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 2ian_1_P DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.531 176.600 -0.114 0.000 1.382 3 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 3 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 4 E N -1.291 118.804 120.200 -0.175 0.000 1.837 4 E HA 0.050 4.408 4.350 0.014 0.000 0.194 4 E C -1.162 175.049 176.600 -0.649 0.000 0.926 4 E CA 0.029 56.200 56.400 -0.381 0.000 1.221 4 E CB 0.563 30.017 29.700 -0.410 0.000 3.585 4 E HN 0.333 nan 8.360 nan 0.000 0.813 5 H N -0.424 118.600 119.070 -0.077 0.000 2.974 5 H HA 0.461 5.021 4.556 0.006 0.000 0.366 5 H C -1.043 174.201 175.328 -0.139 0.000 1.155 5 H CA -0.481 55.472 56.048 -0.157 0.000 1.186 5 H CB 2.035 31.766 29.762 -0.053 0.000 1.799 5 H HN -0.144 nan 8.280 nan 0.000 0.541 6 V N 4.006 123.862 119.914 -0.096 0.000 2.577 6 V HA 0.407 4.535 4.120 0.014 0.000 0.303 6 V C 0.241 176.309 176.094 -0.043 0.000 1.042 6 V CA -0.635 61.631 62.300 -0.057 0.000 0.872 6 V CB 2.026 33.806 31.823 -0.072 0.000 0.998 6 V HN 0.533 nan 8.190 nan 0.000 0.423 7 I N 5.733 126.350 120.570 0.079 0.000 2.354 7 I HA 0.548 4.726 4.170 0.014 0.000 0.292 7 I C -0.725 175.420 176.117 0.047 0.000 0.989 7 I CA -0.372 61.027 61.300 0.166 0.000 1.188 7 I CB 1.576 39.750 38.000 0.291 0.000 1.342 7 I HN 0.473 nan 8.210 nan 0.000 0.457 8 I N 5.950 126.491 120.570 -0.048 0.000 2.447 8 I HA 0.283 4.461 4.170 0.014 0.000 0.287 8 I C -0.342 175.451 176.117 -0.540 0.000 1.023 8 I CA -0.647 60.529 61.300 -0.206 0.000 1.083 8 I CB 1.942 39.856 38.000 -0.143 0.000 1.245 8 I HN 0.578 nan 8.210 nan 0.000 0.434 9 Q N 5.373 124.711 119.800 -0.770 0.000 2.314 9 Q HA 0.632 4.980 4.340 0.014 0.000 0.257 9 Q C -1.000 174.605 176.000 -0.658 0.000 0.975 9 Q CA -0.473 54.607 55.803 -1.205 0.000 0.933 9 Q CB 1.432 29.521 28.738 -1.082 0.000 1.195 9 Q HN 0.826 nan 8.270 nan 0.000 0.426 10 A N 5.141 127.584 122.820 -0.629 0.000 2.340 10 A HA 0.461 4.789 4.320 0.014 0.000 0.297 10 A C -1.156 176.284 177.584 -0.239 0.000 1.195 10 A CA -0.679 51.178 52.037 -0.299 0.000 0.769 10 A CB 0.965 19.879 19.000 -0.143 0.000 1.163 10 A HN 0.832 nan 8.150 nan 0.000 0.472 11 E N 1.267 121.405 120.200 -0.102 0.000 2.212 11 E HA 0.692 5.050 4.350 0.014 0.000 0.268 11 E C -1.050 175.659 176.600 0.182 0.000 0.902 11 E CA -0.549 55.858 56.400 0.012 0.000 0.779 11 E CB 2.287 32.042 29.700 0.091 0.000 1.172 11 E HN 0.662 nan 8.360 nan 0.000 0.409 12 F N -0.006 120.013 119.950 0.114 0.000 2.629 12 F HA 0.679 5.212 4.527 0.011 0.000 0.316 12 F C -1.787 174.111 175.800 0.163 0.000 1.081 12 F CA -1.191 56.886 58.000 0.128 0.000 0.954 12 F CB 1.237 40.315 39.000 0.129 0.000 1.337 12 F HN 0.442 nan 8.300 nan 0.000 0.474 13 Y N 2.237 122.735 120.300 0.331 0.000 2.457 13 Y HA 0.697 5.254 4.550 0.012 0.000 0.343 13 Y C -1.994 174.081 175.900 0.293 0.000 0.994 13 Y CA -1.185 57.044 58.100 0.216 0.000 1.031 13 Y CB 2.105 40.625 38.460 0.099 0.000 1.246 13 Y HN 0.929 nan 8.280 nan 0.000 0.449 14 L N 6.339 127.575 121.223 0.020 0.000 2.372 14 L HA 0.568 4.916 4.340 0.014 0.000 0.274 14 L C -1.207 175.698 176.870 0.057 0.000 0.988 14 L CA -0.270 54.629 54.840 0.098 0.000 0.833 14 L CB 0.897 42.998 42.059 0.071 0.000 1.236 14 L HN 0.675 nan 8.230 nan 0.000 0.410 15 N N 4.781 123.576 118.700 0.158 0.000 2.374 15 N HA 0.466 5.214 4.740 0.014 0.000 0.284 15 N C -1.751 173.804 175.510 0.074 0.000 1.280 15 N CA -1.384 51.755 53.050 0.148 0.000 0.963 15 N CB 0.260 38.849 38.487 0.170 0.000 1.141 15 N HN 0.395 nan 8.380 nan 0.000 0.565 16 P HA -0.286 nan 4.420 nan 0.000 0.232 16 P C -0.029 177.301 177.300 0.049 0.000 0.897 16 P CA 2.279 65.399 63.100 0.034 0.000 1.086 16 P CB -0.333 31.354 31.700 -0.021 0.000 0.629 17 D N -1.253 119.177 120.400 0.049 0.000 2.263 17 D HA -0.112 4.536 4.640 0.014 0.000 0.208 17 D C 0.785 177.092 176.300 0.011 0.000 0.971 17 D CA 0.944 54.972 54.000 0.047 0.000 0.867 17 D CB -0.425 40.419 40.800 0.073 0.000 0.929 17 D HN 0.413 nan 8.370 nan 0.000 0.492 18 Q N -0.615 119.180 119.800 -0.007 0.000 2.481 18 Q HA -0.202 4.147 4.340 0.014 0.000 0.272 18 Q C -0.571 175.258 176.000 -0.286 0.000 1.157 18 Q CA 0.283 56.062 55.803 -0.040 0.000 0.935 18 Q CB -1.858 26.950 28.738 0.117 0.000 1.338 18 Q HN 0.229 nan 8.270 nan 0.000 0.494 19 S N -0.703 114.775 115.700 -0.370 0.000 2.499 19 S HA 0.694 5.172 4.470 0.014 0.000 0.279 19 S C 0.140 174.379 174.600 -0.601 0.000 1.219 19 S CA 0.148 58.172 58.200 -0.294 0.000 1.062 19 S CB 1.264 64.432 63.200 -0.053 0.000 0.978 19 S HN 0.420 nan 8.310 nan 0.000 0.489 20 G N 2.708 111.220 108.800 -0.480 0.000 2.638 20 G HA2 0.604 4.572 3.960 0.014 0.000 0.302 20 G HA3 0.604 4.572 3.960 0.014 0.000 0.302 20 G C -1.676 172.941 174.900 -0.471 0.000 1.365 20 G CA -0.524 44.283 45.100 -0.488 0.000 0.987 20 G HN 0.653 nan 8.290 nan 0.000 0.495 21 E N 0.509 120.317 120.200 -0.653 0.000 2.343 21 E HA 0.598 4.956 4.350 0.014 0.000 0.278 21 E C -2.156 174.373 176.600 -0.118 0.000 0.910 21 E CA -0.796 55.333 56.400 -0.451 0.000 0.757 21 E CB 2.540 31.772 29.700 -0.779 0.000 1.218 21 E HN 0.313 nan 8.360 nan 0.000 0.435 22 F N 5.024 124.926 119.950 -0.080 0.000 2.539 22 F HA 0.590 5.127 4.527 0.017 0.000 0.318 22 F C -1.238 174.553 175.800 -0.016 0.000 1.135 22 F CA -0.514 57.480 58.000 -0.010 0.000 0.915 22 F CB 1.334 40.382 39.000 0.079 0.000 1.176 22 F HN 0.561 nan 8.300 nan 0.000 0.440 23 M N 4.396 123.668 119.600 -0.548 0.000 2.682 23 M HA 0.609 5.097 4.480 0.014 0.000 0.272 23 M C -2.420 173.461 176.300 -0.698 0.000 1.232 23 M CA -0.625 54.402 55.300 -0.456 0.000 0.849 23 M CB 1.911 34.423 32.600 -0.147 0.000 1.695 23 M HN 0.309 nan 8.290 nan 0.000 0.481 24 F N 1.251 120.721 119.950 -0.800 0.000 2.460 24 F HA 0.510 5.043 4.527 0.011 0.000 0.341 24 F C -0.624 175.030 175.800 -0.243 0.000 1.130 24 F CA -0.237 57.432 58.000 -0.552 0.000 0.962 24 F CB 1.308 39.905 39.000 -0.673 0.000 1.171 24 F HN 0.673 nan 8.300 nan 0.000 0.436 25 D N 4.737 125.116 120.400 -0.034 0.000 2.329 25 D HA 0.164 4.812 4.640 0.014 0.000 0.232 25 D C -1.395 174.993 176.300 0.146 0.000 1.088 25 D CA -0.196 53.838 54.000 0.056 0.000 0.835 25 D CB 1.039 41.837 40.800 -0.003 0.000 1.078 25 D HN 0.340 nan 8.370 nan 0.000 0.495 26 F N 3.711 123.682 119.950 0.036 0.000 2.426 26 F HA 0.205 4.741 4.527 0.016 0.000 0.348 26 F C 0.324 176.150 175.800 0.043 0.000 1.124 26 F CA -0.699 57.318 58.000 0.027 0.000 1.008 26 F CB 0.780 39.768 39.000 -0.021 0.000 1.139 26 F HN 0.210 nan 8.300 nan 0.000 0.452 27 D N 4.634 124.703 120.400 -0.552 0.000 2.782 27 D HA -0.216 4.432 4.640 0.014 0.000 0.231 27 D C 1.251 177.504 176.300 -0.078 0.000 1.163 27 D CA 1.802 55.584 54.000 -0.365 0.000 0.680 27 D CB -1.162 39.347 40.800 -0.484 0.000 1.062 27 D HN 1.259 nan 8.370 nan 0.000 0.425 28 G N -0.758 108.039 108.800 -0.006 0.000 2.159 28 G HA2 -0.281 3.688 3.960 0.014 0.000 0.256 28 G HA3 -0.281 3.688 3.960 0.014 0.000 0.256 28 G C -0.189 174.798 174.900 0.145 0.000 0.977 28 G CA 0.303 45.449 45.100 0.077 0.000 0.652 28 G HN 0.449 nan 8.290 nan 0.000 0.531 29 D N 0.323 120.817 120.400 0.156 0.000 2.248 29 D HA 0.414 5.062 4.640 0.014 0.000 0.246 29 D C 0.036 176.457 176.300 0.202 0.000 1.027 29 D CA -0.417 53.694 54.000 0.186 0.000 0.853 29 D CB 1.367 42.287 40.800 0.201 0.000 1.243 29 D HN 0.341 nan 8.370 nan 0.000 0.462 30 E N 2.824 123.147 120.200 0.205 0.000 2.257 30 E HA 0.071 4.429 4.350 0.014 0.000 0.278 30 E C 0.894 177.654 176.600 0.267 0.000 1.049 30 E CA -0.242 56.279 56.400 0.202 0.000 0.876 30 E CB 0.688 30.516 29.700 0.213 0.000 1.035 30 E HN 0.440 nan 8.360 nan 0.000 0.419 31 I N 4.949 125.647 120.570 0.214 0.000 2.206 31 I HA -0.045 4.133 4.170 0.014 0.000 0.239 31 I C 0.715 177.180 176.117 0.580 0.000 1.078 31 I CA 0.916 62.401 61.300 0.308 0.000 1.367 31 I CB -0.114 38.038 38.000 0.254 0.000 1.078 31 I HN 0.474 nan 8.210 nan 0.000 0.413 32 F N -0.296 119.762 119.950 0.179 0.000 2.741 32 F HA 0.477 5.012 4.527 0.014 0.000 0.311 32 F C -0.729 175.093 175.800 0.035 0.000 1.149 32 F CA -1.248 56.745 58.000 -0.011 0.000 0.930 32 F CB 0.840 39.526 39.000 -0.523 0.000 1.312 32 F HN -0.015 nan 8.300 nan 0.000 0.450 33 H N -0.411 118.699 119.070 0.067 0.000 2.855 33 H HA 0.824 5.388 4.556 0.012 0.000 0.363 33 H C -1.776 173.709 175.328 0.261 0.000 1.185 33 H CA -1.277 54.810 56.048 0.064 0.000 1.174 33 H CB 1.542 31.344 29.762 0.066 0.000 1.857 33 H HN 0.658 nan 8.280 nan 0.000 0.565 34 V N 1.882 122.038 119.914 0.403 0.000 2.370 34 V HA 0.040 4.168 4.120 0.014 0.000 0.279 34 V C 0.082 176.350 176.094 0.290 0.000 1.029 34 V CA -0.503 61.969 62.300 0.286 0.000 0.870 34 V CB 1.061 33.058 31.823 0.290 0.000 0.984 34 V HN 0.756 nan 8.190 nan 0.000 0.451 35 D N 5.427 125.939 120.400 0.187 0.000 2.317 35 D HA 0.154 4.802 4.640 0.014 0.000 0.252 35 D C 0.921 177.298 176.300 0.127 0.000 1.174 35 D CA -0.366 53.758 54.000 0.206 0.000 0.866 35 D CB 1.369 42.255 40.800 0.145 0.000 1.127 35 D HN 0.286 nan 8.370 nan 0.000 0.467 36 M N 3.462 123.131 119.600 0.115 0.000 2.132 36 M HA -0.045 4.444 4.480 0.014 0.000 0.263 36 M C 2.042 178.380 176.300 0.064 0.000 1.065 36 M CA 0.886 56.233 55.300 0.078 0.000 1.122 36 M CB -1.689 30.950 32.600 0.065 0.000 1.365 36 M HN 0.540 nan 8.290 nan 0.000 0.411 37 A N 1.076 123.936 122.820 0.068 0.000 1.859 37 A HA -0.208 4.120 4.320 0.014 0.000 0.217 37 A C 2.275 179.888 177.584 0.049 0.000 1.198 37 A CA 2.114 54.185 52.037 0.057 0.000 0.629 37 A CB -0.562 18.474 19.000 0.061 0.000 0.830 37 A HN 0.554 nan 8.150 nan 0.000 0.446 38 K N -1.701 118.730 120.400 0.052 0.000 2.361 38 K HA 0.153 4.481 4.320 0.014 0.000 0.194 38 K C -0.289 176.329 176.600 0.031 0.000 1.032 38 K CA 0.354 56.664 56.287 0.039 0.000 1.048 38 K CB 0.343 32.867 32.500 0.040 0.000 0.842 38 K HN 0.439 nan 8.250 nan 0.000 0.526 39 K N 1.532 121.954 120.400 0.037 0.000 3.218 39 K HA -0.177 4.151 4.320 0.014 0.000 0.276 39 K C -1.193 175.416 176.600 0.015 0.000 1.173 39 K CA 0.904 57.206 56.287 0.025 0.000 0.812 39 K CB -1.640 30.867 32.500 0.012 0.000 1.275 39 K HN 0.436 nan 8.250 nan 0.000 0.504 40 E N -0.714 119.497 120.200 0.018 0.000 2.367 40 E HA 0.337 4.695 4.350 0.014 0.000 0.273 40 E C -0.726 175.851 176.600 -0.039 0.000 0.903 40 E CA -1.229 55.168 56.400 -0.005 0.000 0.764 40 E CB 1.281 30.978 29.700 -0.006 0.000 1.252 40 E HN -0.041 nan 8.360 nan 0.000 0.446 41 T N 1.134 115.632 114.554 -0.092 0.000 2.867 41 T HA 0.115 4.473 4.350 0.014 0.000 0.297 41 T C -0.011 174.471 174.700 -0.364 0.000 0.989 41 T CA -0.159 61.765 62.100 -0.293 0.000 1.159 41 T CB 0.185 68.729 68.868 -0.541 0.000 0.928 41 T HN 0.231 nan 8.240 nan 0.000 0.538 42 V N 4.873 124.525 119.914 -0.437 0.000 2.257 42 V HA 0.218 4.346 4.120 0.014 0.000 0.269 42 V C -0.195 175.755 176.094 -0.239 0.000 1.040 42 V CA -1.211 60.867 62.300 -0.369 0.000 0.813 42 V CB -0.180 31.323 31.823 -0.533 0.000 1.065 42 V HN 0.860 nan 8.190 nan 0.000 0.457 43 W N 3.323 124.666 121.300 0.071 0.000 2.193 43 W HA 0.274 4.940 4.660 0.010 0.000 0.338 43 W C 1.622 178.240 176.519 0.165 0.000 1.310 43 W CA -0.295 57.162 57.345 0.188 0.000 1.243 43 W CB 0.414 29.957 29.460 0.139 0.000 1.165 43 W HN 0.444 nan 8.180 nan 0.000 0.566 44 R N 1.822 122.637 120.500 0.524 0.000 2.073 44 R HA 0.029 4.378 4.340 0.014 0.000 0.234 44 R C 0.072 176.440 176.300 0.113 0.000 1.134 44 R CA 1.504 57.803 56.100 0.332 0.000 0.952 44 R CB -0.409 30.153 30.300 0.436 0.000 0.850 44 R HN 0.518 nan 8.270 nan 0.000 0.433 45 L N 0.601 121.751 121.223 -0.122 0.000 2.341 45 L HA 0.288 4.636 4.340 0.014 0.000 0.278 45 L C 1.076 177.716 176.870 -0.383 0.000 1.005 45 L CA -0.550 54.026 54.840 -0.441 0.000 0.818 45 L CB 1.857 43.368 42.059 -0.912 0.000 1.259 45 L HN 0.248 nan 8.230 nan 0.000 0.418 46 E N 2.011 122.083 120.200 -0.213 0.000 2.136 46 E HA -0.266 4.092 4.350 0.014 0.000 0.202 46 E C 1.376 177.840 176.600 -0.227 0.000 1.019 46 E CA 2.161 58.476 56.400 -0.142 0.000 0.819 46 E CB 0.350 29.983 29.700 -0.112 0.000 0.739 46 E HN 0.731 nan 8.360 nan 0.000 0.458 47 E N -0.159 119.864 120.200 -0.294 0.000 2.274 47 E HA -0.172 4.186 4.350 0.014 0.000 0.194 47 E C 1.852 178.436 176.600 -0.027 0.000 0.996 47 E CA 0.622 56.923 56.400 -0.164 0.000 0.840 47 E CB -0.478 29.200 29.700 -0.036 0.000 0.772 47 E HN 0.307 nan 8.360 nan 0.000 0.491 48 F N 2.346 122.206 119.950 -0.151 0.000 2.134 48 F HA 0.040 4.579 4.527 0.020 0.000 0.299 48 F C 2.716 177.942 175.800 -0.958 0.000 1.097 48 F CA 0.933 58.700 58.000 -0.389 0.000 1.264 48 F CB -1.533 37.302 39.000 -0.275 0.000 1.001 48 F HN 0.160 nan 8.300 nan 0.000 0.479 49 G N 0.110 108.232 108.800 -1.130 0.000 2.440 49 G HA2 -0.261 3.707 3.960 0.014 0.000 0.218 49 G HA3 -0.261 3.707 3.960 0.014 0.000 0.218 49 G C 1.876 176.439 174.900 -0.562 0.000 1.154 49 G CA 0.739 45.027 45.100 -1.353 0.000 0.767 49 G HN 0.286 nan 8.290 nan 0.000 0.552 50 R N -1.008 119.254 120.500 -0.397 0.000 2.148 50 R HA 0.075 4.424 4.340 0.014 0.000 0.223 50 R C 2.229 178.297 176.300 -0.388 0.000 1.088 50 R CA 0.787 56.670 56.100 -0.362 0.000 0.985 50 R CB -0.290 29.765 30.300 -0.408 0.000 0.880 50 R HN 0.404 nan 8.270 nan 0.000 0.451 51 F N 0.486 120.282 119.950 -0.258 0.000 2.147 51 F HA 0.176 4.712 4.527 0.016 0.000 0.291 51 F C 1.285 176.956 175.800 -0.216 0.000 1.093 51 F CA 0.436 58.317 58.000 -0.198 0.000 1.263 51 F CB -0.132 38.773 39.000 -0.158 0.000 1.036 51 F HN -0.089 nan 8.300 nan 0.000 0.481 52 A N -0.538 122.194 122.820 -0.147 0.000 2.337 52 A HA 0.691 5.019 4.320 0.014 0.000 0.331 52 A C -0.437 177.072 177.584 -0.125 0.000 1.137 52 A CA -0.272 51.680 52.037 -0.142 0.000 0.807 52 A CB 0.759 19.676 19.000 -0.139 0.000 1.250 52 A HN 0.150 nan 8.150 nan 0.000 0.468 53 S N -0.232 115.530 115.700 0.102 0.000 2.599 53 S HA 0.814 5.292 4.470 0.014 0.000 0.294 53 S C -1.051 173.731 174.600 0.304 0.000 1.094 53 S CA -0.516 57.849 58.200 0.275 0.000 0.931 53 S CB 1.477 64.756 63.200 0.132 0.000 1.093 53 S HN 1.189 nan 8.310 nan 0.000 0.488 54 F N 0.918 120.894 119.950 0.044 0.000 2.745 54 F HA 0.518 5.053 4.527 0.013 0.000 0.343 54 F C -0.574 175.151 175.800 -0.124 0.000 1.196 54 F CA -0.527 57.385 58.000 -0.146 0.000 1.021 54 F CB 1.430 40.104 39.000 -0.542 0.000 1.297 54 F HN 0.720 nan 8.300 nan 0.000 0.486 55 E N 3.883 123.764 120.200 -0.531 0.000 2.257 55 E HA 0.484 4.842 4.350 0.014 0.000 0.278 55 E C 0.473 176.638 176.600 -0.725 0.000 1.049 55 E CA 0.416 56.552 56.400 -0.441 0.000 0.876 55 E CB 1.566 31.099 29.700 -0.278 0.000 1.035 55 E HN 0.686 nan 8.360 nan 0.000 0.419 56 A N 3.936 126.507 122.820 -0.414 0.000 2.178 56 A HA -0.080 4.248 4.320 0.014 0.000 0.211 56 A C 1.565 179.002 177.584 -0.244 0.000 1.157 56 A CA 0.341 52.200 52.037 -0.297 0.000 0.780 56 A CB -0.069 18.892 19.000 -0.064 0.000 0.828 56 A HN 0.637 nan 8.150 nan 0.000 0.476 57 Q N 0.105 119.774 119.800 -0.218 0.000 2.096 57 Q HA -0.156 4.192 4.340 0.014 0.000 0.208 57 Q C 2.041 177.956 176.000 -0.141 0.000 0.993 57 Q CA 2.132 57.848 55.803 -0.145 0.000 0.862 57 Q CB -0.930 27.738 28.738 -0.117 0.000 0.915 57 Q HN 0.596 nan 8.270 nan 0.000 0.416 58 G N -0.303 108.395 108.800 -0.169 0.000 2.443 58 G HA2 -0.100 3.868 3.960 0.014 0.000 0.219 58 G HA3 -0.100 3.868 3.960 0.014 0.000 0.219 58 G C 1.400 176.234 174.900 -0.110 0.000 1.131 58 G CA 0.757 45.800 45.100 -0.096 0.000 0.775 58 G HN 0.453 nan 8.290 nan 0.000 0.547 59 A N 0.421 123.078 122.820 -0.272 0.000 1.930 59 A HA 0.227 4.556 4.320 0.014 0.000 0.215 59 A C 2.251 179.652 177.584 -0.305 0.000 1.176 59 A CA 0.879 52.537 52.037 -0.631 0.000 0.632 59 A CB -0.274 17.889 19.000 -1.396 0.000 0.819 59 A HN 0.242 nan 8.150 nan 0.000 0.445 60 L N -0.203 120.910 121.223 -0.184 0.000 2.079 60 L HA -0.134 4.214 4.340 0.014 0.000 0.210 60 L C 2.853 179.701 176.870 -0.037 0.000 1.081 60 L CA 1.912 56.706 54.840 -0.076 0.000 0.752 60 L CB -1.353 40.673 42.059 -0.056 0.000 0.896 60 L HN 0.422 nan 8.230 nan 0.000 0.433 61 A N -1.117 121.678 122.820 -0.043 0.000 2.016 61 A HA -0.123 4.205 4.320 0.014 0.000 0.217 61 A C 2.124 179.715 177.584 0.012 0.000 1.162 61 A CA 1.146 53.174 52.037 -0.014 0.000 0.662 61 A CB -0.465 18.525 19.000 -0.016 0.000 0.812 61 A HN 0.409 nan 8.150 nan 0.000 0.450 62 N N 0.201 118.920 118.700 0.031 0.000 2.171 62 N HA -0.074 4.674 4.740 0.014 0.000 0.184 62 N C 1.434 177.005 175.510 0.103 0.000 1.021 62 N CA 1.111 54.218 53.050 0.096 0.000 0.854 62 N CB -0.230 38.377 38.487 0.201 0.000 0.994 62 N HN 0.318 nan 8.380 nan 0.000 0.426 63 I N 1.123 121.759 120.570 0.111 0.000 2.226 63 I HA -0.161 4.017 4.170 0.014 0.000 0.245 63 I C 2.192 178.334 176.117 0.042 0.000 1.100 63 I CA 0.702 62.084 61.300 0.136 0.000 1.374 63 I CB -1.627 36.468 38.000 0.159 0.000 1.057 63 I HN 0.043 nan 8.210 nan 0.000 0.413 64 A N 0.458 123.283 122.820 0.009 0.000 1.908 64 A HA -0.176 4.152 4.320 0.014 0.000 0.218 64 A C 2.591 180.129 177.584 -0.077 0.000 1.181 64 A CA 2.139 54.148 52.037 -0.048 0.000 0.627 64 A CB -1.028 17.959 19.000 -0.022 0.000 0.818 64 A HN 0.256 nan 8.150 nan 0.000 0.445 65 V N 0.524 120.421 119.914 -0.028 0.000 2.358 65 V HA -0.226 3.903 4.120 0.014 0.000 0.246 65 V C 2.191 178.260 176.094 -0.042 0.000 1.047 65 V CA 2.144 64.429 62.300 -0.025 0.000 1.035 65 V CB -0.862 30.965 31.823 0.008 0.000 0.658 65 V HN 0.519 nan 8.190 nan 0.000 0.452 66 D N 0.223 120.613 120.400 -0.016 0.000 2.127 66 D HA -0.269 4.379 4.640 0.014 0.000 0.190 66 D C 2.087 178.315 176.300 -0.119 0.000 1.000 66 D CA 1.962 55.961 54.000 -0.002 0.000 0.839 66 D CB -0.339 40.522 40.800 0.101 0.000 0.955 66 D HN 0.427 nan 8.370 nan 0.000 0.446 67 K N 0.696 120.853 120.400 -0.405 0.000 2.034 67 K HA -0.206 4.122 4.320 0.014 0.000 0.214 67 K C 2.089 178.501 176.600 -0.314 0.000 1.051 67 K CA 1.786 57.610 56.287 -0.771 0.000 0.931 67 K CB -0.215 31.626 32.500 -1.099 0.000 0.715 67 K HN 0.071 nan 8.250 nan 0.000 0.446 68 A N 1.379 124.074 122.820 -0.207 0.000 1.940 68 A HA -0.184 4.144 4.320 0.014 0.000 0.219 68 A C 1.773 179.316 177.584 -0.069 0.000 1.176 68 A CA 1.868 53.840 52.037 -0.108 0.000 0.631 68 A CB -0.595 18.358 19.000 -0.079 0.000 0.814 68 A HN 0.438 nan 8.150 nan 0.000 0.446 69 N N -0.605 118.059 118.700 -0.060 0.000 2.331 69 N HA -0.076 4.672 4.740 0.014 0.000 0.180 69 N C 1.471 176.967 175.510 -0.022 0.000 1.019 69 N CA 1.256 54.288 53.050 -0.030 0.000 0.881 69 N CB -0.296 38.184 38.487 -0.011 0.000 0.972 69 N HN 0.510 nan 8.380 nan 0.000 0.435 70 L N 1.021 122.231 121.223 -0.021 0.000 2.209 70 L HA 0.118 4.466 4.340 0.014 0.000 0.207 70 L C 1.645 178.516 176.870 0.002 0.000 1.094 70 L CA 1.440 56.290 54.840 0.017 0.000 0.790 70 L CB -0.221 41.889 42.059 0.084 0.000 0.932 70 L HN 0.008 nan 8.230 nan 0.000 0.447 71 E N -0.226 119.965 120.200 -0.015 0.000 2.152 71 E HA -0.137 4.222 4.350 0.014 0.000 0.192 71 E C 2.201 178.781 176.600 -0.033 0.000 0.983 71 E CA 1.379 57.775 56.400 -0.007 0.000 0.818 71 E CB -0.079 29.617 29.700 -0.006 0.000 0.758 71 E HN 0.557 nan 8.360 nan 0.000 0.467 72 I N 0.342 120.888 120.570 -0.041 0.000 2.233 72 I HA -0.246 3.932 4.170 0.014 0.000 0.243 72 I C 2.410 178.477 176.117 -0.083 0.000 1.093 72 I CA 0.739 62.007 61.300 -0.054 0.000 1.380 72 I CB -0.011 37.966 38.000 -0.039 0.000 1.067 72 I HN 0.137 nan 8.210 nan 0.000 0.413 73 M N 0.358 119.919 119.600 -0.066 0.000 2.117 73 M HA -0.172 4.316 4.480 0.014 0.000 0.262 73 M C 2.301 178.532 176.300 -0.115 0.000 1.065 73 M CA 2.022 57.278 55.300 -0.072 0.000 1.114 73 M CB -0.670 31.906 32.600 -0.040 0.000 1.361 73 M HN 0.132 nan 8.290 nan 0.000 0.408 74 T N 0.154 114.640 114.554 -0.113 0.000 2.624 74 T HA -0.266 4.092 4.350 0.014 0.000 0.268 74 T C 1.833 176.249 174.700 -0.473 0.000 1.041 74 T CA 2.047 64.042 62.100 -0.175 0.000 1.159 74 T CB -0.356 68.473 68.868 -0.065 0.000 0.863 74 T HN 0.439 nan 8.240 nan 0.000 0.434 75 K N 0.670 120.732 120.400 -0.564 0.000 2.057 75 K HA -0.096 4.232 4.320 0.014 0.000 0.207 75 K C 2.579 178.884 176.600 -0.491 0.000 1.049 75 K CA 1.142 56.910 56.287 -0.865 0.000 0.931 75 K CB -0.114 32.162 32.500 -0.374 0.000 0.714 75 K HN 0.138 nan 8.250 nan 0.000 0.440 76 R N 0.612 120.953 120.500 -0.264 0.000 2.083 76 R HA -0.115 4.233 4.340 0.014 0.000 0.237 76 R C 2.074 178.288 176.300 -0.143 0.000 1.137 76 R CA 1.954 57.961 56.100 -0.155 0.000 0.951 76 R CB -0.388 29.852 30.300 -0.100 0.000 0.851 76 R HN 0.322 nan 8.270 nan 0.000 0.434 77 S N 0.286 115.893 115.700 -0.155 0.000 2.641 77 S HA -0.080 4.398 4.470 0.014 0.000 0.239 77 S C 0.123 174.665 174.600 -0.096 0.000 0.972 77 S CA 0.984 59.121 58.200 -0.104 0.000 0.954 77 S CB -0.734 62.415 63.200 -0.084 0.000 0.767 77 S HN 0.558 nan 8.310 nan 0.000 0.539 78 N N 0.151 118.761 118.700 -0.150 0.000 2.735 78 N HA -0.226 4.522 4.740 0.014 0.000 0.248 78 N C -1.020 174.537 175.510 0.080 0.000 1.083 78 N CA 0.707 53.730 53.050 -0.045 0.000 0.703 78 N CB -2.161 36.341 38.487 0.026 0.000 1.005 78 N HN 0.636 nan 8.380 nan 0.000 0.550 79 Y N -3.471 116.827 120.300 -0.002 0.000 3.057 79 Y HA -0.269 4.290 4.550 0.015 0.000 0.192 79 Y C 0.116 176.013 175.900 -0.006 0.000 1.448 79 Y CA 0.771 58.869 58.100 -0.004 0.000 1.065 79 Y CB -2.437 36.019 38.460 -0.007 0.000 1.369 79 Y HN 0.091 nan 8.280 nan 0.000 0.460 80 T N 3.151 117.739 114.554 0.056 0.000 2.749 80 T HA 0.387 4.745 4.350 0.014 0.000 0.295 80 T C -1.316 173.405 174.700 0.036 0.000 0.936 80 T CA -1.087 61.037 62.100 0.039 0.000 1.060 80 T CB 1.101 69.976 68.868 0.012 0.000 0.904 80 T HN 0.168 nan 8.240 nan 0.000 0.500 81 P HA 0.394 nan 4.420 nan 0.000 0.276 81 P C -0.116 177.197 177.300 0.021 0.000 1.252 81 P CA -0.800 62.313 63.100 0.022 0.000 0.802 81 P CB 0.944 32.646 31.700 0.004 0.000 1.035 82 I N 0.386 120.972 120.570 0.026 0.000 2.575 82 I HA 0.061 4.240 4.170 0.014 0.000 0.285 82 I C 0.022 176.167 176.117 0.046 0.000 1.085 82 I CA 0.029 61.353 61.300 0.040 0.000 1.403 82 I CB 0.657 38.693 38.000 0.060 0.000 1.409 82 I HN 0.289 nan 8.210 nan 0.000 0.557 83 T N 6.696 121.279 114.554 0.049 0.000 2.832 83 T HA 0.176 4.534 4.350 0.014 0.000 0.296 83 T C 0.053 174.809 174.700 0.094 0.000 0.968 83 T CA -0.536 61.598 62.100 0.056 0.000 1.107 83 T CB 0.033 68.927 68.868 0.042 0.000 0.916 83 T HN 0.506 nan 8.240 nan 0.000 0.517 84 N N 2.033 120.802 118.700 0.116 0.000 2.492 84 N HA 0.209 4.957 4.740 0.014 0.000 0.260 84 N C -0.795 174.821 175.510 0.176 0.000 1.215 84 N CA 0.008 53.174 53.050 0.193 0.000 0.923 84 N CB 1.042 39.655 38.487 0.209 0.000 1.092 84 N HN 0.280 nan 8.380 nan 0.000 0.448 85 V N 4.403 124.456 119.914 0.232 0.000 2.447 85 V HA 0.284 4.412 4.120 0.014 0.000 0.292 85 V C -2.215 173.908 176.094 0.048 0.000 1.021 85 V CA -1.618 60.757 62.300 0.124 0.000 0.850 85 V CB 2.028 33.898 31.823 0.079 0.000 1.005 85 V HN 0.533 nan 8.190 nan 0.000 0.426 86 P HA 0.336 nan 4.420 nan 0.000 0.272 86 P C -2.764 174.423 177.300 -0.189 0.000 1.223 86 P CA -1.579 61.443 63.100 -0.129 0.000 0.784 86 P CB 0.111 31.790 31.700 -0.036 0.000 0.923 87 P HA 0.322 nan 4.420 nan 0.000 0.286 87 P C -0.607 176.599 177.300 -0.157 0.000 1.261 87 P CA -0.449 62.513 63.100 -0.230 0.000 0.821 87 P CB 0.644 32.026 31.700 -0.529 0.000 1.013 88 E N 0.559 120.701 120.200 -0.096 0.000 2.338 88 E HA 0.333 4.691 4.350 0.014 0.000 0.272 88 E C -0.789 175.737 176.600 -0.123 0.000 1.029 88 E CA -0.323 56.033 56.400 -0.074 0.000 0.872 88 E CB 0.535 30.228 29.700 -0.012 0.000 1.015 88 E HN 0.136 nan 8.360 nan 0.000 0.417 89 V N 3.228 123.090 119.914 -0.087 0.000 2.483 89 V HA 0.384 4.512 4.120 0.014 0.000 0.297 89 V C -0.423 175.678 176.094 0.011 0.000 1.027 89 V CA -0.829 61.411 62.300 -0.100 0.000 0.855 89 V CB 1.985 33.714 31.823 -0.157 0.000 0.995 89 V HN 0.664 nan 8.190 nan 0.000 0.424 90 T N 3.791 118.402 114.554 0.094 0.000 2.824 90 T HA 0.645 5.004 4.350 0.014 0.000 0.282 90 T C -0.417 174.373 174.700 0.150 0.000 0.993 90 T CA -0.504 61.688 62.100 0.154 0.000 0.967 90 T CB 1.953 70.958 68.868 0.228 0.000 0.960 90 T HN 0.360 nan 8.240 nan 0.000 0.441 91 V N 4.373 124.375 119.914 0.147 0.000 2.483 91 V HA 0.697 4.825 4.120 0.014 0.000 0.295 91 V C -0.229 175.953 176.094 0.147 0.000 1.035 91 V CA -0.608 61.785 62.300 0.155 0.000 0.896 91 V CB 1.417 33.352 31.823 0.186 0.000 0.986 91 V HN 0.746 nan 8.190 nan 0.000 0.447 92 L N 2.365 123.635 121.223 0.079 0.000 2.510 92 L HA 0.699 5.047 4.340 0.014 0.000 0.252 92 L C -0.084 176.744 176.870 -0.070 0.000 1.091 92 L CA -0.521 54.345 54.840 0.044 0.000 0.888 92 L CB 3.011 45.127 42.059 0.095 0.000 1.507 92 L HN 0.795 nan 8.230 nan 0.000 0.407 93 T N -3.240 111.302 114.554 -0.021 0.000 2.925 93 T HA 0.253 4.612 4.350 0.014 0.000 0.285 93 T C 0.507 175.233 174.700 0.045 0.000 1.021 93 T CA -0.537 61.550 62.100 -0.021 0.000 1.042 93 T CB 1.484 70.375 68.868 0.039 0.000 1.037 93 T HN 0.545 nan 8.240 nan 0.000 0.481 94 N N 1.272 119.995 118.700 0.038 0.000 2.061 94 N HA -0.101 4.647 4.740 0.014 0.000 0.193 94 N C 0.518 176.047 175.510 0.030 0.000 1.030 94 N CA 1.742 54.813 53.050 0.035 0.000 0.856 94 N CB -0.203 38.283 38.487 -0.001 0.000 1.023 94 N HN 0.907 nan 8.380 nan 0.000 0.424 95 S N -1.918 113.802 115.700 0.033 0.000 2.685 95 S HA 0.557 5.036 4.470 0.014 0.000 0.282 95 S C -3.001 171.646 174.600 0.077 0.000 1.159 95 S CA -1.428 56.797 58.200 0.041 0.000 0.833 95 S CB 1.786 64.996 63.200 0.017 0.000 1.151 95 S HN 0.023 nan 8.310 nan 0.000 0.485 96 P HA 0.158 nan 4.420 nan 0.000 0.265 96 P C -0.115 177.274 177.300 0.149 0.000 1.222 96 P CA -0.087 63.080 63.100 0.110 0.000 0.767 96 P CB -0.060 31.688 31.700 0.080 0.000 0.801 97 V N 4.221 124.276 119.914 0.236 0.000 2.555 97 V HA -0.082 4.046 4.120 0.014 0.000 0.299 97 V C 1.051 177.349 176.094 0.340 0.000 1.012 97 V CA 0.619 63.131 62.300 0.353 0.000 1.180 97 V CB -0.945 31.244 31.823 0.611 0.000 0.887 97 V HN 0.474 nan 8.190 nan 0.000 0.476 98 E N 4.729 125.059 120.200 0.218 0.000 2.133 98 E HA 0.397 4.756 4.350 0.014 0.000 0.274 98 E C -0.246 176.414 176.600 0.099 0.000 0.930 98 E CA -0.801 55.691 56.400 0.154 0.000 0.770 98 E CB 1.956 31.698 29.700 0.070 0.000 1.104 98 E HN 0.593 nan 8.360 nan 0.000 0.403 99 L N 3.424 124.678 121.223 0.052 0.000 2.667 99 L HA -0.111 4.238 4.340 0.014 0.000 0.278 99 L C 1.517 178.358 176.870 -0.048 0.000 1.217 99 L CA 0.685 55.468 54.840 -0.094 0.000 0.935 99 L CB -0.350 41.626 42.059 -0.138 0.000 1.193 99 L HN 0.713 nan 8.230 nan 0.000 0.493 100 R N 0.871 121.342 120.500 -0.048 0.000 3.892 100 R HA -0.152 4.196 4.340 0.014 0.000 0.441 100 R C -0.432 175.843 176.300 -0.043 0.000 1.052 100 R CA 1.094 57.171 56.100 -0.038 0.000 1.190 100 R CB -0.693 29.584 30.300 -0.037 0.000 1.808 100 R HN 0.765 nan 8.270 nan 0.000 0.538 101 E N 0.897 121.066 120.200 -0.052 0.000 2.165 101 E HA 0.318 4.676 4.350 0.014 0.000 0.266 101 E C -2.513 174.005 176.600 -0.137 0.000 0.889 101 E CA -2.216 54.141 56.400 -0.071 0.000 0.756 101 E CB 1.670 31.344 29.700 -0.043 0.000 1.131 101 E HN -0.009 nan 8.360 nan 0.000 0.411 102 P HA -0.121 nan 4.420 nan 0.000 0.261 102 P C -0.695 176.414 177.300 -0.320 0.000 1.165 102 P CA 0.613 63.563 63.100 -0.250 0.000 0.759 102 P CB 0.423 32.022 31.700 -0.168 0.000 0.772 103 N N 1.609 119.965 118.700 -0.572 0.000 2.902 103 N HA 0.552 5.300 4.740 0.014 0.000 0.268 103 N C -1.794 173.383 175.510 -0.555 0.000 1.450 103 N CA -0.555 52.171 53.050 -0.540 0.000 0.819 103 N CB 1.873 40.025 38.487 -0.559 0.000 1.540 103 N HN -0.054 nan 8.380 nan 0.000 0.545 104 V N 1.331 121.098 119.914 -0.245 0.000 2.789 104 V HA 0.529 4.657 4.120 0.014 0.000 0.311 104 V C -0.228 175.905 176.094 0.066 0.000 1.073 104 V CA -0.763 61.502 62.300 -0.058 0.000 0.921 104 V CB 1.961 33.766 31.823 -0.031 0.000 1.009 104 V HN 0.459 nan 8.190 nan 0.000 0.426 105 L N 4.649 125.849 121.223 -0.039 0.000 2.307 105 L HA 0.597 4.945 4.340 0.014 0.000 0.282 105 L C -0.706 176.144 176.870 -0.033 0.000 1.051 105 L CA -0.310 54.370 54.840 -0.266 0.000 0.804 105 L CB 1.478 43.056 42.059 -0.801 0.000 1.197 105 L HN 0.491 nan 8.230 nan 0.000 0.431 106 I N 2.505 123.142 120.570 0.112 0.000 2.406 106 I HA 0.214 4.392 4.170 0.014 0.000 0.290 106 I C -0.495 175.796 176.117 0.292 0.000 0.999 106 I CA -0.344 61.086 61.300 0.216 0.000 1.124 106 I CB 1.938 40.066 38.000 0.213 0.000 1.289 106 I HN 0.526 nan 8.210 nan 0.000 0.441 107 c N 7.591 126.370 118.600 0.298 0.000 2.206 107 c HA 0.386 4.964 4.570 0.014 0.000 0.324 107 c C -0.090 174.017 174.090 0.028 0.000 1.120 107 c CA -0.674 55.704 56.329 0.081 0.000 1.546 107 c CB -1.042 41.297 42.510 -0.285 0.000 2.023 107 c HN 0.608 nan 8.230 nan 0.000 0.448 108 F N 7.504 127.392 119.950 -0.103 0.000 2.438 108 F HA 0.570 5.103 4.527 0.011 0.000 0.360 108 F C -0.061 175.606 175.800 -0.222 0.000 1.118 108 F CA -0.717 57.140 58.000 -0.239 0.000 1.164 108 F CB 0.254 39.176 39.000 -0.129 0.000 1.131 108 F HN 0.463 nan 8.300 nan 0.000 0.527 109 I N 5.855 125.993 120.570 -0.720 0.000 2.354 109 I HA 0.346 4.524 4.170 0.014 0.000 0.292 109 I C -0.736 175.037 176.117 -0.572 0.000 0.989 109 I CA -0.538 60.430 61.300 -0.553 0.000 1.188 109 I CB 1.470 39.224 38.000 -0.411 0.000 1.342 109 I HN 0.454 nan 8.210 nan 0.000 0.457 110 D N 4.859 125.034 120.400 -0.374 0.000 2.596 110 D HA 0.332 4.981 4.640 0.014 0.000 0.234 110 D C -0.925 175.377 176.300 0.003 0.000 1.181 110 D CA -0.683 53.107 54.000 -0.350 0.000 0.856 110 D CB 1.586 42.023 40.800 -0.605 0.000 1.498 110 D HN 0.417 nan 8.370 nan 0.000 0.446 111 K N 1.070 121.413 120.400 -0.094 0.000 3.257 111 K HA -0.188 4.141 4.320 0.014 0.000 0.270 111 K C -0.889 175.705 176.600 -0.010 0.000 0.984 111 K CA 0.753 56.990 56.287 -0.083 0.000 0.739 111 K CB -1.833 30.641 32.500 -0.042 0.000 1.351 111 K HN 0.374 nan 8.250 nan 0.000 0.463 112 F N -2.969 116.902 119.950 -0.131 0.000 2.599 112 F HA 0.752 5.289 4.527 0.017 0.000 0.311 112 F C -0.067 175.750 175.800 0.030 0.000 1.076 112 F CA -0.936 56.972 58.000 -0.153 0.000 0.937 112 F CB 2.175 40.941 39.000 -0.390 0.000 1.282 112 F HN -0.141 nan 8.300 nan 0.000 0.460 113 T N 0.732 115.415 114.554 0.216 0.000 2.858 113 T HA 0.665 5.023 4.350 0.014 0.000 0.285 113 T C -3.054 171.901 174.700 0.425 0.000 1.052 113 T CA -2.032 60.232 62.100 0.273 0.000 1.009 113 T CB 1.418 70.358 68.868 0.120 0.000 1.241 113 T HN 0.610 nan 8.240 nan 0.000 0.542 114 P HA -0.121 nan 4.420 nan 0.000 0.246 114 P C -2.630 174.630 177.300 -0.068 0.000 1.053 114 P CA -0.134 63.028 63.100 0.103 0.000 0.754 114 P CB -0.242 31.601 31.700 0.238 0.000 0.614 115 P HA 0.057 nan 4.420 nan 0.000 0.231 115 P C -0.537 175.989 177.300 -1.290 0.000 1.756 115 P CA 0.560 62.795 63.100 -1.443 0.000 0.990 115 P CB 0.175 30.206 31.700 -2.781 0.000 1.973 116 V N 2.294 121.880 119.914 -0.546 0.000 2.569 116 V HA 0.380 4.508 4.120 0.014 0.000 0.301 116 V C 0.083 175.963 176.094 -0.355 0.000 1.044 116 V CA -0.785 61.262 62.300 -0.421 0.000 0.874 116 V CB 2.600 34.080 31.823 -0.571 0.000 1.002 116 V HN 0.185 nan 8.190 nan 0.000 0.424 117 V N 1.565 121.429 119.914 -0.084 0.000 2.971 117 V HA 0.697 4.825 4.120 0.014 0.000 0.309 117 V C -0.751 175.228 176.094 -0.190 0.000 1.130 117 V CA -0.803 61.368 62.300 -0.214 0.000 0.964 117 V CB 2.372 34.045 31.823 -0.250 0.000 1.029 117 V HN 0.713 nan 8.190 nan 0.000 0.427 118 N N 1.660 120.209 118.700 -0.251 0.000 2.417 118 N HA 0.650 5.398 4.740 0.014 0.000 0.274 118 N C -1.555 173.791 175.510 -0.273 0.000 0.987 118 N CA -0.100 52.829 53.050 -0.202 0.000 0.912 118 N CB 1.955 40.346 38.487 -0.160 0.000 1.177 118 N HN 0.683 nan 8.380 nan 0.000 0.490 119 V N 2.574 122.296 119.914 -0.320 0.000 2.525 119 V HA 0.455 4.583 4.120 0.014 0.000 0.299 119 V C -0.238 175.623 176.094 -0.388 0.000 1.034 119 V CA -0.663 61.335 62.300 -0.503 0.000 0.863 119 V CB 1.701 32.930 31.823 -0.990 0.000 0.999 119 V HN 0.765 nan 8.190 nan 0.000 0.423 120 T N 0.304 114.648 114.554 -0.351 0.000 2.861 120 T HA 0.617 4.975 4.350 0.014 0.000 0.287 120 T C -1.035 173.528 174.700 -0.228 0.000 1.003 120 T CA -0.614 61.374 62.100 -0.186 0.000 0.977 120 T CB 1.206 70.031 68.868 -0.073 0.000 0.996 120 T HN 0.438 nan 8.240 nan 0.000 0.448 121 W N 2.161 123.466 121.300 0.009 0.000 2.315 121 W HA 0.640 5.308 4.660 0.013 0.000 0.316 121 W C -0.271 176.296 176.519 0.080 0.000 1.211 121 W CA -0.960 56.413 57.345 0.047 0.000 1.201 121 W CB 0.930 30.426 29.460 0.061 0.000 1.184 121 W HN 0.449 nan 8.180 nan 0.000 0.544 122 L N 3.729 125.174 121.223 0.370 0.000 2.365 122 L HA 0.587 4.935 4.340 0.014 0.000 0.273 122 L C -0.133 176.897 176.870 0.266 0.000 1.000 122 L CA -1.260 53.727 54.840 0.245 0.000 0.819 122 L CB 2.101 44.245 42.059 0.141 0.000 1.284 122 L HN 0.361 nan 8.230 nan 0.000 0.418 123 R N 3.533 124.106 120.500 0.122 0.000 2.422 123 R HA 0.296 4.644 4.340 0.014 0.000 0.307 123 R C -0.191 176.047 176.300 -0.103 0.000 1.004 123 R CA -0.279 55.756 56.100 -0.108 0.000 0.882 123 R CB 0.552 30.805 30.300 -0.078 0.000 1.164 123 R HN 0.783 nan 8.270 nan 0.000 0.489 124 N N 2.549 121.172 118.700 -0.129 0.000 2.857 124 N HA -0.245 4.503 4.740 0.014 0.000 0.242 124 N C 0.608 176.112 175.510 -0.009 0.000 0.983 124 N CA 1.990 55.001 53.050 -0.065 0.000 0.934 124 N CB -0.811 37.632 38.487 -0.073 0.000 1.115 124 N HN 0.935 nan 8.380 nan 0.000 0.593 125 G N -0.916 107.892 108.800 0.013 0.000 3.709 125 G HA2 -0.166 3.802 3.960 0.014 0.000 0.196 125 G HA3 -0.166 3.802 3.960 0.014 0.000 0.196 125 G C -0.246 174.676 174.900 0.038 0.000 1.177 125 G CA 0.041 45.158 45.100 0.028 0.000 0.906 125 G HN 0.307 nan 8.290 nan 0.000 0.416 126 K N 2.348 122.769 120.400 0.034 0.000 2.326 126 K HA 0.443 4.771 4.320 0.014 0.000 0.275 126 K C -2.470 174.176 176.600 0.077 0.000 1.018 126 K CA -1.082 55.233 56.287 0.047 0.000 0.962 126 K CB 1.183 33.706 32.500 0.039 0.000 0.953 126 K HN 0.099 nan 8.250 nan 0.000 0.475 127 P HA 0.056 nan 4.420 nan 0.000 0.274 127 P C -0.974 176.399 177.300 0.122 0.000 1.504 127 P CA -0.504 62.663 63.100 0.111 0.000 1.011 127 P CB 0.407 32.155 31.700 0.080 0.000 1.366 128 V N 1.344 121.351 119.914 0.155 0.000 2.370 128 V HA 0.759 4.887 4.120 0.014 0.000 0.283 128 V C 0.251 176.443 176.094 0.163 0.000 1.023 128 V CA -0.518 61.865 62.300 0.138 0.000 0.857 128 V CB 1.266 33.161 31.823 0.120 0.000 0.985 128 V HN 0.501 nan 8.190 nan 0.000 0.443 129 T N 0.591 115.227 114.554 0.135 0.000 3.410 129 T HA 0.525 4.883 4.350 0.014 0.000 0.328 129 T C 0.029 174.787 174.700 0.098 0.000 1.567 129 T CA 0.115 62.301 62.100 0.143 0.000 1.626 129 T CB 0.009 68.982 68.868 0.175 0.000 0.939 129 T HN 1.139 nan 8.240 nan 0.000 0.656 130 T N -1.669 112.928 114.554 0.071 0.000 2.885 130 T HA 0.681 5.040 4.350 0.014 0.000 0.285 130 T C 1.357 176.073 174.700 0.027 0.000 1.019 130 T CA -0.075 62.054 62.100 0.049 0.000 1.010 130 T CB 1.282 70.175 68.868 0.042 0.000 1.022 130 T HN 1.306 nan 8.240 nan 0.000 0.466 131 G N 0.988 109.802 108.800 0.022 0.000 2.257 131 G HA2 -0.306 3.662 3.960 0.014 0.000 0.267 131 G HA3 -0.306 3.662 3.960 0.014 0.000 0.267 131 G C 0.380 175.287 174.900 0.011 0.000 0.984 131 G CA 0.362 45.463 45.100 0.003 0.000 0.626 131 G HN 1.991 nan 8.290 nan 0.000 0.540 132 V N -0.358 119.580 119.914 0.040 0.000 2.928 132 V HA 0.561 4.689 4.120 0.014 0.000 0.307 132 V C 0.502 176.671 176.094 0.125 0.000 1.105 132 V CA 0.508 62.869 62.300 0.102 0.000 1.223 132 V CB 1.281 33.223 31.823 0.199 0.000 0.930 132 V HN 2.014 nan 8.190 nan 0.000 0.499 133 S N 2.432 118.246 115.700 0.189 0.000 2.570 133 S HA 0.781 5.259 4.470 0.014 0.000 0.270 133 S C -0.890 173.827 174.600 0.195 0.000 1.149 133 S CA -0.174 58.123 58.200 0.162 0.000 0.837 133 S CB 2.396 65.654 63.200 0.098 0.000 1.124 133 S HN 1.322 nan 8.310 nan 0.000 0.465 134 E N 0.173 120.417 120.200 0.072 0.000 2.433 134 E HA 0.768 5.127 4.350 0.014 0.000 0.264 134 E C -1.046 175.573 176.600 0.031 0.000 0.960 134 E CA -1.073 55.258 56.400 -0.115 0.000 0.866 134 E CB 1.377 30.740 29.700 -0.561 0.000 1.615 134 E HN 0.834 nan 8.360 nan 0.000 0.442 135 T N -2.142 112.386 114.554 -0.044 0.000 2.887 135 T HA 0.589 4.947 4.350 0.014 0.000 0.292 135 T C 0.442 175.061 174.700 -0.136 0.000 1.087 135 T CA -0.354 61.765 62.100 0.032 0.000 1.009 135 T CB 1.105 70.097 68.868 0.206 0.000 1.203 135 T HN 0.806 nan 8.240 nan 0.000 0.518 136 V N -1.061 118.769 119.914 -0.140 0.000 3.546 136 V HA 0.593 4.721 4.120 0.014 0.000 0.296 136 V C -0.094 175.923 176.094 -0.127 0.000 1.082 136 V CA -0.985 61.191 62.300 -0.206 0.000 1.086 136 V CB -0.485 31.207 31.823 -0.218 0.000 1.174 136 V HN 0.740 nan 8.190 nan 0.000 0.464 137 F N 1.660 121.653 119.950 0.071 0.000 2.472 137 F HA 0.537 5.071 4.527 0.012 0.000 0.364 137 F C 0.422 176.329 175.800 0.179 0.000 1.090 137 F CA -0.151 57.894 58.000 0.074 0.000 1.188 137 F CB 0.260 39.167 39.000 -0.155 0.000 1.105 137 F HN 0.304 nan 8.300 nan 0.000 0.536 138 L N 5.983 127.402 121.223 0.326 0.000 2.357 138 L HA 0.493 4.841 4.340 0.014 0.000 0.273 138 L C -2.105 174.911 176.870 0.243 0.000 1.080 138 L CA -2.214 52.785 54.840 0.265 0.000 0.803 138 L CB 0.851 43.056 42.059 0.243 0.000 1.174 138 L HN 0.338 nan 8.230 nan 0.000 0.443 139 P HA 0.353 nan 4.420 nan 0.000 0.276 139 P C -1.157 176.097 177.300 -0.078 0.000 1.252 139 P CA -0.484 62.606 63.100 -0.017 0.000 0.802 139 P CB 1.167 32.858 31.700 -0.014 0.000 1.035 140 R N -0.433 119.962 120.500 -0.175 0.000 2.799 140 R HA 0.226 4.574 4.340 0.014 0.000 0.270 140 R C 0.846 177.022 176.300 -0.208 0.000 1.010 140 R CA -0.632 55.372 56.100 -0.160 0.000 0.916 140 R CB 0.601 30.790 30.300 -0.185 0.000 1.228 140 R HN 0.271 nan 8.270 nan 0.000 0.469 141 E N 1.034 121.111 120.200 -0.205 0.000 2.204 141 E HA -0.175 4.183 4.350 0.014 0.000 0.195 141 E C 0.626 176.911 176.600 -0.525 0.000 0.990 141 E CA 1.941 58.174 56.400 -0.278 0.000 0.821 141 E CB 0.054 29.646 29.700 -0.180 0.000 0.750 141 E HN 0.588 nan 8.360 nan 0.000 0.477 142 D N -2.179 117.961 120.400 -0.434 0.000 2.340 142 D HA -0.082 4.566 4.640 0.014 0.000 0.220 142 D C 0.024 176.048 176.300 -0.461 0.000 1.039 142 D CA 0.392 54.127 54.000 -0.442 0.000 0.866 142 D CB -0.023 40.635 40.800 -0.236 0.000 0.913 142 D HN 0.191 nan 8.370 nan 0.000 0.523 143 H N -1.652 117.265 119.070 -0.256 0.000 3.433 143 H HA -0.130 4.431 4.556 0.008 0.000 0.197 143 H C 0.177 175.153 175.328 -0.587 0.000 1.059 143 H CA 0.562 56.387 56.048 -0.372 0.000 1.185 143 H CB -2.113 27.495 29.762 -0.258 0.000 1.106 143 H HN 0.280 nan 8.280 nan 0.000 0.329 144 L N -0.476 120.485 121.223 -0.437 0.000 2.540 144 L HA 0.437 4.785 4.340 0.014 0.000 0.215 144 L C 0.777 177.129 176.870 -0.864 0.000 1.204 144 L CA -0.207 54.302 54.840 -0.551 0.000 0.841 144 L CB 0.248 42.120 42.059 -0.311 0.000 1.420 144 L HN -0.131 nan 8.230 nan 0.000 0.519 145 F N -1.257 118.299 119.950 -0.657 0.000 2.593 145 F HA 0.589 5.126 4.527 0.017 0.000 0.320 145 F C -0.086 175.290 175.800 -0.707 0.000 1.060 145 F CA -0.765 56.831 58.000 -0.674 0.000 0.940 145 F CB 1.700 40.245 39.000 -0.757 0.000 1.268 145 F HN 0.148 nan 8.300 nan 0.000 0.475 146 R N 1.100 121.529 120.500 -0.118 0.000 2.778 146 R HA 0.687 5.035 4.340 0.014 0.000 0.277 146 R C -1.140 175.162 176.300 0.003 0.000 0.977 146 R CA -1.034 54.983 56.100 -0.138 0.000 0.950 146 R CB 2.337 32.600 30.300 -0.062 0.000 1.165 146 R HN 0.606 nan 8.270 nan 0.000 0.474 147 K N 1.457 121.776 120.400 -0.136 0.000 2.533 147 K HA 0.496 4.824 4.320 0.014 0.000 0.272 147 K C -1.658 174.736 176.600 -0.343 0.000 0.985 147 K CA -0.628 55.590 56.287 -0.114 0.000 0.876 147 K CB 1.407 33.863 32.500 -0.072 0.000 1.452 147 K HN 0.340 nan 8.250 nan 0.000 0.439 148 F N 0.982 120.904 119.950 -0.047 0.000 2.547 148 F HA 0.386 4.920 4.527 0.011 0.000 0.316 148 F C -0.646 174.968 175.800 -0.310 0.000 1.121 148 F CA -0.553 57.364 58.000 -0.139 0.000 0.911 148 F CB 1.956 40.874 39.000 -0.137 0.000 1.179 148 F HN 0.512 nan 8.300 nan 0.000 0.443 149 H N 1.673 120.625 119.070 -0.196 0.000 2.589 149 H HA 0.541 5.105 4.556 0.013 0.000 0.351 149 H C -1.462 173.895 175.328 0.048 0.000 1.074 149 H CA -0.778 55.242 56.048 -0.047 0.000 1.203 149 H CB 1.501 31.234 29.762 -0.049 0.000 1.558 149 H HN 0.433 nan 8.280 nan 0.000 0.522 150 Y N 1.958 122.556 120.300 0.496 0.000 2.509 150 Y HA 0.510 5.067 4.550 0.013 0.000 0.341 150 Y C -0.947 174.917 175.900 -0.060 0.000 1.038 150 Y CA -1.160 57.085 58.100 0.241 0.000 1.089 150 Y CB 1.845 40.357 38.460 0.087 0.000 1.241 150 Y HN 0.409 nan 8.280 nan 0.000 0.468 151 L N 4.934 125.945 121.223 -0.353 0.000 2.528 151 L HA 0.647 4.996 4.340 0.014 0.000 0.267 151 L C -3.144 173.534 176.870 -0.319 0.000 0.961 151 L CA -2.229 52.220 54.840 -0.650 0.000 0.866 151 L CB 1.915 42.994 42.059 -1.633 0.000 1.248 151 L HN 0.252 nan 8.230 nan 0.000 0.404 152 P HA 0.513 nan 4.420 nan 0.000 0.278 152 P C -1.474 175.826 177.300 -0.001 0.000 1.238 152 P CA 0.094 63.139 63.100 -0.093 0.000 0.794 152 P CB 0.622 32.263 31.700 -0.098 0.000 0.955 153 F N -0.237 119.593 119.950 -0.200 0.000 2.668 153 F HA 0.539 5.074 4.527 0.013 0.000 0.309 153 F C -1.968 173.808 175.800 -0.040 0.000 1.117 153 F CA -1.544 56.384 58.000 -0.119 0.000 0.951 153 F CB 0.823 39.706 39.000 -0.195 0.000 1.323 153 F HN 0.009 nan 8.300 nan 0.000 0.451 154 L N 3.397 124.669 121.223 0.082 0.000 2.281 154 L HA 0.448 4.796 4.340 0.014 0.000 0.285 154 L C -2.299 174.710 176.870 0.231 0.000 1.074 154 L CA -1.848 53.002 54.840 0.016 0.000 0.817 154 L CB 1.412 43.497 42.059 0.042 0.000 1.168 154 L HN 0.431 nan 8.230 nan 0.000 0.434 155 P HA 0.010 nan 4.420 nan 0.000 0.264 155 P C -0.789 176.622 177.300 0.186 0.000 1.236 155 P CA 0.076 63.403 63.100 0.377 0.000 0.811 155 P CB 0.575 32.412 31.700 0.228 0.000 0.840 156 S N 1.698 117.533 115.700 0.224 0.000 2.509 156 S HA 0.277 4.755 4.470 0.014 0.000 0.297 156 S C 1.437 176.032 174.600 -0.008 0.000 1.118 156 S CA -0.213 58.026 58.200 0.065 0.000 1.074 156 S CB 1.322 64.566 63.200 0.074 0.000 1.038 156 S HN 0.354 nan 8.310 nan 0.000 0.498 157 T N 2.485 116.977 114.554 -0.104 0.000 2.708 157 T HA -0.124 4.234 4.350 0.014 0.000 0.266 157 T C 1.345 176.020 174.700 -0.041 0.000 1.037 157 T CA 2.187 64.199 62.100 -0.146 0.000 1.146 157 T CB -0.662 68.118 68.868 -0.147 0.000 0.865 157 T HN 0.762 nan 8.240 nan 0.000 0.435 158 E N 1.179 121.363 120.200 -0.027 0.000 2.110 158 E HA 0.007 4.365 4.350 0.014 0.000 0.193 158 E C 0.516 177.098 176.600 -0.031 0.000 0.988 158 E CA 0.689 57.077 56.400 -0.020 0.000 0.804 158 E CB -0.248 29.439 29.700 -0.021 0.000 0.745 158 E HN 0.559 nan 8.360 nan 0.000 0.458 159 D N -0.252 120.129 120.400 -0.033 0.000 2.488 159 D HA 0.044 4.692 4.640 0.014 0.000 0.238 159 D C -0.693 175.533 176.300 -0.124 0.000 1.138 159 D CA 0.272 54.206 54.000 -0.110 0.000 0.873 159 D CB 0.973 41.702 40.800 -0.118 0.000 1.183 159 D HN -0.215 nan 8.370 nan 0.000 0.458 160 V N 3.138 122.921 119.914 -0.218 0.000 2.604 160 V HA 0.344 4.472 4.120 0.014 0.000 0.305 160 V C -0.810 175.148 176.094 -0.226 0.000 1.043 160 V CA -0.778 61.425 62.300 -0.161 0.000 0.888 160 V CB 1.268 33.028 31.823 -0.104 0.000 0.995 160 V HN 0.370 nan 8.190 nan 0.000 0.429 161 Y N 1.421 121.770 120.300 0.082 0.000 2.446 161 Y HA 0.629 5.187 4.550 0.014 0.000 0.345 161 Y C -0.122 175.880 175.900 0.171 0.000 0.984 161 Y CA -0.885 57.302 58.100 0.144 0.000 1.058 161 Y CB 1.973 40.514 38.460 0.136 0.000 1.220 161 Y HN 0.541 nan 8.280 nan 0.000 0.455 162 D N 1.264 121.895 120.400 0.384 0.000 2.649 162 D HA 0.224 4.872 4.640 0.014 0.000 0.249 162 D C -1.297 175.109 176.300 0.178 0.000 1.112 162 D CA -0.275 53.881 54.000 0.259 0.000 0.850 162 D CB 2.323 43.231 40.800 0.179 0.000 1.399 162 D HN 0.512 nan 8.370 nan 0.000 0.503 163 c N 3.369 121.960 118.600 -0.014 0.000 2.285 163 c HA 0.463 5.041 4.570 0.014 0.000 0.335 163 c C 0.232 174.167 174.090 -0.259 0.000 1.267 163 c CA -0.540 55.556 56.329 -0.389 0.000 1.762 163 c CB -0.465 41.698 42.510 -0.579 0.000 2.365 163 c HN 0.473 nan 8.230 nan 0.000 0.527 164 R N 5.123 125.449 120.500 -0.289 0.000 2.310 164 R HA 0.655 5.003 4.340 0.014 0.000 0.324 164 R C -1.556 174.579 176.300 -0.276 0.000 0.955 164 R CA -0.313 55.664 56.100 -0.206 0.000 0.830 164 R CB 1.105 31.331 30.300 -0.124 0.000 1.154 164 R HN 0.650 nan 8.270 nan 0.000 0.458 165 V N 4.157 123.915 119.914 -0.260 0.000 2.417 165 V HA 0.333 4.461 4.120 0.014 0.000 0.291 165 V C -0.315 175.641 176.094 -0.229 0.000 1.024 165 V CA -0.767 61.353 62.300 -0.300 0.000 0.861 165 V CB 1.764 33.374 31.823 -0.355 0.000 0.985 165 V HN 0.783 nan 8.190 nan 0.000 0.436 166 E N 3.359 123.419 120.200 -0.233 0.000 2.191 166 E HA 0.611 4.969 4.350 0.014 0.000 0.274 166 E C -0.912 175.548 176.600 -0.233 0.000 0.948 166 E CA -0.534 55.750 56.400 -0.194 0.000 0.802 166 E CB 1.516 31.111 29.700 -0.176 0.000 1.137 166 E HN 0.710 nan 8.360 nan 0.000 0.397 167 H N 2.383 121.259 119.070 -0.323 0.000 3.121 167 H HA 0.013 4.578 4.556 0.014 0.000 0.337 167 H C -0.360 174.857 175.328 -0.185 0.000 1.198 167 H CA -0.596 55.212 56.048 -0.401 0.000 1.274 167 H CB 0.635 30.179 29.762 -0.363 0.000 1.954 167 H HN 0.707 nan 8.280 nan 0.000 0.531 168 W N 2.514 123.578 121.300 -0.394 0.000 2.421 168 W HA -0.041 4.627 4.660 0.013 0.000 0.270 168 W C 1.831 178.345 176.519 -0.010 0.000 1.233 168 W CA 1.374 58.610 57.345 -0.181 0.000 1.226 168 W CB -0.988 28.330 29.460 -0.237 0.000 1.121 168 W HN 0.740 nan 8.180 nan 0.000 0.579 169 G N 0.122 109.136 108.800 0.357 0.000 2.551 169 G HA2 0.056 4.024 3.960 0.014 0.000 0.216 169 G HA3 0.056 4.024 3.960 0.014 0.000 0.216 169 G C 0.720 175.713 174.900 0.155 0.000 1.137 169 G CA -0.167 45.093 45.100 0.265 0.000 0.798 169 G HN -0.019 nan 8.290 nan 0.000 0.536 170 L N 0.725 122.033 121.223 0.141 0.000 2.453 170 L HA 0.260 4.608 4.340 0.014 0.000 0.261 170 L C 0.799 177.698 176.870 0.049 0.000 1.179 170 L CA -0.874 54.000 54.840 0.057 0.000 0.813 170 L CB 0.909 42.978 42.059 0.017 0.000 1.110 170 L HN -0.001 nan 8.230 nan 0.000 0.466 171 D N 0.213 120.628 120.400 0.024 0.000 2.191 171 D HA -0.040 4.608 4.640 0.014 0.000 0.221 171 D C 0.490 176.798 176.300 0.014 0.000 1.006 171 D CA 0.681 54.693 54.000 0.020 0.000 0.910 171 D CB 0.012 40.818 40.800 0.010 0.000 1.031 171 D HN 0.632 nan 8.370 nan 0.000 0.447 172 E N 1.565 121.766 120.200 0.000 0.000 2.232 172 E HA 0.321 4.679 4.350 0.014 0.000 0.265 172 E C -2.488 174.099 176.600 -0.021 0.000 1.001 172 E CA -1.910 54.485 56.400 -0.007 0.000 0.870 172 E CB 1.368 31.062 29.700 -0.010 0.000 1.175 172 E HN -0.145 nan 8.360 nan 0.000 0.407 173 P HA -0.043 nan 4.420 nan 0.000 0.261 173 P C -0.294 176.969 177.300 -0.061 0.000 1.183 173 P CA -0.175 62.891 63.100 -0.058 0.000 0.761 173 P CB 0.197 31.860 31.700 -0.063 0.000 0.785 174 L N 5.098 126.274 121.223 -0.079 0.000 2.410 174 L HA 0.184 4.532 4.340 0.014 0.000 0.273 174 L C -0.712 176.109 176.870 -0.083 0.000 1.152 174 L CA 0.135 54.929 54.840 -0.077 0.000 0.855 174 L CB -0.426 41.578 42.059 -0.091 0.000 1.129 174 L HN 0.257 nan 8.230 nan 0.000 0.463 175 L N 5.470 126.663 121.223 -0.051 0.000 2.316 175 L HA 0.465 4.813 4.340 0.014 0.000 0.280 175 L C -0.454 176.423 176.870 0.011 0.000 1.006 175 L CA -0.561 54.262 54.840 -0.028 0.000 0.836 175 L CB 1.309 43.364 42.059 -0.006 0.000 1.221 175 L HN 0.575 nan 8.230 nan 0.000 0.418 176 K N 1.839 122.251 120.400 0.019 0.000 2.235 176 K HA 0.367 4.696 4.320 0.014 0.000 0.266 176 K C -0.832 175.885 176.600 0.194 0.000 0.980 176 K CA -0.551 55.785 56.287 0.081 0.000 0.849 176 K CB 0.620 33.141 32.500 0.035 0.000 1.098 176 K HN 0.296 nan 8.250 nan 0.000 0.445 177 H N 2.151 121.284 119.070 0.105 0.000 2.548 177 H HA 0.418 4.982 4.556 0.013 0.000 0.331 177 H C -1.503 173.980 175.328 0.258 0.000 1.093 177 H CA -0.004 56.130 56.048 0.144 0.000 1.367 177 H CB 0.508 30.316 29.762 0.075 0.000 1.455 177 H HN 0.623 nan 8.280 nan 0.000 0.519 178 W N 5.513 126.736 121.300 -0.129 0.000 3.211 178 W HA 0.326 4.994 4.660 0.014 0.000 0.335 178 W C -1.504 174.927 176.519 -0.146 0.000 1.113 178 W CA -0.585 56.714 57.345 -0.077 0.000 1.235 178 W CB 1.057 30.541 29.460 0.040 0.000 1.365 178 W HN 0.745 nan 8.180 nan 0.000 0.476 179 E N 4.438 124.101 120.200 -0.894 0.000 2.393 179 E HA 0.428 4.787 4.350 0.014 0.000 0.273 179 E C -1.663 174.249 176.600 -1.146 0.000 0.918 179 E CA -1.170 54.741 56.400 -0.815 0.000 0.773 179 E CB 1.766 31.221 29.700 -0.409 0.000 1.275 179 E HN 0.302 nan 8.360 nan 0.000 0.451 180 F N 3.070 122.539 119.950 -0.802 0.000 2.518 180 F HA 0.126 4.661 4.527 0.014 0.000 0.375 180 F C -0.261 175.353 175.800 -0.311 0.000 1.097 180 F CA 0.086 57.797 58.000 -0.482 0.000 1.108 180 F CB -0.180 38.732 39.000 -0.146 0.000 1.078 180 F HN 0.480 nan 8.300 nan 0.000 0.564 181 D N 0.000 119.974 120.400 -0.711 0.000 6.856 181 D HA 0.000 4.648 4.640 0.014 0.000 0.175 181 D CA 0.000 53.721 54.000 -0.465 0.000 0.868 181 D CB 0.000 40.574 40.800 -0.377 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683