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 1qn6_1_A DATA FIRST_RESID 15 DATA SEQUENCE SKHPSGIVPT LQNIVSTVNL DCKLDLKAIA LQARNAEYNP KRFAAVIMRI DATA SEQUENCE REPKTTALIF ASGKMVCTGA KSEDFSKMAA RKYARIVQKL GFPAKFKDFK DATA SEQUENCE IQNIVGSCDV KFPIRLEGLA YSHAAFSSYE PELFPGLIYR MKVPKIVLLI DATA SEQUENCE FVSGKIVITG AKMRDETYKA FENIYPVLSE FRKI 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.559 174.600 -0.069 0.000 1.055 15 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 15 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 16 K N 1.016 121.341 120.400 -0.126 0.000 2.370 16 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 16 K C -0.410 175.874 176.600 -0.527 0.000 1.070 16 K CA 0.280 56.385 56.287 -0.303 0.000 0.998 16 K CB 0.357 32.632 32.500 -0.376 0.000 0.911 16 K HN 0.302 nan 8.250 nan 0.000 0.533 17 H N 0.438 119.474 119.070 -0.057 0.000 2.380 17 H HA 0.202 4.758 4.556 -0.000 0.000 0.231 17 H C -2.347 172.942 175.328 -0.064 0.000 1.415 17 H CA -1.713 54.294 56.048 -0.068 0.000 1.433 17 H CB 1.564 31.250 29.762 -0.126 0.000 1.544 17 H HN 0.083 nan 8.280 nan 0.000 0.503 18 P HA -0.180 nan 4.420 nan 0.000 0.220 18 P C 1.760 179.022 177.300 -0.064 0.000 1.144 18 P CA 1.417 64.505 63.100 -0.020 0.000 0.800 18 P CB 0.344 32.031 31.700 -0.022 0.000 0.772 19 S N -2.204 113.414 115.700 -0.137 0.000 2.481 19 S HA 0.108 4.577 4.470 -0.000 0.000 0.231 19 S C 1.872 176.336 174.600 -0.227 0.000 0.996 19 S CA 0.787 58.749 58.200 -0.398 0.000 0.942 19 S CB -1.269 61.490 63.200 -0.734 0.000 0.768 19 S HN 0.291 nan 8.310 nan 0.000 0.520 20 G N 0.825 109.578 108.800 -0.078 0.000 2.179 20 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.260 20 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.260 20 G C 0.011 174.868 174.900 -0.072 0.000 0.977 20 G CA 0.405 45.474 45.100 -0.052 0.000 0.641 20 G HN 0.600 nan 8.290 nan 0.000 0.533 21 I N 0.788 121.321 120.570 -0.063 0.000 2.441 21 I HA 0.550 4.719 4.170 -0.000 0.000 0.295 21 I C -0.027 175.940 176.117 -0.249 0.000 0.994 21 I CA -1.253 59.985 61.300 -0.105 0.000 1.144 21 I CB 2.195 40.197 38.000 0.003 0.000 1.314 21 I HN -0.113 nan 8.210 nan 0.000 0.445 22 V N 6.665 126.342 119.914 -0.396 0.000 2.378 22 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 22 V C -2.262 173.582 176.094 -0.417 0.000 1.016 22 V CA -1.861 60.087 62.300 -0.586 0.000 0.840 22 V CB 1.144 32.546 31.823 -0.702 0.000 0.994 22 V HN 0.587 nan 8.190 nan 0.000 0.431 23 P HA 0.107 nan 4.420 nan 0.000 0.264 23 P C 0.021 177.290 177.300 -0.052 0.000 1.183 23 P CA 0.396 63.358 63.100 -0.229 0.000 0.763 23 P CB 0.277 31.943 31.700 -0.058 0.000 0.807 24 T N 4.065 118.583 114.554 -0.061 0.000 2.806 24 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 24 T C 0.305 175.024 174.700 0.031 0.000 0.966 24 T CA -0.460 61.635 62.100 -0.009 0.000 1.060 24 T CB 0.141 68.992 68.868 -0.029 0.000 0.927 24 T HN 0.170 nan 8.240 nan 0.000 0.485 25 L N 3.948 125.208 121.223 0.062 0.000 2.360 25 L HA 0.213 4.553 4.340 -0.000 0.000 0.276 25 L C 1.375 178.279 176.870 0.057 0.000 1.121 25 L CA -0.311 54.567 54.840 0.063 0.000 0.845 25 L CB 0.643 42.750 42.059 0.079 0.000 1.143 25 L HN 0.650 nan 8.230 nan 0.000 0.452 26 Q N 1.822 121.650 119.800 0.046 0.000 2.391 26 Q HA 0.166 4.506 4.340 -0.000 0.000 0.243 26 Q C -0.102 175.925 176.000 0.045 0.000 0.874 26 Q CA 0.309 56.135 55.803 0.040 0.000 0.950 26 Q CB 0.730 29.485 28.738 0.028 0.000 1.103 26 Q HN 0.650 nan 8.270 nan 0.000 0.544 27 N N 0.050 118.780 118.700 0.050 0.000 2.406 27 N HA 0.284 5.024 4.740 -0.000 0.000 0.283 27 N C -1.883 173.663 175.510 0.060 0.000 1.074 27 N CA -0.238 52.843 53.050 0.053 0.000 0.916 27 N CB 1.365 39.876 38.487 0.039 0.000 1.639 27 N HN -0.192 nan 8.380 nan 0.000 0.485 28 I N 2.979 123.596 120.570 0.078 0.000 2.436 28 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 28 I C -0.511 175.652 176.117 0.078 0.000 1.010 28 I CA -0.878 60.472 61.300 0.083 0.000 1.098 28 I CB 1.525 39.602 38.000 0.128 0.000 1.266 28 I HN 0.258 nan 8.210 nan 0.000 0.434 29 V N 5.699 125.639 119.914 0.044 0.000 2.417 29 V HA 0.628 4.747 4.120 -0.000 0.000 0.291 29 V C 0.193 176.276 176.094 -0.019 0.000 1.024 29 V CA -0.327 61.987 62.300 0.023 0.000 0.861 29 V CB 1.712 33.538 31.823 0.005 0.000 0.985 29 V HN 0.944 nan 8.190 nan 0.000 0.436 30 S N 2.811 118.493 115.700 -0.031 0.000 2.627 30 S HA 0.915 5.385 4.470 -0.000 0.000 0.283 30 S C -0.485 174.003 174.600 -0.188 0.000 1.127 30 S CA -0.614 57.469 58.200 -0.195 0.000 0.863 30 S CB 2.426 65.468 63.200 -0.264 0.000 1.121 30 S HN 0.840 nan 8.310 nan 0.000 0.479 31 T N -1.631 112.716 114.554 -0.345 0.000 2.906 31 T HA 0.829 5.179 4.350 -0.000 0.000 0.295 31 T C -0.906 173.615 174.700 -0.298 0.000 1.061 31 T CA -0.820 61.145 62.100 -0.224 0.000 1.000 31 T CB 1.437 70.200 68.868 -0.176 0.000 1.103 31 T HN 1.240 nan 8.240 nan 0.000 0.486 32 V N 1.099 120.907 119.914 -0.176 0.000 3.087 32 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 32 V C -1.667 174.332 176.094 -0.158 0.000 1.187 32 V CA -0.951 61.208 62.300 -0.234 0.000 0.999 32 V CB 2.437 34.028 31.823 -0.386 0.000 1.049 32 V HN 1.046 nan 8.190 nan 0.000 0.431 33 N N 4.154 122.758 118.700 -0.160 0.000 2.469 33 N HA 0.418 5.157 4.740 -0.000 0.000 0.253 33 N C 0.495 175.974 175.510 -0.052 0.000 0.970 33 N CA -0.329 52.670 53.050 -0.084 0.000 0.940 33 N CB 1.364 39.811 38.487 -0.067 0.000 1.128 33 N HN 0.700 nan 8.380 nan 0.000 0.503 34 L N 1.196 122.410 121.223 -0.016 0.000 2.478 34 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 34 L C 0.139 177.030 176.870 0.035 0.000 1.140 34 L CA 0.155 55.012 54.840 0.028 0.000 0.842 34 L CB -0.296 41.781 42.059 0.030 0.000 0.953 34 L HN 0.528 nan 8.230 nan 0.000 0.452 35 D N 0.892 121.300 120.400 0.014 0.000 2.803 35 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 35 D C -0.672 175.647 176.300 0.032 0.000 1.182 35 D CA 0.902 54.914 54.000 0.019 0.000 0.726 35 D CB -0.712 40.104 40.800 0.025 0.000 0.987 35 D HN 0.516 nan 8.370 nan 0.000 0.412 36 C N -0.045 119.269 119.300 0.023 0.000 3.213 36 C HA 0.483 4.943 4.460 -0.000 0.000 0.424 36 C C -0.463 174.532 174.990 0.008 0.000 0.995 36 C CA -1.509 57.533 59.018 0.039 0.000 1.109 36 C CB 1.100 28.889 27.740 0.082 0.000 1.526 36 C HN 0.132 nan 8.230 nan 0.000 0.616 37 K N 2.341 122.752 120.400 0.018 0.000 2.319 37 K HA 0.676 4.996 4.320 -0.000 0.000 0.265 37 K C -0.290 176.273 176.600 -0.063 0.000 1.000 37 K CA -0.039 56.240 56.287 -0.013 0.000 0.943 37 K CB 0.411 32.920 32.500 0.014 0.000 0.950 37 K HN 0.813 nan 8.250 nan 0.000 0.485 38 L N 0.780 121.894 121.223 -0.181 0.000 2.341 38 L HA 0.272 4.612 4.340 -0.000 0.000 0.267 38 L C -0.104 176.606 176.870 -0.267 0.000 1.009 38 L CA -1.063 53.489 54.840 -0.479 0.000 0.819 38 L CB 1.865 43.532 42.059 -0.653 0.000 1.323 38 L HN 0.480 nan 8.230 nan 0.000 0.425 39 D N 1.919 122.206 120.400 -0.187 0.000 2.428 39 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 39 D C 0.786 177.018 176.300 -0.113 0.000 1.123 39 D CA -0.145 53.869 54.000 0.023 0.000 0.869 39 D CB 1.218 42.176 40.800 0.264 0.000 1.032 39 D HN 0.411 nan 8.370 nan 0.000 0.506 40 L N 3.275 124.356 121.223 -0.237 0.000 2.141 40 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 40 L C 2.318 178.907 176.870 -0.469 0.000 1.094 40 L CA 0.772 55.313 54.840 -0.498 0.000 0.763 40 L CB -0.167 41.390 42.059 -0.837 0.000 0.908 40 L HN 0.347 nan 8.230 nan 0.000 0.437 41 K N 0.582 120.882 120.400 -0.167 0.000 2.097 41 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 41 K C 2.173 178.792 176.600 0.030 0.000 1.050 41 K CA 1.168 57.474 56.287 0.032 0.000 0.938 41 K CB -0.025 32.551 32.500 0.128 0.000 0.718 41 K HN 0.229 nan 8.250 nan 0.000 0.442 42 A N 1.102 123.951 122.820 0.049 0.000 1.898 42 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 42 A C 2.068 179.710 177.584 0.096 0.000 1.181 42 A CA 1.402 53.497 52.037 0.096 0.000 0.620 42 A CB -0.554 18.553 19.000 0.179 0.000 0.819 42 A HN 0.326 nan 8.150 nan 0.000 0.442 43 I N -0.255 120.358 120.570 0.071 0.000 2.252 43 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 43 I C 2.946 179.064 176.117 0.002 0.000 1.102 43 I CA 1.063 62.390 61.300 0.044 0.000 1.385 43 I CB -0.392 37.563 38.000 -0.074 0.000 1.064 43 I HN 0.351 nan 8.210 nan 0.000 0.414 44 A N 0.901 123.695 122.820 -0.045 0.000 1.972 44 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 44 A C 2.280 179.893 177.584 0.048 0.000 1.169 44 A CA 1.349 53.391 52.037 0.009 0.000 0.635 44 A CB -0.604 18.432 19.000 0.060 0.000 0.810 44 A HN 0.402 nan 8.150 nan 0.000 0.446 45 L N -1.748 119.505 121.223 0.050 0.000 2.127 45 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 45 L C 2.745 179.640 176.870 0.042 0.000 1.080 45 L CA 1.108 55.978 54.840 0.049 0.000 0.768 45 L CB -0.664 41.424 42.059 0.049 0.000 0.924 45 L HN 0.419 nan 8.230 nan 0.000 0.444 46 Q N 0.370 120.197 119.800 0.045 0.000 2.137 46 Q HA 0.065 4.405 4.340 -0.000 0.000 0.198 46 Q C 1.136 177.162 176.000 0.043 0.000 0.960 46 Q CA 0.665 56.494 55.803 0.042 0.000 0.847 46 Q CB 0.066 28.834 28.738 0.050 0.000 0.915 46 Q HN 0.485 nan 8.270 nan 0.000 0.448 47 A N 0.291 123.140 122.820 0.048 0.000 2.310 47 A HA 0.475 4.795 4.320 -0.000 0.000 0.260 47 A C 1.174 178.782 177.584 0.041 0.000 1.112 47 A CA 0.619 52.685 52.037 0.047 0.000 0.804 47 A CB 0.208 19.236 19.000 0.048 0.000 1.081 47 A HN 0.378 nan 8.150 nan 0.000 0.499 48 R N 0.101 120.625 120.500 0.041 0.000 2.197 48 R HA 0.057 4.397 4.340 -0.000 0.000 0.188 48 R C 0.832 177.155 176.300 0.039 0.000 1.015 48 R CA 0.992 57.113 56.100 0.035 0.000 1.132 48 R CB -1.105 29.212 30.300 0.029 0.000 1.134 48 R HN 0.959 nan 8.270 nan 0.000 0.560 49 N N 1.569 120.298 118.700 0.048 0.000 2.652 49 N HA 0.398 5.137 4.740 -0.000 0.000 0.259 49 N C -0.300 175.246 175.510 0.061 0.000 1.240 49 N CA 0.390 53.473 53.050 0.056 0.000 0.951 49 N CB 0.252 38.782 38.487 0.071 0.000 1.281 49 N HN 0.636 nan 8.380 nan 0.000 0.507 50 A N -0.024 122.825 122.820 0.048 0.000 2.356 50 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 50 A C -0.706 176.909 177.584 0.051 0.000 1.119 50 A CA -0.706 51.355 52.037 0.041 0.000 0.790 50 A CB 1.582 20.599 19.000 0.027 0.000 1.273 50 A HN 0.326 nan 8.150 nan 0.000 0.452 51 E N -0.165 120.071 120.200 0.060 0.000 2.290 51 E HA 0.446 4.796 4.350 -0.000 0.000 0.274 51 E C -2.261 174.437 176.600 0.163 0.000 0.889 51 E CA -0.402 56.050 56.400 0.087 0.000 0.760 51 E CB 2.486 32.222 29.700 0.060 0.000 1.206 51 E HN 0.530 nan 8.360 nan 0.000 0.419 52 Y N 2.681 122.975 120.300 -0.009 0.000 2.330 52 Y HA 0.330 4.880 4.550 -0.000 0.000 0.324 52 Y C -1.616 174.282 175.900 -0.002 0.000 1.093 52 Y CA -0.957 57.133 58.100 -0.017 0.000 1.103 52 Y CB 1.149 39.591 38.460 -0.029 0.000 1.183 52 Y HN 0.519 nan 8.280 nan 0.000 0.433 53 N N 8.922 127.476 118.700 -0.243 0.000 2.762 53 N HA 0.186 4.926 4.740 -0.000 0.000 0.252 53 N C -2.507 172.787 175.510 -0.361 0.000 1.269 53 N CA -1.478 51.404 53.050 -0.279 0.000 0.799 53 N CB 1.880 40.315 38.487 -0.087 0.000 1.173 53 N HN 0.399 nan 8.380 nan 0.000 0.516 54 P HA -0.183 nan 4.420 nan 0.000 0.217 54 P C 1.194 178.391 177.300 -0.171 0.000 1.151 54 P CA 1.246 64.086 63.100 -0.433 0.000 0.849 54 P CB 0.384 31.819 31.700 -0.442 0.000 0.787 55 K N -1.068 119.247 120.400 -0.142 0.000 2.439 55 K HA -0.042 4.278 4.320 -0.000 0.000 0.197 55 K C 2.026 178.616 176.600 -0.018 0.000 1.041 55 K CA 0.785 57.034 56.287 -0.064 0.000 0.970 55 K CB -0.120 32.345 32.500 -0.058 0.000 0.773 55 K HN 0.221 nan 8.250 nan 0.000 0.479 56 R N -1.272 119.226 120.500 -0.003 0.000 2.140 56 R HA 0.127 4.467 4.340 -0.000 0.000 0.200 56 R C -0.412 176.004 176.300 0.193 0.000 1.069 56 R CA 0.229 56.368 56.100 0.065 0.000 1.088 56 R CB 0.605 30.932 30.300 0.045 0.000 1.012 56 R HN 0.007 nan 8.270 nan 0.000 0.500 57 F N -1.025 118.912 119.950 -0.023 0.000 2.628 57 F HA 0.456 4.983 4.527 -0.000 0.000 0.309 57 F C -0.918 174.910 175.800 0.047 0.000 1.108 57 F CA -1.325 56.690 58.000 0.026 0.000 0.971 57 F CB 1.925 40.943 39.000 0.029 0.000 1.279 57 F HN -0.002 nan 8.300 nan 0.000 0.441 58 A N 3.672 126.182 122.820 -0.516 0.000 2.543 58 A HA 0.697 5.017 4.320 -0.000 0.000 0.258 58 A C 0.008 177.424 177.584 -0.281 0.000 1.391 58 A CA 0.718 52.599 52.037 -0.260 0.000 1.066 58 A CB -1.317 17.588 19.000 -0.159 0.000 0.972 58 A HN 1.095 nan 8.150 nan 0.000 0.560 59 A N -1.063 121.560 122.820 -0.329 0.000 2.515 59 A HA 0.667 4.987 4.320 -0.000 0.000 0.296 59 A C -0.766 176.741 177.584 -0.128 0.000 1.094 59 A CA -0.438 51.288 52.037 -0.519 0.000 0.718 59 A CB 1.153 19.529 19.000 -1.040 0.000 1.307 59 A HN 0.349 nan 8.150 nan 0.000 0.408 60 V N 1.488 121.216 119.914 -0.309 0.000 2.432 60 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 60 V C -0.544 175.459 176.094 -0.151 0.000 1.043 60 V CA 0.036 62.227 62.300 -0.181 0.000 0.925 60 V CB 0.976 32.623 31.823 -0.293 0.000 0.985 60 V HN 0.604 nan 8.190 nan 0.000 0.466 61 I N 6.146 126.690 120.570 -0.042 0.000 2.321 61 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 61 I C 0.001 176.100 176.117 -0.030 0.000 0.998 61 I CA 0.369 61.643 61.300 -0.044 0.000 1.227 61 I CB 1.255 39.259 38.000 0.007 0.000 1.368 61 I HN 0.569 nan 8.210 nan 0.000 0.466 62 M N 6.319 125.884 119.600 -0.058 0.000 2.644 62 M HA 0.654 5.134 4.480 -0.000 0.000 0.304 62 M C -1.294 175.074 176.300 0.113 0.000 1.215 62 M CA -0.556 54.764 55.300 0.033 0.000 0.871 62 M CB 2.201 34.832 32.600 0.052 0.000 1.740 62 M HN 0.487 nan 8.290 nan 0.000 0.464 63 R N 3.061 123.689 120.500 0.214 0.000 2.698 63 R HA 0.746 5.086 4.340 -0.000 0.000 0.275 63 R C -1.339 175.079 176.300 0.197 0.000 1.001 63 R CA -0.811 55.435 56.100 0.244 0.000 0.896 63 R CB 2.418 32.789 30.300 0.118 0.000 1.218 63 R HN 0.793 nan 8.270 nan 0.000 0.462 64 I N -2.291 118.359 120.570 0.134 0.000 3.042 64 I HA 0.499 4.669 4.170 -0.000 0.000 0.310 64 I C 0.487 176.594 176.117 -0.016 0.000 1.117 64 I CA -1.198 60.092 61.300 -0.017 0.000 1.003 64 I CB 2.668 40.544 38.000 -0.207 0.000 1.228 64 I HN 0.477 nan 8.210 nan 0.000 0.443 65 R N 0.430 120.906 120.500 -0.040 0.000 2.100 65 R HA 0.201 4.541 4.340 -0.000 0.000 0.220 65 R C -0.358 175.902 176.300 -0.067 0.000 1.091 65 R CA 0.819 56.894 56.100 -0.041 0.000 0.986 65 R CB 0.215 30.493 30.300 -0.038 0.000 0.888 65 R HN 0.635 nan 8.270 nan 0.000 0.444 66 E N 0.360 120.509 120.200 -0.086 0.000 2.281 66 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 66 E C -2.639 173.895 176.600 -0.109 0.000 0.893 66 E CA -2.188 54.146 56.400 -0.110 0.000 0.798 66 E CB 2.103 31.747 29.700 -0.094 0.000 1.245 66 E HN -0.054 nan 8.360 nan 0.000 0.410 67 P HA 0.104 nan 4.420 nan 0.000 0.275 67 P C -0.235 177.003 177.300 -0.104 0.000 1.227 67 P CA -0.392 62.597 63.100 -0.184 0.000 0.781 67 P CB 0.764 32.372 31.700 -0.155 0.000 0.906 68 K N 2.751 123.083 120.400 -0.114 0.000 2.351 68 K HA 0.195 4.515 4.320 -0.000 0.000 0.287 68 K C -0.211 176.399 176.600 0.016 0.000 1.068 68 K CA 0.384 56.645 56.287 -0.042 0.000 0.998 68 K CB -0.586 31.883 32.500 -0.053 0.000 0.968 68 K HN 0.631 nan 8.250 nan 0.000 0.464 69 T N -0.291 114.315 114.554 0.087 0.000 2.754 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 69 T C -0.646 174.183 174.700 0.214 0.000 1.205 69 T CA -0.882 61.314 62.100 0.160 0.000 1.009 69 T CB 1.876 70.895 68.868 0.251 0.000 1.368 69 T HN 0.230 nan 8.240 nan 0.000 0.509 70 T N 0.890 115.538 114.554 0.157 0.000 2.881 70 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 70 T C -0.629 174.006 174.700 -0.108 0.000 1.000 70 T CA -0.570 61.566 62.100 0.060 0.000 0.978 70 T CB 1.362 70.244 68.868 0.023 0.000 0.997 70 T HN 1.085 nan 8.240 nan 0.000 0.443 71 A N 3.227 125.813 122.820 -0.390 0.000 2.337 71 A HA 0.875 5.194 4.320 -0.000 0.000 0.329 71 A C -0.879 176.522 177.584 -0.305 0.000 1.146 71 A CA -0.724 50.963 52.037 -0.582 0.000 0.800 71 A CB 0.710 18.850 19.000 -1.435 0.000 1.220 71 A HN 0.823 nan 8.150 nan 0.000 0.472 72 L N 3.144 124.252 121.223 -0.192 0.000 2.316 72 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 72 L C -0.965 175.711 176.870 -0.323 0.000 1.006 72 L CA -0.103 54.614 54.840 -0.206 0.000 0.836 72 L CB 1.154 43.240 42.059 0.045 0.000 1.221 72 L HN 0.579 nan 8.230 nan 0.000 0.418 73 I N 3.117 123.405 120.570 -0.470 0.000 2.339 73 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 73 I C -0.552 175.221 176.117 -0.573 0.000 0.994 73 I CA -0.310 60.774 61.300 -0.361 0.000 1.191 73 I CB 1.163 39.005 38.000 -0.262 0.000 1.343 73 I HN 0.311 nan 8.210 nan 0.000 0.458 74 F N 3.025 122.891 119.950 -0.140 0.000 2.483 74 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 74 F C 1.349 177.047 175.800 -0.170 0.000 1.064 74 F CA -0.610 57.298 58.000 -0.154 0.000 0.986 74 F CB 1.396 40.315 39.000 -0.134 0.000 1.218 74 F HN 0.486 nan 8.300 nan 0.000 0.484 75 A N 0.421 123.250 122.820 0.014 0.000 1.978 75 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 75 A C 2.162 179.726 177.584 -0.032 0.000 1.170 75 A CA 2.054 54.058 52.037 -0.054 0.000 0.636 75 A CB -1.271 17.713 19.000 -0.028 0.000 0.810 75 A HN 0.775 nan 8.150 nan 0.000 0.448 76 S N -1.909 113.799 115.700 0.012 0.000 2.469 76 S HA 0.248 4.718 4.470 -0.000 0.000 0.238 76 S C 1.609 176.198 174.600 -0.018 0.000 0.998 76 S CA 1.401 59.595 58.200 -0.010 0.000 0.957 76 S CB -0.456 62.728 63.200 -0.027 0.000 0.764 76 S HN 1.943 nan 8.310 nan 0.000 0.514 77 G N 0.427 109.217 108.800 -0.016 0.000 2.213 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 77 G C 0.054 174.956 174.900 0.002 0.000 0.992 77 G CA -0.049 45.033 45.100 -0.029 0.000 0.632 77 G HN 0.461 nan 8.290 nan 0.000 0.511 78 K N 0.319 120.736 120.400 0.028 0.000 2.258 78 K HA 0.599 4.919 4.320 -0.000 0.000 0.264 78 K C 0.155 176.850 176.600 0.159 0.000 1.007 78 K CA 0.029 56.333 56.287 0.028 0.000 0.941 78 K CB 1.340 33.798 32.500 -0.070 0.000 0.966 78 K HN 0.500 nan 8.250 nan 0.000 0.480 79 M N 1.494 121.158 119.600 0.106 0.000 2.371 79 M HA 0.233 4.713 4.480 -0.000 0.000 0.287 79 M C -1.766 174.594 176.300 0.100 0.000 1.149 79 M CA -0.749 54.634 55.300 0.138 0.000 0.929 79 M CB 1.906 34.536 32.600 0.049 0.000 1.683 79 M HN 0.185 nan 8.290 nan 0.000 0.470 80 V N 3.508 123.512 119.914 0.150 0.000 2.483 80 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 80 V C -0.810 175.304 176.094 0.034 0.000 1.035 80 V CA -0.625 61.733 62.300 0.097 0.000 0.896 80 V CB 1.521 33.449 31.823 0.176 0.000 0.986 80 V HN 0.965 nan 8.190 nan 0.000 0.447 81 C N 5.259 124.591 119.300 0.052 0.000 2.369 81 C HA 0.891 5.350 4.460 -0.000 0.000 0.322 81 C C 0.299 175.345 174.990 0.093 0.000 1.258 81 C CA 0.076 59.143 59.018 0.081 0.000 1.487 81 C CB 0.441 28.314 27.740 0.221 0.000 2.165 81 C HN 1.104 nan 8.230 nan 0.000 0.483 82 T N 1.534 116.137 114.554 0.081 0.000 2.901 82 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 82 T C 0.748 175.500 174.700 0.087 0.000 1.084 82 T CA 0.319 62.463 62.100 0.074 0.000 1.008 82 T CB 1.380 70.272 68.868 0.040 0.000 1.170 82 T HN 2.227 nan 8.240 nan 0.000 0.509 83 G N 0.129 108.973 108.800 0.074 0.000 2.213 83 G HA2 0.082 4.042 3.960 -0.000 0.000 0.236 83 G HA3 0.082 4.042 3.960 -0.000 0.000 0.236 83 G C 0.470 175.412 174.900 0.071 0.000 0.991 83 G CA 0.007 45.146 45.100 0.065 0.000 0.629 83 G HN 1.564 nan 8.290 nan 0.000 0.517 84 A N 0.030 122.915 122.820 0.108 0.000 2.406 84 A HA 0.647 4.967 4.320 -0.000 0.000 0.243 84 A C 1.329 178.994 177.584 0.136 0.000 1.082 84 A CA 0.815 52.928 52.037 0.127 0.000 0.786 84 A CB 0.391 19.520 19.000 0.215 0.000 1.029 84 A HN 0.132 nan 8.150 nan 0.000 0.495 85 K N 0.138 120.640 120.400 0.171 0.000 2.393 85 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 85 K C 0.430 177.183 176.600 0.255 0.000 1.026 85 K CA 1.035 57.437 56.287 0.190 0.000 1.064 85 K CB -0.195 32.401 32.500 0.160 0.000 0.833 85 K HN 0.840 nan 8.250 nan 0.000 0.521 86 S N -1.212 114.684 115.700 0.327 0.000 2.656 86 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 86 S C 0.385 175.084 174.600 0.165 0.000 1.168 86 S CA -0.747 57.565 58.200 0.187 0.000 0.817 86 S CB 1.573 64.806 63.200 0.055 0.000 1.146 86 S HN -0.123 nan 8.310 nan 0.000 0.475 87 E N 0.898 121.156 120.200 0.096 0.000 2.072 87 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 87 E C 0.934 177.604 176.600 0.117 0.000 0.982 87 E CA 1.473 57.956 56.400 0.138 0.000 0.803 87 E CB -0.175 29.591 29.700 0.109 0.000 0.755 87 E HN 0.632 nan 8.360 nan 0.000 0.453 88 D N -0.166 120.224 120.400 -0.016 0.000 2.117 88 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 88 D C 1.542 177.817 176.300 -0.041 0.000 0.987 88 D CA 0.812 54.751 54.000 -0.101 0.000 0.829 88 D CB -0.195 40.462 40.800 -0.239 0.000 0.961 88 D HN 0.101 nan 8.370 nan 0.000 0.460 89 F N 0.888 120.861 119.950 0.039 0.000 2.216 89 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 89 F C 2.727 178.572 175.800 0.075 0.000 1.085 89 F CA 0.502 58.526 58.000 0.039 0.000 1.326 89 F CB -0.867 38.159 39.000 0.044 0.000 1.027 89 F HN -0.112 nan 8.300 nan 0.000 0.497 90 S N -0.461 115.427 115.700 0.313 0.000 2.368 90 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 90 S C 2.244 177.040 174.600 0.328 0.000 1.029 90 S CA 1.315 59.718 58.200 0.337 0.000 0.988 90 S CB -0.212 63.217 63.200 0.382 0.000 0.838 90 S HN 0.362 nan 8.310 nan 0.000 0.462 91 K N 0.003 120.465 120.400 0.104 0.000 2.097 91 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 91 K C 2.204 178.726 176.600 -0.130 0.000 1.050 91 K CA 1.170 57.251 56.287 -0.344 0.000 0.938 91 K CB -0.165 31.933 32.500 -0.671 0.000 0.718 91 K HN 0.384 nan 8.250 nan 0.000 0.442 92 M N 0.108 119.685 119.600 -0.039 0.000 2.086 92 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 92 M C 2.308 178.611 176.300 0.004 0.000 1.067 92 M CA 1.795 57.076 55.300 -0.032 0.000 1.116 92 M CB -0.231 32.406 32.600 0.062 0.000 1.348 92 M HN 0.271 nan 8.290 nan 0.000 0.407 93 A N 0.272 123.148 122.820 0.094 0.000 1.877 93 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 93 A C 2.347 180.045 177.584 0.190 0.000 1.186 93 A CA 1.988 54.070 52.037 0.075 0.000 0.620 93 A CB -1.116 18.001 19.000 0.195 0.000 0.822 93 A HN 0.513 nan 8.150 nan 0.000 0.443 94 A N -0.619 122.436 122.820 0.391 0.000 1.940 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 94 A C 2.205 180.098 177.584 0.516 0.000 1.176 94 A CA 2.019 54.413 52.037 0.594 0.000 0.631 94 A CB -0.413 19.029 19.000 0.736 0.000 0.814 94 A HN 0.471 nan 8.150 nan 0.000 0.446 95 R N -0.078 120.508 120.500 0.144 0.000 2.075 95 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 95 R C 2.160 178.435 176.300 -0.040 0.000 1.126 95 R CA 1.736 57.736 56.100 -0.166 0.000 0.963 95 R CB -0.200 29.842 30.300 -0.431 0.000 0.858 95 R HN 0.576 nan 8.270 nan 0.000 0.435 96 K N -1.069 119.289 120.400 -0.071 0.000 2.057 96 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 96 K C 1.922 178.478 176.600 -0.073 0.000 1.049 96 K CA 1.519 57.729 56.287 -0.128 0.000 0.931 96 K CB -0.216 32.138 32.500 -0.244 0.000 0.714 96 K HN 0.193 nan 8.250 nan 0.000 0.440 97 Y N 1.017 121.364 120.300 0.079 0.000 2.181 97 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 97 Y C 2.545 178.502 175.900 0.096 0.000 1.146 97 Y CA 1.089 59.239 58.100 0.083 0.000 1.164 97 Y CB -0.749 37.771 38.460 0.100 0.000 0.982 97 Y HN 0.085 nan 8.280 nan 0.000 0.515 98 A N 0.147 123.147 122.820 0.299 0.000 1.908 98 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 98 A C 2.253 179.932 177.584 0.158 0.000 1.181 98 A CA 2.120 54.306 52.037 0.248 0.000 0.627 98 A CB -0.563 18.644 19.000 0.344 0.000 0.818 98 A HN 0.319 nan 8.150 nan 0.000 0.445 99 R N 0.360 120.920 120.500 0.100 0.000 2.090 99 R HA 0.077 4.417 4.340 -0.000 0.000 0.228 99 R C 1.685 178.028 176.300 0.071 0.000 1.110 99 R CA 1.496 57.633 56.100 0.061 0.000 0.973 99 R CB -0.952 29.354 30.300 0.011 0.000 0.869 99 R HN 0.553 nan 8.270 nan 0.000 0.440 100 I N -0.139 120.478 120.570 0.079 0.000 2.163 100 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 100 I C 1.981 178.168 176.117 0.117 0.000 1.085 100 I CA 1.315 62.666 61.300 0.085 0.000 1.347 100 I CB -0.239 37.820 38.000 0.100 0.000 1.044 100 I HN -0.022 nan 8.210 nan 0.000 0.408 101 V N 0.278 120.278 119.914 0.143 0.000 2.427 101 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 101 V C 2.373 178.604 176.094 0.229 0.000 1.051 101 V CA 1.689 64.093 62.300 0.173 0.000 1.048 101 V CB -0.634 31.255 31.823 0.109 0.000 0.666 101 V HN 0.467 nan 8.190 nan 0.000 0.456 102 Q N -0.188 119.710 119.800 0.164 0.000 2.020 102 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 102 Q C 2.359 178.419 176.000 0.100 0.000 0.982 102 Q CA 1.604 57.490 55.803 0.138 0.000 0.838 102 Q CB -0.217 28.578 28.738 0.096 0.000 0.899 102 Q HN 0.563 nan 8.270 nan 0.000 0.423 103 K N 0.169 120.616 120.400 0.078 0.000 2.211 103 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 103 K C 1.608 178.234 176.600 0.043 0.000 1.047 103 K CA 0.667 56.983 56.287 0.047 0.000 0.935 103 K CB -0.030 32.493 32.500 0.039 0.000 0.728 103 K HN 0.079 nan 8.250 nan 0.000 0.452 104 L N -0.434 120.844 121.223 0.091 0.000 2.622 104 L HA -0.013 4.327 4.340 -0.000 0.000 0.233 104 L C 1.388 178.224 176.870 -0.057 0.000 1.156 104 L CA 1.504 56.396 54.840 0.086 0.000 0.866 104 L CB -0.121 42.073 42.059 0.225 0.000 0.980 104 L HN 0.483 nan 8.230 nan 0.000 0.448 105 G N -2.546 106.208 108.800 -0.076 0.000 2.253 105 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.209 105 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.209 105 G C 0.329 175.055 174.900 -0.289 0.000 0.997 105 G CA -0.308 44.644 45.100 -0.247 0.000 0.640 105 G HN 0.148 nan 8.290 nan 0.000 0.496 106 F N 2.535 122.493 119.950 0.013 0.000 2.389 106 F HA 0.488 5.015 4.527 -0.000 0.000 0.337 106 F C -1.256 174.558 175.800 0.024 0.000 1.112 106 F CA -1.864 56.145 58.000 0.016 0.000 1.192 106 F CB 0.911 39.919 39.000 0.015 0.000 1.185 106 F HN -0.143 nan 8.300 nan 0.000 0.552 107 P HA 0.161 nan 4.420 nan 0.000 0.220 107 P C -0.712 176.667 177.300 0.130 0.000 1.806 107 P CA 0.087 63.263 63.100 0.127 0.000 0.976 107 P CB -0.200 31.555 31.700 0.092 0.000 1.952 108 A N 2.839 125.749 122.820 0.149 0.000 2.388 108 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 108 A C 0.556 178.218 177.584 0.129 0.000 1.095 108 A CA 0.026 52.141 52.037 0.130 0.000 0.791 108 A CB 0.712 19.795 19.000 0.140 0.000 1.029 108 A HN 0.131 nan 8.150 nan 0.000 0.489 109 K N -0.069 120.411 120.400 0.133 0.000 2.158 109 K HA 0.570 4.889 4.320 -0.000 0.000 0.243 109 K C -1.480 175.272 176.600 0.253 0.000 1.079 109 K CA -0.517 55.867 56.287 0.161 0.000 0.920 109 K CB 0.475 33.046 32.500 0.118 0.000 1.400 109 K HN 0.540 nan 8.250 nan 0.000 0.561 110 F N 1.586 121.572 119.950 0.060 0.000 2.622 110 F HA 0.283 4.810 4.527 -0.000 0.000 0.338 110 F C -0.250 175.603 175.800 0.088 0.000 1.334 110 F CA -0.558 57.490 58.000 0.079 0.000 1.179 110 F CB 0.612 39.647 39.000 0.059 0.000 1.471 110 F HN 0.120 nan 8.300 nan 0.000 0.576 111 K N 2.923 123.315 120.400 -0.014 0.000 2.201 111 K HA 0.217 4.537 4.320 -0.000 0.000 0.278 111 K C -0.279 176.279 176.600 -0.071 0.000 1.027 111 K CA -0.122 56.159 56.287 -0.010 0.000 0.909 111 K CB 0.712 33.215 32.500 0.005 0.000 1.062 111 K HN 0.498 nan 8.250 nan 0.000 0.465 112 D N 2.883 123.276 120.400 -0.013 0.000 2.689 112 D HA -0.260 4.380 4.640 -0.000 0.000 0.237 112 D C -0.271 175.995 176.300 -0.056 0.000 1.148 112 D CA 0.814 54.801 54.000 -0.021 0.000 0.656 112 D CB -1.618 39.155 40.800 -0.045 0.000 1.050 112 D HN 0.453 nan 8.370 nan 0.000 0.426 113 F N 1.218 121.060 119.950 -0.180 0.000 2.563 113 F HA 0.233 4.760 4.527 -0.000 0.000 0.363 113 F C 0.678 176.440 175.800 -0.063 0.000 1.123 113 F CA 0.457 58.340 58.000 -0.196 0.000 1.307 113 F CB 0.580 39.510 39.000 -0.118 0.000 1.115 113 F HN -0.015 nan 8.300 nan 0.000 0.592 114 K N 6.709 126.527 120.400 -0.970 0.000 2.557 114 K HA 0.355 4.675 4.320 -0.000 0.000 0.257 114 K C -1.828 174.380 176.600 -0.653 0.000 0.933 114 K CA -0.840 55.109 56.287 -0.563 0.000 0.820 114 K CB 1.161 33.491 32.500 -0.282 0.000 1.330 114 K HN 0.502 nan 8.250 nan 0.000 0.432 115 I N 4.805 125.180 120.570 -0.326 0.000 2.396 115 I HA 0.065 4.234 4.170 -0.000 0.000 0.289 115 I C 1.041 177.078 176.117 -0.133 0.000 1.056 115 I CA 0.214 61.407 61.300 -0.178 0.000 1.365 115 I CB 1.335 39.324 38.000 -0.018 0.000 1.407 115 I HN 0.741 nan 8.210 nan 0.000 0.509 116 Q N 3.957 123.684 119.800 -0.123 0.000 2.373 116 Q HA 0.128 4.468 4.340 -0.000 0.000 0.210 116 Q C 0.136 176.108 176.000 -0.047 0.000 0.913 116 Q CA 0.441 56.192 55.803 -0.087 0.000 0.911 116 Q CB 0.492 29.173 28.738 -0.094 0.000 1.040 116 Q HN 0.686 nan 8.270 nan 0.000 0.521 117 N N -0.361 118.321 118.700 -0.031 0.000 2.555 117 N HA 0.330 5.070 4.740 -0.000 0.000 0.265 117 N C -1.958 173.554 175.510 0.002 0.000 1.135 117 N CA -0.249 52.794 53.050 -0.012 0.000 0.925 117 N CB 1.373 39.856 38.487 -0.007 0.000 1.662 117 N HN -0.118 nan 8.380 nan 0.000 0.489 118 I N 2.148 122.720 120.570 0.003 0.000 2.465 118 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 118 I C -0.652 175.473 176.117 0.014 0.000 1.014 118 I CA -1.101 60.204 61.300 0.008 0.000 1.093 118 I CB 2.018 40.009 38.000 -0.015 0.000 1.267 118 I HN 0.178 nan 8.210 nan 0.000 0.431 119 V N 4.707 124.636 119.914 0.025 0.000 2.417 119 V HA 0.805 4.925 4.120 -0.000 0.000 0.291 119 V C 0.369 176.483 176.094 0.035 0.000 1.024 119 V CA -0.378 61.942 62.300 0.033 0.000 0.861 119 V CB 1.539 33.384 31.823 0.036 0.000 0.985 119 V HN 0.926 nan 8.190 nan 0.000 0.436 120 G N 2.511 111.334 108.800 0.038 0.000 2.605 120 G HA2 0.814 4.774 3.960 -0.000 0.000 0.296 120 G HA3 0.814 4.774 3.960 -0.000 0.000 0.296 120 G C -0.852 174.065 174.900 0.028 0.000 1.304 120 G CA -0.322 44.797 45.100 0.033 0.000 0.941 120 G HN 0.996 nan 8.290 nan 0.000 0.475 121 S N -1.973 113.725 115.700 -0.004 0.000 2.556 121 S HA 0.801 5.270 4.470 -0.000 0.000 0.271 121 S C -0.328 174.219 174.600 -0.089 0.000 1.135 121 S CA -0.314 57.877 58.200 -0.015 0.000 0.858 121 S CB 1.133 64.337 63.200 0.007 0.000 1.114 121 S HN 2.019 nan 8.310 nan 0.000 0.468 122 C N -0.235 119.000 119.300 -0.109 0.000 3.320 122 C HA 0.898 5.357 4.460 -0.000 0.000 0.335 122 C C -1.837 173.102 174.990 -0.086 0.000 1.430 122 C CA -0.687 58.224 59.018 -0.177 0.000 1.271 122 C CB 0.785 28.261 27.740 -0.440 0.000 1.609 122 C HN 0.961 nan 8.230 nan 0.000 0.457 123 D N 0.180 120.532 120.400 -0.080 0.000 2.549 123 D HA 0.455 5.095 4.640 -0.000 0.000 0.251 123 D C 0.762 177.050 176.300 -0.020 0.000 1.153 123 D CA -0.392 53.584 54.000 -0.040 0.000 0.861 123 D CB 1.998 42.775 40.800 -0.039 0.000 1.207 123 D HN 0.987 nan 8.370 nan 0.000 0.543 124 V N 1.450 121.329 119.914 -0.059 0.000 3.510 124 V HA 0.125 4.245 4.120 -0.000 0.000 0.270 124 V C 0.906 176.881 176.094 -0.199 0.000 1.201 124 V CA 0.457 62.693 62.300 -0.106 0.000 1.166 124 V CB -1.108 30.451 31.823 -0.441 0.000 0.825 124 V HN 0.783 nan 8.190 nan 0.000 0.484 125 K N 0.047 120.369 120.400 -0.130 0.000 3.281 125 K HA -0.205 4.115 4.320 -0.000 0.000 0.295 125 K C -0.277 176.386 176.600 0.105 0.000 1.233 125 K CA 1.269 57.558 56.287 0.003 0.000 0.866 125 K CB -2.012 30.540 32.500 0.087 0.000 1.265 125 K HN 0.887 nan 8.250 nan 0.000 0.482 126 F N -2.313 117.677 119.950 0.066 0.000 2.608 126 F HA 0.649 5.175 4.527 -0.000 0.000 0.309 126 F C -2.988 172.835 175.800 0.039 0.000 1.103 126 F CA -3.035 54.990 58.000 0.042 0.000 0.954 126 F CB 0.989 40.005 39.000 0.027 0.000 1.267 126 F HN -0.317 nan 8.300 nan 0.000 0.444 127 P HA 0.416 nan 4.420 nan 0.000 0.274 127 P C -0.769 176.683 177.300 0.253 0.000 1.237 127 P CA -0.022 63.187 63.100 0.182 0.000 0.793 127 P CB 2.001 33.779 31.700 0.129 0.000 0.977 128 I N 1.563 122.227 120.570 0.156 0.000 2.646 128 I HA 0.368 4.538 4.170 -0.000 0.000 0.299 128 I C 0.863 177.033 176.117 0.088 0.000 1.036 128 I CA -1.100 60.291 61.300 0.151 0.000 1.074 128 I CB 2.363 40.417 38.000 0.089 0.000 1.258 128 I HN 0.098 nan 8.210 nan 0.000 0.430 129 R N 5.366 125.936 120.500 0.118 0.000 2.593 129 R HA 0.320 4.660 4.340 -0.000 0.000 0.282 129 R C 0.802 177.083 176.300 -0.031 0.000 1.300 129 R CA -0.269 55.881 56.100 0.083 0.000 1.221 129 R CB 0.393 30.796 30.300 0.172 0.000 1.157 129 R HN 0.648 nan 8.270 nan 0.000 0.555 130 L N 1.140 122.267 121.223 -0.160 0.000 2.046 130 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 130 L C 2.449 179.085 176.870 -0.390 0.000 1.077 130 L CA 1.546 56.118 54.840 -0.446 0.000 0.747 130 L CB -0.324 41.179 42.059 -0.927 0.000 0.896 130 L HN 0.627 nan 8.230 nan 0.000 0.432 131 E N 0.506 120.651 120.200 -0.091 0.000 2.051 131 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 131 E C 2.178 178.798 176.600 0.033 0.000 0.991 131 E CA 1.310 57.788 56.400 0.130 0.000 0.799 131 E CB -0.165 29.648 29.700 0.188 0.000 0.748 131 E HN 0.457 nan 8.360 nan 0.000 0.449 132 G N 1.383 110.167 108.800 -0.027 0.000 2.422 132 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 132 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 132 G C 1.558 176.124 174.900 -0.557 0.000 1.140 132 G CA 0.548 45.608 45.100 -0.067 0.000 0.775 132 G HN 0.291 nan 8.290 nan 0.000 0.545 133 L N 0.469 121.228 121.223 -0.772 0.000 2.005 133 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 133 L C 3.262 179.976 176.870 -0.259 0.000 1.072 133 L CA 1.512 55.805 54.840 -0.912 0.000 0.744 133 L CB -0.291 41.453 42.059 -0.525 0.000 0.895 133 L HN 0.277 nan 8.230 nan 0.000 0.433 134 A N -0.911 121.839 122.820 -0.116 0.000 1.908 134 A HA -0.334 3.985 4.320 -0.000 0.000 0.218 134 A C 2.155 179.791 177.584 0.086 0.000 1.181 134 A CA 1.958 54.022 52.037 0.044 0.000 0.627 134 A CB -1.191 17.881 19.000 0.120 0.000 0.818 134 A HN 0.639 nan 8.150 nan 0.000 0.445 135 Y N 1.896 122.180 120.300 -0.028 0.000 2.224 135 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 135 Y C 2.772 178.665 175.900 -0.012 0.000 1.146 135 Y CA 2.083 60.180 58.100 -0.005 0.000 1.182 135 Y CB -0.196 38.267 38.460 0.005 0.000 0.983 135 Y HN 0.425 nan 8.280 nan 0.000 0.524 136 S N -1.917 113.804 115.700 0.034 0.000 2.522 136 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 136 S C 0.186 174.588 174.600 -0.330 0.000 0.986 136 S CA 0.839 58.993 58.200 -0.077 0.000 0.929 136 S CB -0.441 62.828 63.200 0.114 0.000 0.769 136 S HN 0.601 nan 8.310 nan 0.000 0.529 137 H N 0.119 119.188 119.070 -0.003 0.000 2.716 137 H HA 0.651 5.207 4.556 -0.000 0.000 0.230 137 H C 1.183 176.526 175.328 0.026 0.000 1.401 137 H CA -0.004 56.093 56.048 0.082 0.000 1.168 137 H CB 0.211 30.070 29.762 0.162 0.000 1.935 137 H HN 0.333 nan 8.280 nan 0.000 0.538 138 A N 0.883 123.706 122.820 0.004 0.000 1.972 138 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 138 A C 2.349 179.887 177.584 -0.076 0.000 1.169 138 A CA 1.615 53.625 52.037 -0.045 0.000 0.635 138 A CB -0.486 18.445 19.000 -0.115 0.000 0.810 138 A HN 0.538 nan 8.150 nan 0.000 0.446 139 A N -2.263 120.494 122.820 -0.104 0.000 2.168 139 A HA 0.234 4.554 4.320 -0.000 0.000 0.215 139 A C 1.538 178.823 177.584 -0.499 0.000 1.152 139 A CA 1.090 52.956 52.037 -0.285 0.000 0.716 139 A CB -0.485 18.305 19.000 -0.350 0.000 0.794 139 A HN 0.496 nan 8.150 nan 0.000 0.465 140 F N -1.204 118.612 119.950 -0.222 0.000 2.740 140 F HA 0.227 4.753 4.527 -0.000 0.000 0.304 140 F C 0.974 176.484 175.800 -0.484 0.000 1.098 140 F CA 0.094 57.835 58.000 -0.431 0.000 1.258 140 F CB 0.252 38.765 39.000 -0.812 0.000 1.061 140 F HN -0.092 nan 8.300 nan 0.000 0.598 141 S N -0.396 115.222 115.700 -0.138 0.000 2.654 141 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 141 S C -0.237 174.367 174.600 0.006 0.000 1.180 141 S CA -0.588 57.575 58.200 -0.062 0.000 1.021 141 S CB 1.702 64.917 63.200 0.025 0.000 1.018 141 S HN -0.006 nan 8.310 nan 0.000 0.532 142 S N 1.821 117.558 115.700 0.062 0.000 2.775 142 S HA 0.479 4.949 4.470 -0.000 0.000 0.277 142 S C -2.038 172.678 174.600 0.192 0.000 1.156 142 S CA -0.505 57.750 58.200 0.091 0.000 1.081 142 S CB 0.382 63.616 63.200 0.056 0.000 1.054 142 S HN 0.626 nan 8.310 nan 0.000 0.482 143 Y N 3.538 123.855 120.300 0.028 0.000 2.327 143 Y HA 0.595 5.145 4.550 -0.000 0.000 0.325 143 Y C -0.944 174.977 175.900 0.036 0.000 0.999 143 Y CA -1.094 57.025 58.100 0.032 0.000 1.195 143 Y CB 1.423 39.894 38.460 0.018 0.000 1.132 143 Y HN 0.694 nan 8.280 nan 0.000 0.455 144 E N 8.048 128.126 120.200 -0.204 0.000 2.731 144 E HA 0.290 4.640 4.350 -0.000 0.000 0.248 144 E C -2.269 174.161 176.600 -0.282 0.000 1.084 144 E CA -1.869 54.371 56.400 -0.266 0.000 0.776 144 E CB 1.482 31.138 29.700 -0.073 0.000 1.404 144 E HN 0.397 nan 8.360 nan 0.000 0.395 145 P HA -0.260 nan 4.420 nan 0.000 0.216 145 P C 0.676 177.907 177.300 -0.115 0.000 1.154 145 P CA 1.331 64.254 63.100 -0.295 0.000 0.865 145 P CB 0.317 31.827 31.700 -0.317 0.000 0.789 146 E N -1.266 118.871 120.200 -0.105 0.000 2.268 146 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 146 E C 1.771 178.371 176.600 -0.000 0.000 0.995 146 E CA 0.712 57.086 56.400 -0.043 0.000 0.836 146 E CB -0.325 29.349 29.700 -0.043 0.000 0.763 146 E HN 0.298 nan 8.360 nan 0.000 0.491 147 L N -1.162 120.073 121.223 0.021 0.000 2.265 147 L HA 0.216 4.556 4.340 -0.000 0.000 0.195 147 L C 0.471 177.457 176.870 0.193 0.000 1.083 147 L CA 0.083 54.975 54.840 0.086 0.000 0.798 147 L CB 0.232 42.339 42.059 0.080 0.000 0.989 147 L HN -0.002 nan 8.230 nan 0.000 0.472 148 F N 1.546 121.516 119.950 0.034 0.000 2.574 148 F HA 0.436 4.963 4.527 -0.000 0.000 0.313 148 F C -2.143 173.731 175.800 0.124 0.000 1.130 148 F CA -2.416 55.637 58.000 0.088 0.000 0.936 148 F CB 1.725 40.781 39.000 0.093 0.000 1.219 148 F HN -0.249 nan 8.300 nan 0.000 0.445 149 P HA 0.080 nan 4.420 nan 0.000 0.234 149 P C 0.370 177.582 177.300 -0.146 0.000 1.167 149 P CA 0.633 63.611 63.100 -0.203 0.000 0.763 149 P CB 0.142 31.755 31.700 -0.144 0.000 0.835 150 G N 0.231 108.733 108.800 -0.497 0.000 2.410 150 G HA2 0.495 4.455 3.960 -0.000 0.000 0.330 150 G HA3 0.495 4.455 3.960 -0.000 0.000 0.330 150 G C -1.312 173.581 174.900 -0.012 0.000 1.142 150 G CA -0.715 44.068 45.100 -0.529 0.000 0.902 150 G HN 0.212 nan 8.290 nan 0.000 0.491 151 L N 1.947 123.051 121.223 -0.198 0.000 2.305 151 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 151 L C -0.456 176.428 176.870 0.023 0.000 1.085 151 L CA -0.982 53.838 54.840 -0.033 0.000 0.813 151 L CB 0.652 42.547 42.059 -0.274 0.000 1.157 151 L HN 0.202 nan 8.230 nan 0.000 0.436 152 I N 5.801 126.441 120.570 0.117 0.000 2.301 152 I HA 0.123 4.292 4.170 -0.000 0.000 0.292 152 I C -0.664 175.529 176.117 0.126 0.000 1.046 152 I CA -0.136 61.227 61.300 0.106 0.000 1.282 152 I CB 0.308 38.358 38.000 0.083 0.000 1.409 152 I HN 0.538 nan 8.210 nan 0.000 0.484 153 Y N 6.872 127.185 120.300 0.022 0.000 2.356 153 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 153 Y C 0.235 176.185 175.900 0.083 0.000 0.958 153 Y CA -0.691 57.437 58.100 0.047 0.000 1.196 153 Y CB 0.883 39.333 38.460 -0.016 0.000 1.137 153 Y HN 0.434 nan 8.280 nan 0.000 0.485 154 R N 6.973 127.519 120.500 0.076 0.000 2.391 154 R HA 0.260 4.600 4.340 -0.000 0.000 0.310 154 R C -0.346 176.132 176.300 0.296 0.000 1.174 154 R CA -0.446 55.745 56.100 0.151 0.000 1.118 154 R CB 0.631 30.963 30.300 0.054 0.000 1.134 154 R HN 0.714 nan 8.270 nan 0.000 0.524 155 M N 2.785 122.610 119.600 0.374 0.000 2.238 155 M HA 0.032 4.512 4.480 -0.000 0.000 0.347 155 M C 0.663 177.142 176.300 0.297 0.000 1.173 155 M CA 0.288 55.811 55.300 0.373 0.000 1.147 155 M CB 0.724 33.479 32.600 0.259 0.000 1.547 155 M HN 0.265 nan 8.290 nan 0.000 0.455 156 K N 3.050 123.666 120.400 0.361 0.000 2.202 156 K HA 0.210 4.529 4.320 -0.000 0.000 0.201 156 K C -0.266 176.426 176.600 0.153 0.000 1.051 156 K CA 0.667 57.095 56.287 0.235 0.000 0.977 156 K CB 0.199 32.849 32.500 0.251 0.000 0.792 156 K HN 0.539 nan 8.250 nan 0.000 0.469 157 V N 5.067 125.068 119.914 0.146 0.000 2.398 157 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 157 V C -2.396 173.744 176.094 0.076 0.000 1.014 157 V CA -1.707 60.649 62.300 0.094 0.000 0.838 157 V CB 1.969 33.841 31.823 0.083 0.000 1.018 157 V HN 0.069 nan 8.190 nan 0.000 0.432 158 P HA 0.206 nan 4.420 nan 0.000 0.276 158 P C -0.615 176.735 177.300 0.084 0.000 1.252 158 P CA -0.694 62.446 63.100 0.066 0.000 0.802 158 P CB 1.245 32.977 31.700 0.054 0.000 1.035 159 K N 1.856 122.298 120.400 0.071 0.000 2.167 159 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 159 K C -0.617 176.027 176.600 0.073 0.000 1.103 159 K CA -0.037 56.296 56.287 0.077 0.000 0.963 159 K CB -0.535 31.997 32.500 0.054 0.000 1.243 159 K HN 0.316 nan 8.250 nan 0.000 0.407 160 I N 3.736 124.366 120.570 0.099 0.000 2.802 160 I HA 0.257 4.427 4.170 -0.000 0.000 0.298 160 I C -0.530 175.663 176.117 0.127 0.000 1.176 160 I CA -1.016 60.342 61.300 0.096 0.000 1.025 160 I CB 2.065 40.121 38.000 0.093 0.000 1.243 160 I HN 0.134 nan 8.210 nan 0.000 0.424 161 V N 5.874 125.852 119.914 0.107 0.000 2.483 161 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 161 V C -0.311 175.858 176.094 0.125 0.000 1.035 161 V CA -0.558 61.815 62.300 0.122 0.000 0.896 161 V CB 2.042 33.913 31.823 0.080 0.000 0.986 161 V HN 0.408 nan 8.190 nan 0.000 0.447 162 L N 5.420 126.735 121.223 0.153 0.000 2.365 162 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 162 L C -0.615 176.317 176.870 0.103 0.000 1.000 162 L CA -0.214 54.700 54.840 0.123 0.000 0.819 162 L CB 1.867 43.974 42.059 0.080 0.000 1.284 162 L HN 0.404 nan 8.230 nan 0.000 0.418 163 L N 4.442 125.721 121.223 0.094 0.000 2.298 163 L HA 0.568 4.907 4.340 -0.000 0.000 0.284 163 L C -0.752 176.016 176.870 -0.170 0.000 1.013 163 L CA -0.358 54.477 54.840 -0.009 0.000 0.824 163 L CB 1.248 43.431 42.059 0.208 0.000 1.221 163 L HN 0.485 nan 8.230 nan 0.000 0.418 164 I N 3.269 123.622 120.570 -0.361 0.000 2.339 164 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 164 I C -0.502 175.274 176.117 -0.567 0.000 0.994 164 I CA -0.208 60.916 61.300 -0.294 0.000 1.191 164 I CB 1.130 39.023 38.000 -0.178 0.000 1.343 164 I HN 0.308 nan 8.210 nan 0.000 0.458 165 F N 4.229 124.168 119.950 -0.018 0.000 2.541 165 F HA 0.348 4.875 4.527 -0.000 0.000 0.331 165 F C 1.203 176.974 175.800 -0.048 0.000 1.057 165 F CA -0.766 57.209 58.000 -0.041 0.000 0.975 165 F CB 1.078 40.057 39.000 -0.034 0.000 1.246 165 F HN 0.087 nan 8.300 nan 0.000 0.484 166 V N 0.376 120.368 119.914 0.131 0.000 2.469 166 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 166 V C 2.057 178.202 176.094 0.085 0.000 1.064 166 V CA 2.237 64.583 62.300 0.077 0.000 1.066 166 V CB -1.055 30.815 31.823 0.078 0.000 0.667 166 V HN 0.897 nan 8.190 nan 0.000 0.461 167 S N 0.080 115.841 115.700 0.102 0.000 2.474 167 S HA 0.085 4.555 4.470 -0.000 0.000 0.235 167 S C 1.770 176.387 174.600 0.029 0.000 0.997 167 S CA 1.107 59.343 58.200 0.061 0.000 0.949 167 S CB 0.082 63.305 63.200 0.037 0.000 0.766 167 S HN 1.209 nan 8.310 nan 0.000 0.517 168 G N 0.613 109.426 108.800 0.021 0.000 2.179 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 168 G C -0.082 174.795 174.900 -0.038 0.000 0.990 168 G CA -0.045 44.996 45.100 -0.098 0.000 0.646 168 G HN 0.558 nan 8.290 nan 0.000 0.517 169 K N 0.702 121.138 120.400 0.060 0.000 2.205 169 K HA 0.623 4.943 4.320 -0.000 0.000 0.279 169 K C -0.005 176.737 176.600 0.237 0.000 1.027 169 K CA -0.309 56.030 56.287 0.087 0.000 0.932 169 K CB 1.263 33.772 32.500 0.015 0.000 1.032 169 K HN 0.172 nan 8.250 nan 0.000 0.466 170 I N 2.308 122.988 120.570 0.183 0.000 2.608 170 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 170 I C -0.268 175.971 176.117 0.204 0.000 1.049 170 I CA -1.048 60.388 61.300 0.227 0.000 1.063 170 I CB 1.663 39.781 38.000 0.196 0.000 1.248 170 I HN 0.227 nan 8.210 nan 0.000 0.424 171 V N 6.406 126.476 119.914 0.260 0.000 2.495 171 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 171 V C -0.089 176.099 176.094 0.156 0.000 1.031 171 V CA -0.483 61.938 62.300 0.202 0.000 0.871 171 V CB 2.419 34.406 31.823 0.273 0.000 0.988 171 V HN 0.472 nan 8.190 nan 0.000 0.432 172 I N 3.862 124.501 120.570 0.115 0.000 2.439 172 I HA 0.555 4.725 4.170 -0.000 0.000 0.285 172 I C -0.159 176.005 176.117 0.079 0.000 1.021 172 I CA -0.063 61.300 61.300 0.106 0.000 1.091 172 I CB 2.049 40.118 38.000 0.115 0.000 1.242 172 I HN 0.614 nan 8.210 nan 0.000 0.439 173 T N 3.115 117.713 114.554 0.073 0.000 2.883 173 T HA 0.695 5.044 4.350 -0.000 0.000 0.296 173 T C 0.467 175.193 174.700 0.043 0.000 1.117 173 T CA 0.371 62.501 62.100 0.051 0.000 1.006 173 T CB 1.776 70.672 68.868 0.046 0.000 1.191 173 T HN 0.958 nan 8.240 nan 0.000 0.508 174 G N 0.916 109.732 108.800 0.026 0.000 2.184 174 G HA2 0.098 4.058 3.960 -0.000 0.000 0.206 174 G HA3 0.098 4.058 3.960 -0.000 0.000 0.206 174 G C 0.321 175.228 174.900 0.012 0.000 0.995 174 G CA 0.115 45.227 45.100 0.020 0.000 0.651 174 G HN 1.235 nan 8.290 nan 0.000 0.511 175 A N 0.068 122.892 122.820 0.008 0.000 2.371 175 A HA 0.736 5.055 4.320 -0.000 0.000 0.257 175 A C 0.998 178.572 177.584 -0.016 0.000 1.089 175 A CA 0.697 52.731 52.037 -0.006 0.000 0.794 175 A CB 0.480 19.466 19.000 -0.023 0.000 1.029 175 A HN 0.301 nan 8.150 nan 0.000 0.488 176 K N 0.505 120.894 120.400 -0.019 0.000 2.374 176 K HA 0.256 4.576 4.320 -0.000 0.000 0.202 176 K C -0.651 175.936 176.600 -0.022 0.000 1.040 176 K CA 0.226 56.500 56.287 -0.022 0.000 1.085 176 K CB 0.336 32.822 32.500 -0.023 0.000 0.873 176 K HN 0.635 nan 8.250 nan 0.000 0.539 177 M N 0.414 119.993 119.600 -0.034 0.000 2.378 177 M HA 0.222 4.702 4.480 -0.000 0.000 0.289 177 M C 0.655 176.892 176.300 -0.105 0.000 1.136 177 M CA -0.445 54.828 55.300 -0.046 0.000 0.917 177 M CB 1.834 34.416 32.600 -0.030 0.000 1.669 177 M HN -0.013 nan 8.290 nan 0.000 0.461 178 R N 0.146 120.549 120.500 -0.161 0.000 2.159 178 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 178 R C 0.183 176.131 176.300 -0.587 0.000 1.131 178 R CA 1.857 57.731 56.100 -0.377 0.000 0.982 178 R CB -0.122 29.939 30.300 -0.398 0.000 0.868 178 R HN 0.458 nan 8.270 nan 0.000 0.453 179 D N 1.086 121.318 120.400 -0.280 0.000 2.264 179 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 179 D C 1.453 177.727 176.300 -0.042 0.000 0.966 179 D CA 1.151 55.084 54.000 -0.112 0.000 0.864 179 D CB -0.036 40.770 40.800 0.009 0.000 0.933 179 D HN 0.544 nan 8.370 nan 0.000 0.499 180 E N -0.139 120.023 120.200 -0.063 0.000 2.107 180 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 180 E C 1.896 178.507 176.600 0.018 0.000 0.982 180 E CA 1.030 57.428 56.400 -0.003 0.000 0.809 180 E CB -0.014 29.683 29.700 -0.005 0.000 0.756 180 E HN 0.161 nan 8.360 nan 0.000 0.459 181 T N 0.718 115.238 114.554 -0.056 0.000 2.708 181 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 181 T C 1.512 176.322 174.700 0.184 0.000 1.037 181 T CA 1.216 63.316 62.100 0.000 0.000 1.146 181 T CB -0.350 68.439 68.868 -0.132 0.000 0.865 181 T HN 0.164 nan 8.240 nan 0.000 0.435 182 Y N 1.518 121.900 120.300 0.137 0.000 2.181 182 Y HA 0.037 4.586 4.550 -0.000 0.000 0.288 182 Y C 2.471 178.485 175.900 0.189 0.000 1.146 182 Y CA 0.426 58.648 58.100 0.203 0.000 1.164 182 Y CB -0.809 37.771 38.460 0.200 0.000 0.982 182 Y HN 0.091 nan 8.280 nan 0.000 0.515 183 K N 0.636 121.193 120.400 0.262 0.000 2.057 183 K HA -0.033 4.286 4.320 -0.000 0.000 0.206 183 K C 2.212 178.887 176.600 0.125 0.000 1.050 183 K CA 1.276 57.654 56.287 0.151 0.000 0.935 183 K CB -0.547 32.009 32.500 0.094 0.000 0.715 183 K HN 0.129 nan 8.250 nan 0.000 0.439 184 A N -0.056 122.847 122.820 0.138 0.000 1.902 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 184 A C 2.160 179.812 177.584 0.114 0.000 1.181 184 A CA 1.494 53.593 52.037 0.103 0.000 0.623 184 A CB -0.887 18.180 19.000 0.111 0.000 0.818 184 A HN 0.472 nan 8.150 nan 0.000 0.443 185 F N 0.916 120.910 119.950 0.073 0.000 2.186 185 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 185 F C 2.136 177.991 175.800 0.091 0.000 1.090 185 F CA 1.908 59.955 58.000 0.079 0.000 1.307 185 F CB -0.039 39.031 39.000 0.117 0.000 1.019 185 F HN 0.209 nan 8.300 nan 0.000 0.489 186 E N 0.364 120.559 120.200 -0.007 0.000 2.152 186 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 186 E C 1.862 178.401 176.600 -0.101 0.000 0.983 186 E CA 0.830 57.168 56.400 -0.104 0.000 0.818 186 E CB -0.544 29.172 29.700 0.026 0.000 0.758 186 E HN 0.460 nan 8.360 nan 0.000 0.467 187 N N 0.824 119.483 118.700 -0.069 0.000 2.188 187 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 187 N C 1.830 177.246 175.510 -0.157 0.000 1.018 187 N CA 0.528 53.529 53.050 -0.082 0.000 0.858 187 N CB -0.191 38.260 38.487 -0.060 0.000 0.989 187 N HN 0.120 nan 8.380 nan 0.000 0.426 188 I N 0.055 120.491 120.570 -0.224 0.000 2.761 188 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 188 I C 1.827 177.777 176.117 -0.277 0.000 1.198 188 I CA 0.369 61.475 61.300 -0.323 0.000 1.482 188 I CB -0.315 37.467 38.000 -0.363 0.000 1.100 188 I HN 0.041 nan 8.210 nan 0.000 0.445 189 Y N 3.127 123.159 120.300 -0.446 0.000 2.081 189 Y HA -0.198 4.351 4.550 -0.000 0.000 0.280 189 Y C -0.583 175.227 175.900 -0.150 0.000 1.163 189 Y CA 2.321 60.185 58.100 -0.393 0.000 1.135 189 Y CB -1.782 36.354 38.460 -0.540 0.000 0.970 189 Y HN 0.214 nan 8.280 nan 0.000 0.498 190 P HA -0.162 nan 4.420 nan 0.000 0.218 190 P C 1.729 178.955 177.300 -0.124 0.000 1.148 190 P CA 1.960 64.996 63.100 -0.107 0.000 0.822 190 P CB -0.104 31.579 31.700 -0.028 0.000 0.784 191 V N 0.520 120.365 119.914 -0.115 0.000 2.379 191 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 191 V C 2.838 178.954 176.094 0.036 0.000 1.044 191 V CA 1.438 63.721 62.300 -0.028 0.000 1.036 191 V CB -1.295 30.419 31.823 -0.182 0.000 0.664 191 V HN -0.003 nan 8.190 nan 0.000 0.453 192 L N 0.060 121.240 121.223 -0.071 0.000 2.079 192 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 192 L C 2.587 179.545 176.870 0.147 0.000 1.081 192 L CA 1.621 56.492 54.840 0.052 0.000 0.752 192 L CB -0.783 41.252 42.059 -0.041 0.000 0.896 192 L HN 0.301 nan 8.230 nan 0.000 0.433 193 S N -0.503 115.140 115.700 -0.095 0.000 2.383 193 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 193 S C 1.898 176.330 174.600 -0.280 0.000 1.026 193 S CA 1.265 59.274 58.200 -0.318 0.000 0.981 193 S CB -0.148 62.826 63.200 -0.376 0.000 0.818 193 S HN 0.454 nan 8.310 nan 0.000 0.472 194 E N 0.200 120.265 120.200 -0.225 0.000 2.110 194 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 194 E C 0.092 176.341 176.600 -0.585 0.000 0.988 194 E CA 0.966 57.134 56.400 -0.387 0.000 0.804 194 E CB -0.034 29.431 29.700 -0.392 0.000 0.745 194 E HN 0.522 nan 8.360 nan 0.000 0.458 195 F N 0.783 120.710 119.950 -0.038 0.000 2.837 195 F HA 0.273 4.800 4.527 -0.000 0.000 0.298 195 F C 0.538 176.341 175.800 0.005 0.000 1.161 195 F CA -0.519 57.477 58.000 -0.006 0.000 1.353 195 F CB 0.249 39.261 39.000 0.019 0.000 0.951 195 F HN -0.161 nan 8.300 nan 0.000 0.508 196 R N 2.041 122.545 120.500 0.006 0.000 2.537 196 R HA 0.078 4.418 4.340 -0.000 0.000 0.280 196 R C 0.169 176.485 176.300 0.028 0.000 1.058 196 R CA -0.248 55.842 56.100 -0.015 0.000 1.057 196 R CB 0.513 30.576 30.300 -0.394 0.000 0.973 196 R HN 0.138 nan 8.270 nan 0.000 0.438 197 K N 5.226 125.683 120.400 0.095 0.000 2.312 197 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 197 K C -0.491 176.131 176.600 0.036 0.000 1.062 197 K CA -0.344 55.986 56.287 0.072 0.000 0.934 197 K CB 0.548 33.104 32.500 0.092 0.000 1.027 197 K HN 0.510 nan 8.250 nan 0.000 0.478 198 I N 0.000 120.579 120.570 0.015 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.300 61.300 0.000 0.000 1.566 198 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494