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 3npz_1_B DATA FIRST_RESID 1 DATA SEQUENCE QSPPGKPEIH KcRSPDKETF TcWWNPGTDG GLPTNYSLTY SKEGEKTTYE DATA SEQUENCE cPDYKTSGPN ScFFSKQYTS IWKIYIITVN ATNQMGSSSS DPLYVDVTYI DATA SEQUENCE VEPEPPRNLT LEVKQLKXXK TYLWVKWSPP TITDVKTGWF TMEYEIRLKP DATA SEQUENCE EEAEEWEIHF TGHQTQFKVF DLYPGQKYLV QTRCKPDHGY WSRWSQESSV DATA SEQUENCE EMPN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 2 S N 0.529 116.228 115.700 -0.000 0.000 2.661 2 S HA 0.812 5.261 4.470 -0.035 0.000 0.285 2 S C -2.834 171.762 174.600 -0.006 0.000 1.138 2 S CA -1.467 56.731 58.200 -0.002 0.000 0.855 2 S CB 2.204 65.405 63.200 0.002 0.000 1.136 2 S HN 0.343 nan 8.310 nan 0.000 0.484 3 P HA 0.283 nan 4.420 nan 0.000 0.271 3 P C -2.805 174.488 177.300 -0.012 0.000 1.233 3 P CA -1.119 61.971 63.100 -0.018 0.000 0.789 3 P CB -1.301 30.388 31.700 -0.018 0.000 0.951 4 P HA 0.041 nan 4.420 nan 0.000 0.264 4 P C 0.813 178.126 177.300 0.020 0.000 1.193 4 P CA 0.614 63.711 63.100 -0.005 0.000 0.763 4 P CB -0.037 31.635 31.700 -0.048 0.000 0.810 5 G N 3.138 111.963 108.800 0.043 0.000 2.794 5 G HA2 -0.047 3.892 3.960 -0.035 0.000 0.249 5 G HA3 -0.047 3.892 3.960 -0.035 0.000 0.249 5 G C -0.287 174.651 174.900 0.063 0.000 1.236 5 G CA -0.458 44.671 45.100 0.049 0.000 0.880 5 G HN 0.427 nan 8.290 nan 0.000 0.586 6 K N 1.241 121.676 120.400 0.059 0.000 2.383 6 K HA 0.195 4.494 4.320 -0.035 0.000 0.286 6 K C -2.007 174.650 176.600 0.095 0.000 1.051 6 K CA -1.046 55.279 56.287 0.065 0.000 0.974 6 K CB 0.626 33.157 32.500 0.052 0.000 0.968 6 K HN 0.173 nan 8.250 nan 0.000 0.475 7 P HA 0.041 nan 4.420 nan 0.000 0.274 7 P C -1.310 176.074 177.300 0.139 0.000 1.231 7 P CA -0.200 62.994 63.100 0.157 0.000 0.790 7 P CB 0.636 32.431 31.700 0.157 0.000 0.951 8 E N 2.207 122.513 120.200 0.176 0.000 2.267 8 E HA 0.338 4.667 4.350 -0.035 0.000 0.248 8 E C -1.071 175.702 176.600 0.290 0.000 0.899 8 E CA -0.679 55.829 56.400 0.180 0.000 0.764 8 E CB 0.528 30.303 29.700 0.125 0.000 1.227 8 E HN 0.393 nan 8.360 nan 0.000 0.421 9 I N 6.448 127.192 120.570 0.290 0.000 2.337 9 I HA 0.153 4.302 4.170 -0.035 0.000 0.291 9 I C 0.722 177.041 176.117 0.336 0.000 1.046 9 I CA -0.154 61.367 61.300 0.367 0.000 1.324 9 I CB 0.274 38.444 38.000 0.283 0.000 1.409 9 I HN 0.700 nan 8.210 nan 0.000 0.494 10 H N 5.964 125.156 119.070 0.203 0.000 2.501 10 H HA 0.303 4.838 4.556 -0.035 0.000 0.281 10 H C -0.284 175.148 175.328 0.173 0.000 0.988 10 H CA -0.303 55.840 56.048 0.158 0.000 1.232 10 H CB 0.116 29.951 29.762 0.122 0.000 1.455 10 H HN 0.432 nan 8.280 nan 0.000 0.501 11 K N 1.038 121.158 120.400 -0.467 0.000 2.376 11 K HA 0.526 4.824 4.320 -0.035 0.000 0.257 11 K C -1.622 175.057 176.600 0.131 0.000 0.939 11 K CA -0.483 55.715 56.287 -0.148 0.000 0.809 11 K CB 1.822 34.192 32.500 -0.217 0.000 1.121 11 K HN 0.219 nan 8.250 nan 0.000 0.425 12 c N 3.404 122.098 118.600 0.157 0.000 2.493 12 c HA 0.691 5.240 4.570 -0.035 0.000 0.326 12 c C -0.799 173.427 174.090 0.226 0.000 1.200 12 c CA -0.955 55.483 56.329 0.182 0.000 1.739 12 c CB 1.145 43.738 42.510 0.139 0.000 2.300 12 c HN 0.806 nan 8.230 nan 0.000 0.500 13 R N 1.118 121.771 120.500 0.255 0.000 2.668 13 R HA 0.623 4.942 4.340 -0.035 0.000 0.272 13 R C -1.252 175.189 176.300 0.235 0.000 1.019 13 R CA -0.393 55.864 56.100 0.262 0.000 0.894 13 R CB 1.837 32.352 30.300 0.358 0.000 1.228 13 R HN 0.724 nan 8.270 nan 0.000 0.460 14 S N 2.162 117.979 115.700 0.195 0.000 2.659 14 S HA 0.489 4.938 4.470 -0.035 0.000 0.312 14 S C -1.971 172.722 174.600 0.156 0.000 1.114 14 S CA -1.596 56.711 58.200 0.177 0.000 1.063 14 S CB 1.305 64.575 63.200 0.116 0.000 0.996 14 S HN 0.303 nan 8.310 nan 0.000 0.478 15 P HA 0.133 nan 4.420 nan 0.000 0.230 15 P C 0.337 177.633 177.300 -0.006 0.000 1.168 15 P CA 0.794 63.948 63.100 0.090 0.000 0.793 15 P CB 0.125 31.883 31.700 0.096 0.000 0.851 16 D N -1.933 118.467 120.400 0.000 0.000 2.510 16 D HA 0.061 4.680 4.640 -0.035 0.000 0.234 16 D C 0.699 177.020 176.300 0.035 0.000 1.178 16 D CA -0.189 53.730 54.000 -0.135 0.000 0.816 16 D CB -0.432 40.329 40.800 -0.065 0.000 1.143 16 D HN -0.020 nan 8.370 nan 0.000 0.526 17 K N 0.357 120.861 120.400 0.173 0.000 3.339 17 K HA -0.220 4.079 4.320 -0.035 0.000 0.299 17 K C 0.010 176.807 176.600 0.327 0.000 1.270 17 K CA 1.499 57.945 56.287 0.265 0.000 0.875 17 K CB -1.381 31.380 32.500 0.434 0.000 1.298 17 K HN 0.287 nan 8.250 nan 0.000 0.485 18 E N -1.157 119.151 120.200 0.180 0.000 2.576 18 E HA 0.056 4.385 4.350 -0.035 0.000 0.214 18 E C -0.044 176.581 176.600 0.041 0.000 0.859 18 E CA 0.604 57.057 56.400 0.088 0.000 1.399 18 E CB 1.120 30.822 29.700 0.003 0.000 1.374 18 E HN 0.528 nan 8.360 nan 0.000 0.718 19 T N -1.151 113.437 114.554 0.056 0.000 2.864 19 T HA 0.715 5.043 4.350 -0.035 0.000 0.289 19 T C -0.714 174.046 174.700 0.100 0.000 1.082 19 T CA -0.918 61.166 62.100 -0.026 0.000 1.009 19 T CB 1.751 70.524 68.868 -0.159 0.000 1.234 19 T HN 0.105 nan 8.240 nan 0.000 0.526 20 F N -1.782 118.025 119.950 -0.238 0.000 2.713 20 F HA 0.808 5.313 4.527 -0.035 0.000 0.311 20 F C -1.455 174.255 175.800 -0.149 0.000 1.141 20 F CA -0.913 56.995 58.000 -0.153 0.000 0.939 20 F CB 1.427 40.309 39.000 -0.197 0.000 1.325 20 F HN 0.724 nan 8.300 nan 0.000 0.453 21 T N 1.301 115.747 114.554 -0.181 0.000 2.909 21 T HA 0.572 4.901 4.350 -0.035 0.000 0.299 21 T C -1.630 172.708 174.700 -0.603 0.000 1.073 21 T CA -0.480 61.309 62.100 -0.518 0.000 0.999 21 T CB 1.604 70.108 68.868 -0.607 0.000 1.098 21 T HN 0.870 nan 8.240 nan 0.000 0.477 22 c N 2.866 121.085 118.600 -0.636 0.000 2.507 22 c HA 0.732 5.281 4.570 -0.035 0.000 0.319 22 c C -0.968 172.809 174.090 -0.523 0.000 1.208 22 c CA -0.848 55.267 56.329 -0.357 0.000 1.619 22 c CB 0.805 43.347 42.510 0.054 0.000 2.230 22 c HN 0.764 nan 8.230 nan 0.000 0.492 23 W N 2.796 124.100 121.300 0.007 0.000 2.702 23 W HA 0.486 5.125 4.660 -0.035 0.000 0.331 23 W C -0.823 175.766 176.519 0.117 0.000 1.049 23 W CA -0.552 56.747 57.345 -0.076 0.000 1.230 23 W CB 1.452 30.831 29.460 -0.135 0.000 1.408 23 W HN 0.933 nan 8.180 nan 0.000 0.492 24 W N 2.126 123.599 121.300 0.289 0.000 2.706 24 W HA 0.520 5.159 4.660 -0.035 0.000 0.346 24 W C -0.649 175.966 176.519 0.160 0.000 1.071 24 W CA -1.047 56.437 57.345 0.232 0.000 1.206 24 W CB 0.380 29.912 29.460 0.121 0.000 1.413 24 W HN 0.084 nan 8.180 nan 0.000 0.542 25 N N 4.259 123.191 118.700 0.386 0.000 2.457 25 N HA 0.310 5.029 4.740 -0.035 0.000 0.250 25 N C -2.372 173.254 175.510 0.194 0.000 0.982 25 N CA -1.750 51.398 53.050 0.163 0.000 0.941 25 N CB 0.952 39.455 38.487 0.027 0.000 1.120 25 N HN 0.215 nan 8.380 nan 0.000 0.505 26 P HA 0.056 nan 4.420 nan 0.000 0.267 26 P C 0.462 177.876 177.300 0.190 0.000 1.200 26 P CA -0.135 63.037 63.100 0.121 0.000 0.772 26 P CB 0.800 32.502 31.700 0.003 0.000 0.855 27 G N 1.224 110.181 108.800 0.263 0.000 2.557 27 G HA2 0.399 4.338 3.960 -0.035 0.000 0.292 27 G HA3 0.399 4.338 3.960 -0.035 0.000 0.292 27 G C -0.239 174.749 174.900 0.146 0.000 1.237 27 G CA -0.432 44.770 45.100 0.170 0.000 0.978 27 G HN 0.630 nan 8.290 nan 0.000 0.498 28 T N -1.071 113.540 114.554 0.096 0.000 2.778 28 T HA 0.042 4.371 4.350 -0.035 0.000 0.282 28 T C 0.830 175.577 174.700 0.078 0.000 0.983 28 T CA 0.442 62.587 62.100 0.074 0.000 1.193 28 T CB 0.768 69.666 68.868 0.050 0.000 0.938 28 T HN 0.574 nan 8.240 nan 0.000 0.523 29 D N 2.163 122.612 120.400 0.082 0.000 2.338 29 D HA 0.069 4.688 4.640 -0.035 0.000 0.239 29 D C 1.628 177.946 176.300 0.031 0.000 1.095 29 D CA 0.288 54.328 54.000 0.067 0.000 0.888 29 D CB -1.030 39.820 40.800 0.083 0.000 0.899 29 D HN 1.069 nan 8.370 nan 0.000 0.525 30 G N -0.065 108.752 108.800 0.028 0.000 2.309 30 G HA2 -0.207 3.732 3.960 -0.035 0.000 0.286 30 G HA3 -0.207 3.732 3.960 -0.035 0.000 0.286 30 G C 1.208 176.116 174.900 0.012 0.000 1.002 30 G CA 0.817 45.927 45.100 0.016 0.000 0.786 30 G HN 1.394 nan 8.290 nan 0.000 0.511 31 G N -2.764 106.046 108.800 0.017 0.000 2.254 31 G HA2 -0.078 3.861 3.960 -0.035 0.000 0.225 31 G HA3 -0.078 3.861 3.960 -0.035 0.000 0.225 31 G C 0.293 175.200 174.900 0.011 0.000 1.003 31 G CA 0.550 45.659 45.100 0.014 0.000 0.622 31 G HN 1.260 nan 8.290 nan 0.000 0.507 32 L N 2.078 123.305 121.223 0.007 0.000 2.335 32 L HA 0.686 5.005 4.340 -0.035 0.000 0.268 32 L C -1.821 175.052 176.870 0.006 0.000 1.016 32 L CA -2.444 52.398 54.840 0.002 0.000 0.805 32 L CB 0.708 42.762 42.059 -0.010 0.000 1.311 32 L HN -0.093 nan 8.230 nan 0.000 0.456 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C -1.068 176.218 177.300 -0.024 0.000 1.205 33 P CA -0.108 62.996 63.100 0.007 0.000 0.771 33 P CB 0.492 32.194 31.700 0.003 0.000 0.858 34 T N 2.387 116.925 114.554 -0.027 0.000 2.879 34 T HA 0.287 4.616 4.350 -0.035 0.000 0.290 34 T C -0.246 174.319 174.700 -0.225 0.000 0.993 34 T CA -0.631 61.368 62.100 -0.168 0.000 0.975 34 T CB 0.661 69.371 68.868 -0.263 0.000 0.981 34 T HN 0.223 nan 8.240 nan 0.000 0.439 35 N N 2.080 120.623 118.700 -0.261 0.000 2.455 35 N HA 0.426 5.145 4.740 -0.035 0.000 0.280 35 N C -1.106 174.189 175.510 -0.358 0.000 1.055 35 N CA -0.294 52.641 53.050 -0.192 0.000 0.961 35 N CB 0.556 38.972 38.487 -0.118 0.000 1.121 35 N HN 0.517 nan 8.380 nan 0.000 0.476 36 Y N -0.378 119.912 120.300 -0.017 0.000 2.457 36 Y HA 0.523 5.052 4.550 -0.035 0.000 0.333 36 Y C 0.858 176.655 175.900 -0.172 0.000 1.119 36 Y CA -0.661 57.401 58.100 -0.064 0.000 1.143 36 Y CB 1.665 40.191 38.460 0.109 0.000 1.230 36 Y HN 0.471 nan 8.280 nan 0.000 0.469 37 S N 2.369 118.019 115.700 -0.083 0.000 2.618 37 S HA 0.760 5.209 4.470 -0.035 0.000 0.277 37 S C -1.997 172.537 174.600 -0.109 0.000 1.138 37 S CA -0.856 57.321 58.200 -0.037 0.000 0.844 37 S CB 1.651 64.853 63.200 0.002 0.000 1.127 37 S HN 0.750 nan 8.310 nan 0.000 0.474 38 L N 2.350 123.644 121.223 0.117 0.000 2.365 38 L HA 0.845 5.164 4.340 -0.035 0.000 0.273 38 L C -0.554 176.385 176.870 0.115 0.000 1.000 38 L CA -0.081 54.760 54.840 0.001 0.000 0.819 38 L CB 2.128 44.202 42.059 0.025 0.000 1.284 38 L HN 1.113 nan 8.230 nan 0.000 0.418 39 T N 0.680 115.296 114.554 0.103 0.000 2.907 39 T HA 0.704 5.033 4.350 -0.035 0.000 0.292 39 T C -0.945 173.882 174.700 0.212 0.000 1.043 39 T CA -0.558 61.608 62.100 0.110 0.000 1.003 39 T CB 1.686 70.560 68.868 0.009 0.000 1.084 39 T HN 0.618 nan 8.240 nan 0.000 0.483 40 Y N -1.073 119.314 120.300 0.145 0.000 2.597 40 Y HA 0.828 5.357 4.550 -0.035 0.000 0.340 40 Y C -0.913 175.091 175.900 0.174 0.000 1.097 40 Y CA -1.219 56.989 58.100 0.179 0.000 1.037 40 Y CB 1.538 40.178 38.460 0.300 0.000 1.305 40 Y HN 0.844 nan 8.280 nan 0.000 0.463 41 S N 2.244 118.139 115.700 0.325 0.000 2.672 41 S HA 0.493 4.942 4.470 -0.035 0.000 0.291 41 S C -1.336 173.375 174.600 0.184 0.000 1.145 41 S CA -0.879 57.429 58.200 0.181 0.000 1.013 41 S CB 0.701 63.937 63.200 0.060 0.000 1.017 41 S HN 0.731 nan 8.310 nan 0.000 0.487 42 K N 2.179 122.673 120.400 0.156 0.000 2.138 42 K HA 0.215 4.514 4.320 -0.035 0.000 0.251 42 K C 0.163 176.742 176.600 -0.036 0.000 1.015 42 K CA -0.487 55.746 56.287 -0.090 0.000 0.917 42 K CB 0.509 32.937 32.500 -0.120 0.000 1.021 42 K HN 0.656 nan 8.250 nan 0.000 0.485 43 E N 0.142 120.290 120.200 -0.087 0.000 2.290 43 E HA 0.100 4.429 4.350 -0.035 0.000 0.277 43 E C 0.453 177.052 176.600 -0.001 0.000 1.035 43 E CA 0.555 56.949 56.400 -0.011 0.000 0.873 43 E CB 0.463 30.160 29.700 -0.005 0.000 1.029 43 E HN 0.740 nan 8.360 nan 0.000 0.419 44 G N 4.598 113.410 108.800 0.020 0.000 3.211 44 G HA2 -0.259 3.680 3.960 -0.035 0.000 0.206 44 G HA3 -0.259 3.680 3.960 -0.035 0.000 0.206 44 G C -0.172 174.747 174.900 0.032 0.000 1.418 44 G CA -0.074 45.039 45.100 0.023 0.000 0.958 44 G HN 0.560 nan 8.290 nan 0.000 0.567 45 E N 0.952 121.180 120.200 0.047 0.000 2.373 45 E HA 0.585 4.914 4.350 -0.035 0.000 0.267 45 E C 0.428 177.052 176.600 0.040 0.000 1.032 45 E CA 0.034 56.473 56.400 0.065 0.000 0.889 45 E CB 1.236 31.020 29.700 0.141 0.000 0.984 45 E HN 0.311 nan 8.360 nan 0.000 0.425 46 K N 1.257 121.664 120.400 0.012 0.000 2.675 46 K HA 0.172 4.471 4.320 -0.035 0.000 0.213 46 K C -1.041 175.517 176.600 -0.071 0.000 1.074 46 K CA -0.044 56.233 56.287 -0.017 0.000 1.172 46 K CB 0.116 32.608 32.500 -0.012 0.000 0.927 46 K HN 0.385 nan 8.250 nan 0.000 0.471 47 T N 0.129 114.614 114.554 -0.114 0.000 2.807 47 T HA 0.315 4.644 4.350 -0.035 0.000 0.279 47 T C -0.516 173.867 174.700 -0.528 0.000 0.993 47 T CA -0.660 61.244 62.100 -0.328 0.000 0.970 47 T CB 1.710 70.333 68.868 -0.407 0.000 0.950 47 T HN -0.013 nan 8.240 nan 0.000 0.441 48 T N 3.428 117.662 114.554 -0.534 0.000 2.799 48 T HA 0.530 4.858 4.350 -0.035 0.000 0.286 48 T C -0.837 173.452 174.700 -0.685 0.000 0.973 48 T CA -0.339 61.486 62.100 -0.459 0.000 1.035 48 T CB 0.212 68.939 68.868 -0.234 0.000 0.932 48 T HN 0.404 nan 8.240 nan 0.000 0.469 49 Y N 0.719 120.740 120.300 -0.464 0.000 2.567 49 Y HA 0.518 5.047 4.550 -0.035 0.000 0.333 49 Y C 0.649 176.278 175.900 -0.452 0.000 1.106 49 Y CA -1.297 56.510 58.100 -0.489 0.000 1.157 49 Y CB 1.202 39.299 38.460 -0.604 0.000 1.277 49 Y HN 0.545 nan 8.280 nan 0.000 0.490 50 E N 0.480 120.650 120.200 -0.050 0.000 2.214 50 E HA 0.289 4.618 4.350 -0.035 0.000 0.274 50 E C -0.767 175.869 176.600 0.060 0.000 0.977 50 E CA -0.826 55.588 56.400 0.023 0.000 0.827 50 E CB 1.330 31.070 29.700 0.067 0.000 1.130 50 E HN 0.830 nan 8.360 nan 0.000 0.394 51 c N 5.463 124.082 118.600 0.031 0.000 2.431 51 c HA 0.012 4.561 4.570 -0.035 0.000 0.397 51 c C -1.411 172.396 174.090 -0.472 0.000 1.436 51 c CA -0.913 55.244 56.329 -0.287 0.000 1.596 51 c CB -0.165 41.935 42.510 -0.683 0.000 2.550 51 c HN 0.657 nan 8.230 nan 0.000 0.596 52 P HA 0.188 nan 4.420 nan 0.000 0.245 52 P C -0.506 176.532 177.300 -0.435 0.000 1.203 52 P CA 1.114 63.854 63.100 -0.600 0.000 0.792 52 P CB 0.113 31.130 31.700 -1.138 0.000 0.997 53 D N -1.419 118.657 120.400 -0.541 0.000 2.296 53 D HA 0.086 4.705 4.640 -0.035 0.000 0.224 53 D C -0.638 175.484 176.300 -0.298 0.000 1.324 53 D CA -0.414 53.408 54.000 -0.297 0.000 0.940 53 D CB -0.012 40.715 40.800 -0.122 0.000 1.492 53 D HN -0.102 nan 8.370 nan 0.000 0.531 54 Y N 1.386 121.647 120.300 -0.065 0.000 2.482 54 Y HA 0.228 4.756 4.550 -0.035 0.000 0.270 54 Y C 2.142 178.014 175.900 -0.046 0.000 1.152 54 Y CA 0.301 58.388 58.100 -0.022 0.000 1.292 54 Y CB 0.833 39.328 38.460 0.058 0.000 1.070 54 Y HN 0.110 nan 8.280 nan 0.000 0.528 55 K N -1.097 119.348 120.400 0.074 0.000 2.313 55 K HA 0.043 4.342 4.320 -0.035 0.000 0.197 55 K C 1.774 178.342 176.600 -0.054 0.000 1.061 55 K CA 0.893 57.193 56.287 0.021 0.000 0.980 55 K CB 0.132 32.646 32.500 0.023 0.000 0.888 55 K HN 0.033 nan 8.250 nan 0.000 0.502 56 T N 0.723 115.210 114.554 -0.111 0.000 2.788 56 T HA -0.063 4.266 4.350 -0.035 0.000 0.268 56 T C 1.652 176.203 174.700 -0.247 0.000 1.044 56 T CA 1.359 63.310 62.100 -0.249 0.000 1.139 56 T CB -0.003 68.571 68.868 -0.491 0.000 0.867 56 T HN 0.026 nan 8.240 nan 0.000 0.454 57 S N -0.255 115.349 115.700 -0.160 0.000 2.540 57 S HA 0.515 4.964 4.470 -0.035 0.000 0.218 57 S C 1.036 175.646 174.600 0.017 0.000 0.977 57 S CA 0.131 58.288 58.200 -0.071 0.000 0.918 57 S CB 0.406 63.558 63.200 -0.079 0.000 0.806 57 S HN 0.807 nan 8.310 nan 0.000 0.496 58 G N 2.700 111.485 108.800 -0.026 0.000 2.466 58 G HA2 -0.147 3.792 3.960 -0.035 0.000 0.218 58 G HA3 -0.147 3.792 3.960 -0.035 0.000 0.218 58 G C -3.158 171.724 174.900 -0.030 0.000 1.237 58 G CA -0.875 44.219 45.100 -0.011 0.000 0.954 58 G HN 0.194 nan 8.290 nan 0.000 0.580 59 P HA 0.315 nan 4.420 nan 0.000 0.281 59 P C -0.005 177.162 177.300 -0.221 0.000 1.252 59 P CA 0.275 63.319 63.100 -0.093 0.000 0.778 59 P CB 0.674 32.333 31.700 -0.069 0.000 0.895 60 N N -0.461 117.973 118.700 -0.443 0.000 2.776 60 N HA -0.123 4.596 4.740 -0.035 0.000 0.249 60 N C -0.404 174.330 175.510 -1.294 0.000 1.111 60 N CA 1.378 53.736 53.050 -1.152 0.000 0.711 60 N CB -1.738 36.273 38.487 -0.793 0.000 1.065 60 N HN 0.704 nan 8.380 nan 0.000 0.556 61 S N -2.028 113.167 115.700 -0.843 0.000 2.632 61 S HA 0.768 5.217 4.470 -0.035 0.000 0.289 61 S C -0.477 173.927 174.600 -0.327 0.000 1.115 61 S CA -0.685 57.152 58.200 -0.605 0.000 0.889 61 S CB 3.260 66.214 63.200 -0.411 0.000 1.116 61 S HN 0.349 nan 8.310 nan 0.000 0.486 62 c N 2.391 120.769 118.600 -0.370 0.000 2.446 62 c HA 0.745 5.294 4.570 -0.035 0.000 0.329 62 c C -1.183 172.509 174.090 -0.664 0.000 1.166 62 c CA -0.729 55.340 56.329 -0.434 0.000 1.341 62 c CB -0.265 42.039 42.510 -0.342 0.000 1.970 62 c HN 0.852 nan 8.230 nan 0.000 0.452 63 F N 5.845 125.319 119.950 -0.794 0.000 2.436 63 F HA 0.749 5.255 4.527 -0.035 0.000 0.340 63 F C -1.175 174.098 175.800 -0.878 0.000 1.113 63 F CA -0.896 56.684 58.000 -0.701 0.000 1.022 63 F CB 0.699 39.450 39.000 -0.415 0.000 1.128 63 F HN 0.567 nan 8.300 nan 0.000 0.466 64 F N 4.986 124.066 119.950 -1.450 0.000 2.332 64 F HA 0.313 4.819 4.527 -0.035 0.000 0.368 64 F C 0.596 175.731 175.800 -1.109 0.000 1.110 64 F CA -0.694 56.627 58.000 -1.131 0.000 1.087 64 F CB 1.054 39.305 39.000 -1.248 0.000 1.235 64 F HN 0.568 nan 8.300 nan 0.000 0.470 65 S N 2.680 118.081 115.700 -0.499 0.000 2.587 65 S HA 0.114 4.563 4.470 -0.035 0.000 0.260 65 S C 1.380 175.936 174.600 -0.073 0.000 1.353 65 S CA -0.631 57.451 58.200 -0.196 0.000 0.995 65 S CB 0.843 64.125 63.200 0.137 0.000 0.912 65 S HN 0.733 nan 8.310 nan 0.000 0.568 66 K N 0.513 120.884 120.400 -0.048 0.000 2.107 66 K HA -0.279 4.020 4.320 -0.035 0.000 0.211 66 K C 2.351 178.894 176.600 -0.095 0.000 1.049 66 K CA 2.026 58.276 56.287 -0.062 0.000 0.927 66 K CB -0.397 32.061 32.500 -0.070 0.000 0.714 66 K HN 0.795 nan 8.250 nan 0.000 0.452 67 Q N -0.027 119.678 119.800 -0.159 0.000 2.234 67 Q HA -0.193 4.126 4.340 -0.035 0.000 0.206 67 Q C 1.099 176.852 176.000 -0.411 0.000 0.980 67 Q CA 1.618 57.220 55.803 -0.334 0.000 0.869 67 Q CB 0.089 28.514 28.738 -0.522 0.000 0.912 67 Q HN 0.513 nan 8.270 nan 0.000 0.436 68 Y N -0.887 119.416 120.300 0.004 0.000 2.462 68 Y HA 0.211 4.740 4.550 -0.035 0.000 0.253 68 Y C 0.500 176.454 175.900 0.091 0.000 1.095 68 Y CA -0.047 58.094 58.100 0.068 0.000 1.283 68 Y CB 0.964 39.511 38.460 0.144 0.000 1.138 68 Y HN -0.137 nan 8.280 nan 0.000 0.522 69 T N 1.783 116.437 114.554 0.166 0.000 2.749 69 T HA 0.323 4.652 4.350 -0.035 0.000 0.295 69 T C -0.088 174.679 174.700 0.111 0.000 0.936 69 T CA -0.449 61.746 62.100 0.159 0.000 1.060 69 T CB 0.523 69.469 68.868 0.131 0.000 0.904 69 T HN 0.194 nan 8.240 nan 0.000 0.500 70 S N 3.687 119.486 115.700 0.164 0.000 2.532 70 S HA 0.687 5.136 4.470 -0.035 0.000 0.299 70 S C -0.353 174.265 174.600 0.031 0.000 1.105 70 S CA -0.925 57.329 58.200 0.090 0.000 1.018 70 S CB 0.657 63.913 63.200 0.093 0.000 1.021 70 S HN 0.376 nan 8.310 nan 0.000 0.483 71 I N 2.256 122.768 120.570 -0.096 0.000 3.079 71 I HA 0.305 4.454 4.170 -0.035 0.000 0.295 71 I C 0.487 176.522 176.117 -0.137 0.000 1.094 71 I CA -0.054 61.009 61.300 -0.396 0.000 1.295 71 I CB -0.144 37.269 38.000 -0.980 0.000 1.443 71 I HN 0.847 nan 8.210 nan 0.000 0.607 72 W N 1.803 123.049 121.300 -0.091 0.000 5.538 72 W HA -0.237 4.402 4.660 -0.035 0.000 0.377 72 W C -0.001 176.486 176.519 -0.053 0.000 1.406 72 W CA 0.137 57.424 57.345 -0.096 0.000 0.940 72 W CB -1.525 27.895 29.460 -0.068 0.000 2.536 72 W HN 0.459 nan 8.180 nan 0.000 1.504 73 K N 0.169 120.620 120.400 0.086 0.000 2.375 73 K HA 0.585 4.884 4.320 -0.035 0.000 0.249 73 K C -0.002 176.614 176.600 0.027 0.000 0.942 73 K CA -1.149 55.148 56.287 0.016 0.000 0.806 73 K CB 1.862 34.286 32.500 -0.126 0.000 1.227 73 K HN -0.070 nan 8.250 nan 0.000 0.430 74 I N 3.210 123.795 120.570 0.026 0.000 2.315 74 I HA 0.164 4.313 4.170 -0.035 0.000 0.291 74 I C -0.512 175.639 176.117 0.058 0.000 1.006 74 I CA -0.664 60.700 61.300 0.106 0.000 1.265 74 I CB 0.414 38.504 38.000 0.149 0.000 1.387 74 I HN 0.342 nan 8.210 nan 0.000 0.475 75 Y N 6.498 126.794 120.300 -0.008 0.000 2.308 75 Y HA 0.407 4.936 4.550 -0.035 0.000 0.329 75 Y C 0.312 176.231 175.900 0.033 0.000 1.111 75 Y CA -0.476 57.620 58.100 -0.006 0.000 1.179 75 Y CB 1.092 39.460 38.460 -0.153 0.000 1.201 75 Y HN 0.354 nan 8.280 nan 0.000 0.483 76 I N 5.522 126.186 120.570 0.156 0.000 2.313 76 I HA 0.220 4.368 4.170 -0.035 0.000 0.286 76 I C -0.799 175.347 176.117 0.048 0.000 1.091 76 I CA -0.253 61.017 61.300 -0.050 0.000 1.216 76 I CB -0.123 37.783 38.000 -0.157 0.000 1.434 76 I HN 0.315 nan 8.210 nan 0.000 0.487 77 I N 3.896 124.504 120.570 0.063 0.000 2.395 77 I HA 0.330 4.479 4.170 -0.035 0.000 0.289 77 I C 0.481 176.632 176.117 0.056 0.000 1.023 77 I CA 0.072 61.452 61.300 0.134 0.000 1.350 77 I CB 1.247 39.344 38.000 0.162 0.000 1.409 77 I HN 0.445 nan 8.210 nan 0.000 0.507 78 T N 5.674 120.269 114.554 0.068 0.000 2.952 78 T HA 0.621 4.950 4.350 -0.035 0.000 0.305 78 T C -0.902 173.793 174.700 -0.008 0.000 1.064 78 T CA -0.367 61.745 62.100 0.020 0.000 1.008 78 T CB 1.513 70.379 68.868 -0.003 0.000 1.078 78 T HN 0.258 nan 8.240 nan 0.000 0.459 79 V N 5.321 125.202 119.914 -0.055 0.000 2.630 79 V HA 0.635 4.733 4.120 -0.035 0.000 0.305 79 V C -0.280 175.731 176.094 -0.138 0.000 1.046 79 V CA -1.036 61.150 62.300 -0.191 0.000 0.934 79 V CB 1.937 33.541 31.823 -0.364 0.000 1.003 79 V HN 0.871 nan 8.190 nan 0.000 0.451 80 N N 2.323 120.925 118.700 -0.162 0.000 2.284 80 N HA 0.714 5.433 4.740 -0.035 0.000 0.300 80 N C -0.738 174.704 175.510 -0.115 0.000 1.047 80 N CA -0.337 52.654 53.050 -0.100 0.000 0.821 80 N CB 2.323 40.760 38.487 -0.084 0.000 1.337 80 N HN 0.831 nan 8.380 nan 0.000 0.482 81 A N 1.067 123.810 122.820 -0.128 0.000 2.291 81 A HA 0.633 4.932 4.320 -0.035 0.000 0.311 81 A C -0.185 177.256 177.584 -0.238 0.000 1.224 81 A CA -0.603 51.260 52.037 -0.290 0.000 0.821 81 A CB 0.261 19.154 19.000 -0.178 0.000 1.172 81 A HN 0.579 nan 8.150 nan 0.000 0.494 82 T N 0.671 115.055 114.554 -0.284 0.000 2.812 82 T HA 0.658 4.987 4.350 -0.035 0.000 0.282 82 T C -0.305 174.287 174.700 -0.181 0.000 0.990 82 T CA -0.830 61.162 62.100 -0.181 0.000 0.960 82 T CB 1.206 69.995 68.868 -0.130 0.000 0.948 82 T HN 0.768 nan 8.240 nan 0.000 0.438 83 N N 1.851 120.476 118.700 -0.126 0.000 3.184 83 N HA 0.271 4.990 4.740 -0.035 0.000 0.353 83 N C 0.934 176.406 175.510 -0.063 0.000 1.441 83 N CA -1.107 51.887 53.050 -0.094 0.000 0.723 83 N CB 0.756 39.197 38.487 -0.078 0.000 1.547 83 N HN 0.611 nan 8.380 nan 0.000 0.624 84 Q N -1.382 118.391 119.800 -0.045 0.000 2.311 84 Q HA 0.093 4.412 4.340 -0.035 0.000 0.203 84 Q C 1.200 177.183 176.000 -0.029 0.000 0.954 84 Q CA 0.777 56.560 55.803 -0.034 0.000 0.885 84 Q CB -0.012 28.711 28.738 -0.025 0.000 0.963 84 Q HN 0.600 nan 8.270 nan 0.000 0.471 85 M N -0.882 118.700 119.600 -0.029 0.000 2.193 85 M HA 0.144 4.602 4.480 -0.035 0.000 0.265 85 M C 0.741 177.026 176.300 -0.025 0.000 1.071 85 M CA 1.516 56.802 55.300 -0.023 0.000 1.140 85 M CB 0.468 33.057 32.600 -0.018 0.000 1.369 85 M HN 0.226 nan 8.290 nan 0.000 0.423 86 G N -1.958 106.822 108.800 -0.034 0.000 2.529 86 G HA2 0.549 4.488 3.960 -0.035 0.000 0.238 86 G HA3 0.549 4.488 3.960 -0.035 0.000 0.238 86 G C -1.638 173.233 174.900 -0.049 0.000 1.207 86 G CA -0.083 44.996 45.100 -0.035 0.000 0.928 86 G HN 0.451 nan 8.290 nan 0.000 0.495 87 S N -1.222 114.450 115.700 -0.046 0.000 2.558 87 S HA 0.771 5.220 4.470 -0.035 0.000 0.277 87 S C -0.773 173.801 174.600 -0.043 0.000 1.143 87 S CA 0.112 58.276 58.200 -0.060 0.000 0.865 87 S CB 1.263 64.425 63.200 -0.063 0.000 1.102 87 S HN 2.136 nan 8.310 nan 0.000 0.454 88 S N 0.569 116.242 115.700 -0.045 0.000 2.564 88 S HA 0.893 5.342 4.470 -0.035 0.000 0.274 88 S C -0.867 173.719 174.600 -0.022 0.000 1.124 88 S CA -0.723 57.463 58.200 -0.023 0.000 0.869 88 S CB 1.775 64.972 63.200 -0.005 0.000 1.105 88 S HN 0.809 nan 8.310 nan 0.000 0.472 89 S N 1.606 117.299 115.700 -0.011 0.000 2.532 89 S HA 0.774 5.223 4.470 -0.035 0.000 0.301 89 S C 0.162 174.766 174.600 0.007 0.000 1.083 89 S CA -0.693 57.501 58.200 -0.011 0.000 1.025 89 S CB 1.621 64.812 63.200 -0.016 0.000 1.056 89 S HN 1.079 nan 8.310 nan 0.000 0.494 90 S N 1.514 117.220 115.700 0.010 0.000 2.655 90 S HA 0.356 4.805 4.470 -0.035 0.000 0.265 90 S C -0.479 174.139 174.600 0.029 0.000 1.240 90 S CA -0.691 57.528 58.200 0.033 0.000 0.986 90 S CB 0.196 63.423 63.200 0.044 0.000 0.985 90 S HN 0.578 nan 8.310 nan 0.000 0.562 91 D N 2.712 123.138 120.400 0.044 0.000 2.414 91 D HA 0.307 4.926 4.640 -0.035 0.000 0.242 91 D C -2.041 174.274 176.300 0.025 0.000 1.129 91 D CA -0.892 53.132 54.000 0.040 0.000 0.885 91 D CB 0.511 41.346 40.800 0.058 0.000 1.198 91 D HN 0.438 nan 8.370 nan 0.000 0.437 92 P HA 0.094 nan 4.420 nan 0.000 0.271 92 P C -0.528 176.721 177.300 -0.085 0.000 1.216 92 P CA -0.549 62.500 63.100 -0.085 0.000 0.776 92 P CB 0.728 32.320 31.700 -0.179 0.000 0.881 93 L N 4.668 125.844 121.223 -0.078 0.000 2.287 93 L HA 0.374 4.693 4.340 -0.035 0.000 0.287 93 L C -0.961 175.863 176.870 -0.076 0.000 1.022 93 L CA -0.838 54.000 54.840 -0.002 0.000 0.814 93 L CB 0.345 42.452 42.059 0.080 0.000 1.217 93 L HN 0.196 nan 8.230 nan 0.000 0.420 94 Y N 4.782 125.138 120.300 0.095 0.000 2.452 94 Y HA 0.459 4.988 4.550 -0.035 0.000 0.348 94 Y C -0.027 175.925 175.900 0.088 0.000 0.985 94 Y CA -0.330 57.826 58.100 0.093 0.000 1.214 94 Y CB 0.957 39.462 38.460 0.076 0.000 1.136 94 Y HN 0.282 nan 8.280 nan 0.000 0.523 95 V N 3.517 123.549 119.914 0.196 0.000 2.448 95 V HA 0.231 4.330 4.120 -0.035 0.000 0.295 95 V C -0.633 175.498 176.094 0.062 0.000 1.025 95 V CA -0.860 61.496 62.300 0.094 0.000 0.859 95 V CB 1.751 33.563 31.823 -0.017 0.000 0.988 95 V HN 0.569 nan 8.190 nan 0.000 0.431 96 D N 3.618 124.047 120.400 0.048 0.000 2.464 96 D HA 0.308 4.927 4.640 -0.035 0.000 0.243 96 D C 0.977 177.165 176.300 -0.186 0.000 1.104 96 D CA -0.380 53.620 54.000 0.001 0.000 0.883 96 D CB 1.910 42.804 40.800 0.157 0.000 1.050 96 D HN 0.222 nan 8.370 nan 0.000 0.524 97 V N 3.022 122.703 119.914 -0.389 0.000 2.428 97 V HA -0.324 3.775 4.120 -0.035 0.000 0.255 97 V C 2.306 178.151 176.094 -0.415 0.000 1.080 97 V CA 2.307 64.296 62.300 -0.518 0.000 1.083 97 V CB -1.200 30.239 31.823 -0.640 0.000 0.665 97 V HN 0.570 nan 8.190 nan 0.000 0.461 98 T N -0.599 113.620 114.554 -0.558 0.000 2.778 98 T HA -0.222 4.107 4.350 -0.035 0.000 0.269 98 T C 1.247 175.595 174.700 -0.587 0.000 1.050 98 T CA 2.152 63.811 62.100 -0.735 0.000 1.137 98 T CB -0.412 67.781 68.868 -1.126 0.000 0.860 98 T HN 0.730 nan 8.240 nan 0.000 0.468 99 Y N 0.505 120.735 120.300 -0.116 0.000 2.636 99 Y HA 0.461 4.989 4.550 -0.035 0.000 0.260 99 Y C 1.191 177.092 175.900 0.002 0.000 1.177 99 Y CA -0.825 57.219 58.100 -0.094 0.000 1.209 99 Y CB -0.292 38.128 38.460 -0.066 0.000 1.166 99 Y HN 0.246 nan 8.280 nan 0.000 0.531 100 I N -2.664 117.963 120.570 0.094 0.000 3.654 100 I HA 0.385 4.534 4.170 -0.035 0.000 0.337 100 I C -0.884 175.342 176.117 0.182 0.000 1.568 100 I CA -0.474 60.942 61.300 0.193 0.000 1.115 100 I CB 0.124 38.172 38.000 0.080 0.000 1.300 100 I HN -0.229 nan 8.210 nan 0.000 0.471 101 V N 2.045 122.036 119.914 0.130 0.000 2.408 101 V HA 0.310 4.409 4.120 -0.035 0.000 0.267 101 V C 0.082 176.305 176.094 0.216 0.000 1.047 101 V CA -0.033 62.348 62.300 0.136 0.000 0.937 101 V CB 0.786 32.654 31.823 0.074 0.000 0.999 101 V HN 0.503 nan 8.190 nan 0.000 0.472 102 E N 7.473 127.804 120.200 0.219 0.000 2.373 102 E HA 0.401 4.730 4.350 -0.035 0.000 0.251 102 E C -2.774 173.910 176.600 0.141 0.000 0.923 102 E CA -1.732 54.789 56.400 0.202 0.000 0.798 102 E CB 2.519 32.340 29.700 0.201 0.000 1.303 102 E HN 0.490 nan 8.360 nan 0.000 0.412 103 P HA 0.151 nan 4.420 nan 0.000 0.277 103 P C -0.549 176.782 177.300 0.052 0.000 1.240 103 P CA -0.293 62.850 63.100 0.071 0.000 0.798 103 P CB 1.150 32.910 31.700 0.099 0.000 0.979 104 E N 2.124 122.343 120.200 0.032 0.000 2.410 104 E HA 0.147 4.476 4.350 -0.035 0.000 0.255 104 E C -1.997 174.625 176.600 0.038 0.000 1.194 104 E CA -1.387 55.032 56.400 0.033 0.000 0.955 104 E CB -0.809 28.907 29.700 0.027 0.000 0.988 104 E HN 0.403 nan 8.360 nan 0.000 0.461 105 P HA 0.083 nan 4.420 nan 0.000 0.272 105 P C -2.492 174.846 177.300 0.063 0.000 1.223 105 P CA -1.060 62.058 63.100 0.031 0.000 0.784 105 P CB -0.145 31.571 31.700 0.026 0.000 0.923 106 P HA 0.052 nan 4.420 nan 0.000 0.267 106 P C -0.083 177.278 177.300 0.101 0.000 1.200 106 P CA 0.346 63.525 63.100 0.132 0.000 0.772 106 P CB 0.447 32.180 31.700 0.055 0.000 0.855 107 R N 1.127 121.702 120.500 0.126 0.000 2.944 107 R HA 0.494 4.813 4.340 -0.035 0.000 0.233 107 R C -0.184 176.181 176.300 0.109 0.000 1.346 107 R CA -1.036 55.120 56.100 0.094 0.000 1.082 107 R CB -0.062 30.281 30.300 0.071 0.000 1.434 107 R HN 0.264 nan 8.270 nan 0.000 0.510 108 N N -0.532 118.212 118.700 0.075 0.000 2.716 108 N HA -0.199 4.520 4.740 -0.035 0.000 0.250 108 N C -0.962 174.597 175.510 0.082 0.000 1.033 108 N CA 0.266 53.353 53.050 0.060 0.000 0.727 108 N CB -0.845 37.666 38.487 0.040 0.000 0.950 108 N HN 0.368 nan 8.380 nan 0.000 0.541 109 L N 1.213 122.497 121.223 0.102 0.000 2.455 109 L HA 0.238 4.557 4.340 -0.035 0.000 0.272 109 L C 0.571 177.484 176.870 0.070 0.000 1.174 109 L CA 0.761 55.676 54.840 0.125 0.000 0.869 109 L CB 0.617 42.737 42.059 0.101 0.000 1.130 109 L HN 0.220 nan 8.230 nan 0.000 0.474 110 T N 3.418 118.002 114.554 0.050 0.000 2.903 110 T HA 0.699 5.027 4.350 -0.035 0.000 0.299 110 T C -0.682 174.010 174.700 -0.015 0.000 1.093 110 T CA -0.870 61.230 62.100 0.000 0.000 1.002 110 T CB 1.246 70.086 68.868 -0.046 0.000 1.127 110 T HN 0.505 nan 8.240 nan 0.000 0.488 111 L N 1.181 122.405 121.223 0.001 0.000 2.409 111 L HA 0.636 4.955 4.340 -0.035 0.000 0.272 111 L C -0.437 176.460 176.870 0.044 0.000 0.980 111 L CA -0.670 54.186 54.840 0.026 0.000 0.826 111 L CB 2.276 44.374 42.059 0.065 0.000 1.268 111 L HN 0.745 nan 8.230 nan 0.000 0.407 112 E N 1.935 122.196 120.200 0.102 0.000 2.293 112 E HA 0.489 4.818 4.350 -0.035 0.000 0.270 112 E C -1.413 175.272 176.600 0.142 0.000 0.879 112 E CA -0.801 55.698 56.400 0.166 0.000 0.756 112 E CB 3.436 33.307 29.700 0.285 0.000 1.208 112 E HN 0.176 nan 8.360 nan 0.000 0.428 113 V N 3.088 123.011 119.914 0.015 0.000 2.383 113 V HA 0.345 4.444 4.120 -0.035 0.000 0.275 113 V C -0.023 175.933 176.094 -0.231 0.000 1.036 113 V CA -0.259 61.969 62.300 -0.120 0.000 0.889 113 V CB 1.128 32.903 31.823 -0.080 0.000 0.985 113 V HN 0.555 nan 8.190 nan 0.000 0.459 114 K N 2.930 123.002 120.400 -0.545 0.000 2.409 114 K HA 0.730 5.029 4.320 -0.035 0.000 0.252 114 K C -1.094 175.125 176.600 -0.635 0.000 1.036 114 K CA -0.704 55.214 56.287 -0.616 0.000 0.871 114 K CB 2.141 34.140 32.500 -0.834 0.000 1.374 114 K HN 0.711 nan 8.250 nan 0.000 0.459 115 Q N 1.364 120.974 119.800 -0.318 0.000 2.378 115 Q HA 0.252 4.571 4.340 -0.035 0.000 0.262 115 Q C -1.028 174.989 176.000 0.027 0.000 0.978 115 Q CA -0.455 55.297 55.803 -0.085 0.000 0.918 115 Q CB 1.234 29.930 28.738 -0.070 0.000 1.415 115 Q HN 0.551 nan 8.270 nan 0.000 0.409 116 L N 1.387 122.683 121.223 0.121 0.000 2.526 116 L HA 0.513 4.832 4.340 -0.035 0.000 0.210 116 L C 0.384 177.274 176.870 0.034 0.000 1.048 116 L CA 0.317 55.196 54.840 0.066 0.000 0.852 116 L CB -0.457 41.643 42.059 0.068 0.000 1.128 116 L HN 0.619 nan 8.230 nan 0.000 0.482 121 T N 0.273 114.910 114.554 0.138 0.000 2.897 121 T HA 0.513 4.842 4.350 -0.035 0.000 0.294 121 T C -1.215 173.554 174.700 0.114 0.000 1.004 121 T CA -0.134 62.001 62.100 0.058 0.000 1.106 121 T CB -0.125 68.734 68.868 -0.015 0.000 0.949 121 T HN 0.461 nan 8.240 nan 0.000 0.520 122 Y N 2.776 123.001 120.300 -0.126 0.000 2.609 122 Y HA 0.712 5.240 4.550 -0.038 0.000 0.336 122 Y C -1.736 174.045 175.900 -0.200 0.000 1.129 122 Y CA -1.797 56.125 58.100 -0.298 0.000 1.040 122 Y CB 0.807 38.766 38.460 -0.835 0.000 1.310 122 Y HN 0.590 nan 8.280 nan 0.000 0.460 123 L N 4.449 125.632 121.223 -0.067 0.000 2.309 123 L HA 0.635 4.954 4.340 -0.035 0.000 0.282 123 L C -1.250 175.791 176.870 0.286 0.000 1.036 123 L CA -0.804 54.053 54.840 0.028 0.000 0.806 123 L CB 0.967 43.054 42.059 0.046 0.000 1.220 123 L HN 0.815 nan 8.230 nan 0.000 0.429 124 W N 5.922 127.236 121.300 0.024 0.000 2.785 124 W HA 0.679 5.318 4.660 -0.036 0.000 0.333 124 W C -1.798 174.791 176.519 0.117 0.000 1.062 124 W CA -1.686 55.730 57.345 0.118 0.000 1.233 124 W CB -0.115 29.459 29.460 0.191 0.000 1.413 124 W HN 0.354 nan 8.180 nan 0.000 0.489 125 V N 3.910 123.910 119.914 0.144 0.000 2.546 125 V HA 0.448 4.547 4.120 -0.035 0.000 0.284 125 V C -0.047 175.957 176.094 -0.150 0.000 1.050 125 V CA -0.654 61.716 62.300 0.117 0.000 0.981 125 V CB 0.920 32.996 31.823 0.421 0.000 0.990 125 V HN 0.561 nan 8.190 nan 0.000 0.474 126 K N 4.121 124.411 120.400 -0.184 0.000 2.601 126 K HA 0.496 4.795 4.320 -0.035 0.000 0.249 126 K C -1.444 175.066 176.600 -0.150 0.000 0.966 126 K CA -0.612 55.394 56.287 -0.469 0.000 0.827 126 K CB 1.649 33.746 32.500 -0.673 0.000 1.178 126 K HN 0.832 nan 8.250 nan 0.000 0.437 127 W N 1.100 122.265 121.300 -0.225 0.000 3.205 127 W HA 0.706 5.343 4.660 -0.038 0.000 0.336 127 W C -1.014 175.392 176.519 -0.189 0.000 1.171 127 W CA -1.064 56.177 57.345 -0.174 0.000 1.035 127 W CB 0.828 30.199 29.460 -0.148 0.000 1.500 127 W HN 0.328 nan 8.180 nan 0.000 0.602 128 S N 1.705 117.508 115.700 0.171 0.000 2.570 128 S HA 0.699 5.148 4.470 -0.035 0.000 0.286 128 S C -2.611 172.132 174.600 0.238 0.000 1.099 128 S CA -1.636 56.612 58.200 0.081 0.000 0.913 128 S CB 1.470 64.697 63.200 0.046 0.000 1.085 128 S HN 0.383 nan 8.310 nan 0.000 0.480 129 P HA 0.435 nan 4.420 nan 0.000 0.279 129 P C -2.857 174.543 177.300 0.166 0.000 1.282 129 P CA -1.711 61.572 63.100 0.305 0.000 0.788 129 P CB -0.942 30.961 31.700 0.338 0.000 1.139 130 P HA -0.002 nan 4.420 nan 0.000 0.269 130 P C 1.255 178.571 177.300 0.027 0.000 1.209 130 P CA 0.475 63.606 63.100 0.053 0.000 0.776 130 P CB -0.042 31.664 31.700 0.010 0.000 0.876 131 T N 1.731 116.296 114.554 0.018 0.000 2.821 131 T HA -0.100 4.229 4.350 -0.035 0.000 0.267 131 T C 1.536 176.232 174.700 -0.007 0.000 1.046 131 T CA 1.396 63.504 62.100 0.012 0.000 1.139 131 T CB -0.860 68.016 68.868 0.013 0.000 0.871 131 T HN 0.418 nan 8.240 nan 0.000 0.454 132 I N 1.130 121.685 120.570 -0.026 0.000 2.439 132 I HA 0.105 4.254 4.170 -0.035 0.000 0.251 132 I C 1.269 177.328 176.117 -0.096 0.000 1.139 132 I CA 0.499 61.773 61.300 -0.043 0.000 1.438 132 I CB -1.541 36.438 38.000 -0.035 0.000 1.085 132 I HN 0.199 nan 8.210 nan 0.000 0.427 133 T N 0.121 114.565 114.554 -0.184 0.000 2.919 133 T HA 0.121 4.450 4.350 -0.035 0.000 0.302 133 T C -0.111 174.535 174.700 -0.090 0.000 1.031 133 T CA -0.484 61.402 62.100 -0.356 0.000 1.127 133 T CB 1.286 69.699 68.868 -0.758 0.000 0.952 133 T HN 0.179 nan 8.240 nan 0.000 0.540 134 D N 2.494 122.922 120.400 0.047 0.000 2.505 134 D HA 0.250 4.868 4.640 -0.035 0.000 0.242 134 D C 1.334 177.795 176.300 0.269 0.000 1.136 134 D CA -0.812 53.285 54.000 0.162 0.000 0.954 134 D CB 0.259 41.158 40.800 0.164 0.000 1.002 134 D HN 0.461 nan 8.370 nan 0.000 0.512 135 V N 1.003 121.057 119.914 0.233 0.000 3.041 135 V HA 0.001 4.100 4.120 -0.035 0.000 0.260 135 V C 1.987 178.181 176.094 0.166 0.000 1.105 135 V CA 0.509 62.953 62.300 0.240 0.000 1.125 135 V CB -0.347 31.625 31.823 0.247 0.000 0.730 135 V HN 0.183 nan 8.190 nan 0.000 0.479 136 K N 1.999 122.481 120.400 0.136 0.000 2.057 136 K HA -0.087 4.212 4.320 -0.035 0.000 0.206 136 K C 2.195 178.856 176.600 0.102 0.000 1.050 136 K CA 1.978 58.325 56.287 0.100 0.000 0.935 136 K CB -0.700 31.845 32.500 0.075 0.000 0.715 136 K HN 0.753 nan 8.250 nan 0.000 0.439 137 T N -2.694 111.939 114.554 0.131 0.000 3.144 137 T HA 0.219 4.547 4.350 -0.035 0.000 0.249 137 T C 1.328 176.127 174.700 0.164 0.000 1.089 137 T CA 0.703 62.883 62.100 0.133 0.000 0.989 137 T CB 0.218 69.167 68.868 0.135 0.000 0.992 137 T HN 0.362 nan 8.240 nan 0.000 0.540 138 G N 0.886 109.782 108.800 0.161 0.000 2.212 138 G HA2 -0.324 3.615 3.960 -0.035 0.000 0.266 138 G HA3 -0.324 3.615 3.960 -0.035 0.000 0.266 138 G C 0.829 175.831 174.900 0.170 0.000 0.978 138 G CA 0.353 45.532 45.100 0.132 0.000 0.632 138 G HN 0.564 nan 8.290 nan 0.000 0.537 139 W N -0.030 121.321 121.300 0.085 0.000 2.342 139 W HA 0.233 4.872 4.660 -0.035 0.000 0.297 139 W C 0.210 176.808 176.519 0.132 0.000 1.213 139 W CA 1.241 58.648 57.345 0.102 0.000 1.251 139 W CB -0.017 29.506 29.460 0.104 0.000 1.136 139 W HN 0.304 nan 8.180 nan 0.000 0.526 140 F N 2.130 122.104 119.950 0.039 0.000 2.434 140 F HA 0.266 4.772 4.527 -0.036 0.000 0.355 140 F C 0.130 175.903 175.800 -0.044 0.000 1.115 140 F CA -0.578 57.379 58.000 -0.072 0.000 1.010 140 F CB 0.822 39.861 39.000 0.064 0.000 1.234 140 F HN -0.362 nan 8.300 nan 0.000 0.439 141 T N 6.706 121.065 114.554 -0.325 0.000 2.845 141 T HA 0.569 4.898 4.350 -0.035 0.000 0.288 141 T C -0.549 173.986 174.700 -0.276 0.000 0.980 141 T CA -0.454 61.528 62.100 -0.197 0.000 1.071 141 T CB 0.682 69.416 68.868 -0.222 0.000 0.941 141 T HN 0.720 nan 8.240 nan 0.000 0.487 142 M N 3.197 122.773 119.600 -0.040 0.000 2.457 142 M HA 0.447 4.906 4.480 -0.035 0.000 0.300 142 M C -1.156 175.014 176.300 -0.216 0.000 1.141 142 M CA -0.645 54.563 55.300 -0.153 0.000 0.901 142 M CB 2.503 35.070 32.600 -0.056 0.000 1.687 142 M HN 0.753 nan 8.290 nan 0.000 0.449 143 E N 1.899 121.838 120.200 -0.435 0.000 2.212 143 E HA 0.514 4.843 4.350 -0.035 0.000 0.268 143 E C -1.920 174.362 176.600 -0.530 0.000 0.902 143 E CA -0.564 55.573 56.400 -0.438 0.000 0.779 143 E CB 2.252 31.805 29.700 -0.245 0.000 1.172 143 E HN 0.430 nan 8.360 nan 0.000 0.409 144 Y N 0.295 120.571 120.300 -0.039 0.000 2.598 144 Y HA 0.496 5.025 4.550 -0.035 0.000 0.340 144 Y C 0.057 175.932 175.900 -0.042 0.000 1.038 144 Y CA -0.897 57.239 58.100 0.060 0.000 1.100 144 Y CB 1.984 40.566 38.460 0.204 0.000 1.281 144 Y HN 0.466 nan 8.280 nan 0.000 0.488 145 E N 1.357 121.585 120.200 0.048 0.000 2.393 145 E HA 0.710 5.039 4.350 -0.035 0.000 0.273 145 E C -1.717 174.785 176.600 -0.163 0.000 0.918 145 E CA -0.918 55.427 56.400 -0.091 0.000 0.773 145 E CB 2.612 32.153 29.700 -0.266 0.000 1.275 145 E HN 0.591 nan 8.360 nan 0.000 0.451 146 I N -0.744 119.770 120.570 -0.093 0.000 2.828 146 I HA 0.671 4.820 4.170 -0.035 0.000 0.302 146 I C -1.168 174.962 176.117 0.021 0.000 1.101 146 I CA -0.947 60.324 61.300 -0.048 0.000 1.031 146 I CB 2.026 39.945 38.000 -0.135 0.000 1.231 146 I HN 0.482 nan 8.210 nan 0.000 0.427 147 R N 4.498 124.963 120.500 -0.060 0.000 2.686 147 R HA 0.884 5.203 4.340 -0.035 0.000 0.283 147 R C -2.173 174.230 176.300 0.172 0.000 0.978 147 R CA -0.905 55.132 56.100 -0.106 0.000 0.897 147 R CB 1.890 31.811 30.300 -0.633 0.000 1.192 147 R HN 0.683 nan 8.270 nan 0.000 0.457 148 L N 2.148 123.592 121.223 0.369 0.000 2.431 148 L HA 0.604 4.923 4.340 -0.035 0.000 0.266 148 L C -1.115 175.915 176.870 0.267 0.000 0.978 148 L CA -0.476 54.584 54.840 0.367 0.000 0.822 148 L CB 2.379 44.553 42.059 0.192 0.000 1.310 148 L HN 0.896 nan 8.230 nan 0.000 0.409 149 K N 1.711 122.152 120.400 0.067 0.000 2.557 149 K HA 0.673 4.972 4.320 -0.035 0.000 0.261 149 K C -3.142 173.382 176.600 -0.126 0.000 0.932 149 K CA -1.686 54.495 56.287 -0.177 0.000 0.829 149 K CB 2.404 34.415 32.500 -0.815 0.000 1.358 149 K HN 0.098 nan 8.250 nan 0.000 0.430 150 P HA -0.050 nan 4.420 nan 0.000 0.269 150 P C 0.309 177.442 177.300 -0.279 0.000 1.215 150 P CA -0.015 62.875 63.100 -0.349 0.000 0.780 150 P CB 0.892 32.356 31.700 -0.392 0.000 0.898 151 E N 0.881 120.940 120.200 -0.235 0.000 2.136 151 E HA -0.279 4.049 4.350 -0.035 0.000 0.208 151 E C 0.109 176.602 176.600 -0.179 0.000 1.035 151 E CA 1.633 57.929 56.400 -0.173 0.000 0.838 151 E CB 0.130 29.753 29.700 -0.128 0.000 0.748 151 E HN 0.420 nan 8.360 nan 0.000 0.459 152 E N -0.463 119.632 120.200 -0.175 0.000 2.376 152 E HA 0.480 4.809 4.350 -0.035 0.000 0.236 152 E C -1.491 175.003 176.600 -0.176 0.000 0.962 152 E CA -0.199 56.107 56.400 -0.157 0.000 0.768 152 E CB 1.192 30.823 29.700 -0.116 0.000 1.236 152 E HN 0.339 nan 8.360 nan 0.000 0.431 153 A N 3.191 125.878 122.820 -0.223 0.000 2.593 153 A HA 0.605 4.904 4.320 -0.035 0.000 0.290 153 A C -0.311 177.125 177.584 -0.247 0.000 1.126 153 A CA -0.699 51.203 52.037 -0.225 0.000 0.695 153 A CB 1.327 20.172 19.000 -0.257 0.000 1.290 153 A HN 0.461 nan 8.150 nan 0.000 0.414 154 E N -0.274 119.808 120.200 -0.197 0.000 2.812 154 E HA 0.185 4.514 4.350 -0.035 0.000 0.211 154 E C -0.806 175.713 176.600 -0.135 0.000 0.986 154 E CA 0.151 56.456 56.400 -0.158 0.000 1.119 154 E CB 0.926 30.573 29.700 -0.088 0.000 1.046 154 E HN 0.572 nan 8.360 nan 0.000 0.474 155 E N 0.585 120.668 120.200 -0.194 0.000 2.302 155 E HA 0.186 4.515 4.350 -0.035 0.000 0.263 155 E C -1.436 175.091 176.600 -0.122 0.000 0.897 155 E CA -0.611 55.732 56.400 -0.095 0.000 0.809 155 E CB 0.855 30.524 29.700 -0.051 0.000 1.270 155 E HN 0.002 nan 8.360 nan 0.000 0.410 156 W N 2.875 124.122 121.300 -0.088 0.000 2.251 156 W HA 0.225 4.864 4.660 -0.034 0.000 0.329 156 W C 0.437 176.896 176.519 -0.100 0.000 1.234 156 W CA -0.440 56.839 57.345 -0.110 0.000 1.228 156 W CB 0.605 29.946 29.460 -0.199 0.000 1.135 156 W HN 0.396 nan 8.180 nan 0.000 0.576 157 E N 2.036 122.323 120.200 0.145 0.000 2.175 157 E HA 0.511 4.840 4.350 -0.035 0.000 0.278 157 E C -0.778 175.749 176.600 -0.123 0.000 0.969 157 E CA -0.777 55.617 56.400 -0.010 0.000 0.796 157 E CB 1.257 30.942 29.700 -0.025 0.000 1.104 157 E HN 0.122 nan 8.360 nan 0.000 0.395 158 I N 3.229 123.666 120.570 -0.222 0.000 2.412 158 I HA 0.278 4.427 4.170 -0.035 0.000 0.296 158 I C -0.317 175.567 176.117 -0.387 0.000 0.987 158 I CA -0.804 60.375 61.300 -0.201 0.000 1.180 158 I CB 1.064 39.016 38.000 -0.080 0.000 1.340 158 I HN 0.673 nan 8.210 nan 0.000 0.455 159 H N 5.736 124.776 119.070 -0.050 0.000 2.906 159 H HA 0.242 4.776 4.556 -0.036 0.000 0.324 159 H C -0.944 174.292 175.328 -0.153 0.000 0.973 159 H CA -0.540 55.418 56.048 -0.150 0.000 1.321 159 H CB 1.788 31.274 29.762 -0.461 0.000 1.535 159 H HN 0.448 nan 8.280 nan 0.000 0.518 160 F N 3.411 123.363 119.950 0.004 0.000 2.506 160 F HA 0.029 4.534 4.527 -0.036 0.000 0.371 160 F C 1.450 177.302 175.800 0.087 0.000 1.078 160 F CA 0.154 58.185 58.000 0.052 0.000 1.195 160 F CB 0.864 39.925 39.000 0.102 0.000 1.099 160 F HN 0.497 nan 8.300 nan 0.000 0.548 161 T N 2.654 116.969 114.554 -0.398 0.000 3.105 161 T HA 0.440 4.769 4.350 -0.035 0.000 0.253 161 T C 1.179 175.771 174.700 -0.180 0.000 1.047 161 T CA 0.292 62.362 62.100 -0.050 0.000 0.944 161 T CB -0.504 68.533 68.868 0.282 0.000 1.016 161 T HN 1.154 nan 8.240 nan 0.000 0.544 162 G N 2.339 110.628 108.800 -0.852 0.000 2.565 162 G HA2 -0.310 3.628 3.960 -0.035 0.000 0.295 162 G HA3 -0.310 3.628 3.960 -0.035 0.000 0.295 162 G C 0.367 174.920 174.900 -0.577 0.000 1.165 162 G CA 0.369 45.050 45.100 -0.699 0.000 0.977 162 G HN 0.627 nan 8.290 nan 0.000 0.546 163 H N 1.432 120.565 119.070 0.104 0.000 2.784 163 H HA 0.218 4.753 4.556 -0.035 0.000 0.273 163 H C 0.489 175.945 175.328 0.214 0.000 1.112 163 H CA 0.374 56.537 56.048 0.191 0.000 1.162 163 H CB 0.482 30.308 29.762 0.106 0.000 1.586 163 H HN 0.406 nan 8.280 nan 0.000 0.548 164 Q N 1.702 121.624 119.800 0.204 0.000 2.279 164 Q HA 0.103 4.422 4.340 -0.035 0.000 0.256 164 Q C 0.903 176.799 176.000 -0.173 0.000 0.937 164 Q CA -0.012 55.818 55.803 0.046 0.000 0.933 164 Q CB 1.267 30.048 28.738 0.071 0.000 1.189 164 Q HN 0.228 nan 8.270 nan 0.000 0.417 165 T N -0.190 114.041 114.554 -0.538 0.000 3.393 165 T HA 0.211 4.540 4.350 -0.035 0.000 0.248 165 T C 0.043 173.684 174.700 -1.765 0.000 0.992 165 T CA -0.319 60.936 62.100 -1.409 0.000 0.929 165 T CB -0.163 68.097 68.868 -1.013 0.000 1.065 165 T HN 0.553 nan 8.240 nan 0.000 0.597 166 Q N -0.177 118.954 119.800 -1.115 0.000 2.575 166 Q HA 0.754 5.073 4.340 -0.035 0.000 0.290 166 Q C -1.609 174.347 176.000 -0.074 0.000 0.963 166 Q CA -1.201 54.148 55.803 -0.757 0.000 0.783 166 Q CB 1.265 29.686 28.738 -0.529 0.000 1.467 166 Q HN 0.211 nan 8.270 nan 0.000 0.402 167 F N -0.243 119.707 119.950 -0.000 0.000 2.654 167 F HA 0.517 5.022 4.527 -0.037 0.000 0.314 167 F C -1.740 174.216 175.800 0.261 0.000 1.116 167 F CA -0.494 57.615 58.000 0.182 0.000 1.017 167 F CB 1.875 41.036 39.000 0.267 0.000 1.285 167 F HN 0.557 nan 8.300 nan 0.000 0.448 168 K N 5.046 125.302 120.400 -0.239 0.000 2.185 168 K HA 0.699 4.998 4.320 -0.035 0.000 0.269 168 K C -1.328 175.059 176.600 -0.354 0.000 0.987 168 K CA -0.928 55.260 56.287 -0.167 0.000 0.865 168 K CB 2.227 34.385 32.500 -0.570 0.000 1.090 168 K HN 0.353 nan 8.250 nan 0.000 0.450 169 V N 4.177 123.999 119.914 -0.155 0.000 2.459 169 V HA 0.289 4.388 4.120 -0.035 0.000 0.295 169 V C -0.114 175.800 176.094 -0.300 0.000 1.029 169 V CA -0.423 61.817 62.300 -0.100 0.000 0.874 169 V CB 0.964 32.837 31.823 0.083 0.000 0.985 169 V HN 0.753 nan 8.190 nan 0.000 0.438 170 F N 0.964 120.943 119.950 0.048 0.000 2.680 170 F HA 0.113 4.615 4.527 -0.042 0.000 0.290 170 F C 1.884 177.725 175.800 0.068 0.000 1.114 170 F CA -0.021 58.012 58.000 0.056 0.000 1.333 170 F CB 0.374 39.373 39.000 -0.003 0.000 1.091 170 F HN 0.634 nan 8.300 nan 0.000 0.606 171 D N 1.136 121.678 120.400 0.236 0.000 2.319 171 D HA 0.009 4.628 4.640 -0.035 0.000 0.230 171 D C 0.301 176.695 176.300 0.156 0.000 1.094 171 D CA 0.316 54.435 54.000 0.198 0.000 0.856 171 D CB -0.519 40.407 40.800 0.208 0.000 0.915 171 D HN 0.192 nan 8.370 nan 0.000 0.517 172 L N 0.710 121.979 121.223 0.077 0.000 2.426 172 L HA 0.138 4.457 4.340 -0.035 0.000 0.271 172 L C 0.077 177.085 176.870 0.231 0.000 1.169 172 L CA -0.741 54.102 54.840 0.006 0.000 0.836 172 L CB 0.315 42.223 42.059 -0.251 0.000 1.112 172 L HN -0.016 nan 8.230 nan 0.000 0.465 173 Y N 5.161 125.640 120.300 0.299 0.000 2.316 173 Y HA 0.298 4.861 4.550 0.022 0.000 0.331 173 Y C -1.960 174.076 175.900 0.226 0.000 1.083 173 Y CA -2.543 55.697 58.100 0.234 0.000 1.206 173 Y CB 0.772 39.354 38.460 0.203 0.000 1.195 173 Y HN 0.336 nan 8.280 nan 0.000 0.497 174 P HA 0.232 nan 4.420 nan 0.000 0.267 174 P C 0.417 177.567 177.300 -0.249 0.000 1.205 174 P CA 1.234 64.181 63.100 -0.255 0.000 0.765 174 P CB 1.149 32.659 31.700 -0.317 0.000 0.828 175 G N 2.361 111.134 108.800 -0.046 0.000 3.141 175 G HA2 -0.184 3.755 3.960 -0.035 0.000 0.205 175 G HA3 -0.184 3.755 3.960 -0.035 0.000 0.205 175 G C 0.001 174.921 174.900 0.033 0.000 1.924 175 G CA -0.313 44.791 45.100 0.006 0.000 1.573 175 G HN 0.679 nan 8.290 nan 0.000 0.591 176 Q N 2.056 121.882 119.800 0.045 0.000 2.417 176 Q HA 0.482 4.801 4.340 -0.035 0.000 0.241 176 Q C 0.568 176.464 176.000 -0.173 0.000 1.008 176 Q CA -0.114 55.636 55.803 -0.089 0.000 0.901 176 Q CB 0.482 29.118 28.738 -0.170 0.000 1.259 176 Q HN 0.644 nan 8.270 nan 0.000 0.489 177 K N 1.289 121.585 120.400 -0.173 0.000 2.144 177 K HA 0.246 4.545 4.320 -0.035 0.000 0.270 177 K C -1.304 175.149 176.600 -0.246 0.000 1.005 177 K CA -0.360 55.864 56.287 -0.105 0.000 0.932 177 K CB 0.786 33.261 32.500 -0.041 0.000 1.021 177 K HN 0.377 nan 8.250 nan 0.000 0.462 178 Y N 0.945 121.257 120.300 0.019 0.000 2.524 178 Y HA 0.431 4.954 4.550 -0.045 0.000 0.344 178 Y C -0.392 175.523 175.900 0.025 0.000 1.012 178 Y CA -1.037 57.072 58.100 0.015 0.000 1.068 178 Y CB 2.060 40.551 38.460 0.053 0.000 1.249 178 Y HN 0.375 nan 8.280 nan 0.000 0.468 179 L N 2.592 123.937 121.223 0.202 0.000 2.334 179 L HA 0.818 5.137 4.340 -0.035 0.000 0.276 179 L C -0.987 176.059 176.870 0.293 0.000 1.014 179 L CA -1.023 53.926 54.840 0.182 0.000 0.815 179 L CB 1.924 44.045 42.059 0.104 0.000 1.268 179 L HN 0.366 nan 8.230 nan 0.000 0.428 180 V N 2.611 122.666 119.914 0.236 0.000 2.925 180 V HA 0.570 4.669 4.120 -0.035 0.000 0.311 180 V C -1.300 174.839 176.094 0.075 0.000 1.104 180 V CA -0.145 62.264 62.300 0.182 0.000 0.954 180 V CB 2.542 34.450 31.823 0.143 0.000 1.022 180 V HN 0.874 nan 8.190 nan 0.000 0.427 181 Q N 2.098 121.876 119.800 -0.037 0.000 2.353 181 Q HA 0.616 4.935 4.340 -0.035 0.000 0.275 181 Q C -1.258 174.761 176.000 0.033 0.000 1.029 181 Q CA -0.651 55.111 55.803 -0.067 0.000 0.848 181 Q CB 2.763 31.300 28.738 -0.335 0.000 1.390 181 Q HN 0.941 nan 8.270 nan 0.000 0.401 182 T N -0.938 113.639 114.554 0.038 0.000 2.930 182 T HA 0.897 5.226 4.350 -0.035 0.000 0.290 182 T C -0.592 174.039 174.700 -0.113 0.000 1.052 182 T CA -0.904 61.111 62.100 -0.143 0.000 1.017 182 T CB 1.940 70.327 68.868 -0.803 0.000 1.137 182 T HN 0.758 nan 8.240 nan 0.000 0.511 183 R N -0.894 119.369 120.500 -0.395 0.000 2.764 183 R HA 0.820 5.139 4.340 -0.035 0.000 0.270 183 R C -0.954 175.290 176.300 -0.092 0.000 1.014 183 R CA -1.125 54.714 56.100 -0.435 0.000 0.904 183 R CB 0.836 30.481 30.300 -1.092 0.000 1.236 183 R HN 1.017 nan 8.270 nan 0.000 0.466 184 C N -0.697 118.634 119.300 0.051 0.000 2.973 184 C HA 0.918 5.357 4.460 -0.035 0.000 0.329 184 C C -0.895 174.101 174.990 0.009 0.000 1.327 184 C CA -0.905 58.137 59.018 0.039 0.000 1.632 184 C CB 1.784 29.482 27.740 -0.069 0.000 2.098 184 C HN 1.073 nan 8.230 nan 0.000 0.469 185 K N 0.379 120.599 120.400 -0.300 0.000 2.562 185 K HA 0.597 4.896 4.320 -0.035 0.000 0.267 185 K C -3.315 173.032 176.600 -0.422 0.000 0.938 185 K CA -0.806 55.158 56.287 -0.540 0.000 0.840 185 K CB 2.480 34.178 32.500 -1.338 0.000 1.390 185 K HN 0.484 nan 8.250 nan 0.000 0.428 186 P HA 0.093 nan 4.420 nan 0.000 0.279 186 P C -0.304 176.677 177.300 -0.531 0.000 1.252 186 P CA -0.229 62.552 63.100 -0.532 0.000 0.811 186 P CB 0.655 32.029 31.700 -0.542 0.000 1.035 187 D N 0.611 120.662 120.400 -0.581 0.000 2.200 187 D HA -0.236 4.383 4.640 -0.035 0.000 0.192 187 D C -0.220 175.589 176.300 -0.820 0.000 1.008 187 D CA 2.152 55.761 54.000 -0.652 0.000 0.872 187 D CB -1.210 39.115 40.800 -0.791 0.000 0.923 187 D HN 0.612 nan 8.370 nan 0.000 0.447 188 H N -1.216 117.680 119.070 -0.290 0.000 2.906 188 H HA 0.720 5.255 4.556 -0.035 0.000 0.324 188 H C 0.525 175.652 175.328 -0.334 0.000 0.973 188 H CA -0.392 55.494 56.048 -0.270 0.000 1.321 188 H CB 2.149 31.805 29.762 -0.178 0.000 1.535 188 H HN 0.382 nan 8.280 nan 0.000 0.518 189 G N 0.939 109.538 108.800 -0.334 0.000 2.335 189 G HA2 0.176 4.115 3.960 -0.035 0.000 0.291 189 G HA3 0.176 4.115 3.960 -0.035 0.000 0.291 189 G C -2.113 172.439 174.900 -0.581 0.000 1.261 189 G CA -0.832 43.996 45.100 -0.454 0.000 0.871 189 G HN 0.273 nan 8.290 nan 0.000 0.491 190 Y N -0.751 119.445 120.300 -0.174 0.000 2.496 190 Y HA 0.663 5.192 4.550 -0.036 0.000 0.331 190 Y C 0.018 175.789 175.900 -0.215 0.000 1.140 190 Y CA -0.742 57.260 58.100 -0.164 0.000 1.166 190 Y CB 1.251 39.693 38.460 -0.029 0.000 1.249 190 Y HN 0.584 nan 8.280 nan 0.000 0.479 191 W N 1.327 122.685 121.300 0.097 0.000 2.202 191 W HA 0.444 5.083 4.660 -0.034 0.000 0.332 191 W C 0.363 176.828 176.519 -0.090 0.000 1.263 191 W CA -0.340 56.965 57.345 -0.067 0.000 1.223 191 W CB 0.776 30.142 29.460 -0.158 0.000 1.128 191 W HN 0.538 nan 8.180 nan 0.000 0.573 192 S N 1.642 117.417 115.700 0.125 0.000 2.681 192 S HA 0.557 5.006 4.470 -0.035 0.000 0.270 192 S C -0.192 174.342 174.600 -0.111 0.000 1.209 192 S CA -0.980 57.226 58.200 0.009 0.000 0.988 192 S CB 1.049 64.250 63.200 0.002 0.000 1.006 192 S HN 0.450 nan 8.310 nan 0.000 0.558 193 R N -0.126 120.335 120.500 -0.066 0.000 2.491 193 R HA 0.275 4.594 4.340 -0.035 0.000 0.283 193 R C -0.993 175.265 176.300 -0.071 0.000 1.072 193 R CA -0.318 55.748 56.100 -0.056 0.000 1.048 193 R CB -0.150 30.155 30.300 0.009 0.000 0.983 193 R HN 0.726 nan 8.270 nan 0.000 0.450 194 W N 2.789 124.039 121.300 -0.084 0.000 2.187 194 W HA 0.014 4.654 4.660 -0.034 0.000 0.348 194 W C 0.746 177.207 176.519 -0.097 0.000 1.282 194 W CA 0.118 57.384 57.345 -0.132 0.000 1.271 194 W CB 0.214 29.541 29.460 -0.222 0.000 1.170 194 W HN 0.624 nan 8.180 nan 0.000 0.583 195 S N 2.961 118.763 115.700 0.170 0.000 2.584 195 S HA 0.130 4.579 4.470 -0.035 0.000 0.273 195 S C 0.084 174.728 174.600 0.074 0.000 1.311 195 S CA -1.181 57.069 58.200 0.082 0.000 1.034 195 S CB 1.006 64.227 63.200 0.035 0.000 0.939 195 S HN 0.490 nan 8.310 nan 0.000 0.513 196 Q N 1.438 121.271 119.800 0.056 0.000 2.398 196 Q HA -0.088 4.231 4.340 -0.035 0.000 0.329 196 Q C 0.147 176.175 176.000 0.047 0.000 1.079 196 Q CA 0.487 56.319 55.803 0.047 0.000 1.041 196 Q CB -0.393 28.370 28.738 0.041 0.000 1.084 196 Q HN 0.886 nan 8.270 nan 0.000 0.386 197 E N 1.827 122.055 120.200 0.047 0.000 2.398 197 E HA 0.321 4.649 4.350 -0.035 0.000 0.263 197 E C -0.851 175.787 176.600 0.063 0.000 1.046 197 E CA -0.537 55.898 56.400 0.058 0.000 0.908 197 E CB 1.012 30.762 29.700 0.084 0.000 0.963 197 E HN 0.524 nan 8.360 nan 0.000 0.431 198 S N 1.047 116.791 115.700 0.074 0.000 2.677 198 S HA 0.595 5.044 4.470 -0.035 0.000 0.304 198 S C -1.295 173.357 174.600 0.087 0.000 1.108 198 S CA -0.644 57.599 58.200 0.071 0.000 0.944 198 S CB 1.789 65.032 63.200 0.071 0.000 1.127 198 S HN 0.539 nan 8.310 nan 0.000 0.511 199 S N 0.925 116.672 115.700 0.077 0.000 2.543 199 S HA 0.736 5.185 4.470 -0.035 0.000 0.271 199 S C -1.815 172.833 174.600 0.079 0.000 1.148 199 S CA -0.463 57.787 58.200 0.084 0.000 0.914 199 S CB 1.436 64.672 63.200 0.060 0.000 1.096 199 S HN 0.705 nan 8.310 nan 0.000 0.471 200 V N 4.444 124.419 119.914 0.102 0.000 2.932 200 V HA 0.609 4.708 4.120 -0.035 0.000 0.307 200 V C -1.133 175.026 176.094 0.108 0.000 1.147 200 V CA -0.829 61.525 62.300 0.090 0.000 0.951 200 V CB 2.107 33.983 31.823 0.089 0.000 1.031 200 V HN 1.022 nan 8.190 nan 0.000 0.426 201 E N 5.098 125.342 120.200 0.073 0.000 2.313 201 E HA 0.579 4.908 4.350 -0.035 0.000 0.272 201 E C -0.868 175.780 176.600 0.081 0.000 1.038 201 E CA -0.817 55.624 56.400 0.068 0.000 0.863 201 E CB 1.891 31.610 29.700 0.030 0.000 1.060 201 E HN 0.521 nan 8.360 nan 0.000 0.402 202 M N 3.479 123.138 119.600 0.099 0.000 2.268 202 M HA 0.327 4.786 4.480 -0.035 0.000 0.344 202 M C -2.404 173.915 176.300 0.031 0.000 1.106 202 M CA -2.579 52.774 55.300 0.089 0.000 1.010 202 M CB 1.660 34.364 32.600 0.174 0.000 1.649 202 M HN 0.463 nan 8.290 nan 0.000 0.443 203 P HA 0.086 nan 4.420 nan 0.000 0.272 203 P C -0.923 176.355 177.300 -0.037 0.000 1.248 203 P CA -0.088 63.003 63.100 -0.015 0.000 0.799 203 P CB 0.355 32.042 31.700 -0.021 0.000 0.997 204 N N 0.000 118.674 118.700 -0.043 0.000 1.763 204 N HA 0.000 4.719 4.740 -0.035 0.000 0.220 204 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 204 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667