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 1ovz_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGDFPMPFIS AKSSPVIPLD GSVKIQcQAI REAYLTQLMI IKNSTYREIG DATA SEQUENCE RRLKFWNETD PEFVIDHMDA NKAGRYQcQY RIGHYRFRYS DTLELVVTGL DATA SEQUENCE YGKPFLSADR XXXXXXXXXX XLTcSSAHIP FDRFSLAKEG ELSLPQHQSG DATA SEQUENCE EHPANFSLGP VDLNVSGIYR cYGWYNRSPY LWSFPSNALE LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.014 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.707 29.700 0.011 0.000 0.812 3 G N -0.139 108.670 108.800 0.016 0.000 2.349 3 G HA2 0.101 4.061 3.960 -0.000 0.000 0.223 3 G HA3 0.101 4.061 3.960 -0.000 0.000 0.223 3 G C 0.665 175.576 174.900 0.017 0.000 0.736 3 G CA 1.071 46.181 45.100 0.018 0.000 1.073 3 G HN 1.353 nan 8.290 nan 0.000 0.308 4 D N 0.651 121.063 120.400 0.019 0.000 2.087 4 D HA 0.583 5.223 4.640 -0.000 0.000 0.218 4 D C 1.339 177.650 176.300 0.017 0.000 0.982 4 D CA 2.301 56.312 54.000 0.018 0.000 0.900 4 D CB -0.211 40.601 40.800 0.021 0.000 1.072 4 D HN 2.060 nan 8.370 nan 0.000 0.459 5 F N -0.474 119.488 119.950 0.019 0.000 2.578 5 F HA 0.640 5.167 4.527 -0.000 0.000 0.311 5 F C -2.639 173.172 175.800 0.019 0.000 1.094 5 F CA -2.194 55.816 58.000 0.016 0.000 0.923 5 F CB 0.962 39.971 39.000 0.015 0.000 1.230 5 F HN 0.153 nan 8.300 nan 0.000 0.450 6 P HA 0.458 nan 4.420 nan 0.000 0.271 6 P C -0.376 176.929 177.300 0.008 0.000 1.226 6 P CA -0.065 63.046 63.100 0.019 0.000 0.765 6 P CB 0.631 32.340 31.700 0.015 0.000 0.835 7 M N 4.216 123.830 119.600 0.022 0.000 2.528 7 M HA 0.420 4.900 4.480 -0.000 0.000 0.318 7 M C -2.374 173.925 176.300 -0.002 0.000 1.195 7 M CA -2.322 52.982 55.300 0.007 0.000 1.000 7 M CB 1.203 33.827 32.600 0.040 0.000 1.615 7 M HN 0.087 nan 8.290 nan 0.000 0.469 8 P HA 0.261 nan 4.420 nan 0.000 0.286 8 P C -0.843 176.416 177.300 -0.068 0.000 1.269 8 P CA -0.417 62.598 63.100 -0.141 0.000 0.787 8 P CB 0.137 31.630 31.700 -0.347 0.000 0.920 9 F N 2.411 122.388 119.950 0.046 0.000 2.490 9 F HA 0.422 4.949 4.527 -0.000 0.000 0.336 9 F C 0.165 176.017 175.800 0.086 0.000 1.178 9 F CA -0.709 57.326 58.000 0.058 0.000 1.301 9 F CB 0.297 39.321 39.000 0.041 0.000 1.175 9 F HN 0.232 nan 8.300 nan 0.000 0.593 10 I N 3.543 124.267 120.570 0.258 0.000 2.796 10 I HA 0.241 4.410 4.170 -0.000 0.000 0.277 10 I C -0.583 175.663 176.117 0.215 0.000 1.331 10 I CA -0.258 61.141 61.300 0.165 0.000 0.983 10 I CB 0.153 38.201 38.000 0.080 0.000 1.410 10 I HN 0.885 nan 8.210 nan 0.000 0.561 11 S N 4.419 120.318 115.700 0.331 0.000 2.617 11 S HA 0.775 5.245 4.470 -0.000 0.000 0.259 11 S C 0.176 174.837 174.600 0.101 0.000 1.301 11 S CA -0.440 57.872 58.200 0.186 0.000 0.984 11 S CB 1.732 65.029 63.200 0.162 0.000 0.954 11 S HN 0.682 nan 8.310 nan 0.000 0.572 12 A N 0.714 123.560 122.820 0.044 0.000 2.332 12 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 12 A C 0.738 178.322 177.584 0.000 0.000 1.153 12 A CA -0.949 51.089 52.037 0.001 0.000 0.764 12 A CB 0.965 19.939 19.000 -0.043 0.000 1.174 12 A HN 0.641 nan 8.150 nan 0.000 0.467 13 K N 0.968 121.371 120.400 0.005 0.000 2.057 13 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 13 K C 1.448 178.037 176.600 -0.018 0.000 1.050 13 K CA 1.702 57.987 56.287 -0.002 0.000 0.935 13 K CB -0.459 32.045 32.500 0.007 0.000 0.715 13 K HN 0.810 nan 8.250 nan 0.000 0.439 14 S N -0.240 115.443 115.700 -0.028 0.000 2.713 14 S HA 0.237 4.707 4.470 -0.000 0.000 0.277 14 S C 0.297 174.869 174.600 -0.048 0.000 1.168 14 S CA -0.680 57.498 58.200 -0.036 0.000 0.994 14 S CB 1.569 64.744 63.200 -0.042 0.000 1.054 14 S HN 0.095 nan 8.310 nan 0.000 0.555 15 S N 1.640 117.310 115.700 -0.050 0.000 2.562 15 S HA 0.278 4.748 4.470 -0.000 0.000 0.281 15 S C -1.377 173.163 174.600 -0.099 0.000 1.333 15 S CA -1.360 56.803 58.200 -0.062 0.000 1.052 15 S CB 0.424 63.594 63.200 -0.050 0.000 0.884 15 S HN 0.683 nan 8.310 nan 0.000 0.506 16 P HA 0.026 nan 4.420 nan 0.000 0.237 16 P C 0.149 177.304 177.300 -0.243 0.000 1.178 16 P CA 0.430 63.432 63.100 -0.163 0.000 0.766 16 P CB -0.313 31.312 31.700 -0.125 0.000 0.876 17 V N -1.656 118.119 119.914 -0.232 0.000 2.294 17 V HA 0.469 4.589 4.120 -0.000 0.000 0.272 17 V C -0.274 175.692 176.094 -0.214 0.000 1.027 17 V CA -1.138 60.965 62.300 -0.329 0.000 0.823 17 V CB 0.341 31.969 31.823 -0.325 0.000 1.030 17 V HN -0.285 nan 8.190 nan 0.000 0.457 18 I N 7.544 127.983 120.570 -0.218 0.000 2.377 18 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 18 I C -2.192 173.875 176.117 -0.083 0.000 0.987 18 I CA -2.294 58.930 61.300 -0.128 0.000 1.185 18 I CB 1.671 39.595 38.000 -0.127 0.000 1.341 18 I HN 0.423 nan 8.210 nan 0.000 0.455 19 P HA 0.053 nan 4.420 nan 0.000 0.270 19 P C 0.885 178.191 177.300 0.010 0.000 1.223 19 P CA -0.424 62.704 63.100 0.047 0.000 0.785 19 P CB 0.528 32.281 31.700 0.087 0.000 0.923 20 L N 2.309 123.535 121.223 0.005 0.000 2.131 20 L HA -0.286 4.054 4.340 -0.000 0.000 0.247 20 L C 1.367 178.239 176.870 0.005 0.000 1.112 20 L CA 2.360 57.187 54.840 -0.022 0.000 0.843 20 L CB -1.395 40.664 42.059 -0.001 0.000 0.948 20 L HN 0.456 nan 8.230 nan 0.000 0.444 21 D N -0.807 119.619 120.400 0.043 0.000 2.370 21 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 21 D C 0.943 177.277 176.300 0.056 0.000 1.143 21 D CA 0.584 54.623 54.000 0.066 0.000 0.834 21 D CB -0.340 40.518 40.800 0.098 0.000 0.944 21 D HN 0.477 nan 8.370 nan 0.000 0.504 22 G N -0.319 108.493 108.800 0.019 0.000 2.466 22 G HA2 0.361 4.321 3.960 -0.000 0.000 0.279 22 G HA3 0.361 4.321 3.960 -0.000 0.000 0.279 22 G C -0.245 174.628 174.900 -0.046 0.000 1.410 22 G CA 0.076 45.171 45.100 -0.008 0.000 1.065 22 G HN 0.371 nan 8.290 nan 0.000 0.547 23 S N -2.924 112.738 115.700 -0.064 0.000 2.537 23 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 23 S C -1.243 173.309 174.600 -0.080 0.000 1.142 23 S CA -0.643 57.504 58.200 -0.088 0.000 0.870 23 S CB 1.834 64.966 63.200 -0.114 0.000 1.112 23 S HN 1.270 nan 8.310 nan 0.000 0.466 24 V N 1.223 121.082 119.914 -0.092 0.000 3.040 24 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 24 V C -1.271 174.780 176.094 -0.071 0.000 1.115 24 V CA -0.866 61.377 62.300 -0.094 0.000 0.998 24 V CB 2.090 33.826 31.823 -0.145 0.000 1.042 24 V HN 1.104 nan 8.190 nan 0.000 0.433 25 K N 5.145 125.516 120.400 -0.049 0.000 2.358 25 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 25 K C -1.389 175.212 176.600 0.002 0.000 0.956 25 K CA -0.533 55.750 56.287 -0.007 0.000 0.834 25 K CB 1.245 33.751 32.500 0.009 0.000 1.102 25 K HN 0.683 nan 8.250 nan 0.000 0.431 26 I N 2.615 123.210 120.570 0.042 0.000 2.693 26 I HA 0.319 4.488 4.170 -0.000 0.000 0.303 26 I C -0.527 175.700 176.117 0.184 0.000 1.025 26 I CA -0.934 60.403 61.300 0.060 0.000 1.086 26 I CB 2.129 40.110 38.000 -0.031 0.000 1.268 26 I HN 0.584 nan 8.210 nan 0.000 0.440 27 Q N 3.926 123.832 119.800 0.178 0.000 2.323 27 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 27 Q C -1.782 174.334 176.000 0.194 0.000 1.048 27 Q CA -0.568 55.369 55.803 0.224 0.000 0.792 27 Q CB 2.284 31.147 28.738 0.209 0.000 1.280 27 Q HN 0.777 nan 8.270 nan 0.000 0.441 28 c N 2.343 121.040 118.600 0.162 0.000 2.365 28 c HA 0.388 4.958 4.570 -0.000 0.000 0.349 28 c C -0.028 173.894 174.090 -0.280 0.000 1.191 28 c CA -0.532 55.782 56.329 -0.026 0.000 2.114 28 c CB 1.304 43.854 42.510 0.066 0.000 2.367 28 c HN 0.901 nan 8.230 nan 0.000 0.530 29 Q N 1.827 121.190 119.800 -0.728 0.000 2.296 29 Q HA 0.514 4.854 4.340 -0.000 0.000 0.262 29 Q C -0.077 175.830 176.000 -0.155 0.000 0.981 29 Q CA -0.008 55.226 55.803 -0.949 0.000 0.905 29 Q CB 0.770 28.749 28.738 -1.266 0.000 1.186 29 Q HN 0.867 nan 8.270 nan 0.000 0.399 30 A N 4.959 127.762 122.820 -0.029 0.000 2.498 30 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 30 A C -0.478 177.128 177.584 0.036 0.000 1.068 30 A CA -0.179 51.895 52.037 0.063 0.000 0.766 30 A CB 0.186 19.213 19.000 0.045 0.000 1.003 30 A HN 0.755 nan 8.150 nan 0.000 0.497 31 I N 3.193 123.812 120.570 0.082 0.000 2.466 31 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 31 I C 1.737 177.844 176.117 -0.015 0.000 1.033 31 I CA -0.090 61.194 61.300 -0.026 0.000 1.123 31 I CB 0.243 38.168 38.000 -0.125 0.000 1.237 31 I HN 0.959 nan 8.210 nan 0.000 0.460 32 R N 5.094 125.569 120.500 -0.042 0.000 2.174 32 R HA -0.188 4.151 4.340 -0.000 0.000 0.253 32 R C 1.206 177.441 176.300 -0.107 0.000 1.165 32 R CA 2.143 58.206 56.100 -0.061 0.000 0.984 32 R CB -1.079 29.189 30.300 -0.053 0.000 0.873 32 R HN 0.690 nan 8.270 nan 0.000 0.456 33 E N -0.192 119.943 120.200 -0.108 0.000 2.489 33 E HA 0.362 4.712 4.350 -0.000 0.000 0.193 33 E C 0.421 176.898 176.600 -0.204 0.000 1.057 33 E CA 0.435 56.738 56.400 -0.161 0.000 0.866 33 E CB 0.595 30.238 29.700 -0.096 0.000 0.916 33 E HN 0.671 nan 8.360 nan 0.000 0.500 34 A N 0.348 123.095 122.820 -0.122 0.000 2.309 34 A HA 0.235 4.555 4.320 -0.000 0.000 0.290 34 A C -0.242 177.260 177.584 -0.138 0.000 1.206 34 A CA -0.372 51.628 52.037 -0.062 0.000 0.850 34 A CB 0.046 19.107 19.000 0.101 0.000 1.118 34 A HN 0.216 nan 8.150 nan 0.000 0.523 35 Y N 1.927 122.176 120.300 -0.085 0.000 2.373 35 Y HA 0.156 4.705 4.550 -0.000 0.000 0.293 35 Y C 0.639 176.472 175.900 -0.110 0.000 1.129 35 Y CA 1.314 59.354 58.100 -0.100 0.000 1.226 35 Y CB 0.199 38.580 38.460 -0.132 0.000 1.000 35 Y HN 0.607 nan 8.280 nan 0.000 0.549 36 L N -1.073 120.156 121.223 0.010 0.000 2.505 36 L HA 0.562 4.902 4.340 -0.000 0.000 0.259 36 L C -1.206 175.587 176.870 -0.128 0.000 0.952 36 L CA -0.289 54.513 54.840 -0.063 0.000 0.840 36 L CB 2.276 44.281 42.059 -0.089 0.000 1.358 36 L HN -0.261 nan 8.230 nan 0.000 0.409 37 T N 3.357 117.832 114.554 -0.131 0.000 2.840 37 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 37 T C -1.070 173.592 174.700 -0.064 0.000 0.991 37 T CA -0.486 61.469 62.100 -0.242 0.000 0.964 37 T CB 1.448 70.140 68.868 -0.293 0.000 0.954 37 T HN 0.649 nan 8.240 nan 0.000 0.438 38 Q N 1.716 121.404 119.800 -0.187 0.000 2.356 38 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 38 Q C -1.099 174.646 176.000 -0.426 0.000 1.058 38 Q CA -1.115 54.607 55.803 -0.136 0.000 0.802 38 Q CB 2.481 31.166 28.738 -0.089 0.000 1.303 38 Q HN 0.476 nan 8.270 nan 0.000 0.444 39 L N 2.653 123.410 121.223 -0.776 0.000 2.410 39 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 39 L C -1.130 175.585 176.870 -0.258 0.000 1.144 39 L CA 0.683 55.077 54.840 -0.743 0.000 0.863 39 L CB 0.350 41.827 42.059 -0.970 0.000 1.140 39 L HN 0.607 nan 8.230 nan 0.000 0.463 40 M N 6.613 126.126 119.600 -0.145 0.000 2.535 40 M HA 0.464 4.944 4.480 -0.000 0.000 0.314 40 M C -0.673 175.572 176.300 -0.093 0.000 1.153 40 M CA -0.473 54.793 55.300 -0.057 0.000 0.924 40 M CB 1.696 34.276 32.600 -0.034 0.000 1.710 40 M HN 0.586 nan 8.290 nan 0.000 0.451 41 I N 2.519 122.970 120.570 -0.198 0.000 2.509 41 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 41 I C -1.313 174.656 176.117 -0.246 0.000 1.020 41 I CA -1.044 59.923 61.300 -0.554 0.000 1.088 41 I CB 1.585 39.094 38.000 -0.819 0.000 1.267 41 I HN 0.554 nan 8.210 nan 0.000 0.430 42 I N 8.336 128.757 120.570 -0.249 0.000 2.352 42 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 42 I C 0.842 176.841 176.117 -0.196 0.000 1.036 42 I CA 0.490 61.679 61.300 -0.185 0.000 1.336 42 I CB 0.972 38.866 38.000 -0.176 0.000 1.407 42 I HN 0.769 nan 8.210 nan 0.000 0.497 43 K N 4.575 124.878 120.400 -0.161 0.000 2.786 43 K HA 0.248 4.568 4.320 -0.000 0.000 0.224 43 K C 0.963 177.508 176.600 -0.092 0.000 1.089 43 K CA 0.385 56.600 56.287 -0.121 0.000 1.162 43 K CB -0.563 31.878 32.500 -0.098 0.000 1.585 43 K HN 0.564 nan 8.250 nan 0.000 0.466 44 N N 1.081 119.731 118.700 -0.083 0.000 3.250 44 N HA 0.104 4.843 4.740 -0.000 0.000 0.307 44 N C -0.326 175.126 175.510 -0.096 0.000 1.355 44 N CA 0.910 53.919 53.050 -0.068 0.000 1.192 44 N CB -0.366 38.090 38.487 -0.052 0.000 1.478 44 N HN 0.521 nan 8.380 nan 0.000 0.543 45 S N -0.228 115.398 115.700 -0.124 0.000 3.698 45 S HA -0.204 4.266 4.470 -0.000 0.000 0.338 45 S C -0.288 174.164 174.600 -0.247 0.000 1.089 45 S CA 1.222 59.317 58.200 -0.176 0.000 0.991 45 S CB -1.867 61.257 63.200 -0.128 0.000 0.909 45 S HN 0.679 nan 8.310 nan 0.000 0.485 46 T N 0.743 115.144 114.554 -0.254 0.000 2.912 46 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 46 T C -0.892 173.664 174.700 -0.239 0.000 1.052 46 T CA -0.459 61.490 62.100 -0.253 0.000 0.996 46 T CB 0.888 69.683 68.868 -0.121 0.000 1.070 46 T HN 0.277 nan 8.240 nan 0.000 0.465 47 Y N 2.302 122.563 120.300 -0.064 0.000 2.436 47 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 47 Y C 1.242 177.130 175.900 -0.020 0.000 1.049 47 Y CA -0.678 57.394 58.100 -0.047 0.000 1.294 47 Y CB 0.596 39.069 38.460 0.021 0.000 1.179 47 Y HN 0.759 nan 8.280 nan 0.000 0.520 48 R N 3.340 123.908 120.500 0.114 0.000 2.480 48 R HA 0.313 4.653 4.340 -0.000 0.000 0.306 48 R C -0.605 175.710 176.300 0.025 0.000 0.958 48 R CA -0.982 55.146 56.100 0.047 0.000 0.861 48 R CB 0.969 31.263 30.300 -0.010 0.000 1.171 48 R HN 0.778 nan 8.270 nan 0.000 0.445 49 E N 1.647 121.867 120.200 0.033 0.000 2.414 49 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 49 E C -0.573 176.033 176.600 0.009 0.000 1.000 49 E CA 0.302 56.710 56.400 0.013 0.000 0.914 49 E CB 0.502 30.214 29.700 0.019 0.000 0.948 49 E HN 0.597 nan 8.360 nan 0.000 0.444 50 I N 2.238 122.815 120.570 0.011 0.000 2.882 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 50 I C -0.479 175.678 176.117 0.066 0.000 1.462 50 I CA 0.389 61.716 61.300 0.044 0.000 1.000 50 I CB 1.672 39.708 38.000 0.060 0.000 1.340 50 I HN 0.820 nan 8.210 nan 0.000 0.462 51 G N 5.017 113.867 108.800 0.083 0.000 2.728 51 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.294 51 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.294 51 G C -1.418 173.557 174.900 0.125 0.000 1.342 51 G CA -0.331 44.830 45.100 0.102 0.000 0.866 51 G HN 0.984 nan 8.290 nan 0.000 0.534 52 R N -0.923 119.660 120.500 0.139 0.000 2.621 52 R HA 0.763 5.103 4.340 -0.000 0.000 0.284 52 R C -0.107 176.219 176.300 0.043 0.000 0.998 52 R CA -1.164 54.987 56.100 0.086 0.000 0.895 52 R CB 1.871 32.182 30.300 0.019 0.000 1.195 52 R HN 0.667 nan 8.270 nan 0.000 0.450 53 R N 2.139 122.600 120.500 -0.064 0.000 2.594 53 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 53 R C -0.938 175.161 176.300 -0.334 0.000 1.074 53 R CA 0.029 55.913 56.100 -0.359 0.000 1.105 53 R CB 0.526 30.625 30.300 -0.336 0.000 1.008 53 R HN 0.735 nan 8.270 nan 0.000 0.472 54 L N 4.398 125.353 121.223 -0.448 0.000 2.377 54 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 54 L C -0.183 176.295 176.870 -0.653 0.000 0.991 54 L CA -0.511 54.036 54.840 -0.488 0.000 0.851 54 L CB 1.690 43.562 42.059 -0.312 0.000 1.218 54 L HN 0.523 nan 8.230 nan 0.000 0.420 55 K N 3.219 123.211 120.400 -0.680 0.000 2.159 55 K HA 0.707 5.027 4.320 -0.000 0.000 0.266 55 K C -1.357 174.841 176.600 -0.670 0.000 0.975 55 K CA -0.433 55.543 56.287 -0.518 0.000 0.865 55 K CB 1.667 34.003 32.500 -0.273 0.000 1.087 55 K HN 0.209 nan 8.250 nan 0.000 0.446 56 F N 1.966 121.886 119.950 -0.049 0.000 2.569 56 F HA 0.201 4.728 4.527 -0.000 0.000 0.312 56 F C 1.135 176.915 175.800 -0.034 0.000 1.109 56 F CA -1.112 56.881 58.000 -0.012 0.000 0.919 56 F CB 0.844 39.776 39.000 -0.113 0.000 1.211 56 F HN 0.682 nan 8.300 nan 0.000 0.446 57 W N 1.405 122.788 121.300 0.140 0.000 2.335 57 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 57 W C 1.323 177.886 176.519 0.073 0.000 1.213 57 W CA 1.843 59.229 57.345 0.068 0.000 1.274 57 W CB -1.250 28.237 29.460 0.045 0.000 1.148 57 W HN 0.623 nan 8.180 nan 0.000 0.498 58 N N 1.166 119.006 118.700 -1.433 0.000 2.061 58 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 58 N C 0.612 175.817 175.510 -0.508 0.000 1.030 58 N CA 1.709 53.972 53.050 -1.313 0.000 0.856 58 N CB -0.615 37.118 38.487 -1.256 0.000 1.023 58 N HN 0.285 nan 8.380 nan 0.000 0.424 59 E N -0.948 119.104 120.200 -0.248 0.000 3.225 59 E HA -0.199 4.151 4.350 -0.000 0.000 0.289 59 E C 0.326 176.880 176.600 -0.076 0.000 0.885 59 E CA 1.108 57.471 56.400 -0.061 0.000 0.986 59 E CB 0.423 30.183 29.700 0.101 0.000 0.971 59 E HN 0.599 nan 8.360 nan 0.000 0.508 60 T N 0.637 115.165 114.554 -0.043 0.000 3.138 60 T HA 0.109 4.458 4.350 -0.000 0.000 0.245 60 T C -0.022 174.693 174.700 0.025 0.000 0.982 60 T CA -0.226 61.864 62.100 -0.017 0.000 1.134 60 T CB 0.381 69.241 68.868 -0.013 0.000 1.032 60 T HN 0.367 nan 8.240 nan 0.000 0.442 61 D N 2.947 123.381 120.400 0.056 0.000 2.391 61 D HA 0.407 5.046 4.640 -0.000 0.000 0.245 61 D C -2.978 173.351 176.300 0.048 0.000 1.069 61 D CA -1.849 52.198 54.000 0.079 0.000 0.831 61 D CB 1.976 42.889 40.800 0.188 0.000 1.204 61 D HN 0.091 nan 8.370 nan 0.000 0.503 62 P HA -0.046 nan 4.420 nan 0.000 0.260 62 P C -0.443 176.782 177.300 -0.126 0.000 1.172 62 P CA 0.667 63.698 63.100 -0.114 0.000 0.760 62 P CB 0.683 32.333 31.700 -0.084 0.000 0.773 63 E N 2.328 122.358 120.200 -0.284 0.000 2.227 63 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 63 E C -0.649 175.647 176.600 -0.507 0.000 0.907 63 E CA -0.500 55.807 56.400 -0.155 0.000 0.786 63 E CB 1.114 30.843 29.700 0.048 0.000 1.191 63 E HN 0.272 nan 8.360 nan 0.000 0.411 64 F N 0.349 120.285 119.950 -0.024 0.000 2.654 64 F HA 0.651 5.178 4.527 -0.000 0.000 0.334 64 F C -0.360 175.412 175.800 -0.046 0.000 1.078 64 F CA -1.066 56.906 58.000 -0.047 0.000 0.986 64 F CB 1.499 40.465 39.000 -0.057 0.000 1.362 64 F HN 0.172 nan 8.300 nan 0.000 0.498 65 V N 2.320 122.317 119.914 0.138 0.000 2.891 65 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 65 V C -1.589 174.517 176.094 0.021 0.000 1.171 65 V CA -0.569 61.756 62.300 0.041 0.000 0.943 65 V CB 1.892 33.718 31.823 0.004 0.000 1.037 65 V HN 0.624 nan 8.190 nan 0.000 0.427 66 I N 5.651 126.205 120.570 -0.027 0.000 2.377 66 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 66 I C -0.707 175.368 176.117 -0.070 0.000 0.987 66 I CA -0.449 60.830 61.300 -0.034 0.000 1.185 66 I CB 1.696 39.658 38.000 -0.064 0.000 1.341 66 I HN 0.580 nan 8.210 nan 0.000 0.455 67 D N 5.103 125.454 120.400 -0.082 0.000 2.248 67 D HA 0.318 4.957 4.640 -0.000 0.000 0.246 67 D C -0.524 175.675 176.300 -0.167 0.000 1.027 67 D CA -0.218 53.642 54.000 -0.233 0.000 0.853 67 D CB 1.237 41.839 40.800 -0.330 0.000 1.243 67 D HN 0.497 nan 8.370 nan 0.000 0.462 68 H N 0.782 119.848 119.070 -0.005 0.000 3.094 68 H HA -0.148 4.408 4.556 -0.000 0.000 0.336 68 H C -0.109 175.212 175.328 -0.012 0.000 1.069 68 H CA 0.319 56.364 56.048 -0.005 0.000 1.079 68 H CB -1.033 28.729 29.762 -0.001 0.000 1.599 68 H HN 0.372 nan 8.280 nan 0.000 0.380 69 M N 3.491 123.122 119.600 0.053 0.000 2.200 69 M HA 0.116 4.596 4.480 -0.000 0.000 0.355 69 M C 0.935 177.240 176.300 0.009 0.000 1.283 69 M CA 0.566 55.872 55.300 0.010 0.000 1.124 69 M CB 0.881 33.459 32.600 -0.036 0.000 1.625 69 M HN 0.569 nan 8.290 nan 0.000 0.463 70 D N 1.821 122.220 120.400 -0.003 0.000 2.636 70 D HA 0.481 5.121 4.640 -0.000 0.000 0.275 70 D C 0.351 176.628 176.300 -0.038 0.000 1.130 70 D CA -0.623 53.366 54.000 -0.019 0.000 1.031 70 D CB 0.825 41.622 40.800 -0.006 0.000 1.451 70 D HN 0.426 nan 8.370 nan 0.000 0.505 71 A N 0.691 123.482 122.820 -0.048 0.000 1.892 71 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 71 A C 1.695 179.255 177.584 -0.040 0.000 1.188 71 A CA 2.328 54.334 52.037 -0.051 0.000 0.631 71 A CB -1.256 17.715 19.000 -0.049 0.000 0.822 71 A HN 0.646 nan 8.150 nan 0.000 0.447 72 N N 0.145 118.826 118.700 -0.031 0.000 2.132 72 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 72 N C 1.322 176.807 175.510 -0.042 0.000 1.015 72 N CA 1.795 54.825 53.050 -0.033 0.000 0.864 72 N CB -0.282 38.192 38.487 -0.022 0.000 1.006 72 N HN 0.614 nan 8.380 nan 0.000 0.430 73 K N -0.208 120.183 120.400 -0.015 0.000 2.444 73 K HA 0.277 4.597 4.320 -0.000 0.000 0.193 73 K C -0.009 176.621 176.600 0.050 0.000 1.024 73 K CA -0.122 56.189 56.287 0.039 0.000 1.077 73 K CB 0.463 33.006 32.500 0.072 0.000 0.833 73 K HN 0.136 nan 8.250 nan 0.000 0.517 74 A N 1.242 124.027 122.820 -0.057 0.000 2.331 74 A HA 0.644 4.964 4.320 -0.000 0.000 0.283 74 A C 0.541 177.927 177.584 -0.331 0.000 1.142 74 A CA 0.336 52.288 52.037 -0.141 0.000 0.812 74 A CB 0.574 19.502 19.000 -0.121 0.000 1.074 74 A HN 0.335 nan 8.150 nan 0.000 0.497 75 G N 1.232 109.608 108.800 -0.708 0.000 2.302 75 G HA2 0.175 4.134 3.960 -0.000 0.000 0.264 75 G HA3 0.175 4.134 3.960 -0.000 0.000 0.264 75 G C -0.841 173.526 174.900 -0.889 0.000 1.335 75 G CA -0.983 43.242 45.100 -1.457 0.000 0.982 75 G HN 0.785 nan 8.290 nan 0.000 0.473 76 R N -0.393 119.773 120.500 -0.557 0.000 2.357 76 R HA 0.584 4.924 4.340 -0.000 0.000 0.296 76 R C -1.185 175.009 176.300 -0.176 0.000 1.052 76 R CA -0.095 55.912 56.100 -0.155 0.000 0.988 76 R CB 0.679 30.968 30.300 -0.019 0.000 1.025 76 R HN 0.463 nan 8.270 nan 0.000 0.469 77 Y N 0.674 120.924 120.300 -0.084 0.000 2.536 77 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 77 Y C 0.174 176.064 175.900 -0.016 0.000 1.000 77 Y CA -0.643 57.420 58.100 -0.061 0.000 1.051 77 Y CB 2.292 40.689 38.460 -0.105 0.000 1.259 77 Y HN 0.424 nan 8.280 nan 0.000 0.468 78 Q N 0.518 120.393 119.800 0.125 0.000 2.565 78 Q HA 0.621 4.961 4.340 -0.000 0.000 0.294 78 Q C -1.727 174.283 176.000 0.017 0.000 1.005 78 Q CA -0.885 54.973 55.803 0.092 0.000 0.771 78 Q CB 2.863 31.656 28.738 0.091 0.000 1.486 78 Q HN 0.690 nan 8.270 nan 0.000 0.422 79 c N 1.356 119.983 118.600 0.044 0.000 2.329 79 c HA 0.407 4.977 4.570 -0.000 0.000 0.329 79 c C -0.239 173.798 174.090 -0.089 0.000 1.275 79 c CA -0.423 55.825 56.329 -0.136 0.000 1.726 79 c CB 0.889 43.297 42.510 -0.170 0.000 2.291 79 c HN 0.668 nan 8.230 nan 0.000 0.514 80 Q N 2.045 121.660 119.800 -0.308 0.000 2.340 80 Q HA 0.410 4.750 4.340 -0.000 0.000 0.259 80 Q C -1.755 173.978 176.000 -0.445 0.000 0.964 80 Q CA -0.257 55.308 55.803 -0.397 0.000 0.900 80 Q CB 0.578 29.172 28.738 -0.240 0.000 1.228 80 Q HN 0.739 nan 8.270 nan 0.000 0.449 81 Y N 2.876 122.950 120.300 -0.378 0.000 2.369 81 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 81 Y C 0.041 175.766 175.900 -0.292 0.000 0.961 81 Y CA -0.930 57.016 58.100 -0.257 0.000 1.186 81 Y CB 0.931 39.279 38.460 -0.188 0.000 1.139 81 Y HN 0.355 nan 8.280 nan 0.000 0.494 82 R N 5.233 125.598 120.500 -0.225 0.000 2.248 82 R HA 0.238 4.577 4.340 -0.000 0.000 0.337 82 R C 0.550 176.794 176.300 -0.093 0.000 1.106 82 R CA -0.102 55.775 56.100 -0.372 0.000 0.959 82 R CB 0.141 30.160 30.300 -0.469 0.000 1.075 82 R HN 0.905 nan 8.270 nan 0.000 0.480 83 I N -0.839 119.724 120.570 -0.012 0.000 3.874 83 I HA 0.324 4.494 4.170 -0.000 0.000 0.331 83 I C 0.433 176.680 176.117 0.216 0.000 1.489 83 I CA -0.318 61.050 61.300 0.113 0.000 1.187 83 I CB 0.180 38.215 38.000 0.059 0.000 1.150 83 I HN 0.552 nan 8.210 nan 0.000 0.412 84 G N 1.444 110.297 108.800 0.089 0.000 2.712 84 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 84 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 84 G C -0.049 174.842 174.900 -0.014 0.000 1.321 84 G CA -0.291 44.751 45.100 -0.096 0.000 0.813 84 G HN 0.640 nan 8.290 nan 0.000 0.599 85 H N -0.375 118.680 119.070 -0.025 0.000 2.820 85 H HA -0.220 4.336 4.556 -0.000 0.000 0.295 85 H C 1.283 176.748 175.328 0.229 0.000 1.187 85 H CA 1.924 58.028 56.048 0.093 0.000 1.144 85 H CB -1.692 28.131 29.762 0.103 0.000 1.354 85 H HN 1.597 nan 8.280 nan 0.000 0.395 86 Y N -2.062 118.351 120.300 0.189 0.000 4.753 86 Y HA -0.353 4.197 4.550 -0.000 0.000 0.232 86 Y C 1.153 177.353 175.900 0.499 0.000 1.029 86 Y CA 1.593 59.901 58.100 0.347 0.000 1.996 86 Y CB -0.821 37.796 38.460 0.261 0.000 1.602 86 Y HN 0.544 nan 8.280 nan 0.000 0.621 87 R N 0.106 120.876 120.500 0.451 0.000 2.207 87 R HA 0.606 4.946 4.340 -0.000 0.000 0.334 87 R C -0.850 175.744 176.300 0.489 0.000 1.013 87 R CA -0.518 55.836 56.100 0.424 0.000 0.858 87 R CB 0.733 31.186 30.300 0.254 0.000 1.094 87 R HN -0.055 nan 8.270 nan 0.000 0.457 88 F N 2.105 122.068 119.950 0.021 0.000 2.509 88 F HA 0.620 5.147 4.527 -0.000 0.000 0.334 88 F C 0.526 176.248 175.800 -0.131 0.000 1.060 88 F CA -1.614 56.323 58.000 -0.106 0.000 0.997 88 F CB 1.314 40.194 39.000 -0.200 0.000 1.271 88 F HN 0.582 nan 8.300 nan 0.000 0.488 89 R N -0.151 120.302 120.500 -0.078 0.000 2.680 89 R HA 0.684 5.024 4.340 -0.000 0.000 0.269 89 R C -2.423 173.711 176.300 -0.276 0.000 1.026 89 R CA -0.917 55.132 56.100 -0.084 0.000 0.889 89 R CB 1.531 31.803 30.300 -0.047 0.000 1.241 89 R HN 0.520 nan 8.270 nan 0.000 0.463 90 Y N 0.098 120.444 120.300 0.077 0.000 2.598 90 Y HA 0.491 5.040 4.550 -0.000 0.000 0.340 90 Y C 0.795 176.726 175.900 0.052 0.000 1.038 90 Y CA -0.613 57.546 58.100 0.098 0.000 1.100 90 Y CB 2.278 40.731 38.460 -0.012 0.000 1.281 90 Y HN 0.886 nan 8.280 nan 0.000 0.488 91 S N -0.440 115.438 115.700 0.296 0.000 2.632 91 S HA 0.278 4.748 4.470 -0.000 0.000 0.267 91 S C -0.341 174.339 174.600 0.133 0.000 1.193 91 S CA -0.615 57.676 58.200 0.152 0.000 1.003 91 S CB 0.453 63.764 63.200 0.184 0.000 1.073 91 S HN 0.678 nan 8.310 nan 0.000 0.553 92 D N -0.423 120.038 120.400 0.101 0.000 2.380 92 D HA 0.317 4.957 4.640 -0.000 0.000 0.254 92 D C -0.386 175.982 176.300 0.114 0.000 1.288 92 D CA -0.332 53.732 54.000 0.107 0.000 1.008 92 D CB -0.303 40.562 40.800 0.108 0.000 1.099 92 D HN 0.479 nan 8.370 nan 0.000 0.537 93 T N -0.094 114.525 114.554 0.109 0.000 2.875 93 T HA 0.454 4.804 4.350 -0.000 0.000 0.284 93 T C -0.574 174.192 174.700 0.109 0.000 0.995 93 T CA -0.666 61.501 62.100 0.112 0.000 1.060 93 T CB 0.827 69.760 68.868 0.108 0.000 0.967 93 T HN 0.419 nan 8.240 nan 0.000 0.476 94 L N 2.565 123.856 121.223 0.113 0.000 2.362 94 L HA 0.757 5.096 4.340 -0.000 0.000 0.271 94 L C -1.053 175.874 176.870 0.095 0.000 1.002 94 L CA -0.543 54.348 54.840 0.086 0.000 0.818 94 L CB 1.969 44.056 42.059 0.045 0.000 1.298 94 L HN 0.489 nan 8.230 nan 0.000 0.420 95 E N 4.373 124.608 120.200 0.059 0.000 2.222 95 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 95 E C -1.378 175.180 176.600 -0.071 0.000 0.884 95 E CA -0.270 56.152 56.400 0.038 0.000 0.764 95 E CB 2.135 31.952 29.700 0.194 0.000 1.169 95 E HN 0.539 nan 8.360 nan 0.000 0.413 96 L N 2.471 123.593 121.223 -0.168 0.000 2.386 96 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 96 L C -0.743 175.947 176.870 -0.300 0.000 0.993 96 L CA -1.388 53.308 54.840 -0.240 0.000 0.819 96 L CB 1.614 43.510 42.059 -0.272 0.000 1.294 96 L HN 0.377 nan 8.230 nan 0.000 0.414 97 V N 0.845 120.507 119.914 -0.419 0.000 2.628 97 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 97 V C -0.272 175.523 176.094 -0.498 0.000 1.045 97 V CA -0.751 61.192 62.300 -0.595 0.000 0.905 97 V CB 2.049 33.044 31.823 -1.379 0.000 0.997 97 V HN 0.409 nan 8.190 nan 0.000 0.436 98 V N 3.640 123.332 119.914 -0.369 0.000 2.472 98 V HA 0.671 4.791 4.120 -0.000 0.000 0.290 98 V C 0.676 176.662 176.094 -0.180 0.000 1.037 98 V CA 0.354 62.515 62.300 -0.231 0.000 0.908 98 V CB 1.810 33.542 31.823 -0.152 0.000 0.985 98 V HN 1.245 nan 8.190 nan 0.000 0.454 99 T N 0.400 114.891 114.554 -0.105 0.000 2.940 99 T HA 0.701 5.050 4.350 -0.000 0.000 0.288 99 T C 0.632 175.259 174.700 -0.120 0.000 1.033 99 T CA 0.063 62.186 62.100 0.039 0.000 1.033 99 T CB 1.683 70.687 68.868 0.226 0.000 1.079 99 T HN 1.844 nan 8.240 nan 0.000 0.496 100 G N 0.629 109.244 108.800 -0.309 0.000 2.141 100 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.195 100 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.195 100 G C 0.249 174.616 174.900 -0.889 0.000 1.012 100 G CA 0.153 44.537 45.100 -1.193 0.000 0.696 100 G HN 0.765 nan 8.290 nan 0.000 0.508 101 L N -1.293 119.643 121.223 -0.478 0.000 2.515 101 L HA 0.468 4.808 4.340 -0.000 0.000 0.223 101 L C 0.894 177.572 176.870 -0.321 0.000 1.079 101 L CA 0.359 54.932 54.840 -0.445 0.000 0.857 101 L CB 0.187 41.875 42.059 -0.618 0.000 1.050 101 L HN 0.399 nan 8.230 nan 0.000 0.476 102 Y N -1.269 119.131 120.300 0.167 0.000 2.633 102 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 102 Y C 0.892 177.057 175.900 0.440 0.000 1.045 102 Y CA -1.453 56.883 58.100 0.392 0.000 1.098 102 Y CB 0.828 39.732 38.460 0.740 0.000 1.296 102 Y HN -0.193 nan 8.280 nan 0.000 0.494 103 G N 0.534 109.730 108.800 0.660 0.000 2.398 103 G HA2 0.396 4.356 3.960 -0.000 0.000 0.246 103 G HA3 0.396 4.356 3.960 -0.000 0.000 0.246 103 G C -0.279 174.961 174.900 0.566 0.000 1.289 103 G CA -0.425 44.996 45.100 0.535 0.000 0.869 103 G HN 0.753 nan 8.290 nan 0.000 0.543 104 K N 3.144 123.808 120.400 0.441 0.000 2.436 104 K HA 0.417 4.737 4.320 -0.000 0.000 0.275 104 K C -1.936 174.784 176.600 0.201 0.000 0.999 104 K CA -0.505 55.953 56.287 0.284 0.000 0.980 104 K CB -0.039 32.573 32.500 0.186 0.000 0.919 104 K HN 0.545 nan 8.250 nan 0.000 0.484 105 P HA 0.699 nan 4.420 nan 0.000 0.311 105 P C -0.221 177.059 177.300 -0.034 0.000 1.395 105 P CA 0.606 63.731 63.100 0.043 0.000 0.860 105 P CB 0.413 32.039 31.700 -0.123 0.000 2.148 106 F N -2.096 117.788 119.950 -0.109 0.000 2.746 106 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 106 F C -1.623 174.102 175.800 -0.126 0.000 1.135 106 F CA -1.151 56.795 58.000 -0.091 0.000 0.954 106 F CB -0.121 38.851 39.000 -0.047 0.000 1.276 106 F HN 0.054 nan 8.300 nan 0.000 0.440 107 L N 1.923 123.089 121.223 -0.095 0.000 2.416 107 L HA 0.953 5.293 4.340 -0.000 0.000 0.263 107 L C 0.632 177.464 176.870 -0.064 0.000 1.065 107 L CA -0.196 54.591 54.840 -0.089 0.000 0.798 107 L CB 1.722 43.742 42.059 -0.064 0.000 1.267 107 L HN 1.468 nan 8.230 nan 0.000 0.467 108 S N -0.121 115.544 115.700 -0.058 0.000 2.547 108 S HA 0.883 5.352 4.470 -0.000 0.000 0.270 108 S C -0.821 173.752 174.600 -0.045 0.000 1.150 108 S CA 0.033 58.207 58.200 -0.044 0.000 0.850 108 S CB 2.002 65.179 63.200 -0.038 0.000 1.118 108 S HN 0.903 nan 8.310 nan 0.000 0.461 109 A N 0.756 123.552 122.820 -0.039 0.000 2.428 109 A HA 0.745 5.065 4.320 -0.000 0.000 0.304 109 A C -2.456 175.108 177.584 -0.034 0.000 1.085 109 A CA 0.066 52.077 52.037 -0.043 0.000 0.605 109 A CB 0.519 19.485 19.000 -0.056 0.000 1.393 109 A HN 1.171 nan 8.150 nan 0.000 0.541 110 D N -0.419 119.959 120.400 -0.036 0.000 2.468 110 D HA 0.511 5.151 4.640 -0.000 0.000 0.272 110 D C 0.626 176.909 176.300 -0.029 0.000 1.221 110 D CA 0.235 54.218 54.000 -0.028 0.000 0.860 110 D CB 0.227 41.012 40.800 -0.025 0.000 1.190 110 D HN 1.103 nan 8.370 nan 0.000 0.509 124 T N -0.452 114.072 114.554 -0.050 0.000 2.916 124 T HA 0.654 5.004 4.350 -0.000 0.000 0.305 124 T C -1.363 173.286 174.700 -0.086 0.000 1.119 124 T CA -0.480 61.594 62.100 -0.044 0.000 1.008 124 T CB 1.836 70.690 68.868 -0.024 0.000 1.129 124 T HN 0.613 nan 8.240 nan 0.000 0.480 125 c N 2.086 120.609 118.600 -0.129 0.000 2.455 125 c HA 1.029 5.599 4.570 -0.000 0.000 0.320 125 c C 0.453 174.392 174.090 -0.251 0.000 1.226 125 c CA 0.581 56.727 56.329 -0.304 0.000 1.569 125 c CB -0.067 42.074 42.510 -0.615 0.000 2.200 125 c HN 1.323 nan 8.230 nan 0.000 0.491 126 S N 2.100 117.693 115.700 -0.179 0.000 2.569 126 S HA 0.894 5.364 4.470 -0.000 0.000 0.280 126 S C -0.540 174.094 174.600 0.056 0.000 1.111 126 S CA 0.072 58.283 58.200 0.017 0.000 0.887 126 S CB 1.287 64.509 63.200 0.037 0.000 1.095 126 S HN 1.418 nan 8.310 nan 0.000 0.476 127 S N 0.387 116.204 115.700 0.194 0.000 2.707 127 S HA 0.724 5.194 4.470 -0.000 0.000 0.312 127 S C 0.157 174.811 174.600 0.089 0.000 1.116 127 S CA -0.114 58.194 58.200 0.180 0.000 1.078 127 S CB 0.550 63.936 63.200 0.310 0.000 0.997 127 S HN 1.896 nan 8.310 nan 0.000 0.477 128 A N 2.107 124.961 122.820 0.057 0.000 2.929 128 A HA 0.626 4.946 4.320 -0.000 0.000 0.279 128 A C 0.992 178.586 177.584 0.017 0.000 1.418 128 A CA 1.107 53.163 52.037 0.031 0.000 1.035 128 A CB -1.368 17.647 19.000 0.026 0.000 1.047 128 A HN 1.984 nan 8.150 nan 0.000 0.609 129 H N -1.921 117.149 119.070 -0.000 0.000 1.790 129 H HA 0.415 4.971 4.556 -0.000 0.000 0.117 129 H C 0.793 176.073 175.328 -0.080 0.000 1.193 129 H CA 0.514 56.550 56.048 -0.020 0.000 0.590 129 H CB -0.592 29.173 29.762 0.004 0.000 0.363 129 H HN 1.151 nan 8.280 nan 0.000 0.217 130 I N 2.649 123.119 120.570 -0.166 0.000 2.322 130 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 130 I C -2.378 173.413 176.117 -0.544 0.000 1.060 130 I CA -1.842 59.205 61.300 -0.422 0.000 1.309 130 I CB 0.155 37.698 38.000 -0.763 0.000 1.415 130 I HN 0.389 nan 8.210 nan 0.000 0.492 131 P HA 0.245 nan 4.420 nan 0.000 0.231 131 P C -0.586 176.487 177.300 -0.378 0.000 1.756 131 P CA -0.018 62.938 63.100 -0.239 0.000 0.990 131 P CB -0.856 30.787 31.700 -0.095 0.000 1.973 132 F N 0.965 120.697 119.950 -0.364 0.000 2.608 132 F HA -0.061 4.466 4.527 -0.000 0.000 0.380 132 F C 1.748 177.147 175.800 -0.667 0.000 1.083 132 F CA 0.135 57.699 58.000 -0.728 0.000 1.266 132 F CB 0.427 39.190 39.000 -0.395 0.000 1.076 132 F HN 0.163 nan 8.300 nan 0.000 0.574 133 D N 2.614 122.780 120.400 -0.390 0.000 2.084 133 D HA -0.083 4.556 4.640 -0.000 0.000 0.194 133 D C 0.835 176.852 176.300 -0.472 0.000 0.990 133 D CA 1.582 55.415 54.000 -0.278 0.000 0.826 133 D CB 0.126 40.886 40.800 -0.067 0.000 0.971 133 D HN 0.520 nan 8.370 nan 0.000 0.453 134 R N -1.471 118.675 120.500 -0.590 0.000 2.922 134 R HA 0.640 4.980 4.340 -0.000 0.000 0.256 134 R C -0.825 175.011 176.300 -0.774 0.000 1.138 134 R CA -0.702 54.888 56.100 -0.851 0.000 0.995 134 R CB 1.695 31.256 30.300 -1.233 0.000 1.226 134 R HN -0.081 nan 8.270 nan 0.000 0.481 135 F N -0.608 119.009 119.950 -0.556 0.000 2.588 135 F HA 0.474 5.000 4.527 -0.000 0.000 0.310 135 F C -0.289 175.290 175.800 -0.369 0.000 1.082 135 F CA -1.011 56.751 58.000 -0.396 0.000 0.929 135 F CB 2.910 41.770 39.000 -0.234 0.000 1.254 135 F HN 0.270 nan 8.300 nan 0.000 0.455 136 S N 2.472 118.128 115.700 -0.074 0.000 2.557 136 S HA 0.551 5.021 4.470 -0.000 0.000 0.291 136 S C -1.542 173.086 174.600 0.046 0.000 1.116 136 S CA -0.503 57.661 58.200 -0.059 0.000 0.992 136 S CB 1.984 65.054 63.200 -0.216 0.000 1.028 136 S HN 0.419 nan 8.310 nan 0.000 0.484 137 L N 3.718 125.012 121.223 0.118 0.000 2.287 137 L HA 0.831 5.171 4.340 -0.000 0.000 0.287 137 L C -0.151 176.863 176.870 0.240 0.000 1.022 137 L CA -0.079 54.865 54.840 0.173 0.000 0.814 137 L CB 0.820 42.966 42.059 0.146 0.000 1.217 137 L HN 0.756 nan 8.230 nan 0.000 0.420 138 A N 4.837 127.824 122.820 0.279 0.000 2.337 138 A HA 0.661 4.981 4.320 -0.000 0.000 0.331 138 A C -0.787 176.809 177.584 0.021 0.000 1.137 138 A CA -0.740 51.420 52.037 0.205 0.000 0.807 138 A CB 0.937 20.108 19.000 0.286 0.000 1.250 138 A HN 0.642 nan 8.150 nan 0.000 0.468 139 K N 1.585 121.885 120.400 -0.167 0.000 2.449 139 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 139 K C 0.240 176.693 176.600 -0.245 0.000 0.989 139 K CA 0.122 56.081 56.287 -0.547 0.000 0.916 139 K CB 0.564 32.645 32.500 -0.699 0.000 1.136 139 K HN 0.945 nan 8.250 nan 0.000 0.439 140 E N 1.976 122.079 120.200 -0.161 0.000 2.604 140 E HA 0.112 4.462 4.350 -0.000 0.000 0.267 140 E C 1.064 177.622 176.600 -0.071 0.000 0.970 140 E CA 0.897 57.259 56.400 -0.062 0.000 0.956 140 E CB -0.384 29.301 29.700 -0.025 0.000 0.939 140 E HN 0.989 nan 8.360 nan 0.000 0.465 141 G N -0.192 108.586 108.800 -0.037 0.000 2.420 141 G HA2 0.043 4.003 3.960 -0.000 0.000 0.221 141 G HA3 0.043 4.003 3.960 -0.000 0.000 0.221 141 G C 0.879 175.760 174.900 -0.032 0.000 1.117 141 G CA 0.759 45.839 45.100 -0.033 0.000 0.657 141 G HN 1.986 nan 8.290 nan 0.000 0.512 142 E N 1.002 121.178 120.200 -0.039 0.000 2.452 142 E HA 0.555 4.905 4.350 -0.000 0.000 0.261 142 E C 1.025 177.614 176.600 -0.018 0.000 0.987 142 E CA 0.725 57.111 56.400 -0.024 0.000 0.926 142 E CB 0.113 29.802 29.700 -0.019 0.000 0.934 142 E HN 0.915 nan 8.360 nan 0.000 0.452 143 L N 2.013 123.228 121.223 -0.014 0.000 2.912 143 L HA 0.339 4.679 4.340 -0.000 0.000 0.240 143 L C 0.549 177.413 176.870 -0.009 0.000 1.262 143 L CA 0.040 54.870 54.840 -0.017 0.000 1.058 143 L CB -0.084 41.965 42.059 -0.016 0.000 1.383 143 L HN 0.458 nan 8.230 nan 0.000 0.512 144 S N 0.036 115.737 115.700 0.002 0.000 2.533 144 S HA 0.507 4.976 4.470 -0.000 0.000 0.271 144 S C -0.359 174.265 174.600 0.039 0.000 1.143 144 S CA -0.640 57.571 58.200 0.019 0.000 0.891 144 S CB 1.241 64.462 63.200 0.035 0.000 1.105 144 S HN 0.147 nan 8.310 nan 0.000 0.468 145 L N 3.505 124.757 121.223 0.050 0.000 2.605 145 L HA 0.106 4.446 4.340 -0.000 0.000 0.296 145 L C -1.947 175.026 176.870 0.172 0.000 1.255 145 L CA -0.889 54.013 54.840 0.104 0.000 0.879 145 L CB -0.386 41.755 42.059 0.138 0.000 1.124 145 L HN 0.525 nan 8.230 nan 0.000 0.507 146 P HA 0.014 nan 4.420 nan 0.000 0.262 146 P C -0.202 177.226 177.300 0.214 0.000 1.182 146 P CA 0.291 63.538 63.100 0.245 0.000 0.761 146 P CB 0.465 32.365 31.700 0.333 0.000 0.795 147 Q N 0.663 120.557 119.800 0.157 0.000 3.247 147 Q HA 0.413 4.753 4.340 -0.000 0.000 0.326 147 Q C 0.360 176.430 176.000 0.117 0.000 1.402 147 Q CA 0.171 56.051 55.803 0.129 0.000 0.994 147 Q CB -0.807 27.992 28.738 0.102 0.000 1.647 147 Q HN 0.818 nan 8.270 nan 0.000 0.523 148 H N -0.344 118.801 119.070 0.125 0.000 3.006 148 H HA 0.625 5.181 4.556 -0.000 0.000 0.304 148 H C -0.975 174.385 175.328 0.053 0.000 1.403 148 H CA -0.358 55.742 56.048 0.086 0.000 1.615 148 H CB 0.083 29.907 29.762 0.102 0.000 1.935 148 H HN 0.556 nan 8.280 nan 0.000 0.626 149 Q N 1.245 121.047 119.800 0.003 0.000 2.337 149 Q HA 0.765 5.104 4.340 -0.000 0.000 0.266 149 Q C -0.083 175.830 176.000 -0.145 0.000 1.023 149 Q CA -0.112 55.622 55.803 -0.115 0.000 0.829 149 Q CB 2.172 30.833 28.738 -0.129 0.000 1.306 149 Q HN 0.934 nan 8.270 nan 0.000 0.449 150 S N 0.134 115.708 115.700 -0.211 0.000 2.607 150 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 150 S C 0.575 175.005 174.600 -0.282 0.000 1.086 150 S CA -0.257 57.838 58.200 -0.175 0.000 0.995 150 S CB 1.387 64.543 63.200 -0.073 0.000 1.084 150 S HN 0.632 nan 8.310 nan 0.000 0.507 151 G N -0.097 108.575 108.800 -0.215 0.000 2.688 151 G HA2 0.447 4.407 3.960 -0.000 0.000 0.214 151 G HA3 0.447 4.407 3.960 -0.000 0.000 0.214 151 G C 0.651 175.417 174.900 -0.223 0.000 1.211 151 G CA 0.938 45.899 45.100 -0.231 0.000 0.853 151 G HN 1.152 nan 8.290 nan 0.000 0.591 152 E N 0.348 120.456 120.200 -0.153 0.000 2.480 152 E HA 0.301 4.651 4.350 -0.000 0.000 0.258 152 E C 1.267 177.771 176.600 -0.160 0.000 0.984 152 E CA 0.993 57.316 56.400 -0.129 0.000 0.930 152 E CB -1.319 28.335 29.700 -0.077 0.000 0.936 152 E HN 0.912 nan 8.360 nan 0.000 0.466 153 H N 2.065 121.029 119.070 -0.177 0.000 2.321 153 H HA -0.046 4.510 4.556 -0.000 0.000 0.295 153 H C -0.493 174.816 175.328 -0.031 0.000 1.102 153 H CA 1.686 57.612 56.048 -0.203 0.000 1.266 153 H CB -1.568 28.113 29.762 -0.135 0.000 1.363 153 H HN 0.621 nan 8.280 nan 0.000 0.492 154 P HA 0.477 nan 4.420 nan 0.000 0.276 154 P C -0.875 176.468 177.300 0.072 0.000 1.253 154 P CA 0.602 63.736 63.100 0.057 0.000 0.766 154 P CB 1.256 32.967 31.700 0.019 0.000 0.845 155 A N 2.945 125.850 122.820 0.141 0.000 2.312 155 A HA 0.721 5.041 4.320 -0.000 0.000 0.326 155 A C 0.173 177.787 177.584 0.050 0.000 1.172 155 A CA -0.329 51.782 52.037 0.123 0.000 0.821 155 A CB 0.312 19.466 19.000 0.255 0.000 1.166 155 A HN 0.564 nan 8.150 nan 0.000 0.493 156 N N -0.930 117.786 118.700 0.026 0.000 2.352 156 N HA 0.595 5.334 4.740 -0.000 0.000 0.291 156 N C -0.810 174.700 175.510 0.000 0.000 1.040 156 N CA -0.118 52.935 53.050 0.005 0.000 0.864 156 N CB 1.355 39.841 38.487 -0.002 0.000 1.440 156 N HN 1.625 nan 8.380 nan 0.000 0.483 157 F N 0.729 120.672 119.950 -0.011 0.000 2.395 157 F HA 0.794 5.321 4.527 -0.000 0.000 0.347 157 F C 1.177 176.965 175.800 -0.019 0.000 1.157 157 F CA -0.752 57.240 58.000 -0.013 0.000 1.272 157 F CB -0.853 38.131 39.000 -0.027 0.000 1.607 157 F HN 1.121 nan 8.300 nan 0.000 0.571 158 S N 1.316 117.010 115.700 -0.010 0.000 2.589 158 S HA 0.566 5.036 4.470 -0.000 0.000 0.306 158 S C -0.076 174.519 174.600 -0.009 0.000 1.221 158 S CA 0.629 58.823 58.200 -0.011 0.000 1.159 158 S CB -0.755 62.441 63.200 -0.005 0.000 0.990 158 S HN 2.300 nan 8.310 nan 0.000 0.514 159 L N 3.484 124.694 121.223 -0.020 0.000 2.316 159 L HA 0.898 5.238 4.340 -0.000 0.000 0.280 159 L C 0.876 177.738 176.870 -0.015 0.000 1.006 159 L CA -0.566 54.261 54.840 -0.021 0.000 0.836 159 L CB 0.407 42.434 42.059 -0.054 0.000 1.221 159 L HN 1.094 nan 8.230 nan 0.000 0.418 160 G N 2.627 111.426 108.800 -0.002 0.000 2.504 160 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 160 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 160 G C -1.790 173.108 174.900 -0.003 0.000 1.345 160 G CA -0.508 44.592 45.100 -0.000 0.000 1.090 160 G HN 0.803 nan 8.290 nan 0.000 0.591 161 P HA 0.272 nan 4.420 nan 0.000 0.255 161 P C 0.682 177.983 177.300 0.001 0.000 1.173 161 P CA 0.345 63.444 63.100 -0.001 0.000 0.780 161 P CB -0.215 31.486 31.700 0.002 0.000 0.758 162 V N 2.926 122.836 119.914 -0.006 0.000 3.857 162 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 162 V C 1.774 177.871 176.094 0.005 0.000 0.992 162 V CA 0.995 63.292 62.300 -0.005 0.000 0.998 162 V CB -1.190 30.622 31.823 -0.019 0.000 1.234 162 V HN 0.698 nan 8.190 nan 0.000 0.438 163 D N -3.330 117.076 120.400 0.009 0.000 3.006 163 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 163 D C 1.621 177.933 176.300 0.020 0.000 1.116 163 D CA 2.950 56.959 54.000 0.014 0.000 0.998 163 D CB -2.257 38.548 40.800 0.008 0.000 1.124 163 D HN 2.268 nan 8.370 nan 0.000 0.413 164 L N -1.905 119.332 121.223 0.023 0.000 1.909 164 L HA 0.487 4.827 4.340 -0.000 0.000 0.216 164 L C 2.868 179.757 176.870 0.031 0.000 1.097 164 L CA 3.525 58.380 54.840 0.024 0.000 0.777 164 L CB -1.545 40.529 42.059 0.025 0.000 0.887 164 L HN 1.772 nan 8.230 nan 0.000 0.432 165 N N -1.511 117.214 118.700 0.042 0.000 2.118 165 N HA 0.515 5.255 4.740 -0.000 0.000 0.226 165 N C 1.087 176.643 175.510 0.076 0.000 1.305 165 N CA 0.985 54.063 53.050 0.048 0.000 0.890 165 N CB 0.103 38.613 38.487 0.038 0.000 1.118 165 N HN 1.363 nan 8.380 nan 0.000 0.511 166 V N 1.721 121.691 119.914 0.093 0.000 3.394 166 V HA 0.326 4.446 4.120 -0.000 0.000 0.340 166 V C 1.095 177.305 176.094 0.193 0.000 1.174 166 V CA 0.707 63.106 62.300 0.165 0.000 1.368 166 V CB -1.724 30.168 31.823 0.115 0.000 1.111 166 V HN 0.595 nan 8.190 nan 0.000 0.420 167 S N 0.414 116.200 115.700 0.142 0.000 2.523 167 S HA 0.800 5.270 4.470 -0.000 0.000 0.275 167 S C 0.196 174.895 174.600 0.164 0.000 1.281 167 S CA 0.097 58.373 58.200 0.128 0.000 1.050 167 S CB 1.324 64.567 63.200 0.072 0.000 0.937 167 S HN 2.227 nan 8.310 nan 0.000 0.492 168 G N 1.447 110.373 108.800 0.210 0.000 2.351 168 G HA2 0.166 4.126 3.960 -0.000 0.000 0.353 168 G HA3 0.166 4.126 3.960 -0.000 0.000 0.353 168 G C -1.191 173.894 174.900 0.309 0.000 1.358 168 G CA -0.730 44.474 45.100 0.174 0.000 0.995 168 G HN 1.146 nan 8.290 nan 0.000 0.611 169 I N 0.341 120.992 120.570 0.135 0.000 2.395 169 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 169 I C -0.784 175.410 176.117 0.127 0.000 1.023 169 I CA -0.864 60.545 61.300 0.181 0.000 1.350 169 I CB 0.337 38.383 38.000 0.076 0.000 1.409 169 I HN 0.457 nan 8.210 nan 0.000 0.507 170 Y N 6.680 126.999 120.300 0.032 0.000 2.468 170 Y HA 0.650 5.200 4.550 -0.000 0.000 0.342 170 Y C -0.116 175.801 175.900 0.030 0.000 1.021 170 Y CA -0.893 57.233 58.100 0.043 0.000 1.079 170 Y CB 1.581 40.060 38.460 0.033 0.000 1.226 170 Y HN 0.450 nan 8.280 nan 0.000 0.460 171 R N 0.738 121.345 120.500 0.178 0.000 2.837 171 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 171 R C -1.498 174.830 176.300 0.047 0.000 0.993 171 R CA -0.807 55.330 56.100 0.063 0.000 0.931 171 R CB 2.394 32.712 30.300 0.031 0.000 1.206 171 R HN 0.827 nan 8.270 nan 0.000 0.474 172 c N 1.429 119.931 118.600 -0.163 0.000 2.614 172 c HA 0.763 5.333 4.570 -0.000 0.000 0.320 172 c C -1.269 172.552 174.090 -0.447 0.000 1.200 172 c CA -0.508 55.710 56.329 -0.184 0.000 1.700 172 c CB 0.540 42.896 42.510 -0.256 0.000 2.275 172 c HN 0.751 nan 8.230 nan 0.000 0.492 173 Y N 2.424 122.590 120.300 -0.223 0.000 2.570 173 Y HA 0.551 5.101 4.550 -0.000 0.000 0.345 173 Y C 1.156 176.777 175.900 -0.464 0.000 1.014 173 Y CA 0.455 58.401 58.100 -0.257 0.000 1.063 173 Y CB 1.710 40.084 38.460 -0.142 0.000 1.272 173 Y HN 0.945 nan 8.280 nan 0.000 0.477 174 G N 0.187 108.739 108.800 -0.414 0.000 2.982 174 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 174 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 174 G C -0.698 173.740 174.900 -0.770 0.000 1.431 174 G CA 0.875 45.168 45.100 -1.345 0.000 0.787 174 G HN 0.867 nan 8.290 nan 0.000 0.720 175 W N -2.476 118.528 121.300 -0.492 0.000 3.079 175 W HA -0.047 4.613 4.660 -0.000 0.000 0.463 175 W C -1.516 174.878 176.519 -0.208 0.000 1.846 175 W CA -0.876 56.299 57.345 -0.282 0.000 0.459 175 W CB -1.089 28.081 29.460 -0.485 0.000 2.859 175 W HN 0.471 nan 8.180 nan 0.000 0.417 176 Y N 5.042 125.672 120.300 0.550 0.000 2.391 176 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 176 Y C 1.195 177.400 175.900 0.508 0.000 0.965 176 Y CA -0.868 57.468 58.100 0.394 0.000 1.067 176 Y CB 1.404 39.931 38.460 0.112 0.000 1.199 176 Y HN 0.321 nan 8.280 nan 0.000 0.450 177 N N 1.736 120.802 118.700 0.610 0.000 2.205 177 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 177 N C 2.106 177.799 175.510 0.306 0.000 1.015 177 N CA 1.448 54.808 53.050 0.516 0.000 0.862 177 N CB 0.097 38.741 38.487 0.261 0.000 0.986 177 N HN 0.859 nan 8.380 nan 0.000 0.429 178 R N 0.800 121.447 120.500 0.244 0.000 2.090 178 R HA 0.126 4.466 4.340 -0.000 0.000 0.228 178 R C 1.399 177.776 176.300 0.130 0.000 1.110 178 R CA 1.128 57.316 56.100 0.146 0.000 0.973 178 R CB -0.705 29.657 30.300 0.104 0.000 0.869 178 R HN 0.112 nan 8.270 nan 0.000 0.440 179 S N 0.868 116.675 115.700 0.180 0.000 2.217 179 S HA 0.297 4.767 4.470 -0.000 0.000 0.168 179 S C -2.194 172.423 174.600 0.028 0.000 1.526 179 S CA -1.052 57.237 58.200 0.148 0.000 1.150 179 S CB 1.605 64.959 63.200 0.258 0.000 1.158 179 S HN 0.280 nan 8.310 nan 0.000 0.473 180 P HA -0.121 nan 4.420 nan 0.000 0.217 180 P C 0.393 177.277 177.300 -0.693 0.000 1.148 180 P CA 1.265 63.943 63.100 -0.702 0.000 0.828 180 P CB -0.051 31.306 31.700 -0.571 0.000 0.783 181 Y N -1.922 118.252 120.300 -0.210 0.000 2.466 181 Y HA 0.203 4.753 4.550 -0.000 0.000 0.272 181 Y C 0.864 176.618 175.900 -0.243 0.000 1.169 181 Y CA -0.491 57.452 58.100 -0.262 0.000 1.285 181 Y CB 0.029 38.380 38.460 -0.183 0.000 1.078 181 Y HN -0.162 nan 8.280 nan 0.000 0.523 182 L N 0.836 122.119 121.223 0.101 0.000 2.298 182 L HA 0.286 4.626 4.340 -0.000 0.000 0.284 182 L C -1.085 176.082 176.870 0.495 0.000 1.013 182 L CA -0.570 54.352 54.840 0.137 0.000 0.824 182 L CB 0.639 42.742 42.059 0.074 0.000 1.221 182 L HN 0.116 nan 8.230 nan 0.000 0.418 183 W N 1.431 122.719 121.300 -0.020 0.000 2.578 183 W HA 0.498 5.158 4.660 -0.000 0.000 0.353 183 W C 0.735 177.349 176.519 0.158 0.000 1.088 183 W CA -1.165 56.249 57.345 0.116 0.000 1.235 183 W CB 1.647 31.110 29.460 0.005 0.000 1.362 183 W HN 0.505 nan 8.180 nan 0.000 0.592 184 S N 0.783 116.777 115.700 0.491 0.000 2.625 184 S HA 0.484 4.954 4.470 -0.000 0.000 0.262 184 S C -0.031 174.743 174.600 0.291 0.000 1.223 184 S CA -0.425 57.996 58.200 0.370 0.000 0.993 184 S CB 0.206 63.608 63.200 0.337 0.000 1.051 184 S HN 0.210 nan 8.310 nan 0.000 0.562 185 F N 1.624 121.724 119.950 0.249 0.000 2.490 185 F HA 0.351 4.878 4.527 -0.000 0.000 0.336 185 F C -1.863 173.913 175.800 -0.040 0.000 1.178 185 F CA -1.759 56.336 58.000 0.159 0.000 1.301 185 F CB 0.257 39.328 39.000 0.118 0.000 1.175 185 F HN 0.347 nan 8.300 nan 0.000 0.593 186 P HA 0.152 nan 4.420 nan 0.000 0.271 186 P C -0.709 176.449 177.300 -0.236 0.000 1.216 186 P CA 0.146 63.005 63.100 -0.401 0.000 0.776 186 P CB 0.496 32.130 31.700 -0.110 0.000 0.881 187 S N 1.433 116.927 115.700 -0.344 0.000 2.652 187 S HA 0.507 4.977 4.470 -0.000 0.000 0.267 187 S C 0.813 175.342 174.600 -0.119 0.000 1.201 187 S CA -0.183 57.901 58.200 -0.193 0.000 0.996 187 S CB -0.802 62.258 63.200 -0.234 0.000 1.054 187 S HN 0.651 nan 8.310 nan 0.000 0.561 188 N N -0.563 118.087 118.700 -0.083 0.000 2.292 188 N HA 0.465 5.205 4.740 -0.000 0.000 0.242 188 N C 0.089 175.580 175.510 -0.032 0.000 1.243 188 N CA 0.355 53.376 53.050 -0.048 0.000 0.851 188 N CB -0.221 38.241 38.487 -0.042 0.000 1.093 188 N HN 1.481 nan 8.380 nan 0.000 0.450 189 A N 1.488 124.303 122.820 -0.007 0.000 2.260 189 A HA 0.594 4.914 4.320 -0.000 0.000 0.312 189 A C -0.049 177.558 177.584 0.037 0.000 1.321 189 A CA -0.349 51.701 52.037 0.022 0.000 0.928 189 A CB -0.081 18.935 19.000 0.025 0.000 1.158 189 A HN 0.753 nan 8.150 nan 0.000 0.542 190 L N 2.858 124.121 121.223 0.067 0.000 2.276 190 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 190 L C 0.315 177.262 176.870 0.129 0.000 1.024 190 L CA -0.228 54.651 54.840 0.065 0.000 0.826 190 L CB 1.404 43.478 42.059 0.026 0.000 1.211 190 L HN 0.861 nan 8.230 nan 0.000 0.422 191 E N 3.749 124.007 120.200 0.096 0.000 2.227 191 E HA 0.674 5.024 4.350 -0.000 0.000 0.282 191 E C -1.103 175.549 176.600 0.087 0.000 1.015 191 E CA -0.482 55.992 56.400 0.123 0.000 0.823 191 E CB 1.511 31.259 29.700 0.080 0.000 1.081 191 E HN 0.453 nan 8.360 nan 0.000 0.396 192 L N 2.524 123.821 121.223 0.124 0.000 2.301 192 L HA 0.976 5.316 4.340 -0.000 0.000 0.264 192 L C -0.177 176.736 176.870 0.072 0.000 1.016 192 L CA -0.251 54.619 54.840 0.051 0.000 0.821 192 L CB 0.759 42.789 42.059 -0.049 0.000 1.346 192 L HN 0.699 nan 8.230 nan 0.000 0.429 193 V N 0.000 119.936 119.914 0.037 0.000 2.409 193 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 193 V CA 0.000 62.323 62.300 0.038 0.000 1.235 193 V CB 0.000 31.839 31.823 0.027 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556