000 0.504 125 L N 0.978 122.162 121.223 -0.064 0.000 2.064 125 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 125 L C 2.570 179.425 176.870 -0.024 0.000 1.077 125 L CA 1.958 56.774 54.840 -0.040 0.000 0.766 125 L CB -1.378 40.671 42.059 -0.017 0.000 0.890 125 L HN 0.430 nan 8.230 nan 0.000 0.435 126 T N -3.492 111.048 114.554 -0.023 0.000 2.977 126 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 126 T C 1.817 176.506 174.700 -0.019 0.000 1.105 126 T CA 1.021 63.111 62.100 -0.017 0.000 1.116 126 T CB -0.433 68.425 68.868 -0.016 0.000 0.878 126 T HN 0.502 nan 8.240 nan 0.000 0.509 127 S N 0.524 116.207 115.700 -0.028 0.000 2.561 127 S HA 0.381 4.851 4.470 -0.000 0.000 0.225 127 S C 1.989 176.576 174.600 -0.023 0.000 0.977 127 S CA 0.365 58.548 58.200 -0.028 0.000 0.926 127 S CB -0.735 62.442 63.200 -0.038 0.000 0.769 127 S HN 1.190 nan 8.310 nan 0.000 0.533 128 G N -0.258 108.531 108.800 -0.019 0.000 2.176 128 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.253 128 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.253 128 G C 0.268 175.161 174.900 -0.012 0.000 0.979 128 G CA -0.196 44.899 45.100 -0.009 0.000 0.641 128 G HN 1.319 nan 8.290 nan 0.000 0.530 129 G N -1.035 107.746 108.800 -0.032 0.000 2.659 129 G HA2 0.873 4.833 3.960 -0.000 0.000 0.296 129 G HA3 0.873 4.833 3.960 -0.000 0.000 0.296 129 G C -0.629 174.213 174.900 -0.097 0.000 1.369 129 G CA 0.192 45.264 45.100 -0.047 0.000 0.937 129 G HN 1.576 nan 8.290 nan 0.000 0.485 130 A N 0.603 123.341 122.820 -0.136 0.000 2.331 130 A HA 0.822 5.142 4.320 -0.000 0.000 0.320 130 A C -0.139 177.284 177.584 -0.269 0.000 1.138 130 A CA -0.560 51.307 52.037 -0.283 0.000 0.790 130 A CB 1.574 20.255 19.000 -0.532 0.000 1.206 130 A HN 0.783 nan 8.150 nan 0.000 0.470 131 S N 1.058 116.598 115.700 -0.266 0.000 2.498 131 S HA 0.532 5.002 4.470 -0.000 0.000 0.317 131 S C -0.436 174.037 174.600 -0.211 0.000 1.090 131 S CA -0.451 57.621 58.200 -0.214 0.000 1.089 131 S CB 1.280 64.389 63.200 -0.151 0.000 0.997 131 S HN 0.596 nan 8.310 nan 0.000 0.470 132 V N 4.068 123.860 119.914 -0.204 0.000 2.435 132 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 132 V C -0.149 175.997 176.094 0.087 0.000 1.030 132 V CA -0.662 61.605 62.300 -0.055 0.000 0.881 132 V CB 1.523 33.362 31.823 0.027 0.000 0.983 132 V HN 0.634 nan 8.190 nan 0.000 0.445 133 V N 3.593 123.682 119.914 0.292 0.000 2.513 133 V HA 0.430 4.549 4.120 -0.000 0.000 0.299 133 V C -0.225 176.222 176.094 0.589 0.000 1.035 133 V CA -0.502 62.052 62.300 0.424 0.000 0.889 133 V CB 1.843 33.839 31.823 0.287 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.440 134 C N 6.287 125.915 119.300 0.547 0.000 2.316 134 C HA 0.647 5.107 4.460 -0.000 0.000 0.324 134 C C -0.691 174.467 174.990 0.281 0.000 1.226 134 C CA -0.738 58.444 59.018 0.273 0.000 1.450 134 C CB -0.285 27.418 27.740 -0.061 0.000 2.123 134 C HN 0.764 nan 8.230 nan 0.000 0.454 135 F N 7.043 127.054 119.950 0.102 0.000 2.404 135 F HA 0.658 5.185 4.527 -0.000 0.000 0.354 135 F C -0.626 175.167 175.800 -0.012 0.000 1.122 135 F CA -1.026 57.031 58.000 0.096 0.000 1.080 135 F CB 0.845 40.002 39.000 0.261 0.000 1.131 135 F HN 0.474 nan 8.300 nan 0.000 0.471 136 L N 6.244 127.140 121.223 -0.545 0.000 2.262 136 L HA 0.340 4.679 4.340 -0.000 0.000 0.288 136 L C -0.445 175.996 176.870 -0.714 0.000 1.035 136 L CA -0.574 53.886 54.840 -0.634 0.000 0.820 136 L CB 0.853 42.446 42.059 -0.777 0.000 1.204 136 L HN 0.573 nan 8.230 nan 0.000 0.424 137 N N 2.595 120.960 118.700 -0.560 0.000 2.456 137 N HA 0.262 5.002 4.740 -0.000 0.000 0.296 137 N C -0.470 175.104 175.510 0.106 0.000 1.102 137 N CA -0.384 52.478 53.050 -0.313 0.000 0.924 137 N CB 0.828 39.193 38.487 -0.204 0.000 1.186 137 N HN 0.497 nan 8.380 nan 0.000 0.492 138 N N 1.067 119.875 118.700 0.180 0.000 2.629 138 N HA -0.237 4.503 4.740 -0.000 0.000 0.278 138 N C -1.442 174.253 175.510 0.307 0.000 1.102 138 N CA 0.531 53.696 53.050 0.191 0.000 0.759 138 N CB -1.338 37.227 38.487 0.131 0.000 0.911 138 N HN 0.379 nan 8.380 nan 0.000 0.553 139 F N -0.820 119.183 119.950 0.088 0.000 2.603 139 F HA 0.816 5.343 4.527 -0.000 0.000 0.317 139 F C -0.815 175.157 175.800 0.287 0.000 1.066 139 F CA -1.584 56.479 58.000 0.106 0.000 0.941 139 F CB 1.221 40.126 39.000 -0.158 0.000 1.291 139 F HN 0.050 nan 8.300 nan 0.000 0.472 140 Y N 1.946 122.452 120.300 0.342 0.000 2.482 140 Y HA 0.630 5.180 4.550 -0.001 0.000 0.334 140 Y C -3.085 173.049 175.900 0.390 0.000 1.091 140 Y CA -2.402 55.867 58.100 0.281 0.000 1.027 140 Y CB 2.689 41.264 38.460 0.191 0.000 1.306 140 Y HN 0.454 nan 8.280 nan 0.000 0.446 141 P HA 0.214 nan 4.420 nan 0.000 0.277 141 P C 0.250 177.276 177.300 -0.458 0.000 1.276 141 P CA -0.221 62.343 63.100 -0.893 0.000 0.788 141 P CB 0.984 32.358 31.700 -0.544 0.000 1.114 142 K N 0.071 119.974 120.400 -0.828 0.000 2.015 142 K HA -0.145 4.175 4.320 -0.000 0.000 0.216 142 K C 0.018 176.430 176.600 -0.314 0.000 1.052 142 K CA 1.500 57.183 56.287 -1.006 0.000 0.937 142 K CB -0.645 31.122 32.500 -1.221 0.000 0.719 142 K HN 0.523 nan 8.250 nan 0.000 0.446 143 D N 0.774 121.044 120.400 -0.217 0.000 2.629 143 D HA -0.042 4.598 4.640 -0.000 0.000 0.228 143 D C -0.127 176.326 176.300 0.255 0.000 1.127 143 D CA 0.937 54.933 54.000 -0.007 0.000 0.855 143 D CB 0.608 41.394 40.800 -0.024 0.000 1.180 143 D HN 0.098 nan 8.370 nan 0.000 0.484 144 I N 1.748 122.489 120.570 0.285 0.000 2.800 144 I HA 0.156 4.325 4.170 -0.000 0.000 0.294 144 I C -1.724 174.505 176.117 0.185 0.000 1.538 144 I CA -0.509 60.923 61.300 0.220 0.000 1.010 144 I CB 2.325 40.389 38.000 0.106 0.000 1.381 144 I HN 0.146 nan 8.210 nan 0.000 0.462 145 N N 3.960 122.707 118.700 0.077 0.000 2.399 145 N HA 0.762 5.502 4.740 -0.000 0.000 0.280 145 N C -1.663 173.835 175.510 -0.019 0.000 1.008 145 N CA -0.319 52.765 53.050 0.055 0.000 0.894 145 N CB 2.205 40.718 38.487 0.043 0.000 1.273 145 N HN 0.289 nan 8.380 nan 0.000 0.486 146 V N 2.628 122.531 119.914 -0.017 0.000 2.495 146 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 146 V C -0.283 175.782 176.094 -0.048 0.000 1.031 146 V CA -0.674 61.567 62.300 -0.099 0.000 0.871 146 V CB 1.697 33.446 31.823 -0.124 0.000 0.988 146 V HN 0.517 nan 8.190 nan 0.000 0.432 147 K N 3.106 123.429 120.400 -0.128 0.000 2.422 147 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 147 K C -1.757 174.767 176.600 -0.125 0.000 0.933 147 K CA -0.573 55.696 56.287 -0.030 0.000 0.798 147 K CB 2.609 35.100 32.500 -0.015 0.000 1.238 147 K HN 0.561 nan 8.250 nan 0.000 0.428 148 W N 1.859 123.161 121.300 0.004 0.000 2.551 148 W HA 0.411 5.071 4.660 -0.001 0.000 0.330 148 W C -0.147 176.359 176.519 -0.022 0.000 1.063 148 W CA -0.497 56.854 57.345 0.010 0.000 1.222 148 W CB 1.375 30.859 29.460 0.040 0.000 1.349 148 W HN 0.143 nan 8.180 nan 0.000 0.536 149 K N 3.887 124.402 120.400 0.191 0.000 2.502 149 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 149 K C -1.075 175.510 176.600 -0.026 0.000 0.947 149 K CA -0.699 55.614 56.287 0.044 0.000 0.834 149 K CB 1.677 34.163 32.500 -0.024 0.000 1.112 149 K HN 0.362 nan 8.250 nan 0.000 0.427 150 I N 3.261 123.742 120.570 -0.148 0.000 2.328 150 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 150 I C -0.415 175.456 176.117 -0.410 0.000 1.012 150 I CA -0.320 60.725 61.300 -0.425 0.000 1.195 150 I CB 1.204 38.890 38.000 -0.523 0.000 1.350 150 I HN 0.654 nan 8.210 nan 0.000 0.464 151 D N 5.639 125.809 120.400 -0.384 0.000 2.723 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 151 D C 1.066 177.280 176.300 -0.144 0.000 1.138 151 D CA 1.569 55.436 54.000 -0.221 0.000 0.676 151 D CB -0.809 39.912 40.800 -0.132 0.000 1.069 151 D HN 1.101 nan 8.370 nan 0.000 0.430 152 G N -1.260 107.460 108.800 -0.134 0.000 3.329 152 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.220 152 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.220 152 G C 0.518 175.373 174.900 -0.075 0.000 1.358 152 G CA 0.384 45.432 45.100 -0.087 0.000 0.856 152 G HN 0.681 nan 8.290 nan 0.000 0.551 153 S N 2.282 117.931 115.700 -0.085 0.000 2.544 153 S HA 0.355 4.825 4.470 -0.000 0.000 0.290 153 S C 0.449 175.017 174.600 -0.054 0.000 1.276 153 S CA 0.284 58.445 58.200 -0.065 0.000 1.075 153 S CB 1.161 64.319 63.200 -0.070 0.000 0.849 153 S HN 0.597 nan 8.310 nan 0.000 0.494 154 E N 2.022 122.209 120.200 -0.021 0.000 2.414 154 E HA 0.092 4.441 4.350 -0.000 0.000 0.263 154 E C 0.109 176.721 176.600 0.021 0.000 1.000 154 E CA -0.145 56.262 56.400 0.012 0.000 0.914 154 E CB 0.484 30.194 29.700 0.016 0.000 0.948 154 E HN 0.419 nan 8.360 nan 0.000 0.444 155 R N 2.835 123.374 120.500 0.066 0.000 2.670 155 R HA 0.184 4.523 4.340 -0.000 0.000 0.289 155 R C 0.077 176.434 176.300 0.094 0.000 0.965 155 R CA -0.100 56.035 56.100 0.057 0.000 0.899 155 R CB 1.237 31.562 30.300 0.042 0.000 1.173 155 R HN 0.628 nan 8.270 nan 0.000 0.456 156 Q N 1.159 120.994 119.800 0.058 0.000 2.384 156 Q HA 0.164 4.504 4.340 -0.000 0.000 0.264 156 Q C -0.358 175.663 176.000 0.035 0.000 0.825 156 Q CA -0.115 55.727 55.803 0.065 0.000 0.984 156 Q CB 0.683 29.455 28.738 0.057 0.000 1.183 156 Q HN 0.661 nan 8.270 nan 0.000 0.537 157 N N 0.144 118.854 118.700 0.017 0.000 2.452 157 N HA 0.159 4.898 4.740 -0.000 0.000 0.266 157 N C 0.325 175.823 175.510 -0.020 0.000 1.175 157 N CA 0.827 53.880 53.050 0.005 0.000 0.945 157 N CB 0.359 38.851 38.487 0.009 0.000 1.063 157 N HN 0.385 nan 8.380 nan 0.000 0.472 158 G N 1.799 110.584 108.800 -0.024 0.000 2.144 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 158 G C -0.240 174.605 174.900 -0.091 0.000 0.988 158 G CA -0.158 44.910 45.100 -0.054 0.000 0.659 158 G HN 0.519 nan 8.290 nan 0.000 0.522 159 V N 0.882 120.761 119.914 -0.058 0.000 2.612 159 V HA 0.813 4.932 4.120 -0.000 0.000 0.301 159 V C 0.427 176.524 176.094 0.006 0.000 1.046 159 V CA -0.646 61.623 62.300 -0.051 0.000 0.946 159 V CB 2.014 33.853 31.823 0.027 0.000 1.003 159 V HN 0.409 nan 8.190 nan 0.000 0.459 160 L N 4.320 125.553 121.223 0.016 0.000 2.482 160 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 160 L C -0.842 176.052 176.870 0.040 0.000 0.967 160 L CA -0.259 54.602 54.840 0.035 0.000 0.851 160 L CB 1.661 43.729 42.059 0.015 0.000 1.242 160 L HN 0.723 nan 8.230 nan 0.000 0.404 161 N N 2.273 120.998 118.700 0.042 0.000 2.399 161 N HA 0.593 5.333 4.740 -0.000 0.000 0.295 161 N C -1.254 174.229 175.510 -0.045 0.000 1.048 161 N CA -0.418 52.592 53.050 -0.067 0.000 0.886 161 N CB 2.051 40.474 38.487 -0.107 0.000 1.185 161 N HN 0.315 nan 8.380 nan 0.000 0.487 162 S N 1.176 116.774 115.700 -0.170 0.000 2.546 162 S HA 0.421 4.891 4.470 -0.000 0.000 0.272 162 S C -1.575 172.998 174.600 -0.046 0.000 1.140 162 S CA -0.691 57.528 58.200 0.033 0.000 0.920 162 S CB 0.747 63.992 63.200 0.075 0.000 1.083 162 S HN 0.477 nan 8.310 nan 0.000 0.476 163 W N 2.322 123.702 121.300 0.133 0.000 2.497 163 W HA 0.454 5.114 4.660 0.001 0.000 0.359 163 W C 0.704 177.319 176.519 0.161 0.000 1.131 163 W CA -0.628 56.813 57.345 0.159 0.000 1.280 163 W CB 1.666 31.202 29.460 0.125 0.000 1.319 163 W HN 0.775 nan 8.180 nan 0.000 0.626 164 T N -1.840 112.970 114.554 0.428 0.000 2.923 164 T HA 0.283 4.632 4.350 -0.000 0.000 0.281 164 T C -0.046 174.827 174.700 0.288 0.000 0.995 164 T CA -0.722 61.549 62.100 0.285 0.000 0.985 164 T CB 1.918 70.921 68.868 0.225 0.000 1.114 164 T HN 0.199 nan 8.240 nan 0.000 0.548 165 D N 0.125 120.618 120.400 0.154 0.000 2.414 165 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 165 D C 0.138 176.363 176.300 -0.124 0.000 1.252 165 D CA -0.207 53.839 54.000 0.077 0.000 0.999 165 D CB 0.735 41.562 40.800 0.044 0.000 1.093 165 D HN 0.635 nan 8.370 nan 0.000 0.515 166 Q N 0.647 120.275 119.800 -0.287 0.000 2.352 166 Q HA 0.022 4.362 4.340 -0.000 0.000 0.260 166 Q C -0.478 175.378 176.000 -0.241 0.000 0.976 166 Q CA -0.240 55.235 55.803 -0.547 0.000 0.881 166 Q CB 0.857 29.337 28.738 -0.429 0.000 1.235 166 Q HN 0.269 nan 8.270 nan 0.000 0.419 167 D N 1.612 121.884 120.400 -0.212 0.000 2.304 167 D HA 0.046 4.686 4.640 -0.000 0.000 0.250 167 D C -0.050 176.211 176.300 -0.064 0.000 1.107 167 D CA 0.072 54.018 54.000 -0.090 0.000 0.885 167 D CB 1.426 42.194 40.800 -0.054 0.000 1.192 167 D HN 0.659 nan 8.370 nan 0.000 0.436 168 S N 3.427 119.110 115.700 -0.030 0.000 2.383 168 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 168 S C 1.656 176.252 174.600 -0.007 0.000 1.026 168 S CA 0.817 59.010 58.200 -0.011 0.000 0.981 168 S CB 0.145 63.347 63.200 0.005 0.000 0.818 168 S HN 0.578 nan 8.310 nan 0.000 0.472 169 K N 1.381 121.778 120.400 -0.005 0.000 2.005 169 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 169 K C 1.261 177.855 176.600 -0.010 0.000 1.044 169 K CA 1.653 57.940 56.287 -0.001 0.000 0.942 169 K CB -0.031 32.474 32.500 0.008 0.000 0.727 169 K HN 0.461 nan 8.250 nan 0.000 0.439 170 D N -1.260 119.131 120.400 -0.015 0.000 2.433 170 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 170 D C -0.461 175.810 176.300 -0.048 0.000 1.114 170 D CA 0.129 54.116 54.000 -0.022 0.000 0.837 170 D CB 0.642 41.442 40.800 0.000 0.000 0.984 170 D HN 0.089 nan 8.370 nan 0.000 0.505 171 S N 0.086 115.744 115.700 -0.069 0.000 3.587 171 S HA -0.165 4.305 4.470 -0.000 0.000 0.337 171 S C 0.439 174.989 174.600 -0.083 0.000 1.119 171 S CA 1.140 59.276 58.200 -0.108 0.000 0.976 171 S CB -2.464 60.659 63.200 -0.128 0.000 0.922 171 S HN 0.822 nan 8.310 nan 0.000 0.503 172 T N -1.499 113.011 114.554 -0.073 0.000 2.950 172 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 172 T C -0.346 174.245 174.700 -0.182 0.000 1.035 172 T CA -0.763 61.342 62.100 0.008 0.000 1.028 172 T CB 1.217 70.124 68.868 0.065 0.000 1.109 172 T HN 0.130 nan 8.240 nan 0.000 0.514 173 Y N -0.284 119.856 120.300 -0.267 0.000 2.568 173 Y HA 0.727 5.276 4.550 -0.001 0.000 0.327 173 Y C 0.760 176.411 175.900 -0.414 0.000 1.163 173 Y CA -0.996 56.892 58.100 -0.354 0.000 1.219 173 Y CB 2.008 40.179 38.460 -0.482 0.000 1.308 173 Y HN 0.775 nan 8.280 nan 0.000 0.503 174 S N 2.012 117.775 115.700 0.104 0.000 2.595 174 S HA 0.760 5.230 4.470 -0.000 0.000 0.281 174 S C -1.446 173.328 174.600 0.291 0.000 1.117 174 S CA -0.819 57.519 58.200 0.231 0.000 0.873 174 S CB 1.979 65.286 63.200 0.177 0.000 1.108 174 S HN 0.589 nan 8.310 nan 0.000 0.477 175 M N 2.711 122.378 119.600 0.111 0.000 2.426 175 M HA 0.411 4.891 4.480 -0.000 0.000 0.289 175 M C -1.910 174.330 176.300 -0.100 0.000 1.168 175 M CA -0.381 54.837 55.300 -0.137 0.000 0.933 175 M CB 1.853 34.123 32.600 -0.549 0.000 1.750 175 M HN 0.753 nan 8.290 nan 0.000 0.494 176 S N 2.338 118.027 115.700 -0.019 0.000 2.473 176 S HA 0.682 5.152 4.470 -0.000 0.000 0.307 176 S C -0.792 173.821 174.600 0.022 0.000 1.094 176 S CA -0.593 57.689 58.200 0.136 0.000 1.070 176 S CB 1.837 65.187 63.200 0.250 0.000 1.019 176 S HN 0.693 nan 8.310 nan 0.000 0.480 177 S N 2.379 118.156 115.700 0.129 0.000 2.433 177 S HA 0.609 5.079 4.470 -0.000 0.000 0.310 177 S C -0.639 174.168 174.600 0.344 0.000 1.097 177 S CA -0.418 57.917 58.200 0.225 0.000 1.103 177 S CB 0.396 63.806 63.200 0.350 0.000 0.992 177 S HN 0.804 nan 8.310 nan 0.000 0.469 178 T N 5.726 120.371 114.554 0.153 0.000 2.770 178 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 178 T C -0.851 173.745 174.700 -0.173 0.000 0.988 178 T CA -0.451 61.665 62.100 0.026 0.000 0.957 178 T CB 1.018 69.883 68.868 -0.006 0.000 0.930 178 T HN 0.516 nan 8.240 nan 0.000 0.443 179 L N 4.004 124.960 121.223 -0.446 0.000 2.280 179 L HA 0.578 4.918 4.340 -0.000 0.000 0.287 179 L C -0.350 176.316 176.870 -0.341 0.000 1.023 179 L CA 0.094 54.574 54.840 -0.601 0.000 0.819 179 L CB 1.109 42.410 42.059 -1.262 0.000 1.212 179 L HN 0.573 nan 8.230 nan 0.000 0.420 180 T N 6.680 121.106 114.554 -0.213 0.000 2.809 180 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 180 T C -0.042 174.606 174.700 -0.086 0.000 1.015 180 T CA -0.265 61.750 62.100 -0.141 0.000 0.954 180 T CB 0.535 69.342 68.868 -0.102 0.000 0.950 180 T HN 0.446 nan 8.240 nan 0.000 0.450 181 L N 1.987 123.177 121.223 -0.056 0.000 2.341 181 L HA 0.702 5.042 4.340 -0.000 0.000 0.267 181 L C 1.027 177.909 176.870 0.021 0.000 1.022 181 L CA -1.280 53.573 54.840 0.022 0.000 0.844 181 L CB 1.013 43.148 42.059 0.127 0.000 1.436 181 L HN 0.548 nan 8.230 nan 0.000 0.483 182 T N -3.424 111.165 114.554 0.059 0.000 2.922 182 T HA 0.201 4.551 4.350 -0.000 0.000 0.285 182 T C 0.869 175.619 174.700 0.084 0.000 1.005 182 T CA -0.776 61.352 62.100 0.047 0.000 1.061 182 T CB 1.631 70.527 68.868 0.046 0.000 1.007 182 T HN 0.490 nan 8.240 nan 0.000 0.502 183 K N 1.410 121.845 120.400 0.058 0.000 2.030 183 K HA -0.257 4.062 4.320 -0.000 0.000 0.222 183 K C 1.748 178.437 176.600 0.148 0.000 1.056 183 K CA 2.756 59.095 56.287 0.087 0.000 0.957 183 K CB -0.794 31.736 32.500 0.050 0.000 0.727 183 K HN 0.937 nan 8.250 nan 0.000 0.452 184 D N -0.226 120.233 120.400 0.099 0.000 2.117 184 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 184 D C 1.864 178.222 176.300 0.098 0.000 0.987 184 D CA 1.377 55.427 54.000 0.083 0.000 0.829 184 D CB -0.661 40.167 40.800 0.046 0.000 0.961 184 D HN 0.283 nan 8.370 nan 0.000 0.460 185 E N -0.020 120.254 120.200 0.124 0.000 2.070 185 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 185 E C 2.093 178.851 176.600 0.265 0.000 1.004 185 E CA 1.215 57.713 56.400 0.163 0.000 0.805 185 E CB -0.915 28.887 29.700 0.171 0.000 0.744 185 E HN 0.482 nan 8.360 nan 0.000 0.451 186 Y N 1.103 121.505 120.300 0.171 0.000 2.333 186 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 186 Y C 1.400 177.441 175.900 0.234 0.000 1.144 186 Y CA 1.886 60.128 58.100 0.236 0.000 1.228 186 Y CB 0.079 38.590 38.460 0.084 0.000 0.985 186 Y HN 0.140 nan 8.280 nan 0.000 0.542 187 E N -0.452 119.781 120.200 0.056 0.000 2.489 187 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 187 E C 1.547 178.091 176.600 -0.093 0.000 1.057 187 E CA -0.042 56.327 56.400 -0.052 0.000 0.866 187 E CB 0.111 29.837 29.700 0.042 0.000 0.916 187 E HN 0.439 nan 8.360 nan 0.000 0.500 188 R N 0.282 120.696 120.500 -0.143 0.000 2.334 188 R HA 0.120 4.460 4.340 -0.000 0.000 0.216 188 R C 0.196 176.150 176.300 -0.577 0.000 0.905 188 R CA 0.238 56.148 56.100 -0.316 0.000 1.064 188 R CB 0.405 30.489 30.300 -0.360 0.000 1.046 188 R HN 0.136 nan 8.270 nan 0.000 0.508 189 H N -1.702 117.326 119.070 -0.069 0.000 2.907 189 H HA 0.202 4.758 4.556 -0.000 0.000 0.361 189 H C 0.108 175.362 175.328 -0.123 0.000 1.194 189 H CA -0.667 55.292 56.048 -0.147 0.000 1.152 189 H CB 1.806 31.403 29.762 -0.275 0.000 1.867 189 H HN -0.095 nan 8.280 nan 0.000 0.561 190 N N -0.197 118.470 118.700 -0.054 0.000 2.249 190 N HA -0.072 4.668 4.740 -0.000 0.000 0.239 190 N C -0.452 175.022 175.510 -0.060 0.000 1.185 190 N CA 0.241 53.291 53.050 0.001 0.000 0.825 190 N CB 1.061 39.540 38.487 -0.013 0.000 1.372 190 N HN 0.303 nan 8.380 nan 0.000 0.472 191 S N 0.513 116.051 115.700 -0.268 0.000 2.422 191 S HA 0.482 4.952 4.470 -0.000 0.000 0.308 191 S C -1.662 172.608 174.600 -0.550 0.000 1.097 191 S CA -0.423 57.597 58.200 -0.301 0.000 1.099 191 S CB -0.036 63.044 63.200 -0.200 0.000 0.976 191 S HN 0.194 nan 8.310 nan 0.000 0.471 192 Y N 2.966 122.957 120.300 -0.514 0.000 2.345 192 Y HA 0.420 4.969 4.550 -0.000 0.000 0.331 192 Y C 0.688 176.471 175.900 -0.196 0.000 0.959 192 Y CA -0.638 57.254 58.100 -0.347 0.000 1.204 192 Y CB 1.865 40.048 38.460 -0.461 0.000 1.135 192 Y HN 0.458 nan 8.280 nan 0.000 0.477 193 T N 3.019 117.603 114.554 0.051 0.000 2.908 193 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 193 T C -0.885 173.749 174.700 -0.110 0.000 1.034 193 T CA -0.682 61.403 62.100 -0.026 0.000 1.010 193 T CB 0.916 69.740 68.868 -0.072 0.000 1.068 193 T HN 0.735 nan 8.240 nan 0.000 0.481 194 C N 1.209 120.304 119.300 -0.341 0.000 2.535 194 C HA 0.784 5.244 4.460 -0.000 0.000 0.319 194 C C -0.705 174.041 174.990 -0.406 0.000 1.171 194 C CA -1.008 57.603 59.018 -0.680 0.000 1.394 194 C CB 0.538 27.451 27.740 -1.380 0.000 1.990 194 C HN 0.921 nan 8.230 nan 0.000 0.466 195 E N 1.738 121.742 120.200 -0.325 0.000 2.158 195 E HA 0.642 4.992 4.350 -0.000 0.000 0.271 195 E C -0.398 176.076 176.600 -0.209 0.000 0.911 195 E CA -0.338 55.936 56.400 -0.211 0.000 0.767 195 E CB 2.194 31.814 29.700 -0.134 0.000 1.120 195 E HN 0.983 nan 8.360 nan 0.000 0.405 196 A N 2.562 125.270 122.820 -0.188 0.000 2.317 196 A HA 0.598 4.918 4.320 -0.000 0.000 0.327 196 A C -0.451 177.069 177.584 -0.107 0.000 1.178 196 A CA -0.545 51.385 52.037 -0.178 0.000 0.817 196 A CB 1.132 19.989 19.000 -0.238 0.000 1.189 196 A HN 0.498 nan 8.150 nan 0.000 0.489 197 T N 2.548 117.062 114.554 -0.066 0.000 2.847 197 T HA 0.442 4.791 4.350 -0.000 0.000 0.291 197 T C -0.475 174.265 174.700 0.066 0.000 0.998 197 T CA -0.173 61.923 62.100 -0.006 0.000 0.967 197 T CB 0.360 69.226 68.868 -0.003 0.000 0.954 197 T HN 0.775 nan 8.240 nan 0.000 0.441 198 H N 1.588 120.630 119.070 -0.047 0.000 2.771 198 H HA 0.423 4.979 4.556 -0.000 0.000 0.344 198 H C 1.231 176.561 175.328 0.003 0.000 1.260 198 H CA -0.949 55.090 56.048 -0.016 0.000 1.276 198 H CB 1.786 31.537 29.762 -0.018 0.000 1.881 198 H HN 0.539 nan 8.280 nan 0.000 0.615 199 K N -0.138 120.038 120.400 -0.374 0.000 2.103 199 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 199 K C 1.296 177.756 176.600 -0.234 0.000 1.052 199 K CA 1.684 57.788 56.287 -0.305 0.000 0.945 199 K CB -0.228 32.050 32.500 -0.370 0.000 0.722 199 K HN 0.635 nan 8.250 nan 0.000 0.443 200 T N -1.245 113.124 114.554 -0.309 0.000 3.427 200 T HA 0.042 4.391 4.350 -0.000 0.000 0.256 200 T C 0.262 174.958 174.700 -0.007 0.000 1.172 200 T CA 0.035 62.085 62.100 -0.083 0.000 1.018 200 T CB -0.171 68.717 68.868 0.034 0.000 0.981 200 T HN 0.096 nan 8.240 nan 0.000 0.555 201 S N -0.246 115.447 115.700 -0.012 0.000 2.583 201 S HA 0.388 4.857 4.470 -0.000 0.000 0.294 201 S C 0.903 175.501 174.600 -0.003 0.000 1.121 201 S CA -0.058 58.144 58.200 0.003 0.000 0.910 201 S CB 1.110 64.321 63.200 0.019 0.000 1.102 201 S HN 0.428 nan 8.310 nan 0.000 0.451 202 T N 0.984 115.534 114.554 -0.006 0.000 2.732 202 T HA 0.085 4.435 4.350 -0.000 0.000 0.261 202 T C 1.095 175.789 174.700 -0.009 0.000 1.040 202 T CA 1.188 63.284 62.100 -0.008 0.000 1.145 202 T CB -0.801 68.062 68.868 -0.008 0.000 0.866 202 T HN 1.137 nan 8.240 nan 0.000 0.427 203 S N 3.212 118.906 115.700 -0.010 0.000 2.481 203 S HA 0.433 4.903 4.470 -0.000 0.000 0.276 203 S C -2.796 171.792 174.600 -0.019 0.000 1.247 203 S CA -1.464 56.727 58.200 -0.015 0.000 1.053 203 S CB 0.323 63.514 63.200 -0.015 0.000 0.925 203 S HN 0.200 nan 8.310 nan 0.000 0.491 204 P HA 0.157 nan 4.420 nan 0.000 0.265 204 P C -0.438 176.829 177.300 -0.055 0.000 1.193 204 P CA -0.135 62.939 63.100 -0.043 0.000 0.765 204 P CB 0.264 31.933 31.700 -0.052 0.000 0.823 205 I N 2.773 123.301 120.570 -0.070 0.000 2.452 205 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 205 I C 0.016 176.069 176.117 -0.107 0.000 1.079 205 I CA -0.204 61.047 61.300 -0.081 0.000 1.387 205 I CB 0.525 38.467 38.000 -0.096 0.000 1.404 205 I HN -0.007 nan 8.210 nan 0.000 0.522 206 V N 6.635 126.494 119.914 -0.092 0.000 2.487 206 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 206 V C -0.180 175.859 176.094 -0.092 0.000 1.028 206 V CA -0.693 61.544 62.300 -0.104 0.000 0.860 206 V CB 1.910 33.683 31.823 -0.083 0.000 0.991 206 V HN 0.572 nan 8.190 nan 0.000 0.427 207 K N 2.392 122.724 120.400 -0.113 0.000 2.371 207 K HA 0.843 5.163 4.320 -0.000 0.000 0.251 207 K C -0.809 175.765 176.600 -0.044 0.000 0.934 207 K CA -0.169 56.073 56.287 -0.075 0.000 0.798 207 K CB 2.143 34.586 32.500 -0.095 0.000 1.204 207 K HN 0.777 nan 8.250 nan 0.000 0.427 208 S N 2.545 118.259 115.700 0.023 0.000 2.596 208 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 208 S C -1.957 172.751 174.600 0.180 0.000 1.155 208 S CA -0.738 57.501 58.200 0.065 0.000 0.827 208 S CB 0.359 63.548 63.200 -0.019 0.000 1.130 208 S HN 0.499 nan 8.310 nan 0.000 0.467 209 F N 0.642 120.660 119.950 0.113 0.000 2.631 209 F HA 0.726 5.252 4.527 -0.000 0.000 0.308 209 F C -1.153 174.748 175.800 0.169 0.000 1.097 209 F CA -0.806 57.264 58.000 0.117 0.000 0.952 209 F CB 0.960 40.030 39.000 0.116 0.000 1.307 209 F HN 0.613 nan 8.300 nan 0.000 0.450 210 N N 1.653 120.504 118.700 0.251 0.000 2.265 210 N HA 0.540 5.280 4.740 -0.000 0.000 0.300 210 N C -1.141 174.567 175.510 0.329 0.000 1.148 210 N CA -1.259 51.883 53.050 0.154 0.000 0.772 210 N CB 2.487 41.019 38.487 0.076 0.000 1.434 210 N HN 0.496 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.660 120.500 0.267 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.243 56.100 0.239 0.000 0.921 211 R CB 0.000 30.412 30.300 0.186 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535