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 3gbx_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXLKREXN IADYDAELWQ AXEQEKVRQE EHIELIASEN YTSPRVXQAQ DATA SEQUENCE GSQLTNKYAX XXXXXXXXXX XXXVDVVEQL AIDRAKELFG ADYANVQPHS DATA SEQUENCE GSQANFAVYT ALLQPGDTVL GXNLAXXXXX XXXXXXXFSG KLYNIVPYGI DATA SEQUENCE DESGKIDYDE XAKLAKEHKP KXIIGGFSAY SGVVDWAKXR EIADSIGAYL DATA SEQUENCE FVDXAHVAGL IAAGVYPNPV PHAHVVTTTT HKTLAGPRGG LILAKGGDEE DATA SEQUENCE LYKKLNSAVF XXXXGGPLXH VIAGKAVALK EAXEPEFKVY QQQVAKNAKA DATA SEQUENCE XVEVFLNRGY KVVSGGTENH LFLLDLVDKN LTGKEADAAL GRANITVNKN DATA SEQUENCE SVPNDPKSPF VTSGIRIGSP AVTRRGFKEA EVKELAGWXC DVLDNINDEA DATA SEQUENCE TIERVKAKVL DICARFPVYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 -2 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 -2 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 -1 N N -0.220 118.466 118.700 -0.022 0.000 2.570 -1 N HA 0.501 5.240 4.740 -0.002 0.000 0.261 -1 N C -0.266 175.225 175.510 -0.031 0.000 1.540 -1 N CA 0.399 53.434 53.050 -0.026 0.000 0.959 -1 N CB 0.862 39.333 38.487 -0.026 0.000 1.449 -1 N HN 1.026 nan 8.380 nan 0.000 0.519 3 K N 1.551 121.921 120.400 -0.051 0.000 2.103 3 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 3 K C 1.750 178.316 176.600 -0.056 0.000 1.048 3 K CA 1.901 58.157 56.287 -0.053 0.000 0.930 3 K CB 0.045 32.520 32.500 -0.042 0.000 0.716 3 K HN 0.630 nan 8.250 nan 0.000 0.444 4 R N 1.933 122.403 120.500 -0.049 0.000 2.115 4 R HA -0.074 4.265 4.340 -0.002 0.000 0.226 4 R C 1.048 177.312 176.300 -0.060 0.000 1.100 4 R CA 0.919 56.989 56.100 -0.051 0.000 0.980 4 R CB -0.232 30.045 30.300 -0.040 0.000 0.875 4 R HN 0.332 nan 8.270 nan 0.000 0.445 8 I N -0.351 120.125 120.570 -0.158 0.000 2.286 8 I HA -0.072 4.097 4.170 -0.002 0.000 0.245 8 I C 2.383 178.373 176.117 -0.211 0.000 1.104 8 I CA 1.484 62.752 61.300 -0.054 0.000 1.397 8 I CB -0.509 37.559 38.000 0.112 0.000 1.072 8 I HN 0.797 nan 8.210 nan 0.000 0.417 9 A N 1.193 123.572 122.820 -0.736 0.000 1.972 9 A HA -0.286 4.032 4.320 -0.002 0.000 0.219 9 A C 1.894 179.259 177.584 -0.366 0.000 1.169 9 A CA 2.266 53.730 52.037 -0.955 0.000 0.635 9 A CB -0.815 17.217 19.000 -1.614 0.000 0.810 9 A HN 0.623 nan 8.150 nan 0.000 0.446 10 D N -3.349 116.908 120.400 -0.239 0.000 2.317 10 D HA -0.146 4.492 4.640 -0.002 0.000 0.211 10 D C 1.429 177.745 176.300 0.026 0.000 0.966 10 D CA 1.248 55.193 54.000 -0.092 0.000 0.876 10 D CB -0.176 40.581 40.800 -0.072 0.000 0.927 10 D HN 0.508 nan 8.370 nan 0.000 0.519 11 Y N -0.379 119.857 120.300 -0.107 0.000 2.638 11 Y HA 0.247 4.796 4.550 -0.002 0.000 0.275 11 Y C -0.263 175.622 175.900 -0.025 0.000 1.122 11 Y CA -0.040 58.026 58.100 -0.058 0.000 1.266 11 Y CB 0.896 39.323 38.460 -0.056 0.000 1.317 11 Y HN -0.127 nan 8.280 nan 0.000 0.501 12 D N 0.652 121.039 120.400 -0.023 0.000 2.443 12 D HA 0.360 4.999 4.640 -0.002 0.000 0.281 12 D C 0.840 177.176 176.300 0.060 0.000 1.210 12 D CA 0.432 54.397 54.000 -0.058 0.000 0.875 12 D CB 0.914 41.749 40.800 0.057 0.000 1.125 12 D HN 0.347 nan 8.370 nan 0.000 0.503 13 A N 2.402 125.239 122.820 0.028 0.000 1.908 13 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 13 A C 1.891 179.549 177.584 0.123 0.000 1.181 13 A CA 1.336 53.436 52.037 0.105 0.000 0.627 13 A CB -0.235 18.797 19.000 0.053 0.000 0.818 13 A HN 0.549 nan 8.150 nan 0.000 0.445 14 E N -0.908 119.327 120.200 0.058 0.000 2.058 14 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 14 E C 1.975 178.616 176.600 0.067 0.000 0.997 14 E CA 1.350 57.779 56.400 0.047 0.000 0.801 14 E CB -0.281 29.428 29.700 0.015 0.000 0.746 14 E HN 0.518 nan 8.360 nan 0.000 0.450 15 L N 0.785 122.063 121.223 0.091 0.000 2.046 15 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 15 L C 2.017 178.985 176.870 0.164 0.000 1.077 15 L CA 1.705 56.611 54.840 0.110 0.000 0.747 15 L CB -0.583 41.551 42.059 0.126 0.000 0.896 15 L HN 0.336 nan 8.230 nan 0.000 0.432 16 W N 0.351 121.655 121.300 0.007 0.000 2.335 16 W HA -0.294 4.365 4.660 -0.002 0.000 0.311 16 W C 2.300 178.823 176.519 0.007 0.000 1.213 16 W CA 1.863 59.213 57.345 0.010 0.000 1.274 16 W CB -0.134 29.333 29.460 0.012 0.000 1.148 16 W HN 0.341 nan 8.180 nan 0.000 0.498 17 Q N 0.446 120.263 119.800 0.028 0.000 2.096 17 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 17 Q C 1.544 177.468 176.000 -0.126 0.000 0.982 17 Q CA 1.466 57.220 55.803 -0.081 0.000 0.850 17 Q CB -0.659 28.083 28.738 0.007 0.000 0.901 17 Q HN 0.154 nan 8.270 nan 0.000 0.422 21 Q N 1.166 120.866 119.800 -0.166 0.000 2.226 21 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 21 Q C 1.819 177.780 176.000 -0.065 0.000 0.975 21 Q CA 1.777 57.528 55.803 -0.087 0.000 0.866 21 Q CB 0.053 28.752 28.738 -0.064 0.000 0.915 21 Q HN 0.070 nan 8.270 nan 0.000 0.440 22 E N 1.348 121.499 120.200 -0.082 0.000 2.107 22 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 22 E C 1.380 177.964 176.600 -0.027 0.000 0.982 22 E CA 1.292 57.660 56.400 -0.054 0.000 0.809 22 E CB 0.145 29.813 29.700 -0.053 0.000 0.756 22 E HN 0.179 nan 8.360 nan 0.000 0.459 23 K N -0.277 120.091 120.400 -0.053 0.000 2.057 23 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 23 K C 2.125 178.736 176.600 0.019 0.000 1.049 23 K CA 1.418 57.695 56.287 -0.017 0.000 0.931 23 K CB -0.192 32.270 32.500 -0.064 0.000 0.714 23 K HN 0.010 nan 8.250 nan 0.000 0.440 24 V N 1.420 121.334 119.914 0.000 0.000 2.295 24 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 24 V C 2.433 178.586 176.094 0.098 0.000 1.049 24 V CA 1.731 64.054 62.300 0.038 0.000 1.024 24 V CB -0.487 31.349 31.823 0.021 0.000 0.648 24 V HN 0.326 nan 8.190 nan 0.000 0.447 25 R N -0.251 120.293 120.500 0.073 0.000 2.083 25 R HA -0.223 4.116 4.340 -0.002 0.000 0.237 25 R C 2.382 178.755 176.300 0.122 0.000 1.137 25 R CA 2.013 58.152 56.100 0.066 0.000 0.951 25 R CB -0.241 29.986 30.300 -0.122 0.000 0.851 25 R HN 0.592 nan 8.270 nan 0.000 0.434 26 Q N -0.491 119.378 119.800 0.114 0.000 2.170 26 Q HA -0.212 4.127 4.340 -0.002 0.000 0.203 26 Q C 1.819 177.928 176.000 0.180 0.000 0.976 26 Q CA 1.720 57.647 55.803 0.206 0.000 0.858 26 Q CB 0.065 28.956 28.738 0.254 0.000 0.907 26 Q HN 0.347 nan 8.270 nan 0.000 0.433 27 E N 0.977 121.254 120.200 0.129 0.000 2.122 27 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 27 E C 1.049 177.730 176.600 0.135 0.000 0.977 27 E CA 0.986 57.439 56.400 0.089 0.000 0.820 27 E CB 0.248 29.986 29.700 0.064 0.000 0.770 27 E HN 0.253 nan 8.360 nan 0.000 0.462 28 E N -0.759 119.549 120.200 0.180 0.000 2.474 28 E HA 0.063 4.411 4.350 -0.002 0.000 0.195 28 E C -0.228 176.415 176.600 0.073 0.000 1.039 28 E CA -0.036 56.441 56.400 0.128 0.000 0.881 28 E CB 0.266 30.023 29.700 0.096 0.000 0.970 28 E HN 0.367 nan 8.360 nan 0.000 0.486 29 H N 0.048 119.180 119.070 0.102 0.000 2.529 29 H HA 0.341 4.895 4.556 -0.002 0.000 0.348 29 H C -0.223 175.180 175.328 0.126 0.000 1.152 29 H CA -0.740 55.371 56.048 0.106 0.000 1.202 29 H CB 1.932 31.744 29.762 0.083 0.000 1.562 29 H HN -0.052 nan 8.280 nan 0.000 0.515 30 I N 2.564 123.269 120.570 0.223 0.000 2.322 30 I HA -0.033 4.136 4.170 -0.002 0.000 0.292 30 I C 0.303 176.490 176.117 0.117 0.000 1.060 30 I CA -0.112 61.285 61.300 0.161 0.000 1.309 30 I CB 0.566 38.695 38.000 0.216 0.000 1.415 30 I HN 0.460 nan 8.210 nan 0.000 0.492 31 E N 7.444 127.682 120.200 0.064 0.000 2.046 31 E HA 0.272 4.620 4.350 -0.002 0.000 0.279 31 E C -0.263 176.316 176.600 -0.036 0.000 0.989 31 E CA -0.021 56.390 56.400 0.019 0.000 0.798 31 E CB 0.679 30.369 29.700 -0.016 0.000 1.086 31 E HN 0.575 nan 8.360 nan 0.000 0.399 32 L N 5.001 126.208 121.223 -0.027 0.000 2.906 32 L HA 0.367 4.705 4.340 -0.002 0.000 0.255 32 L C 0.220 177.039 176.870 -0.085 0.000 1.166 32 L CA -0.366 54.440 54.840 -0.056 0.000 0.977 32 L CB 0.157 42.190 42.059 -0.043 0.000 1.313 32 L HN 0.562 nan 8.230 nan 0.000 0.549 33 I N 1.093 121.621 120.570 -0.069 0.000 2.587 33 I HA -0.068 4.101 4.170 -0.002 0.000 0.284 33 I C 1.647 177.727 176.117 -0.063 0.000 1.134 33 I CA 0.033 61.290 61.300 -0.071 0.000 1.410 33 I CB 1.388 39.358 38.000 -0.050 0.000 1.392 33 I HN 0.177 nan 8.210 nan 0.000 0.545 34 A N 4.654 127.432 122.820 -0.070 0.000 2.070 34 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 34 A C 2.144 179.760 177.584 0.052 0.000 1.159 34 A CA 1.855 53.883 52.037 -0.015 0.000 0.656 34 A CB -0.428 18.523 19.000 -0.082 0.000 0.800 34 A HN 0.820 nan 8.150 nan 0.000 0.453 35 S N -0.739 114.969 115.700 0.014 0.000 2.575 35 S HA 0.120 4.589 4.470 -0.002 0.000 0.215 35 S C 0.371 174.956 174.600 -0.025 0.000 0.966 35 S CA -0.303 57.895 58.200 -0.002 0.000 0.911 35 S CB 0.059 63.270 63.200 0.019 0.000 0.780 35 S HN 0.477 nan 8.310 nan 0.000 0.514 36 E N 2.088 122.261 120.200 -0.044 0.000 2.319 36 E HA 0.505 4.854 4.350 -0.002 0.000 0.268 36 E C -0.432 176.069 176.600 -0.164 0.000 1.050 36 E CA -0.288 56.054 56.400 -0.095 0.000 0.878 36 E CB 0.862 30.480 29.700 -0.137 0.000 1.066 36 E HN 0.257 nan 8.360 nan 0.000 0.406 37 N N 0.293 118.846 118.700 -0.245 0.000 3.179 37 N HA 0.223 4.962 4.740 -0.002 0.000 0.250 37 N C -1.926 173.336 175.510 -0.413 0.000 1.507 37 N CA -0.472 52.399 53.050 -0.298 0.000 0.883 37 N CB 0.805 39.261 38.487 -0.050 0.000 1.435 37 N HN 0.234 nan 8.380 nan 0.000 0.532 38 Y N 0.214 120.532 120.300 0.030 0.000 2.376 38 Y HA 0.325 4.874 4.550 -0.002 0.000 0.326 38 Y C 0.853 176.802 175.900 0.083 0.000 0.970 38 Y CA -0.459 57.670 58.100 0.048 0.000 1.248 38 Y CB 1.430 39.812 38.460 -0.130 0.000 1.117 38 Y HN 0.252 nan 8.280 nan 0.000 0.476 39 T N 2.185 116.911 114.554 0.287 0.000 2.868 39 T HA 0.272 4.621 4.350 -0.002 0.000 0.292 39 T C 0.479 175.352 174.700 0.288 0.000 1.028 39 T CA -0.449 61.782 62.100 0.219 0.000 1.059 39 T CB 0.329 69.289 68.868 0.154 0.000 0.991 39 T HN 0.763 nan 8.240 nan 0.000 0.531 40 S N 3.975 119.790 115.700 0.190 0.000 2.593 40 S HA 0.266 4.734 4.470 -0.002 0.000 0.269 40 S C -1.458 173.249 174.600 0.177 0.000 1.334 40 S CA -1.030 57.291 58.200 0.201 0.000 1.015 40 S CB 0.719 63.984 63.200 0.109 0.000 0.912 40 S HN 0.611 nan 8.310 nan 0.000 0.541 41 P HA -0.067 nan 4.420 nan 0.000 0.225 41 P C 1.053 178.378 177.300 0.042 0.000 1.148 41 P CA 0.964 64.099 63.100 0.059 0.000 0.779 41 P CB 0.041 31.774 31.700 0.055 0.000 0.780 42 R N -0.380 120.151 120.500 0.052 0.000 2.073 42 R HA 0.039 4.378 4.340 -0.002 0.000 0.229 42 R C 1.259 177.578 176.300 0.032 0.000 1.120 42 R CA 0.374 56.495 56.100 0.035 0.000 0.967 42 R CB -0.803 29.515 30.300 0.030 0.000 0.862 42 R HN 0.058 nan 8.270 nan 0.000 0.436 46 A N 1.386 124.228 122.820 0.036 0.000 1.877 46 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 46 A C 1.781 179.416 177.584 0.085 0.000 1.186 46 A CA 1.823 53.889 52.037 0.049 0.000 0.620 46 A CB -0.502 18.520 19.000 0.036 0.000 0.822 46 A HN 0.537 nan 8.150 nan 0.000 0.443 47 Q N -1.029 118.818 119.800 0.079 0.000 2.291 47 Q HA -0.065 4.273 4.340 -0.002 0.000 0.205 47 Q C 1.747 177.845 176.000 0.164 0.000 0.970 47 Q CA 0.872 56.755 55.803 0.134 0.000 0.876 47 Q CB -0.246 28.534 28.738 0.069 0.000 0.935 47 Q HN 0.670 nan 8.270 nan 0.000 0.455 48 G N 0.812 109.662 108.800 0.083 0.000 3.088 48 G HA2 0.004 3.963 3.960 -0.002 0.000 0.212 48 G HA3 0.004 3.963 3.960 -0.002 0.000 0.212 48 G C 0.419 175.331 174.900 0.021 0.000 1.173 48 G CA 0.115 45.243 45.100 0.047 0.000 0.779 48 G HN 0.278 nan 8.290 nan 0.000 0.540 49 S N -1.200 114.520 115.700 0.033 0.000 2.707 49 S HA 0.265 4.733 4.470 -0.002 0.000 0.276 49 S C 0.977 175.560 174.600 -0.029 0.000 1.179 49 S CA -0.494 57.712 58.200 0.010 0.000 0.992 49 S CB 1.417 64.636 63.200 0.031 0.000 1.030 49 S HN 0.184 nan 8.310 nan 0.000 0.554 50 Q N -0.208 119.575 119.800 -0.028 0.000 2.488 50 Q HA 0.153 4.492 4.340 -0.002 0.000 0.211 50 Q C 1.524 177.495 176.000 -0.048 0.000 0.967 50 Q CA 0.320 56.095 55.803 -0.047 0.000 0.926 50 Q CB -0.590 28.129 28.738 -0.032 0.000 0.992 50 Q HN 0.648 nan 8.270 nan 0.000 0.506 51 L N -0.188 121.024 121.223 -0.019 0.000 2.353 51 L HA -0.179 4.159 4.340 -0.002 0.000 0.220 51 L C 2.460 179.306 176.870 -0.040 0.000 1.133 51 L CA 0.973 55.820 54.840 0.012 0.000 0.798 51 L CB -0.487 41.621 42.059 0.081 0.000 0.922 51 L HN 0.240 nan 8.230 nan 0.000 0.445 52 T N -0.210 114.194 114.554 -0.251 0.000 2.849 52 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 52 T C 1.552 176.129 174.700 -0.204 0.000 1.066 52 T CA 1.461 63.240 62.100 -0.536 0.000 1.130 52 T CB -0.183 68.209 68.868 -0.792 0.000 0.864 52 T HN 0.358 nan 8.240 nan 0.000 0.481 53 N N 0.694 119.326 118.700 -0.113 0.000 2.467 53 N HA 0.064 4.803 4.740 -0.002 0.000 0.184 53 N C 0.389 175.898 175.510 -0.002 0.000 1.106 53 N CA 0.303 53.320 53.050 -0.055 0.000 0.892 53 N CB 0.040 38.501 38.487 -0.045 0.000 0.969 53 N HN 0.300 nan 8.380 nan 0.000 0.454 54 K N 1.023 121.434 120.400 0.017 0.000 2.248 54 K HA 0.082 4.401 4.320 -0.002 0.000 0.281 54 K C -1.042 175.626 176.600 0.113 0.000 1.054 54 K CA -0.500 55.819 56.287 0.053 0.000 0.903 54 K CB -0.028 32.494 32.500 0.036 0.000 1.077 54 K HN 0.097 nan 8.250 nan 0.000 0.474 55 Y N 3.497 123.785 120.300 -0.021 0.000 2.359 55 Y HA 0.471 5.020 4.550 -0.002 0.000 0.334 55 Y C -0.522 175.364 175.900 -0.023 0.000 1.058 55 Y CA -0.522 57.562 58.100 -0.027 0.000 1.244 55 Y CB 0.583 39.024 38.460 -0.032 0.000 1.187 55 Y HN 0.713 nan 8.280 nan 0.000 0.510 72 D N 1.209 121.598 120.400 -0.018 0.000 2.144 72 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 72 D C 1.928 178.220 176.300 -0.013 0.000 0.984 72 D CA 2.243 56.233 54.000 -0.017 0.000 0.834 72 D CB 0.459 41.246 40.800 -0.022 0.000 0.955 72 D HN 0.451 nan 8.370 nan 0.000 0.465 73 V N 0.729 120.636 119.914 -0.012 0.000 2.343 73 V HA -0.219 3.899 4.120 -0.002 0.000 0.247 73 V C 2.851 178.940 176.094 -0.009 0.000 1.051 73 V CA 1.063 63.356 62.300 -0.011 0.000 1.036 73 V CB -0.401 31.417 31.823 -0.009 0.000 0.654 73 V HN 0.108 nan 8.190 nan 0.000 0.451 74 V N -0.104 119.808 119.914 -0.004 0.000 2.287 74 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 74 V C 2.452 178.544 176.094 -0.004 0.000 1.053 74 V CA 2.437 64.737 62.300 -0.000 0.000 1.027 74 V CB -0.559 31.270 31.823 0.010 0.000 0.646 74 V HN 0.653 nan 8.190 nan 0.000 0.447 75 E N -0.376 119.822 120.200 -0.004 0.000 2.077 75 E HA -0.301 4.048 4.350 -0.002 0.000 0.193 75 E C 2.251 178.838 176.600 -0.023 0.000 0.989 75 E CA 1.356 57.751 56.400 -0.009 0.000 0.800 75 E CB -0.032 29.665 29.700 -0.005 0.000 0.746 75 E HN 0.543 nan 8.360 nan 0.000 0.452 76 Q N 0.467 120.254 119.800 -0.022 0.000 2.167 76 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 76 Q C 2.028 178.010 176.000 -0.030 0.000 0.970 76 Q CA 1.081 56.866 55.803 -0.029 0.000 0.855 76 Q CB -0.098 28.626 28.738 -0.023 0.000 0.911 76 Q HN 0.363 nan 8.270 nan 0.000 0.438 77 L N -0.653 120.556 121.223 -0.023 0.000 2.046 77 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 77 L C 2.307 179.160 176.870 -0.029 0.000 1.077 77 L CA 1.072 55.897 54.840 -0.024 0.000 0.747 77 L CB -0.704 41.343 42.059 -0.019 0.000 0.896 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 A N 0.323 123.126 122.820 -0.028 0.000 1.873 78 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 78 A C 2.203 179.763 177.584 -0.041 0.000 1.186 78 A CA 1.419 53.439 52.037 -0.029 0.000 0.616 78 A CB -0.626 18.360 19.000 -0.022 0.000 0.823 78 A HN 0.318 nan 8.150 nan 0.000 0.442 79 I N -0.004 120.532 120.570 -0.056 0.000 2.163 79 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 79 I C 1.879 177.955 176.117 -0.070 0.000 1.085 79 I CA 1.641 62.890 61.300 -0.086 0.000 1.347 79 I CB -0.420 37.518 38.000 -0.104 0.000 1.044 79 I HN 0.250 nan 8.210 nan 0.000 0.408 80 D N 0.552 120.920 120.400 -0.052 0.000 2.117 80 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 80 D C 2.357 178.634 176.300 -0.038 0.000 0.982 80 D CA 1.131 55.106 54.000 -0.042 0.000 0.828 80 D CB -0.198 40.582 40.800 -0.033 0.000 0.967 80 D HN 0.266 nan 8.370 nan 0.000 0.464 81 R N 0.545 121.021 120.500 -0.040 0.000 2.115 81 R HA 0.065 4.404 4.340 -0.002 0.000 0.230 81 R C 2.216 178.490 176.300 -0.043 0.000 1.111 81 R CA 1.041 57.111 56.100 -0.050 0.000 0.976 81 R CB -0.149 30.118 30.300 -0.055 0.000 0.870 81 R HN 0.085 nan 8.270 nan 0.000 0.445 82 A N 1.612 124.427 122.820 -0.009 0.000 1.898 82 A HA -0.170 4.148 4.320 -0.002 0.000 0.216 82 A C 1.858 179.499 177.584 0.095 0.000 1.181 82 A CA 1.293 53.375 52.037 0.075 0.000 0.620 82 A CB -0.200 18.832 19.000 0.052 0.000 0.819 82 A HN 0.174 nan 8.150 nan 0.000 0.442 83 K N -0.497 119.914 120.400 0.018 0.000 2.057 83 K HA -0.176 4.142 4.320 -0.002 0.000 0.207 83 K C 2.148 178.757 176.600 0.016 0.000 1.049 83 K CA 1.537 57.835 56.287 0.019 0.000 0.931 83 K CB -0.144 32.344 32.500 -0.020 0.000 0.714 83 K HN 0.699 nan 8.250 nan 0.000 0.440 84 E N 0.949 121.137 120.200 -0.020 0.000 2.051 84 E HA -0.211 4.137 4.350 -0.002 0.000 0.192 84 E C 2.051 178.604 176.600 -0.078 0.000 0.991 84 E CA 0.828 57.205 56.400 -0.039 0.000 0.799 84 E CB 0.019 29.690 29.700 -0.049 0.000 0.748 84 E HN 0.092 nan 8.360 nan 0.000 0.449 85 L N -0.159 120.973 121.223 -0.152 0.000 2.042 85 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 85 L C 1.541 178.155 176.870 -0.428 0.000 1.076 85 L CA 1.756 56.383 54.840 -0.356 0.000 0.749 85 L CB -0.261 41.451 42.059 -0.578 0.000 0.893 85 L HN 0.171 nan 8.230 nan 0.000 0.432 86 F N -0.421 119.523 119.950 -0.010 0.000 2.678 86 F HA 0.425 4.951 4.527 -0.002 0.000 0.305 86 F C 1.650 177.450 175.800 -0.001 0.000 1.090 86 F CA 0.116 58.116 58.000 -0.000 0.000 1.272 86 F CB -0.356 38.635 39.000 -0.014 0.000 1.060 86 F HN 0.109 nan 8.300 nan 0.000 0.576 87 G N 1.430 110.300 108.800 0.116 0.000 2.295 87 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.287 87 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.287 87 G C 0.159 175.104 174.900 0.075 0.000 1.055 87 G CA 0.103 45.248 45.100 0.075 0.000 0.922 87 G HN 0.654 nan 8.290 nan 0.000 0.503 88 A N -0.402 122.466 122.820 0.080 0.000 2.303 88 A HA 0.710 5.029 4.320 -0.002 0.000 0.317 88 A C 0.990 178.594 177.584 0.034 0.000 1.149 88 A CA 0.335 52.405 52.037 0.054 0.000 0.822 88 A CB 0.764 19.789 19.000 0.042 0.000 1.131 88 A HN 0.667 nan 8.150 nan 0.000 0.493 89 D N -1.101 119.327 120.400 0.046 0.000 2.339 89 D HA 0.113 4.752 4.640 -0.002 0.000 0.217 89 D C -0.266 176.031 176.300 -0.006 0.000 1.050 89 D CA 0.427 54.458 54.000 0.052 0.000 0.856 89 D CB -0.064 40.807 40.800 0.118 0.000 0.922 89 D HN 0.405 nan 8.370 nan 0.000 0.518 90 Y N 0.376 120.518 120.300 -0.263 0.000 2.441 90 Y HA 0.591 5.140 4.550 -0.002 0.000 0.334 90 Y C -1.918 173.816 175.900 -0.277 0.000 1.061 90 Y CA -1.203 56.627 58.100 -0.450 0.000 1.032 90 Y CB 1.612 39.388 38.460 -1.140 0.000 1.266 90 Y HN 0.054 nan 8.280 nan 0.000 0.441 91 A N 5.105 127.372 122.820 -0.922 0.000 2.486 91 A HA 0.600 4.919 4.320 -0.002 0.000 0.300 91 A C -1.940 175.131 177.584 -0.855 0.000 1.048 91 A CA -0.854 50.765 52.037 -0.696 0.000 0.696 91 A CB 1.610 20.428 19.000 -0.304 0.000 1.278 91 A HN 0.694 nan 8.150 nan 0.000 0.405 92 N N 1.609 119.966 118.700 -0.571 0.000 2.448 92 N HA 0.338 5.077 4.740 -0.002 0.000 0.279 92 N C -0.031 175.367 175.510 -0.187 0.000 1.025 92 N CA -0.067 52.771 53.050 -0.354 0.000 0.898 92 N CB 2.042 40.392 38.487 -0.229 0.000 1.303 92 N HN 0.866 nan 8.380 nan 0.000 0.495 93 V N 1.336 121.172 119.914 -0.130 0.000 3.542 93 V HA 0.223 4.342 4.120 -0.002 0.000 0.296 93 V C 1.283 177.360 176.094 -0.030 0.000 1.364 93 V CA 0.369 62.627 62.300 -0.071 0.000 1.118 93 V CB -0.071 31.721 31.823 -0.052 0.000 0.972 93 V HN 0.543 nan 8.190 nan 0.000 0.430 94 Q N 0.738 120.519 119.800 -0.032 0.000 2.269 94 Q HA 0.156 4.495 4.340 -0.002 0.000 0.201 94 Q C -1.456 174.514 176.000 -0.049 0.000 0.946 94 Q CA -0.035 55.793 55.803 0.041 0.000 0.877 94 Q CB -0.935 27.889 28.738 0.144 0.000 0.963 94 Q HN 0.562 nan 8.270 nan 0.000 0.472 95 P HA -0.088 nan 4.420 nan 0.000 0.266 95 P C -0.128 177.126 177.300 -0.077 0.000 1.195 95 P CA 0.489 63.440 63.100 -0.249 0.000 0.768 95 P CB 0.469 32.066 31.700 -0.171 0.000 0.838 96 H N -0.158 118.934 119.070 0.037 0.000 2.502 96 H HA 0.062 4.616 4.556 -0.002 0.000 0.283 96 H C 0.896 176.226 175.328 0.003 0.000 1.015 96 H CA 0.899 56.971 56.048 0.041 0.000 1.298 96 H CB 0.036 29.837 29.762 0.065 0.000 1.411 96 H HN 0.461 nan 8.280 nan 0.000 0.556 97 S N -2.215 113.547 115.700 0.102 0.000 2.625 97 S HA 0.454 4.923 4.470 -0.002 0.000 0.271 97 S C 1.299 175.929 174.600 0.050 0.000 1.161 97 S CA -0.391 57.852 58.200 0.071 0.000 0.820 97 S CB 1.448 64.690 63.200 0.070 0.000 1.137 97 S HN 0.096 nan 8.310 nan 0.000 0.470 98 G N 1.163 110.003 108.800 0.067 0.000 2.418 98 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.217 98 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.217 98 G C 1.277 176.217 174.900 0.066 0.000 1.158 98 G CA 1.106 46.235 45.100 0.048 0.000 0.771 98 G HN 0.742 nan 8.290 nan 0.000 0.545 99 S N 0.434 116.187 115.700 0.088 0.000 2.370 99 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 99 S C 2.414 177.085 174.600 0.119 0.000 1.033 99 S CA 1.645 59.919 58.200 0.123 0.000 1.011 99 S CB -0.230 63.042 63.200 0.120 0.000 0.852 99 S HN 0.432 nan 8.310 nan 0.000 0.457 100 Q N 0.978 120.815 119.800 0.062 0.000 2.119 100 Q HA 0.100 4.438 4.340 -0.002 0.000 0.201 100 Q C 2.377 178.401 176.000 0.041 0.000 0.972 100 Q CA 1.355 57.178 55.803 0.034 0.000 0.847 100 Q CB -0.507 28.202 28.738 -0.049 0.000 0.903 100 Q HN 0.567 nan 8.270 nan 0.000 0.433 101 A N 0.967 123.779 122.820 -0.013 0.000 1.883 101 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 101 A C 1.766 179.283 177.584 -0.112 0.000 1.186 101 A CA 1.851 53.851 52.037 -0.063 0.000 0.624 101 A CB -0.648 18.326 19.000 -0.043 0.000 0.822 101 A HN 0.333 nan 8.150 nan 0.000 0.444 102 N N -0.794 117.872 118.700 -0.057 0.000 2.084 102 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 102 N C 1.431 176.622 175.510 -0.532 0.000 1.030 102 N CA 1.600 54.502 53.050 -0.247 0.000 0.849 102 N CB -0.744 37.759 38.487 0.027 0.000 1.012 102 N HN 0.589 nan 8.380 nan 0.000 0.423 103 F N 1.595 121.422 119.950 -0.205 0.000 2.126 103 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 103 F C 2.109 177.851 175.800 -0.097 0.000 1.096 103 F CA 1.581 59.581 58.000 0.000 0.000 1.255 103 F CB -0.352 38.705 39.000 0.094 0.000 0.997 103 F HN 0.047 nan 8.300 nan 0.000 0.479 104 A N 0.205 122.926 122.820 -0.164 0.000 1.908 104 A HA -0.143 4.175 4.320 -0.002 0.000 0.218 104 A C 2.296 179.630 177.584 -0.418 0.000 1.181 104 A CA 2.119 53.979 52.037 -0.294 0.000 0.627 104 A CB -1.431 17.469 19.000 -0.166 0.000 0.818 104 A HN 0.320 nan 8.150 nan 0.000 0.445 105 V N -1.134 118.454 119.914 -0.544 0.000 2.295 105 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 105 V C 2.438 178.188 176.094 -0.574 0.000 1.049 105 V CA 1.990 63.875 62.300 -0.691 0.000 1.024 105 V CB -1.146 29.968 31.823 -1.181 0.000 0.648 105 V HN 0.641 nan 8.190 nan 0.000 0.447 106 Y N 1.555 121.595 120.300 -0.433 0.000 2.181 106 Y HA -0.217 4.332 4.550 -0.002 0.000 0.288 106 Y C 2.979 178.692 175.900 -0.312 0.000 1.146 106 Y CA 1.610 59.489 58.100 -0.368 0.000 1.164 106 Y CB -1.696 36.657 38.460 -0.179 0.000 0.982 106 Y HN 0.489 nan 8.280 nan 0.000 0.515 107 T N -2.759 111.662 114.554 -0.221 0.000 3.023 107 T HA 0.073 4.422 4.350 -0.002 0.000 0.266 107 T C 2.083 176.668 174.700 -0.191 0.000 1.093 107 T CA 0.753 62.720 62.100 -0.222 0.000 1.129 107 T CB -0.534 68.041 68.868 -0.488 0.000 0.899 107 T HN 0.242 nan 8.240 nan 0.000 0.491 108 A N 1.261 123.934 122.820 -0.247 0.000 1.929 108 A HA 0.342 4.660 4.320 -0.002 0.000 0.216 108 A C 2.243 179.700 177.584 -0.213 0.000 1.176 108 A CA 0.979 52.886 52.037 -0.217 0.000 0.628 108 A CB -0.459 18.388 19.000 -0.255 0.000 0.816 108 A HN 0.553 nan 8.150 nan 0.000 0.444 109 L N -1.614 119.449 121.223 -0.267 0.000 2.749 109 L HA 0.345 4.683 4.340 -0.002 0.000 0.242 109 L C -0.074 176.708 176.870 -0.146 0.000 1.103 109 L CA -0.104 54.547 54.840 -0.315 0.000 0.906 109 L CB 0.229 41.894 42.059 -0.655 0.000 1.228 109 L HN 0.167 nan 8.230 nan 0.000 0.517 110 L N -0.157 120.986 121.223 -0.133 0.000 2.322 110 L HA 0.446 4.785 4.340 -0.002 0.000 0.269 110 L C -0.385 176.509 176.870 0.040 0.000 1.012 110 L CA -0.741 54.043 54.840 -0.093 0.000 0.815 110 L CB 1.565 43.398 42.059 -0.377 0.000 1.295 110 L HN -0.046 nan 8.230 nan 0.000 0.438 111 Q N 1.031 120.886 119.800 0.092 0.000 2.235 111 Q HA 0.429 4.767 4.340 -0.002 0.000 0.256 111 Q C -2.388 173.769 176.000 0.261 0.000 0.951 111 Q CA -2.140 53.746 55.803 0.138 0.000 0.890 111 Q CB 1.522 30.306 28.738 0.078 0.000 1.279 111 Q HN 0.211 nan 8.270 nan 0.000 0.444 112 P HA -0.029 nan 4.420 nan 0.000 0.264 112 P C 0.559 177.895 177.300 0.060 0.000 1.183 112 P CA 1.335 64.458 63.100 0.038 0.000 0.763 112 P CB 0.327 32.001 31.700 -0.044 0.000 0.807 113 G N 1.799 110.623 108.800 0.041 0.000 2.179 113 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 113 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 113 G C 0.122 175.080 174.900 0.097 0.000 0.977 113 G CA -0.190 44.937 45.100 0.046 0.000 0.641 113 G HN 0.481 nan 8.290 nan 0.000 0.533 114 D N 0.927 121.429 120.400 0.170 0.000 2.400 114 D HA 0.433 5.072 4.640 -0.002 0.000 0.238 114 D C 0.855 177.194 176.300 0.065 0.000 1.157 114 D CA 0.723 54.778 54.000 0.090 0.000 0.889 114 D CB 0.648 41.472 40.800 0.041 0.000 1.199 114 D HN 0.095 nan 8.370 nan 0.000 0.436 115 T N 0.971 115.542 114.554 0.029 0.000 2.856 115 T HA 0.429 4.778 4.350 -0.002 0.000 0.292 115 T C -0.073 174.620 174.700 -0.011 0.000 0.980 115 T CA -0.523 61.584 62.100 0.012 0.000 1.091 115 T CB 0.846 69.730 68.868 0.026 0.000 0.936 115 T HN -0.016 nan 8.240 nan 0.000 0.503 116 V N 4.083 123.979 119.914 -0.030 0.000 2.735 116 V HA 0.508 4.626 4.120 -0.002 0.000 0.310 116 V C -0.695 175.386 176.094 -0.023 0.000 1.061 116 V CA -1.014 61.268 62.300 -0.031 0.000 0.913 116 V CB 2.006 33.777 31.823 -0.086 0.000 1.005 116 V HN 0.640 nan 8.190 nan 0.000 0.428 117 L N 3.820 125.049 121.223 0.010 0.000 2.272 117 L HA 0.915 5.253 4.340 -0.002 0.000 0.289 117 L C 0.371 177.260 176.870 0.032 0.000 1.032 117 L CA 0.568 55.413 54.840 0.007 0.000 0.810 117 L CB 0.944 43.023 42.059 0.033 0.000 1.205 117 L HN 0.795 nan 8.230 nan 0.000 0.422 121 L N 1.505 122.453 121.223 -0.459 0.000 2.395 121 L HA 0.710 5.048 4.340 -0.002 0.000 0.269 121 L C 1.059 177.818 176.870 -0.184 0.000 1.133 121 L CA -0.187 54.551 54.840 -0.171 0.000 0.812 121 L CB 0.218 42.302 42.059 0.042 0.000 1.125 121 L HN 0.758 nan 8.230 nan 0.000 0.452 136 S N 0.442 116.186 115.700 0.074 0.000 2.382 136 S HA -0.025 4.444 4.470 -0.002 0.000 0.228 136 S C 2.180 176.725 174.600 -0.092 0.000 1.027 136 S CA 1.501 59.694 58.200 -0.012 0.000 0.991 136 S CB -1.354 61.889 63.200 0.072 0.000 0.823 136 S HN 0.573 nan 8.310 nan 0.000 0.469 137 G N 1.358 110.128 108.800 -0.050 0.000 2.471 137 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.219 137 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.219 137 G C 1.518 176.341 174.900 -0.127 0.000 1.125 137 G CA 0.661 45.729 45.100 -0.055 0.000 0.775 137 G HN 0.451 nan 8.290 nan 0.000 0.548 138 K N -0.201 120.056 120.400 -0.238 0.000 2.211 138 K HA 0.186 4.505 4.320 -0.002 0.000 0.201 138 K C 2.137 178.484 176.600 -0.422 0.000 1.052 138 K CA 0.256 56.375 56.287 -0.281 0.000 0.973 138 K CB -0.105 32.235 32.500 -0.267 0.000 0.766 138 K HN 0.322 nan 8.250 nan 0.000 0.466 139 L N 0.147 120.953 121.223 -0.695 0.000 2.249 139 L HA 0.139 4.478 4.340 -0.002 0.000 0.207 139 L C -0.132 176.267 176.870 -0.785 0.000 1.090 139 L CA 0.893 55.214 54.840 -0.865 0.000 0.802 139 L CB 0.096 41.367 42.059 -1.313 0.000 0.947 139 L HN -0.046 nan 8.230 nan 0.000 0.453 140 Y N -1.547 118.621 120.300 -0.220 0.000 2.598 140 Y HA 0.404 4.952 4.550 -0.002 0.000 0.340 140 Y C 0.097 175.918 175.900 -0.131 0.000 1.038 140 Y CA -1.831 56.172 58.100 -0.163 0.000 1.100 140 Y CB 0.423 38.765 38.460 -0.196 0.000 1.281 140 Y HN -0.133 nan 8.280 nan 0.000 0.488 141 N N 1.950 120.697 118.700 0.078 0.000 2.521 141 N HA 0.194 4.933 4.740 -0.002 0.000 0.236 141 N C -1.474 174.028 175.510 -0.012 0.000 1.067 141 N CA -0.082 52.974 53.050 0.010 0.000 0.939 141 N CB -0.074 38.417 38.487 0.006 0.000 1.201 141 N HN 0.446 nan 8.380 nan 0.000 0.511 142 I N 3.905 124.459 120.570 -0.027 0.000 2.337 142 I HA 0.190 4.359 4.170 -0.002 0.000 0.291 142 I C -0.031 176.034 176.117 -0.087 0.000 1.046 142 I CA -0.718 60.555 61.300 -0.046 0.000 1.324 142 I CB 0.673 38.656 38.000 -0.028 0.000 1.409 142 I HN 0.139 nan 8.210 nan 0.000 0.494 143 V N 9.657 129.491 119.914 -0.134 0.000 2.394 143 V HA 0.346 4.465 4.120 -0.002 0.000 0.282 143 V C -2.180 173.828 176.094 -0.143 0.000 1.031 143 V CA -1.492 60.675 62.300 -0.223 0.000 0.881 143 V CB 1.627 33.156 31.823 -0.490 0.000 0.982 143 V HN 0.595 nan 8.190 nan 0.000 0.451 144 P HA 0.293 nan 4.420 nan 0.000 0.294 144 P C -1.348 175.907 177.300 -0.075 0.000 1.294 144 P CA -0.575 62.465 63.100 -0.101 0.000 0.827 144 P CB 0.591 32.215 31.700 -0.128 0.000 0.992 145 Y N 2.587 122.798 120.300 -0.149 0.000 2.365 145 Y HA 0.548 5.096 4.550 -0.003 0.000 0.340 145 Y C 0.337 176.112 175.900 -0.209 0.000 1.016 145 Y CA 0.035 58.045 58.100 -0.150 0.000 1.196 145 Y CB 0.439 38.814 38.460 -0.142 0.000 1.167 145 Y HN 0.501 nan 8.280 nan 0.000 0.509 146 G N 7.596 115.875 108.800 -0.869 0.000 2.335 146 G HA2 0.448 4.407 3.960 -0.002 0.000 0.314 146 G HA3 0.448 4.407 3.960 -0.002 0.000 0.314 146 G C -0.793 173.613 174.900 -0.822 0.000 1.129 146 G CA -0.804 43.898 45.100 -0.663 0.000 0.912 146 G HN 0.797 nan 8.290 nan 0.000 0.443 147 I N 2.405 122.662 120.570 -0.522 0.000 2.683 147 I HA -0.028 4.141 4.170 -0.002 0.000 0.286 147 I C 0.766 176.770 176.117 -0.188 0.000 1.175 147 I CA -0.003 61.129 61.300 -0.280 0.000 1.429 147 I CB 0.487 38.424 38.000 -0.106 0.000 1.371 147 I HN 0.348 nan 8.210 nan 0.000 0.569 148 D N 4.470 124.793 120.400 -0.128 0.000 2.393 148 D HA 0.000 4.639 4.640 -0.002 0.000 0.246 148 D C 1.132 177.414 176.300 -0.029 0.000 1.275 148 D CA -0.033 53.918 54.000 -0.081 0.000 0.979 148 D CB 0.613 41.381 40.800 -0.054 0.000 1.101 148 D HN 0.512 nan 8.370 nan 0.000 0.505 149 E N -0.480 119.707 120.200 -0.022 0.000 2.209 149 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 149 E C 1.919 178.527 176.600 0.014 0.000 0.993 149 E CA 1.271 57.670 56.400 -0.001 0.000 0.819 149 E CB 0.020 29.716 29.700 -0.006 0.000 0.745 149 E HN 0.386 nan 8.360 nan 0.000 0.477 150 S N -0.285 115.423 115.700 0.013 0.000 2.420 150 S HA -0.158 4.311 4.470 -0.002 0.000 0.237 150 S C 1.894 176.524 174.600 0.050 0.000 1.023 150 S CA 0.905 59.121 58.200 0.026 0.000 0.991 150 S CB -0.665 62.550 63.200 0.025 0.000 0.792 150 S HN 0.445 nan 8.310 nan 0.000 0.488 151 G N 0.787 109.627 108.800 0.067 0.000 2.168 151 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.257 151 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.257 151 G C -0.098 174.938 174.900 0.227 0.000 0.997 151 G CA 0.647 45.824 45.100 0.127 0.000 0.708 151 G HN 0.658 nan 8.290 nan 0.000 0.520 152 K N -0.454 120.056 120.400 0.184 0.000 2.371 152 K HA 0.564 4.882 4.320 -0.002 0.000 0.251 152 K C 0.398 177.078 176.600 0.133 0.000 0.934 152 K CA -1.083 55.345 56.287 0.234 0.000 0.798 152 K CB 1.944 34.519 32.500 0.124 0.000 1.204 152 K HN 0.148 nan 8.250 nan 0.000 0.427 153 I N 1.942 122.553 120.570 0.067 0.000 2.618 153 I HA -0.073 4.095 4.170 -0.002 0.000 0.284 153 I C 0.283 176.229 176.117 -0.284 0.000 1.146 153 I CA 0.388 61.556 61.300 -0.221 0.000 1.425 153 I CB 0.317 37.939 38.000 -0.629 0.000 1.383 153 I HN 0.469 nan 8.210 nan 0.000 0.562 154 D N 6.340 126.639 120.400 -0.169 0.000 2.427 154 D HA 0.125 4.764 4.640 -0.002 0.000 0.226 154 D C 0.364 176.505 176.300 -0.264 0.000 1.076 154 D CA -0.290 53.640 54.000 -0.117 0.000 0.849 154 D CB 0.715 41.541 40.800 0.043 0.000 1.052 154 D HN 0.329 nan 8.370 nan 0.000 0.515 155 Y N 1.651 121.897 120.300 -0.090 0.000 2.373 155 Y HA -0.104 4.444 4.550 -0.003 0.000 0.293 155 Y C 1.875 177.716 175.900 -0.098 0.000 1.129 155 Y CA 0.558 58.574 58.100 -0.140 0.000 1.226 155 Y CB 0.249 38.643 38.460 -0.111 0.000 1.000 155 Y HN 0.365 nan 8.280 nan 0.000 0.549 156 D N -0.017 120.429 120.400 0.077 0.000 2.117 156 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 156 D C 1.006 177.323 176.300 0.027 0.000 0.987 156 D CA 1.050 55.078 54.000 0.046 0.000 0.829 156 D CB -0.157 40.669 40.800 0.043 0.000 0.961 156 D HN 0.274 nan 8.370 nan 0.000 0.460 160 K N 0.796 121.212 120.400 0.027 0.000 2.057 160 K HA 0.146 4.465 4.320 -0.002 0.000 0.207 160 K C 1.710 178.334 176.600 0.040 0.000 1.049 160 K CA 1.601 57.904 56.287 0.027 0.000 0.931 160 K CB -0.271 32.245 32.500 0.027 0.000 0.714 160 K HN 0.516 nan 8.250 nan 0.000 0.440 161 L N 0.085 121.361 121.223 0.089 0.000 2.017 161 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 161 L C 2.440 179.415 176.870 0.175 0.000 1.073 161 L CA 1.300 56.245 54.840 0.175 0.000 0.745 161 L CB -0.623 41.581 42.059 0.242 0.000 0.894 161 L HN 0.258 nan 8.230 nan 0.000 0.432 162 A N -0.102 122.780 122.820 0.104 0.000 1.883 162 A HA -0.228 4.090 4.320 -0.002 0.000 0.217 162 A C 2.293 179.913 177.584 0.059 0.000 1.186 162 A CA 1.646 53.732 52.037 0.083 0.000 0.624 162 A CB -0.369 18.661 19.000 0.051 0.000 0.822 162 A HN 0.238 nan 8.150 nan 0.000 0.444 163 K N -0.470 119.948 120.400 0.029 0.000 2.097 163 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 163 K C 1.986 178.571 176.600 -0.026 0.000 1.049 163 K CA 1.549 57.838 56.287 0.003 0.000 0.933 163 K CB -0.265 32.233 32.500 -0.004 0.000 0.717 163 K HN 0.819 nan 8.250 nan 0.000 0.442 164 E N 0.046 120.208 120.200 -0.062 0.000 2.072 164 E HA -0.157 4.191 4.350 -0.002 0.000 0.190 164 E C 1.534 177.988 176.600 -0.243 0.000 0.982 164 E CA 0.903 57.187 56.400 -0.194 0.000 0.803 164 E CB 0.156 29.656 29.700 -0.333 0.000 0.755 164 E HN 0.376 nan 8.360 nan 0.000 0.453 165 H N -0.078 118.997 119.070 0.009 0.000 2.595 165 H HA 0.142 4.697 4.556 -0.001 0.000 0.265 165 H C 0.093 175.425 175.328 0.006 0.000 0.953 165 H CA 0.433 56.485 56.048 0.008 0.000 1.197 165 H CB 0.652 30.421 29.762 0.012 0.000 1.438 165 H HN -0.014 nan 8.280 nan 0.000 0.531 166 K N 1.068 121.528 120.400 0.101 0.000 3.451 166 K HA -0.113 4.206 4.320 -0.002 0.000 0.273 166 K C -2.556 174.078 176.600 0.058 0.000 0.944 166 K CA 0.082 56.403 56.287 0.056 0.000 0.734 166 K CB -1.597 30.919 32.500 0.027 0.000 1.437 166 K HN 0.471 nan 8.250 nan 0.000 0.454 167 P HA 0.073 nan 4.420 nan 0.000 0.272 167 P C 0.393 177.708 177.300 0.025 0.000 1.223 167 P CA -0.244 62.883 63.100 0.045 0.000 0.784 167 P CB 0.856 32.584 31.700 0.048 0.000 0.923 171 I N 4.774 125.431 120.570 0.144 0.000 2.330 171 I HA 0.527 4.695 4.170 -0.002 0.000 0.289 171 I C 0.728 176.876 176.117 0.053 0.000 1.001 171 I CA -0.258 61.096 61.300 0.089 0.000 1.193 171 I CB 1.682 39.760 38.000 0.130 0.000 1.345 171 I HN 0.643 nan 8.210 nan 0.000 0.461 172 G N 3.573 112.392 108.800 0.030 0.000 2.410 172 G HA2 0.725 4.684 3.960 -0.002 0.000 0.330 172 G HA3 0.725 4.684 3.960 -0.002 0.000 0.330 172 G C -0.246 174.758 174.900 0.174 0.000 1.142 172 G CA -0.679 44.543 45.100 0.204 0.000 0.902 172 G HN 0.980 nan 8.290 nan 0.000 0.491 173 G N -1.009 108.012 108.800 0.368 0.000 3.014 173 G HA2 0.429 4.388 3.960 -0.002 0.000 0.683 173 G HA3 0.429 4.388 3.960 -0.002 0.000 0.683 173 G C -1.365 173.786 174.900 0.419 0.000 1.271 173 G CA -0.560 44.772 45.100 0.386 0.000 0.843 173 G HN 1.445 nan 8.290 nan 0.000 0.612 174 F N 2.588 122.660 119.950 0.203 0.000 2.615 174 F HA 0.643 5.169 4.527 -0.002 0.000 0.312 174 F C 1.261 176.958 175.800 -0.172 0.000 1.119 174 F CA -0.207 57.825 58.000 0.053 0.000 0.979 174 F CB 1.907 40.922 39.000 0.024 0.000 1.266 174 F HN 0.966 nan 8.300 nan 0.000 0.444 175 S N 2.772 117.675 115.700 -1.330 0.000 2.442 175 S HA 0.067 4.536 4.470 -0.002 0.000 0.236 175 S C 1.010 175.020 174.600 -0.983 0.000 1.007 175 S CA 0.871 58.129 58.200 -1.570 0.000 0.965 175 S CB -0.211 62.332 63.200 -1.095 0.000 0.773 175 S HN 0.978 nan 8.310 nan 0.000 0.504 176 A N -0.252 121.926 122.820 -1.071 0.000 2.643 176 A HA 0.498 4.817 4.320 -0.002 0.000 0.295 176 A C -0.447 177.132 177.584 -0.009 0.000 1.065 176 A CA -0.646 51.132 52.037 -0.432 0.000 0.986 176 A CB -0.148 18.661 19.000 -0.319 0.000 1.212 176 A HN 0.591 nan 8.150 nan 0.000 0.516 177 Y N 0.977 121.237 120.300 -0.067 0.000 2.331 177 Y HA 0.365 4.914 4.550 -0.002 0.000 0.338 177 Y C 1.260 177.187 175.900 0.045 0.000 0.992 177 Y CA -0.003 58.152 58.100 0.092 0.000 1.121 177 Y CB 1.649 40.232 38.460 0.205 0.000 1.184 177 Y HN 0.273 nan 8.280 nan 0.000 0.469 178 S N 2.550 118.045 115.700 -0.342 0.000 2.575 178 S HA 0.276 4.745 4.470 -0.002 0.000 0.215 178 S C 0.744 175.076 174.600 -0.448 0.000 0.966 178 S CA 0.080 58.108 58.200 -0.286 0.000 0.911 178 S CB 0.001 63.127 63.200 -0.123 0.000 0.780 178 S HN 0.779 nan 8.310 nan 0.000 0.514 179 G N 0.745 108.868 108.800 -1.128 0.000 2.557 179 G HA2 0.550 4.509 3.960 -0.002 0.000 0.292 179 G HA3 0.550 4.509 3.960 -0.002 0.000 0.292 179 G C -0.915 173.808 174.900 -0.295 0.000 1.237 179 G CA -0.609 44.007 45.100 -0.806 0.000 0.978 179 G HN 0.265 nan 8.290 nan 0.000 0.498 180 V N 0.035 119.883 119.914 -0.110 0.000 2.427 180 V HA 0.310 4.429 4.120 -0.002 0.000 0.286 180 V C 0.132 176.173 176.094 -0.088 0.000 1.034 180 V CA -0.560 61.630 62.300 -0.183 0.000 0.893 180 V CB 1.473 33.040 31.823 -0.426 0.000 0.982 180 V HN 0.457 nan 8.190 nan 0.000 0.452 181 V N 3.401 123.165 119.914 -0.250 0.000 2.465 181 V HA 0.242 4.361 4.120 -0.002 0.000 0.279 181 V C 0.292 175.908 176.094 -0.796 0.000 1.045 181 V CA -0.512 61.511 62.300 -0.461 0.000 0.938 181 V CB 1.518 32.864 31.823 -0.794 0.000 0.986 181 V HN 0.862 nan 8.190 nan 0.000 0.467 182 D N 3.809 123.984 120.400 -0.374 0.000 2.470 182 D HA 0.118 4.756 4.640 -0.002 0.000 0.226 182 D C 0.713 176.828 176.300 -0.309 0.000 1.196 182 D CA -0.236 53.491 54.000 -0.456 0.000 0.979 182 D CB 0.280 40.713 40.800 -0.611 0.000 1.059 182 D HN 0.594 nan 8.370 nan 0.000 0.515 183 W N 2.835 124.062 121.300 -0.121 0.000 2.374 183 W HA -0.135 4.524 4.660 -0.002 0.000 0.288 183 W C 2.353 178.719 176.519 -0.254 0.000 1.218 183 W CA 0.421 57.706 57.345 -0.098 0.000 1.245 183 W CB -0.216 29.244 29.460 -0.000 0.000 1.126 183 W HN 0.461 nan 8.180 nan 0.000 0.545 184 A N 0.589 123.173 122.820 -0.393 0.000 1.902 184 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 184 A C 1.467 178.955 177.584 -0.160 0.000 1.181 184 A CA 1.265 53.039 52.037 -0.438 0.000 0.623 184 A CB -0.649 18.049 19.000 -0.503 0.000 0.818 184 A HN 0.076 nan 8.150 nan 0.000 0.443 188 E N 0.647 120.873 120.200 0.044 0.000 2.077 188 E HA -0.075 4.273 4.350 -0.002 0.000 0.193 188 E C 1.491 178.112 176.600 0.035 0.000 0.989 188 E CA 1.821 58.238 56.400 0.028 0.000 0.800 188 E CB -0.065 29.635 29.700 -0.000 0.000 0.746 188 E HN 0.468 nan 8.360 nan 0.000 0.452 189 I N 0.941 121.535 120.570 0.040 0.000 2.202 189 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 189 I C 2.612 178.762 176.117 0.055 0.000 1.091 189 I CA 0.971 62.297 61.300 0.042 0.000 1.368 189 I CB -0.369 37.658 38.000 0.046 0.000 1.058 189 I HN 0.178 nan 8.210 nan 0.000 0.410 190 A N 0.714 123.584 122.820 0.082 0.000 1.873 190 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 190 A C 1.976 179.605 177.584 0.075 0.000 1.193 190 A CA 2.398 54.495 52.037 0.100 0.000 0.629 190 A CB -0.771 18.334 19.000 0.176 0.000 0.826 190 A HN 0.359 nan 8.150 nan 0.000 0.447 191 D N -0.192 120.257 120.400 0.083 0.000 2.144 191 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 191 D C 2.386 178.701 176.300 0.027 0.000 0.984 191 D CA 1.714 55.749 54.000 0.059 0.000 0.834 191 D CB -0.385 40.450 40.800 0.057 0.000 0.955 191 D HN 0.591 nan 8.370 nan 0.000 0.465 192 S N 0.330 116.046 115.700 0.026 0.000 2.469 192 S HA -0.131 4.338 4.470 -0.002 0.000 0.238 192 S C 1.729 176.333 174.600 0.006 0.000 0.998 192 S CA 0.688 58.896 58.200 0.014 0.000 0.957 192 S CB -0.558 62.650 63.200 0.014 0.000 0.764 192 S HN 0.535 nan 8.310 nan 0.000 0.514 193 I N -3.981 116.592 120.570 0.006 0.000 4.102 193 I HA 0.619 4.787 4.170 -0.002 0.000 0.325 193 I C 0.983 177.084 176.117 -0.027 0.000 1.471 193 I CA -0.179 61.118 61.300 -0.004 0.000 1.133 193 I CB 0.065 38.069 38.000 0.007 0.000 1.184 193 I HN 0.193 nan 8.210 nan 0.000 0.451 194 G N 1.886 110.664 108.800 -0.037 0.000 2.249 194 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.273 194 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.273 194 G C 0.274 175.076 174.900 -0.163 0.000 1.036 194 G CA 0.245 45.291 45.100 -0.089 0.000 0.824 194 G HN 0.983 nan 8.290 nan 0.000 0.504 195 A N -0.816 121.939 122.820 -0.108 0.000 2.282 195 A HA 0.802 5.120 4.320 -0.002 0.000 0.319 195 A C 0.039 177.516 177.584 -0.180 0.000 1.121 195 A CA -0.758 51.200 52.037 -0.132 0.000 0.836 195 A CB 0.718 19.719 19.000 0.002 0.000 1.146 195 A HN 0.538 nan 8.150 nan 0.000 0.494 196 Y N -0.016 120.221 120.300 -0.105 0.000 2.411 196 Y HA 0.344 4.892 4.550 -0.002 0.000 0.333 196 Y C 0.303 176.310 175.900 0.179 0.000 1.186 196 Y CA 0.125 58.124 58.100 -0.169 0.000 1.381 196 Y CB 0.666 39.026 38.460 -0.167 0.000 1.273 196 Y HN 0.493 nan 8.280 nan 0.000 0.546 197 L N 5.516 127.144 121.223 0.676 0.000 2.265 197 L HA 0.423 4.762 4.340 -0.002 0.000 0.289 197 L C -1.435 175.701 176.870 0.443 0.000 1.033 197 L CA -0.672 54.434 54.840 0.443 0.000 0.814 197 L CB 0.058 42.307 42.059 0.318 0.000 1.203 197 L HN 0.438 nan 8.230 nan 0.000 0.423 198 F N 6.504 126.555 119.950 0.168 0.000 2.426 198 F HA 0.672 5.197 4.527 -0.002 0.000 0.348 198 F C -1.137 174.689 175.800 0.044 0.000 1.124 198 F CA -1.153 56.892 58.000 0.074 0.000 1.008 198 F CB 1.399 40.432 39.000 0.054 0.000 1.139 198 F HN 0.163 nan 8.300 nan 0.000 0.452 199 V N 6.409 126.204 119.914 -0.198 0.000 2.448 199 V HA 0.303 4.422 4.120 -0.002 0.000 0.295 199 V C -0.360 175.364 176.094 -0.617 0.000 1.025 199 V CA -0.647 61.363 62.300 -0.482 0.000 0.859 199 V CB 1.462 32.944 31.823 -0.570 0.000 0.988 199 V HN 0.783 nan 8.190 nan 0.000 0.431 203 H N 0.376 119.418 119.070 -0.048 0.000 2.547 203 H HA 0.140 4.695 4.556 -0.002 0.000 0.272 203 H C 1.435 176.734 175.328 -0.049 0.000 0.989 203 H CA 2.080 58.121 56.048 -0.012 0.000 1.214 203 H CB 0.445 30.229 29.762 0.037 0.000 1.389 203 H HN 0.750 nan 8.280 nan 0.000 0.577 204 V N -3.838 116.035 119.914 -0.067 0.000 3.372 204 V HA 0.506 4.625 4.120 -0.002 0.000 0.304 204 V C 1.984 177.988 176.094 -0.150 0.000 1.530 204 V CA 0.310 62.471 62.300 -0.232 0.000 1.080 204 V CB 0.146 31.654 31.823 -0.524 0.000 0.929 204 V HN 0.166 nan 8.190 nan 0.000 0.455 205 A N 1.983 124.762 122.820 -0.067 0.000 1.917 205 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 205 A C 2.247 179.977 177.584 0.242 0.000 1.182 205 A CA 2.551 54.635 52.037 0.078 0.000 0.633 205 A CB -1.149 17.867 19.000 0.027 0.000 0.819 205 A HN 0.905 nan 8.150 nan 0.000 0.448 206 G N -0.658 108.232 108.800 0.150 0.000 2.408 206 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.217 206 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.217 206 G C 1.313 176.322 174.900 0.181 0.000 1.150 206 G CA 1.070 46.332 45.100 0.271 0.000 0.776 206 G HN 0.358 nan 8.290 nan 0.000 0.542 207 L N 0.739 121.981 121.223 0.032 0.000 2.056 207 L HA 0.081 4.419 4.340 -0.002 0.000 0.207 207 L C 2.797 179.779 176.870 0.187 0.000 1.078 207 L CA 0.946 55.815 54.840 0.048 0.000 0.749 207 L CB -0.765 41.310 42.059 0.027 0.000 0.901 207 L HN 0.198 nan 8.230 nan 0.000 0.433 208 I N -0.519 120.199 120.570 0.247 0.000 2.163 208 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 208 I C 2.628 178.920 176.117 0.291 0.000 1.085 208 I CA 1.265 62.774 61.300 0.348 0.000 1.347 208 I CB -0.605 37.640 38.000 0.410 0.000 1.044 208 I HN 0.236 nan 8.210 nan 0.000 0.408 209 A N 0.772 123.753 122.820 0.268 0.000 1.948 209 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 209 A C 2.417 180.058 177.584 0.094 0.000 1.177 209 A CA 2.068 54.101 52.037 -0.007 0.000 0.636 209 A CB -0.794 18.179 19.000 -0.045 0.000 0.815 209 A HN 0.470 nan 8.150 nan 0.000 0.449 210 A N -2.081 120.862 122.820 0.205 0.000 2.206 210 A HA 0.392 4.711 4.320 -0.002 0.000 0.211 210 A C 1.903 179.552 177.584 0.110 0.000 1.158 210 A CA 1.261 53.397 52.037 0.165 0.000 0.761 210 A CB -0.938 18.115 19.000 0.088 0.000 0.801 210 A HN 1.965 nan 8.150 nan 0.000 0.473 211 G N -1.295 107.581 108.800 0.126 0.000 2.143 211 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.248 211 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.248 211 G C 0.908 175.877 174.900 0.115 0.000 0.991 211 G CA 0.952 46.124 45.100 0.119 0.000 0.689 211 G HN 1.620 nan 8.290 nan 0.000 0.522 212 V N -3.571 116.421 119.914 0.129 0.000 3.621 212 V HA 0.691 4.810 4.120 -0.002 0.000 0.285 212 V C 0.393 176.600 176.094 0.188 0.000 1.346 212 V CA 0.462 62.830 62.300 0.112 0.000 1.104 212 V CB -0.247 31.614 31.823 0.064 0.000 0.913 212 V HN 0.774 nan 8.190 nan 0.000 0.432 213 Y N 1.445 121.806 120.300 0.101 0.000 2.504 213 Y HA 0.726 5.274 4.550 -0.002 0.000 0.344 213 Y C -2.779 173.242 175.900 0.201 0.000 1.023 213 Y CA -2.532 55.650 58.100 0.137 0.000 1.020 213 Y CB 2.739 41.294 38.460 0.159 0.000 1.282 213 Y HN -0.031 nan 8.280 nan 0.000 0.454 214 P HA -0.005 nan 4.420 nan 0.000 0.268 214 P C -1.030 176.659 177.300 0.648 0.000 1.205 214 P CA 0.099 63.383 63.100 0.307 0.000 0.771 214 P CB 0.742 32.514 31.700 0.120 0.000 0.858 215 N N 3.610 122.597 118.700 0.478 0.000 2.444 215 N HA 0.126 4.864 4.740 -0.002 0.000 0.271 215 N C -1.509 174.167 175.510 0.275 0.000 1.069 215 N CA -2.303 50.967 53.050 0.365 0.000 0.965 215 N CB 0.601 39.251 38.487 0.271 0.000 1.092 215 N HN 0.253 nan 8.380 nan 0.000 0.476 216 P HA -0.001 nan 4.420 nan 0.000 0.245 216 P C 1.188 178.388 177.300 -0.166 0.000 1.206 216 P CA 0.215 63.010 63.100 -0.509 0.000 0.781 216 P CB 0.592 31.479 31.700 -1.355 0.000 0.994 217 V N 1.877 121.734 119.914 -0.095 0.000 2.392 217 V HA -0.131 3.987 4.120 -0.002 0.000 0.249 217 V C -0.485 175.564 176.094 -0.075 0.000 1.059 217 V CA 2.317 64.580 62.300 -0.062 0.000 1.051 217 V CB -2.338 29.481 31.823 -0.006 0.000 0.658 217 V HN 0.214 nan 8.190 nan 0.000 0.455 218 P HA 0.008 nan 4.420 nan 0.000 0.245 218 P C 0.908 177.929 177.300 -0.465 0.000 1.212 218 P CA 1.165 64.077 63.100 -0.314 0.000 0.774 218 P CB 0.017 31.468 31.700 -0.416 0.000 0.999 219 H N -1.821 117.250 119.070 0.001 0.000 2.657 219 H HA 0.370 4.925 4.556 -0.002 0.000 0.262 219 H C 0.928 176.225 175.328 -0.053 0.000 0.965 219 H CA -0.007 56.043 56.048 0.005 0.000 1.184 219 H CB -0.090 29.732 29.762 0.101 0.000 1.443 219 H HN -0.018 nan 8.280 nan 0.000 0.462 220 A N 0.927 123.777 122.820 0.051 0.000 2.332 220 A HA 0.179 4.498 4.320 -0.002 0.000 0.258 220 A C 0.501 178.066 177.584 -0.032 0.000 1.087 220 A CA -0.205 51.847 52.037 0.025 0.000 0.802 220 A CB 0.356 19.366 19.000 0.016 0.000 1.042 220 A HN 0.370 nan 8.150 nan 0.000 0.489 221 H N -0.465 118.687 119.070 0.136 0.000 2.395 221 H HA 0.223 4.777 4.556 -0.002 0.000 0.299 221 H C 0.446 175.820 175.328 0.076 0.000 1.070 221 H CA 1.885 58.008 56.048 0.125 0.000 1.356 221 H CB 0.153 30.036 29.762 0.203 0.000 1.401 221 H HN 0.340 nan 8.280 nan 0.000 0.524 222 V N 0.055 120.088 119.914 0.198 0.000 3.087 222 V HA 0.503 4.621 4.120 -0.002 0.000 0.306 222 V C -1.527 174.673 176.094 0.177 0.000 1.187 222 V CA -0.860 61.504 62.300 0.107 0.000 0.999 222 V CB 2.464 34.265 31.823 -0.037 0.000 1.049 222 V HN -0.099 nan 8.190 nan 0.000 0.431 223 V N 4.085 124.057 119.914 0.097 0.000 2.709 223 V HA 0.788 4.907 4.120 -0.002 0.000 0.308 223 V C 0.003 176.133 176.094 0.059 0.000 1.062 223 V CA 0.013 62.342 62.300 0.049 0.000 0.901 223 V CB 2.331 34.075 31.823 -0.131 0.000 1.003 223 V HN 1.126 nan 8.190 nan 0.000 0.425 224 T N -0.114 114.508 114.554 0.113 0.000 2.926 224 T HA 0.873 5.222 4.350 -0.002 0.000 0.289 224 T C -0.448 174.194 174.700 -0.097 0.000 1.054 224 T CA -0.756 61.362 62.100 0.030 0.000 1.015 224 T CB 2.206 71.167 68.868 0.155 0.000 1.167 224 T HN 0.829 nan 8.240 nan 0.000 0.526 225 T N 0.294 114.782 114.554 -0.110 0.000 2.786 225 T HA 0.606 4.955 4.350 -0.002 0.000 0.316 225 T C -0.665 173.985 174.700 -0.083 0.000 1.503 225 T CA -0.298 61.717 62.100 -0.142 0.000 1.019 225 T CB 1.351 70.088 68.868 -0.219 0.000 1.415 225 T HN 1.220 nan 8.240 nan 0.000 0.496 226 T N -0.109 114.394 114.554 -0.085 0.000 2.874 226 T HA 0.456 4.805 4.350 -0.002 0.000 0.281 226 T C 1.375 176.085 174.700 0.017 0.000 0.994 226 T CA 0.194 62.296 62.100 0.004 0.000 1.015 226 T CB 0.970 69.847 68.868 0.015 0.000 1.028 226 T HN 0.785 nan 8.240 nan 0.000 0.523 227 T N -2.234 112.387 114.554 0.112 0.000 3.086 227 T HA 0.050 4.398 4.350 -0.002 0.000 0.250 227 T C 1.342 176.129 174.700 0.144 0.000 1.074 227 T CA 0.238 62.400 62.100 0.103 0.000 0.988 227 T CB -0.440 68.478 68.868 0.083 0.000 0.988 227 T HN 0.916 nan 8.240 nan 0.000 0.530 228 H N 0.161 119.239 119.070 0.014 0.000 2.654 228 H HA 0.436 4.991 4.556 -0.002 0.000 0.264 228 H C 1.140 176.481 175.328 0.023 0.000 0.954 228 H CA -0.236 55.825 56.048 0.021 0.000 1.199 228 H CB 0.152 29.919 29.762 0.008 0.000 1.446 228 H HN 0.252 nan 8.280 nan 0.000 0.516 229 K N 1.122 121.323 120.400 -0.333 0.000 2.521 229 K HA 0.013 4.331 4.320 -0.002 0.000 0.182 229 K C 2.154 178.709 176.600 -0.076 0.000 1.096 229 K CA 1.103 57.241 56.287 -0.248 0.000 1.167 229 K CB -0.304 31.979 32.500 -0.362 0.000 1.596 229 K HN 0.247 nan 8.250 nan 0.000 0.467 230 T N 0.252 114.745 114.554 -0.102 0.000 2.962 230 T HA -0.045 4.304 4.350 -0.002 0.000 0.270 230 T C 1.890 176.691 174.700 0.169 0.000 1.088 230 T CA 0.868 62.940 62.100 -0.046 0.000 1.127 230 T CB -0.222 68.492 68.868 -0.257 0.000 0.883 230 T HN 0.141 nan 8.240 nan 0.000 0.493 231 L N 0.321 121.644 121.223 0.168 0.000 2.395 231 L HA 0.265 4.603 4.340 -0.002 0.000 0.218 231 L C 2.022 179.055 176.870 0.271 0.000 1.130 231 L CA 0.517 55.526 54.840 0.281 0.000 0.826 231 L CB -0.551 41.608 42.059 0.167 0.000 0.941 231 L HN 0.523 nan 8.230 nan 0.000 0.451 232 A N -0.375 122.568 122.820 0.206 0.000 2.887 232 A HA -0.155 4.163 4.320 -0.002 0.000 0.257 232 A C 0.849 178.514 177.584 0.134 0.000 1.372 232 A CA 0.641 52.785 52.037 0.178 0.000 0.879 232 A CB -2.317 16.826 19.000 0.238 0.000 1.082 232 A HN 0.471 nan 8.150 nan 0.000 0.703 233 G N -0.835 108.038 108.800 0.121 0.000 2.702 233 G HA2 0.728 4.687 3.960 -0.002 0.000 0.254 233 G HA3 0.728 4.687 3.960 -0.002 0.000 0.254 233 G C -2.338 172.626 174.900 0.107 0.000 1.380 233 G CA -0.721 44.434 45.100 0.091 0.000 1.042 233 G HN 0.415 nan 8.290 nan 0.000 0.557 234 P HA 0.240 nan 4.420 nan 0.000 0.274 234 P C -0.649 176.669 177.300 0.031 0.000 1.246 234 P CA -0.438 62.682 63.100 0.034 0.000 0.795 234 P CB 1.009 32.707 31.700 -0.003 0.000 1.006 235 R N 0.442 120.888 120.500 -0.090 0.000 2.442 235 R HA 0.581 4.920 4.340 -0.002 0.000 0.291 235 R C 0.824 177.076 176.300 -0.079 0.000 1.069 235 R CA 0.463 56.409 56.100 -0.257 0.000 1.022 235 R CB -0.101 29.939 30.300 -0.434 0.000 0.976 235 R HN 0.832 nan 8.270 nan 0.000 0.443 236 G N 0.400 109.209 108.800 0.015 0.000 2.316 236 G HA2 0.403 4.362 3.960 -0.002 0.000 0.296 236 G HA3 0.403 4.362 3.960 -0.002 0.000 0.296 236 G C -1.319 173.620 174.900 0.066 0.000 1.399 236 G CA -0.480 44.646 45.100 0.044 0.000 0.833 236 G HN 0.716 nan 8.290 nan 0.000 0.565 237 G N -1.379 107.443 108.800 0.036 0.000 2.537 237 G HA2 0.837 4.796 3.960 -0.002 0.000 0.323 237 G HA3 0.837 4.796 3.960 -0.002 0.000 0.323 237 G C -1.020 173.866 174.900 -0.025 0.000 1.207 237 G CA -0.871 44.232 45.100 0.006 0.000 0.976 237 G HN 0.897 nan 8.290 nan 0.000 0.487 238 L N -0.244 120.951 121.223 -0.048 0.000 2.505 238 L HA 0.492 4.831 4.340 -0.002 0.000 0.259 238 L C -1.063 175.756 176.870 -0.085 0.000 0.952 238 L CA -0.655 54.140 54.840 -0.074 0.000 0.840 238 L CB 2.583 44.598 42.059 -0.074 0.000 1.358 238 L HN 0.346 nan 8.230 nan 0.000 0.409 239 I N 3.085 123.601 120.570 -0.090 0.000 2.474 239 I HA 0.572 4.741 4.170 -0.002 0.000 0.294 239 I C -0.868 175.222 176.117 -0.044 0.000 1.005 239 I CA -0.483 60.792 61.300 -0.042 0.000 1.113 239 I CB 2.095 40.106 38.000 0.018 0.000 1.289 239 I HN 0.330 nan 8.210 nan 0.000 0.436 240 L N 5.321 126.538 121.223 -0.012 0.000 2.371 240 L HA 0.962 5.301 4.340 -0.002 0.000 0.262 240 L C -0.507 176.414 176.870 0.085 0.000 1.006 240 L CA -0.546 54.295 54.840 0.002 0.000 0.818 240 L CB 2.168 44.166 42.059 -0.102 0.000 1.354 240 L HN 0.736 nan 8.230 nan 0.000 0.415 241 A N 2.115 125.006 122.820 0.118 0.000 2.612 241 A HA 0.782 5.101 4.320 -0.002 0.000 0.293 241 A C -1.685 175.962 177.584 0.106 0.000 1.075 241 A CA -0.634 51.463 52.037 0.101 0.000 0.680 241 A CB 2.302 21.373 19.000 0.119 0.000 1.279 241 A HN 0.605 nan 8.150 nan 0.000 0.411 242 K N 0.044 120.522 120.400 0.130 0.000 2.501 242 K HA 0.543 4.862 4.320 -0.002 0.000 0.252 242 K C 0.544 177.225 176.600 0.135 0.000 0.934 242 K CA 0.205 56.566 56.287 0.123 0.000 0.797 242 K CB 1.630 34.158 32.500 0.047 0.000 1.270 242 K HN 2.321 nan 8.250 nan 0.000 0.431 243 G N 1.752 110.640 108.800 0.146 0.000 2.155 243 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.257 243 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.257 243 G C 0.289 175.218 174.900 0.048 0.000 0.983 243 G CA 0.173 45.321 45.100 0.080 0.000 0.676 243 G HN 0.892 nan 8.290 nan 0.000 0.528 244 G N -0.289 108.554 108.800 0.072 0.000 2.547 244 G HA2 0.599 4.557 3.960 -0.002 0.000 0.291 244 G HA3 0.599 4.557 3.960 -0.002 0.000 0.291 244 G C 0.007 174.585 174.900 -0.537 0.000 1.211 244 G CA 0.269 45.229 45.100 -0.235 0.000 0.950 244 G HN 0.663 nan 8.290 nan 0.000 0.504 245 D N -1.211 118.866 120.400 -0.538 0.000 2.340 245 D HA 0.284 4.922 4.640 -0.002 0.000 0.251 245 D C 0.910 176.821 176.300 -0.649 0.000 1.080 245 D CA -0.728 53.001 54.000 -0.451 0.000 0.971 245 D CB 1.052 41.717 40.800 -0.226 0.000 1.137 245 D HN 0.192 nan 8.370 nan 0.000 0.475 246 E N 0.111 120.106 120.200 -0.342 0.000 2.171 246 E HA -0.184 4.164 4.350 -0.002 0.000 0.197 246 E C 1.509 178.010 176.600 -0.166 0.000 0.997 246 E CA 1.086 57.371 56.400 -0.191 0.000 0.810 246 E CB -0.086 29.584 29.700 -0.051 0.000 0.738 246 E HN 0.497 nan 8.360 nan 0.000 0.467 247 E N 0.419 120.517 120.200 -0.169 0.000 2.077 247 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 247 E C 2.047 178.566 176.600 -0.135 0.000 0.989 247 E CA 0.294 56.625 56.400 -0.115 0.000 0.800 247 E CB -0.463 29.183 29.700 -0.090 0.000 0.746 247 E HN 0.174 nan 8.360 nan 0.000 0.452 248 L N 0.048 121.141 121.223 -0.217 0.000 2.017 248 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 248 L C 1.982 178.764 176.870 -0.146 0.000 1.073 248 L CA 1.738 56.457 54.840 -0.201 0.000 0.745 248 L CB -0.834 41.080 42.059 -0.243 0.000 0.894 248 L HN 0.094 nan 8.230 nan 0.000 0.432 249 Y N -0.014 120.099 120.300 -0.312 0.000 2.224 249 Y HA -0.202 4.346 4.550 -0.002 0.000 0.289 249 Y C 2.568 178.339 175.900 -0.215 0.000 1.146 249 Y CA 1.102 58.912 58.100 -0.483 0.000 1.182 249 Y CB -1.012 37.222 38.460 -0.377 0.000 0.983 249 Y HN 0.196 nan 8.280 nan 0.000 0.524 250 K N 0.580 121.000 120.400 0.032 0.000 2.057 250 K HA -0.093 4.225 4.320 -0.002 0.000 0.206 250 K C 1.984 178.582 176.600 -0.002 0.000 1.050 250 K CA 1.201 57.507 56.287 0.032 0.000 0.935 250 K CB -0.227 32.283 32.500 0.018 0.000 0.715 250 K HN 0.191 nan 8.250 nan 0.000 0.439 251 K N 0.158 120.530 120.400 -0.045 0.000 2.097 251 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 251 K C 1.984 178.535 176.600 -0.081 0.000 1.049 251 K CA 1.163 57.410 56.287 -0.066 0.000 0.933 251 K CB -0.157 32.284 32.500 -0.098 0.000 0.717 251 K HN 0.044 nan 8.250 nan 0.000 0.442 252 L N 1.043 122.206 121.223 -0.100 0.000 2.056 252 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 252 L C 1.996 178.858 176.870 -0.012 0.000 1.078 252 L CA 0.875 55.655 54.840 -0.099 0.000 0.749 252 L CB -0.467 41.496 42.059 -0.159 0.000 0.901 252 L HN 0.213 nan 8.230 nan 0.000 0.433 253 N N -0.089 118.645 118.700 0.058 0.000 2.120 253 N HA -0.174 4.564 4.740 -0.002 0.000 0.188 253 N C 2.102 177.636 175.510 0.041 0.000 1.024 253 N CA 1.845 54.947 53.050 0.086 0.000 0.852 253 N CB -0.367 38.195 38.487 0.125 0.000 1.003 253 N HN 0.369 nan 8.380 nan 0.000 0.424 254 S N 0.055 115.772 115.700 0.028 0.000 2.428 254 S HA 0.104 4.572 4.470 -0.002 0.000 0.230 254 S C 1.954 176.563 174.600 0.015 0.000 1.014 254 S CA 0.809 59.028 58.200 0.032 0.000 0.957 254 S CB -0.128 63.088 63.200 0.026 0.000 0.784 254 S HN 0.311 nan 8.310 nan 0.000 0.499 255 A N 1.161 123.961 122.820 -0.033 0.000 2.119 255 A HA 0.280 4.599 4.320 -0.002 0.000 0.216 255 A C 2.198 179.755 177.584 -0.045 0.000 1.152 255 A CA 0.869 52.870 52.037 -0.061 0.000 0.708 255 A CB -0.723 18.188 19.000 -0.148 0.000 0.805 255 A HN 0.412 nan 8.150 nan 0.000 0.460 256 V N -0.840 119.005 119.914 -0.115 0.000 2.223 256 V HA -0.130 3.989 4.120 -0.002 0.000 0.244 256 V C 1.199 177.009 176.094 -0.473 0.000 1.045 256 V CA 1.529 63.630 62.300 -0.332 0.000 1.000 256 V CB -0.774 30.778 31.823 -0.451 0.000 0.635 256 V HN 0.502 nan 8.190 nan 0.000 0.445 263 G N 0.745 109.202 108.800 -0.571 0.000 2.522 263 G HA2 0.828 4.786 3.960 -0.002 0.000 0.304 263 G HA3 0.828 4.786 3.960 -0.002 0.000 0.304 263 G C -2.296 172.361 174.900 -0.405 0.000 1.210 263 G CA -1.417 43.333 45.100 -0.583 0.000 0.960 263 G HN 0.270 nan 8.290 nan 0.000 0.497 264 P HA 0.338 nan 4.420 nan 0.000 0.278 264 P C -0.096 177.330 177.300 0.210 0.000 1.258 264 P CA -0.482 62.745 63.100 0.211 0.000 0.811 264 P CB 1.339 33.157 31.700 0.197 0.000 1.063 268 V N 2.487 122.166 119.914 -0.392 0.000 2.427 268 V HA -0.094 4.024 4.120 -0.002 0.000 0.248 268 V C 2.821 178.868 176.094 -0.079 0.000 1.051 268 V CA 2.019 64.169 62.300 -0.250 0.000 1.048 268 V CB -0.584 31.063 31.823 -0.294 0.000 0.666 268 V HN 0.232 nan 8.190 nan 0.000 0.456 269 I N 0.704 121.252 120.570 -0.036 0.000 2.226 269 I HA -0.234 3.934 4.170 -0.002 0.000 0.245 269 I C 2.688 178.807 176.117 0.003 0.000 1.100 269 I CA 1.426 62.726 61.300 0.000 0.000 1.374 269 I CB -0.579 37.435 38.000 0.023 0.000 1.057 269 I HN 0.285 nan 8.210 nan 0.000 0.413 270 A N 1.022 123.851 122.820 0.015 0.000 1.908 270 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 270 A C 2.457 180.047 177.584 0.009 0.000 1.181 270 A CA 1.979 54.027 52.037 0.017 0.000 0.627 270 A CB -1.486 17.535 19.000 0.036 0.000 0.818 270 A HN 0.466 nan 8.150 nan 0.000 0.445 271 G N -0.270 108.532 108.800 0.004 0.000 2.440 271 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 271 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 271 G C 1.679 176.579 174.900 -0.000 0.000 1.154 271 G CA 1.209 46.310 45.100 0.002 0.000 0.767 271 G HN 0.605 nan 8.290 nan 0.000 0.552 272 K N 0.603 121.001 120.400 -0.004 0.000 2.057 272 K HA 0.068 4.387 4.320 -0.002 0.000 0.207 272 K C 2.987 179.580 176.600 -0.012 0.000 1.049 272 K CA 0.946 57.232 56.287 -0.002 0.000 0.931 272 K CB -0.269 32.232 32.500 0.001 0.000 0.714 272 K HN 0.261 nan 8.250 nan 0.000 0.440 273 A N 1.085 123.897 122.820 -0.013 0.000 1.892 273 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 273 A C 2.364 179.930 177.584 -0.030 0.000 1.188 273 A CA 1.844 53.868 52.037 -0.021 0.000 0.631 273 A CB -0.886 18.106 19.000 -0.014 0.000 0.822 273 A HN 0.173 nan 8.150 nan 0.000 0.447 274 V N -0.484 119.417 119.914 -0.021 0.000 2.453 274 V HA -0.059 4.060 4.120 -0.002 0.000 0.247 274 V C 2.824 178.891 176.094 -0.045 0.000 1.048 274 V CA 1.990 64.275 62.300 -0.025 0.000 1.049 274 V CB -0.664 31.154 31.823 -0.008 0.000 0.672 274 V HN 0.617 nan 8.190 nan 0.000 0.457 275 A N -0.285 122.511 122.820 -0.040 0.000 1.940 275 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 275 A C 2.129 179.626 177.584 -0.144 0.000 1.176 275 A CA 2.173 54.169 52.037 -0.068 0.000 0.631 275 A CB -0.569 18.416 19.000 -0.025 0.000 0.814 275 A HN 0.571 nan 8.150 nan 0.000 0.446 276 L N -0.989 120.166 121.223 -0.114 0.000 2.156 276 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 276 L C 2.581 179.343 176.870 -0.181 0.000 1.095 276 L CA 1.682 56.432 54.840 -0.151 0.000 0.770 276 L CB -0.319 41.690 42.059 -0.084 0.000 0.914 276 L HN 0.465 nan 8.230 nan 0.000 0.439 277 K N 0.612 120.935 120.400 -0.128 0.000 2.057 277 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 277 K C 1.882 178.400 176.600 -0.137 0.000 1.050 277 K CA 1.346 57.565 56.287 -0.113 0.000 0.935 277 K CB 0.048 32.507 32.500 -0.069 0.000 0.715 277 K HN 0.282 nan 8.250 nan 0.000 0.439 278 E N 0.627 120.738 120.200 -0.149 0.000 2.160 278 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 278 E C 0.760 177.164 176.600 -0.326 0.000 0.991 278 E CA 0.691 56.996 56.400 -0.158 0.000 0.810 278 E CB -0.118 29.513 29.700 -0.115 0.000 0.742 278 E HN 0.409 nan 8.360 nan 0.000 0.466 282 P HA -0.174 nan 4.420 nan 0.000 0.216 282 P C 0.861 178.232 177.300 0.118 0.000 1.150 282 P CA 1.399 64.554 63.100 0.092 0.000 0.843 282 P CB 0.490 32.227 31.700 0.062 0.000 0.787 283 E N -1.265 119.008 120.200 0.122 0.000 2.130 283 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 283 E C 1.751 178.470 176.600 0.198 0.000 0.998 283 E CA 0.965 57.445 56.400 0.133 0.000 0.806 283 E CB -1.013 28.756 29.700 0.115 0.000 0.738 283 E HN 0.252 nan 8.360 nan 0.000 0.459 284 F N 1.149 121.152 119.950 0.088 0.000 2.186 284 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 284 F C 2.124 178.018 175.800 0.158 0.000 1.090 284 F CA 1.397 59.486 58.000 0.148 0.000 1.307 284 F CB 0.074 39.129 39.000 0.091 0.000 1.019 284 F HN -0.154 nan 8.300 nan 0.000 0.489 285 K N -0.103 120.414 120.400 0.194 0.000 2.026 285 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 285 K C 1.964 178.568 176.600 0.007 0.000 1.048 285 K CA 1.713 58.046 56.287 0.077 0.000 0.929 285 K CB -0.364 32.192 32.500 0.094 0.000 0.713 285 K HN 0.173 nan 8.250 nan 0.000 0.439 286 V N 0.977 120.919 119.914 0.046 0.000 2.287 286 V HA -0.279 3.839 4.120 -0.002 0.000 0.248 286 V C 2.176 178.280 176.094 0.016 0.000 1.053 286 V CA 2.069 64.390 62.300 0.034 0.000 1.027 286 V CB -0.763 31.096 31.823 0.060 0.000 0.646 286 V HN 0.425 nan 8.190 nan 0.000 0.447 287 Y N 1.276 121.513 120.300 -0.105 0.000 2.128 287 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 287 Y C 2.638 178.415 175.900 -0.206 0.000 1.154 287 Y CA 1.971 59.976 58.100 -0.159 0.000 1.149 287 Y CB -0.436 37.888 38.460 -0.227 0.000 0.976 287 Y HN 0.226 nan 8.280 nan 0.000 0.505 288 Q N 0.431 119.886 119.800 -0.574 0.000 2.119 288 Q HA -0.203 4.135 4.340 -0.002 0.000 0.201 288 Q C 2.222 178.035 176.000 -0.313 0.000 0.972 288 Q CA 1.846 57.287 55.803 -0.604 0.000 0.847 288 Q CB -0.464 28.016 28.738 -0.430 0.000 0.903 288 Q HN 0.706 nan 8.270 nan 0.000 0.433 289 Q N 0.240 119.932 119.800 -0.179 0.000 2.135 289 Q HA -0.226 4.112 4.340 -0.002 0.000 0.204 289 Q C 2.059 177.997 176.000 -0.103 0.000 0.981 289 Q CA 1.453 57.198 55.803 -0.098 0.000 0.856 289 Q CB -0.034 28.676 28.738 -0.047 0.000 0.902 289 Q HN 0.235 nan 8.270 nan 0.000 0.425 290 Q N 0.129 119.853 119.800 -0.127 0.000 2.123 290 Q HA -0.095 4.243 4.340 -0.002 0.000 0.199 290 Q C 1.928 177.856 176.000 -0.121 0.000 0.966 290 Q CA 1.030 56.779 55.803 -0.089 0.000 0.845 290 Q CB -0.023 28.695 28.738 -0.035 0.000 0.907 290 Q HN 0.190 nan 8.270 nan 0.000 0.439 291 V N 0.650 120.410 119.914 -0.257 0.000 2.282 291 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 291 V C 2.232 178.274 176.094 -0.086 0.000 1.057 291 V CA 2.023 64.186 62.300 -0.228 0.000 1.032 291 V CB -1.214 30.356 31.823 -0.422 0.000 0.645 291 V HN 0.535 nan 8.190 nan 0.000 0.447 292 A N -0.711 122.060 122.820 -0.081 0.000 1.898 292 A HA -0.197 4.121 4.320 -0.002 0.000 0.216 292 A C 2.287 179.862 177.584 -0.014 0.000 1.181 292 A CA 1.759 53.786 52.037 -0.016 0.000 0.620 292 A CB -0.410 18.586 19.000 -0.008 0.000 0.819 292 A HN 0.536 nan 8.150 nan 0.000 0.442 293 K N -0.313 120.069 120.400 -0.030 0.000 2.057 293 K HA -0.145 4.173 4.320 -0.002 0.000 0.207 293 K C 1.754 178.344 176.600 -0.018 0.000 1.049 293 K CA 1.461 57.734 56.287 -0.025 0.000 0.931 293 K CB -0.239 32.246 32.500 -0.026 0.000 0.714 293 K HN 0.363 nan 8.250 nan 0.000 0.440 294 N N 0.882 119.577 118.700 -0.010 0.000 2.120 294 N HA -0.122 4.616 4.740 -0.002 0.000 0.188 294 N C 1.666 177.200 175.510 0.040 0.000 1.024 294 N CA 1.388 54.445 53.050 0.011 0.000 0.852 294 N CB -0.346 38.154 38.487 0.022 0.000 1.003 294 N HN 0.186 nan 8.380 nan 0.000 0.424 295 A N 1.162 124.018 122.820 0.059 0.000 1.902 295 A HA -0.120 4.198 4.320 -0.002 0.000 0.217 295 A C 2.114 179.695 177.584 -0.004 0.000 1.181 295 A CA 1.334 53.444 52.037 0.122 0.000 0.623 295 A CB -0.368 18.722 19.000 0.149 0.000 0.818 295 A HN 0.227 nan 8.150 nan 0.000 0.443 296 K N -0.091 120.288 120.400 -0.034 0.000 2.057 296 K HA 0.018 4.336 4.320 -0.002 0.000 0.207 296 K C 1.330 177.869 176.600 -0.102 0.000 1.049 296 K CA 0.665 56.901 56.287 -0.085 0.000 0.931 296 K CB -0.429 32.036 32.500 -0.057 0.000 0.714 296 K HN 0.526 nan 8.250 nan 0.000 0.440 300 E N 0.978 121.095 120.200 -0.139 0.000 2.070 300 E HA -0.201 4.147 4.350 -0.002 0.000 0.197 300 E C 2.125 178.678 176.600 -0.079 0.000 1.004 300 E CA 2.048 58.394 56.400 -0.090 0.000 0.805 300 E CB -0.208 29.441 29.700 -0.085 0.000 0.744 300 E HN 0.524 nan 8.360 nan 0.000 0.451 301 V N 0.826 120.662 119.914 -0.129 0.000 2.295 301 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 301 V C 2.202 178.194 176.094 -0.170 0.000 1.049 301 V CA 1.682 63.867 62.300 -0.192 0.000 1.024 301 V CB -0.672 30.955 31.823 -0.327 0.000 0.648 301 V HN 0.086 nan 8.190 nan 0.000 0.447 302 F N -0.016 119.908 119.950 -0.043 0.000 2.126 302 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 302 F C 2.164 178.024 175.800 0.100 0.000 1.096 302 F CA 1.565 59.587 58.000 0.037 0.000 1.255 302 F CB -0.715 38.297 39.000 0.019 0.000 0.997 302 F HN 0.048 nan 8.300 nan 0.000 0.479 303 L N -0.427 120.902 121.223 0.176 0.000 2.046 303 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 303 L C 1.999 178.914 176.870 0.075 0.000 1.077 303 L CA 1.151 56.055 54.840 0.107 0.000 0.747 303 L CB -0.727 41.352 42.059 0.034 0.000 0.896 303 L HN 0.108 nan 8.230 nan 0.000 0.432 304 N N -0.069 118.653 118.700 0.038 0.000 2.453 304 N HA -0.097 4.641 4.740 -0.002 0.000 0.183 304 N C 1.436 176.968 175.510 0.037 0.000 1.041 304 N CA 0.786 53.845 53.050 0.015 0.000 0.900 304 N CB -0.047 38.428 38.487 -0.020 0.000 0.961 304 N HN 0.233 nan 8.380 nan 0.000 0.443 305 R N -0.545 120.011 120.500 0.093 0.000 2.432 305 R HA 0.224 4.562 4.340 -0.002 0.000 0.260 305 R C 0.630 177.030 176.300 0.167 0.000 0.935 305 R CA 0.181 56.368 56.100 0.146 0.000 1.080 305 R CB 0.208 30.617 30.300 0.183 0.000 1.155 305 R HN 0.193 nan 8.270 nan 0.000 0.531 306 G N 0.766 109.630 108.800 0.106 0.000 2.131 306 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.223 306 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.223 306 G C -0.341 174.471 174.900 -0.146 0.000 0.990 306 G CA -0.218 44.861 45.100 -0.034 0.000 0.671 306 G HN 0.278 nan 8.290 nan 0.000 0.521 307 Y N 0.294 120.662 120.300 0.113 0.000 2.376 307 Y HA 0.658 5.207 4.550 -0.002 0.000 0.325 307 Y C 0.723 176.673 175.900 0.083 0.000 1.199 307 Y CA -0.731 57.444 58.100 0.126 0.000 1.206 307 Y CB 1.070 39.672 38.460 0.236 0.000 1.229 307 Y HN -0.147 nan 8.280 nan 0.000 0.480 308 K N 1.848 122.352 120.400 0.174 0.000 2.156 308 K HA 0.506 4.824 4.320 -0.002 0.000 0.271 308 K C -1.116 175.546 176.600 0.103 0.000 0.995 308 K CA -0.631 55.716 56.287 0.101 0.000 0.890 308 K CB 1.660 34.194 32.500 0.058 0.000 1.073 308 K HN 0.370 nan 8.250 nan 0.000 0.454 309 V N 3.004 122.960 119.914 0.070 0.000 2.417 309 V HA 0.202 4.321 4.120 -0.002 0.000 0.291 309 V C 0.095 176.218 176.094 0.048 0.000 1.024 309 V CA -1.185 61.152 62.300 0.062 0.000 0.861 309 V CB 1.958 33.783 31.823 0.004 0.000 0.985 309 V HN 0.436 nan 8.190 nan 0.000 0.436 310 V N 5.036 124.986 119.914 0.061 0.000 2.557 310 V HA 0.082 4.201 4.120 -0.002 0.000 0.301 310 V C 1.213 177.329 176.094 0.037 0.000 1.026 310 V CA 1.374 63.705 62.300 0.052 0.000 1.137 310 V CB 0.429 32.290 31.823 0.064 0.000 0.917 310 V HN 1.255 nan 8.190 nan 0.000 0.484 311 S N 2.714 118.433 115.700 0.032 0.000 2.691 311 S HA -0.242 4.227 4.470 -0.002 0.000 0.262 311 S C 1.463 176.061 174.600 -0.003 0.000 1.284 311 S CA 1.406 59.616 58.200 0.016 0.000 1.372 311 S CB -1.674 61.524 63.200 -0.004 0.000 1.693 311 S HN 2.412 nan 8.310 nan 0.000 0.647 312 G N 0.329 109.127 108.800 -0.003 0.000 2.162 312 G HA2 0.203 4.162 3.960 -0.002 0.000 0.260 312 G HA3 0.203 4.162 3.960 -0.002 0.000 0.260 312 G C 0.642 175.516 174.900 -0.043 0.000 0.976 312 G CA 0.830 45.921 45.100 -0.015 0.000 0.655 312 G HN 1.983 nan 8.290 nan 0.000 0.533 313 G N -2.733 106.032 108.800 -0.058 0.000 2.430 313 G HA2 0.742 4.701 3.960 -0.002 0.000 0.300 313 G HA3 0.742 4.701 3.960 -0.002 0.000 0.300 313 G C -0.979 173.868 174.900 -0.089 0.000 1.330 313 G CA 0.635 45.681 45.100 -0.089 0.000 0.813 313 G HN 1.274 nan 8.290 nan 0.000 0.487 314 T N -0.964 113.534 114.554 -0.092 0.000 2.903 314 T HA 0.583 4.932 4.350 -0.002 0.000 0.299 314 T C -0.895 173.774 174.700 -0.053 0.000 1.093 314 T CA -0.428 61.634 62.100 -0.064 0.000 1.002 314 T CB 1.964 70.826 68.868 -0.009 0.000 1.127 314 T HN 0.304 nan 8.240 nan 0.000 0.488 315 E N 2.428 122.601 120.200 -0.045 0.000 2.693 315 E HA 0.223 4.571 4.350 -0.002 0.000 0.214 315 E C 0.005 176.652 176.600 0.078 0.000 0.990 315 E CA -0.141 56.251 56.400 -0.012 0.000 1.047 315 E CB 0.425 30.092 29.700 -0.055 0.000 1.039 315 E HN 0.721 nan 8.360 nan 0.000 0.475 316 N N -0.553 118.208 118.700 0.101 0.000 3.643 316 N HA 0.025 4.764 4.740 -0.002 0.000 0.336 316 N C 0.743 176.352 175.510 0.165 0.000 1.559 316 N CA -0.349 52.826 53.050 0.209 0.000 0.644 316 N CB -0.393 38.283 38.487 0.315 0.000 2.909 316 N HN 0.012 nan 8.380 nan 0.000 0.592 317 H N -1.550 117.534 119.070 0.023 0.000 2.553 317 H HA 0.535 5.090 4.556 -0.002 0.000 0.265 317 H C 0.044 175.396 175.328 0.039 0.000 0.964 317 H CA -0.279 55.771 56.048 0.003 0.000 1.156 317 H CB -0.128 29.606 29.762 -0.047 0.000 1.411 317 H HN 0.442 nan 8.280 nan 0.000 0.558 318 L N -1.587 119.433 121.223 -0.339 0.000 2.341 318 L HA 0.729 5.068 4.340 -0.002 0.000 0.254 318 L C -1.110 175.755 176.870 -0.007 0.000 1.040 318 L CA -1.702 52.955 54.840 -0.305 0.000 0.837 318 L CB 1.620 43.322 42.059 -0.595 0.000 1.425 318 L HN 0.107 nan 8.230 nan 0.000 0.414 319 F N -1.584 118.249 119.950 -0.196 0.000 2.741 319 F HA 0.770 5.296 4.527 -0.002 0.000 0.313 319 F C -1.961 173.745 175.800 -0.156 0.000 1.153 319 F CA -1.169 56.736 58.000 -0.158 0.000 0.931 319 F CB 1.433 40.359 39.000 -0.123 0.000 1.335 319 F HN 0.596 nan 8.300 nan 0.000 0.460 320 L N 2.957 124.200 121.223 0.033 0.000 2.313 320 L HA 0.514 4.852 4.340 -0.002 0.000 0.283 320 L C -1.017 175.873 176.870 0.033 0.000 1.013 320 L CA -0.891 53.915 54.840 -0.057 0.000 0.816 320 L CB 1.767 43.817 42.059 -0.015 0.000 1.236 320 L HN 0.630 nan 8.230 nan 0.000 0.419 321 L N 3.924 125.108 121.223 -0.066 0.000 2.281 321 L HA 0.232 4.570 4.340 -0.002 0.000 0.285 321 L C -0.243 176.627 176.870 0.000 0.000 1.074 321 L CA -0.205 54.609 54.840 -0.043 0.000 0.817 321 L CB 1.100 43.036 42.059 -0.205 0.000 1.168 321 L HN 0.533 nan 8.230 nan 0.000 0.434 322 D N 4.952 125.380 120.400 0.046 0.000 2.359 322 D HA 0.176 4.815 4.640 -0.002 0.000 0.230 322 D C 0.459 176.804 176.300 0.074 0.000 1.118 322 D CA -0.188 53.840 54.000 0.048 0.000 0.844 322 D CB 1.271 42.097 40.800 0.043 0.000 1.059 322 D HN 0.403 nan 8.370 nan 0.000 0.493 323 L N 3.538 124.803 121.223 0.069 0.000 2.653 323 L HA 0.072 4.411 4.340 -0.002 0.000 0.231 323 L C 2.122 179.026 176.870 0.057 0.000 1.153 323 L CA -0.247 54.649 54.840 0.094 0.000 0.933 323 L CB 0.419 42.538 42.059 0.099 0.000 1.175 323 L HN 0.266 nan 8.230 nan 0.000 0.473 324 V N 1.169 121.106 119.914 0.038 0.000 2.332 324 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 324 V C 2.308 178.411 176.094 0.015 0.000 1.055 324 V CA 2.340 64.654 62.300 0.023 0.000 1.038 324 V CB -0.467 31.365 31.823 0.016 0.000 0.651 324 V HN 0.703 nan 8.190 nan 0.000 0.450 325 D N -0.599 119.806 120.400 0.008 0.000 2.347 325 D HA -0.140 4.499 4.640 -0.002 0.000 0.215 325 D C 1.685 177.974 176.300 -0.019 0.000 0.976 325 D CA 0.700 54.694 54.000 -0.010 0.000 0.884 325 D CB -0.284 40.502 40.800 -0.023 0.000 0.915 325 D HN 0.286 nan 8.370 nan 0.000 0.526 326 K N 0.236 120.634 120.400 -0.004 0.000 2.444 326 K HA 0.043 4.361 4.320 -0.002 0.000 0.193 326 K C 0.198 176.814 176.600 0.025 0.000 1.024 326 K CA -0.117 56.172 56.287 0.003 0.000 1.077 326 K CB -0.269 32.260 32.500 0.048 0.000 0.833 326 K HN 0.084 nan 8.250 nan 0.000 0.517 327 N N 1.102 119.817 118.700 0.024 0.000 2.721 327 N HA -0.214 4.524 4.740 -0.002 0.000 0.249 327 N C -0.666 174.867 175.510 0.039 0.000 1.072 327 N CA 0.765 53.831 53.050 0.026 0.000 0.710 327 N CB -1.541 36.958 38.487 0.019 0.000 0.993 327 N HN 0.257 nan 8.380 nan 0.000 0.547 328 L N -0.026 121.228 121.223 0.052 0.000 2.330 328 L HA 0.481 4.819 4.340 -0.002 0.000 0.271 328 L C 1.216 178.116 176.870 0.050 0.000 1.013 328 L CA -0.752 54.123 54.840 0.059 0.000 0.816 328 L CB 1.778 43.889 42.059 0.087 0.000 1.287 328 L HN 0.109 nan 8.230 nan 0.000 0.435 329 T N -2.096 112.484 114.554 0.045 0.000 2.934 329 T HA 0.306 4.655 4.350 -0.002 0.000 0.283 329 T C 1.136 175.858 174.700 0.036 0.000 1.005 329 T CA -0.142 61.981 62.100 0.039 0.000 1.041 329 T CB 1.679 70.570 68.868 0.038 0.000 1.042 329 T HN 0.686 nan 8.240 nan 0.000 0.505 330 G N 0.227 109.044 108.800 0.029 0.000 2.422 330 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 330 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 330 G C 1.369 176.280 174.900 0.019 0.000 1.146 330 G CA 0.776 45.886 45.100 0.016 0.000 0.769 330 G HN 0.829 nan 8.290 nan 0.000 0.547 331 K N 0.463 120.880 120.400 0.029 0.000 2.057 331 K HA -0.111 4.207 4.320 -0.002 0.000 0.207 331 K C 2.323 178.940 176.600 0.028 0.000 1.049 331 K CA 1.595 57.900 56.287 0.029 0.000 0.931 331 K CB -0.199 32.325 32.500 0.040 0.000 0.714 331 K HN 0.457 nan 8.250 nan 0.000 0.440 332 E N -0.062 120.158 120.200 0.033 0.000 2.051 332 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 332 E C 1.797 178.419 176.600 0.037 0.000 0.991 332 E CA 1.182 57.604 56.400 0.036 0.000 0.799 332 E CB -0.178 29.547 29.700 0.041 0.000 0.748 332 E HN 0.408 nan 8.360 nan 0.000 0.449 333 A N 1.265 124.107 122.820 0.036 0.000 1.902 333 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 333 A C 2.032 179.631 177.584 0.026 0.000 1.181 333 A CA 1.924 53.982 52.037 0.035 0.000 0.623 333 A CB -0.683 18.332 19.000 0.026 0.000 0.818 333 A HN 0.471 nan 8.150 nan 0.000 0.443 334 D N 0.035 120.446 120.400 0.017 0.000 2.097 334 D HA -0.032 4.606 4.640 -0.002 0.000 0.197 334 D C 2.070 178.385 176.300 0.025 0.000 0.984 334 D CA 1.663 55.671 54.000 0.013 0.000 0.826 334 D CB -0.332 40.470 40.800 0.004 0.000 0.973 334 D HN 0.300 nan 8.370 nan 0.000 0.460 335 A N 0.830 123.666 122.820 0.027 0.000 1.902 335 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 335 A C 2.450 180.055 177.584 0.036 0.000 1.181 335 A CA 2.470 54.525 52.037 0.030 0.000 0.623 335 A CB -1.010 18.006 19.000 0.027 0.000 0.818 335 A HN 0.332 nan 8.150 nan 0.000 0.443 336 A N -0.246 122.597 122.820 0.038 0.000 1.877 336 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 336 A C 2.178 179.791 177.584 0.047 0.000 1.186 336 A CA 1.517 53.580 52.037 0.042 0.000 0.620 336 A CB -0.657 18.371 19.000 0.047 0.000 0.822 336 A HN 0.466 nan 8.150 nan 0.000 0.443 337 L N -0.615 120.639 121.223 0.052 0.000 2.083 337 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 337 L C 2.821 179.733 176.870 0.069 0.000 1.083 337 L CA 1.063 55.942 54.840 0.065 0.000 0.752 337 L CB -0.794 41.303 42.059 0.065 0.000 0.899 337 L HN 0.498 nan 8.230 nan 0.000 0.433 338 G N -0.225 108.614 108.800 0.065 0.000 2.442 338 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 338 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 338 G C 1.713 176.661 174.900 0.080 0.000 1.141 338 G CA 0.403 45.553 45.100 0.084 0.000 0.763 338 G HN 0.308 nan 8.290 nan 0.000 0.554 339 R N 0.387 120.919 120.500 0.053 0.000 2.189 339 R HA 0.070 4.409 4.340 -0.002 0.000 0.223 339 R C 2.290 178.599 176.300 0.015 0.000 1.092 339 R CA 0.868 56.989 56.100 0.036 0.000 0.989 339 R CB -0.123 30.194 30.300 0.028 0.000 0.876 339 R HN 0.338 nan 8.270 nan 0.000 0.457 340 A N 0.846 123.677 122.820 0.019 0.000 2.415 340 A HA 0.120 4.438 4.320 -0.002 0.000 0.248 340 A C -0.159 177.416 177.584 -0.015 0.000 1.299 340 A CA -0.335 51.699 52.037 -0.005 0.000 0.899 340 A CB 0.037 19.045 19.000 0.013 0.000 0.997 340 A HN 0.322 nan 8.150 nan 0.000 0.506 341 N N -1.263 117.425 118.700 -0.020 0.000 2.776 341 N HA -0.139 4.600 4.740 -0.002 0.000 0.250 341 N C -0.688 174.864 175.510 0.070 0.000 1.112 341 N CA 1.140 54.128 53.050 -0.103 0.000 0.733 341 N CB -1.679 36.581 38.487 -0.377 0.000 1.097 341 N HN 0.612 nan 8.380 nan 0.000 0.558 342 I N 0.350 120.991 120.570 0.118 0.000 2.355 342 I HA 0.214 4.382 4.170 -0.002 0.000 0.288 342 I C 0.068 176.256 176.117 0.119 0.000 0.999 342 I CA -0.423 60.959 61.300 0.137 0.000 1.163 342 I CB 1.622 39.708 38.000 0.144 0.000 1.316 342 I HN -0.124 nan 8.210 nan 0.000 0.454 343 T N 6.506 121.126 114.554 0.110 0.000 2.733 343 T HA 0.528 4.877 4.350 -0.002 0.000 0.294 343 T C 0.067 174.776 174.700 0.016 0.000 0.956 343 T CA -0.507 61.632 62.100 0.065 0.000 0.987 343 T CB 1.136 70.039 68.868 0.058 0.000 0.920 343 T HN 0.440 nan 8.240 nan 0.000 0.470 344 V N 1.448 121.359 119.914 -0.005 0.000 3.156 344 V HA 0.886 5.005 4.120 -0.002 0.000 0.311 344 V C -1.007 175.058 176.094 -0.048 0.000 1.208 344 V CA -1.607 60.663 62.300 -0.049 0.000 1.063 344 V CB 2.170 33.951 31.823 -0.070 0.000 1.098 344 V HN 0.878 nan 8.190 nan 0.000 0.452 345 N N -0.336 118.320 118.700 -0.073 0.000 2.240 345 N HA 0.494 5.233 4.740 -0.002 0.000 0.302 345 N C -0.779 174.694 175.510 -0.062 0.000 1.106 345 N CA -0.931 52.086 53.050 -0.056 0.000 0.778 345 N CB 1.857 40.313 38.487 -0.052 0.000 1.431 345 N HN 1.042 nan 8.380 nan 0.000 0.479 346 K N 0.580 120.960 120.400 -0.034 0.000 2.276 346 K HA 0.276 4.594 4.320 -0.002 0.000 0.259 346 K C -0.935 175.649 176.600 -0.027 0.000 1.001 346 K CA -0.425 55.848 56.287 -0.024 0.000 0.927 346 K CB 0.395 32.898 32.500 0.006 0.000 0.969 346 K HN 0.760 nan 8.250 nan 0.000 0.490 347 N N -0.004 118.683 118.700 -0.022 0.000 2.516 347 N HA 0.121 4.860 4.740 -0.002 0.000 0.268 347 N C -1.764 173.752 175.510 0.009 0.000 1.096 347 N CA -0.476 52.565 53.050 -0.015 0.000 0.954 347 N CB 2.165 40.618 38.487 -0.056 0.000 1.676 347 N HN 0.656 nan 8.380 nan 0.000 0.490 348 S N 0.552 116.272 115.700 0.034 0.000 2.579 348 S HA 0.315 4.783 4.470 -0.002 0.000 0.275 348 S C 0.144 174.768 174.600 0.041 0.000 1.345 348 S CA -0.658 57.566 58.200 0.039 0.000 1.031 348 S CB 0.620 63.848 63.200 0.048 0.000 0.892 348 S HN 0.420 nan 8.310 nan 0.000 0.529 349 V N -0.405 119.527 119.914 0.031 0.000 2.975 349 V HA 0.645 4.764 4.120 -0.002 0.000 0.318 349 V C -2.908 173.201 176.094 0.024 0.000 1.077 349 V CA -3.091 59.229 62.300 0.033 0.000 1.000 349 V CB 0.450 32.288 31.823 0.024 0.000 1.066 349 V HN 0.527 nan 8.190 nan 0.000 0.452 350 P HA 0.187 nan 4.420 nan 0.000 0.264 350 P C -0.282 177.008 177.300 -0.017 0.000 1.193 350 P CA 0.620 63.716 63.100 -0.007 0.000 0.763 350 P CB -0.374 31.321 31.700 -0.008 0.000 0.810 351 N N 0.009 118.689 118.700 -0.033 0.000 2.714 351 N HA -0.216 4.523 4.740 -0.002 0.000 0.252 351 N C -0.197 175.302 175.510 -0.019 0.000 1.014 351 N CA 0.350 53.381 53.050 -0.032 0.000 0.735 351 N CB -1.076 37.391 38.487 -0.034 0.000 0.924 351 N HN 0.562 nan 8.380 nan 0.000 0.540 352 D N 0.725 121.117 120.400 -0.013 0.000 2.458 352 D HA 0.004 4.643 4.640 -0.002 0.000 0.243 352 D C -0.746 175.547 176.300 -0.011 0.000 1.146 352 D CA -1.354 52.643 54.000 -0.005 0.000 0.877 352 D CB 0.891 41.692 40.800 0.001 0.000 1.176 352 D HN 0.214 nan 8.370 nan 0.000 0.461 353 P HA 0.001 nan 4.420 nan 0.000 0.236 353 P C -0.109 177.185 177.300 -0.011 0.000 1.177 353 P CA 0.380 63.474 63.100 -0.010 0.000 0.773 353 P CB 0.538 32.235 31.700 -0.005 0.000 0.878 354 K N 0.514 120.910 120.400 -0.007 0.000 2.123 354 K HA 0.367 4.685 4.320 -0.002 0.000 0.248 354 K C 0.453 177.041 176.600 -0.021 0.000 0.969 354 K CA -0.873 55.409 56.287 -0.007 0.000 0.882 354 K CB 0.820 33.325 32.500 0.009 0.000 1.080 354 K HN -0.055 nan 8.250 nan 0.000 0.441 355 S N 1.014 116.692 115.700 -0.037 0.000 2.576 355 S HA 0.146 4.614 4.470 -0.002 0.000 0.272 355 S C -1.643 172.928 174.600 -0.048 0.000 1.352 355 S CA -0.640 57.507 58.200 -0.087 0.000 1.021 355 S CB 0.455 63.562 63.200 -0.154 0.000 0.887 355 S HN 0.335 nan 8.310 nan 0.000 0.542 356 P HA 0.042 nan 4.420 nan 0.000 0.223 356 P C 0.804 178.239 177.300 0.226 0.000 1.151 356 P CA 1.153 64.278 63.100 0.042 0.000 0.787 356 P CB -0.094 31.622 31.700 0.026 0.000 0.788 357 F N -1.787 118.171 119.950 0.013 0.000 2.661 357 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 357 F C 1.713 177.519 175.800 0.010 0.000 1.137 357 F CA 0.058 58.065 58.000 0.012 0.000 1.454 357 F CB 0.095 39.102 39.000 0.012 0.000 1.103 357 F HN -0.188 nan 8.300 nan 0.000 0.577 358 V N -1.658 118.363 119.914 0.178 0.000 2.950 358 V HA 0.026 4.144 4.120 -0.002 0.000 0.231 358 V C 0.528 176.662 176.094 0.068 0.000 1.205 358 V CA 0.889 63.251 62.300 0.103 0.000 1.239 358 V CB 0.168 32.037 31.823 0.076 0.000 1.050 358 V HN 0.445 nan 8.190 nan 0.000 0.498 359 T N -0.423 114.163 114.554 0.053 0.000 0.541 359 T HA -0.230 4.118 4.350 -0.002 0.000 0.774 359 T C 0.128 174.845 174.700 0.029 0.000 0.992 359 T CA 0.434 62.556 62.100 0.037 0.000 4.077 359 T CB -1.391 67.499 68.868 0.038 0.000 2.303 359 T HN 0.402 nan 8.240 nan 0.000 0.398 360 S N 1.309 117.022 115.700 0.023 0.000 2.664 360 S HA 0.600 5.069 4.470 -0.002 0.000 0.245 360 S C 0.677 175.290 174.600 0.021 0.000 1.019 360 S CA -0.111 58.104 58.200 0.024 0.000 0.996 360 S CB 0.625 63.839 63.200 0.022 0.000 0.878 360 S HN 1.249 nan 8.310 nan 0.000 0.493 361 G N 1.603 110.409 108.800 0.010 0.000 2.690 361 G HA2 0.729 4.688 3.960 -0.002 0.000 0.291 361 G HA3 0.729 4.688 3.960 -0.002 0.000 0.291 361 G C -1.197 173.680 174.900 -0.038 0.000 1.403 361 G CA -0.869 44.225 45.100 -0.010 0.000 0.864 361 G HN 0.319 nan 8.290 nan 0.000 0.480 362 I N -1.944 118.576 120.570 -0.083 0.000 2.689 362 I HA 0.797 4.966 4.170 -0.002 0.000 0.299 362 I C -0.570 175.422 176.117 -0.209 0.000 1.059 362 I CA -1.314 59.910 61.300 -0.127 0.000 1.055 362 I CB 2.623 40.545 38.000 -0.131 0.000 1.243 362 I HN 0.477 nan 8.210 nan 0.000 0.425 363 R N 5.389 125.756 120.500 -0.222 0.000 2.338 363 R HA 0.746 5.085 4.340 -0.002 0.000 0.317 363 R C -1.671 174.398 176.300 -0.384 0.000 0.968 363 R CA -0.572 55.343 56.100 -0.309 0.000 0.849 363 R CB 1.400 31.559 30.300 -0.236 0.000 1.128 363 R HN 0.805 nan 8.270 nan 0.000 0.448 364 I N 2.979 123.169 120.570 -0.632 0.000 2.465 364 I HA 0.492 4.661 4.170 -0.002 0.000 0.291 364 I C 0.111 175.889 176.117 -0.565 0.000 1.014 364 I CA -0.737 60.173 61.300 -0.650 0.000 1.093 364 I CB 2.386 39.787 38.000 -0.999 0.000 1.267 364 I HN 0.758 nan 8.210 nan 0.000 0.431 365 G N 1.754 110.386 108.800 -0.280 0.000 2.612 365 G HA2 0.424 4.383 3.960 -0.002 0.000 0.298 365 G HA3 0.424 4.383 3.960 -0.002 0.000 0.298 365 G C 0.138 175.021 174.900 -0.028 0.000 1.336 365 G CA -0.379 44.634 45.100 -0.145 0.000 0.953 365 G HN 0.608 nan 8.290 nan 0.000 0.482 366 S N 0.436 116.162 115.700 0.043 0.000 2.548 366 S HA 0.133 4.602 4.470 -0.002 0.000 0.215 366 S C -0.796 173.815 174.600 0.019 0.000 0.976 366 S CA 0.050 58.273 58.200 0.038 0.000 0.908 366 S CB 0.002 63.237 63.200 0.059 0.000 0.781 366 S HN 0.286 nan 8.310 nan 0.000 0.519 367 P HA -0.023 nan 4.420 nan 0.000 0.215 367 P C 1.789 179.149 177.300 0.101 0.000 1.157 367 P CA 1.883 65.018 63.100 0.058 0.000 0.868 367 P CB -0.212 31.517 31.700 0.048 0.000 0.788 368 A N -0.342 122.470 122.820 -0.015 0.000 1.873 368 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 368 A C 2.295 179.883 177.584 0.006 0.000 1.186 368 A CA 2.223 54.216 52.037 -0.074 0.000 0.616 368 A CB -1.919 16.909 19.000 -0.286 0.000 0.823 368 A HN 0.162 nan 8.150 nan 0.000 0.442 369 V N -2.282 117.540 119.914 -0.155 0.000 2.490 369 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 369 V C 2.138 178.079 176.094 -0.256 0.000 1.061 369 V CA 2.730 64.737 62.300 -0.489 0.000 1.064 369 V CB -1.904 29.493 31.823 -0.709 0.000 0.670 369 V HN 0.433 nan 8.190 nan 0.000 0.461 370 T N 0.487 115.034 114.554 -0.011 0.000 2.777 370 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 370 T C 1.995 176.840 174.700 0.242 0.000 1.040 370 T CA 1.909 64.089 62.100 0.133 0.000 1.141 370 T CB -0.371 68.570 68.868 0.120 0.000 0.868 370 T HN 0.500 nan 8.240 nan 0.000 0.444 371 R N 1.970 122.629 120.500 0.266 0.000 2.127 371 R HA -0.043 4.296 4.340 -0.002 0.000 0.238 371 R C 2.217 178.526 176.300 0.015 0.000 1.134 371 R CA 1.302 57.434 56.100 0.053 0.000 0.975 371 R CB -0.234 30.097 30.300 0.051 0.000 0.865 371 R HN 0.511 nan 8.270 nan 0.000 0.447 372 R N -1.530 118.996 120.500 0.044 0.000 2.320 372 R HA 0.223 4.562 4.340 -0.002 0.000 0.211 372 R C 0.514 176.918 176.300 0.173 0.000 0.931 372 R CA 0.729 56.833 56.100 0.006 0.000 1.071 372 R CB 0.284 30.536 30.300 -0.081 0.000 1.025 372 R HN 0.271 nan 8.270 nan 0.000 0.495 373 G N 0.275 109.182 108.800 0.178 0.000 2.184 373 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.206 373 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.206 373 G C -0.311 174.649 174.900 0.100 0.000 0.995 373 G CA -0.517 44.721 45.100 0.231 0.000 0.651 373 G HN 0.179 nan 8.290 nan 0.000 0.511 374 F N 2.240 122.007 119.950 -0.305 0.000 2.538 374 F HA 0.548 5.073 4.527 -0.002 0.000 0.371 374 F C 1.210 176.865 175.800 -0.241 0.000 1.087 374 F CA -0.071 57.636 58.000 -0.488 0.000 1.250 374 F CB 0.779 39.583 39.000 -0.327 0.000 1.110 374 F HN 0.072 nan 8.300 nan 0.000 0.570 375 K N 2.058 122.405 120.400 -0.088 0.000 2.270 375 K HA 0.315 4.633 4.320 -0.002 0.000 0.248 375 K C 0.938 177.506 176.600 -0.053 0.000 1.076 375 K CA -0.783 55.486 56.287 -0.030 0.000 0.957 375 K CB 0.728 33.221 32.500 -0.012 0.000 1.400 375 K HN 0.276 nan 8.250 nan 0.000 0.573 376 E N 0.878 121.052 120.200 -0.043 0.000 2.077 376 E HA -0.197 4.151 4.350 -0.002 0.000 0.193 376 E C 1.777 178.323 176.600 -0.089 0.000 0.989 376 E CA 1.747 58.114 56.400 -0.054 0.000 0.800 376 E CB -0.278 29.395 29.700 -0.045 0.000 0.746 376 E HN 0.602 nan 8.360 nan 0.000 0.452 377 A N 0.930 123.693 122.820 -0.095 0.000 1.908 377 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 377 A C 1.946 179.414 177.584 -0.193 0.000 1.181 377 A CA 1.842 53.807 52.037 -0.119 0.000 0.627 377 A CB -0.447 18.505 19.000 -0.079 0.000 0.818 377 A HN 0.118 nan 8.150 nan 0.000 0.445 378 E N -0.448 119.602 120.200 -0.250 0.000 2.072 378 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 378 E C 2.130 178.548 176.600 -0.305 0.000 0.982 378 E CA 1.474 57.627 56.400 -0.411 0.000 0.803 378 E CB -0.511 28.695 29.700 -0.824 0.000 0.755 378 E HN 0.619 nan 8.360 nan 0.000 0.453 379 V N -0.824 119.014 119.914 -0.127 0.000 2.667 379 V HA -0.100 4.019 4.120 -0.002 0.000 0.252 379 V C 1.756 177.759 176.094 -0.151 0.000 1.065 379 V CA 1.333 63.612 62.300 -0.034 0.000 1.083 379 V CB -0.285 31.574 31.823 0.061 0.000 0.692 379 V HN 0.058 nan 8.190 nan 0.000 0.468 380 K N 0.363 120.645 120.400 -0.198 0.000 2.062 380 K HA -0.122 4.197 4.320 -0.002 0.000 0.205 380 K C 2.306 178.683 176.600 -0.371 0.000 1.051 380 K CA 1.616 57.759 56.287 -0.239 0.000 0.941 380 K CB -0.156 32.234 32.500 -0.183 0.000 0.719 380 K HN 0.659 nan 8.250 nan 0.000 0.440 381 E N 1.080 121.000 120.200 -0.467 0.000 2.051 381 E HA -0.222 4.126 4.350 -0.002 0.000 0.192 381 E C 2.078 177.885 176.600 -1.322 0.000 0.991 381 E CA 0.937 56.871 56.400 -0.777 0.000 0.799 381 E CB 0.007 29.282 29.700 -0.708 0.000 0.748 381 E HN 0.084 nan 8.360 nan 0.000 0.449 382 L N 1.054 121.658 121.223 -1.031 0.000 2.012 382 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 382 L C 2.282 178.954 176.870 -0.330 0.000 1.073 382 L CA 2.447 56.892 54.840 -0.658 0.000 0.748 382 L CB -0.920 41.046 42.059 -0.154 0.000 0.891 382 L HN 0.151 nan 8.230 nan 0.000 0.431 383 A N -0.436 122.187 122.820 -0.329 0.000 1.940 383 A HA -0.108 4.210 4.320 -0.002 0.000 0.219 383 A C 2.355 179.625 177.584 -0.525 0.000 1.176 383 A CA 1.711 53.462 52.037 -0.477 0.000 0.631 383 A CB -1.668 16.945 19.000 -0.645 0.000 0.814 383 A HN 0.581 nan 8.150 nan 0.000 0.446 384 G N -0.844 107.694 108.800 -0.438 0.000 2.418 384 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.217 384 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.217 384 G C 0.718 175.597 174.900 -0.034 0.000 1.158 384 G CA 0.569 45.509 45.100 -0.266 0.000 0.771 384 G HN 0.475 nan 8.290 nan 0.000 0.545 388 D N 1.732 122.205 120.400 0.122 0.000 2.123 388 D HA -0.104 4.534 4.640 -0.002 0.000 0.196 388 D C 1.894 178.263 176.300 0.116 0.000 0.992 388 D CA 1.478 55.555 54.000 0.129 0.000 0.833 388 D CB -0.232 40.649 40.800 0.134 0.000 0.954 388 D HN 0.370 nan 8.370 nan 0.000 0.455 389 V N 1.140 121.121 119.914 0.112 0.000 2.270 389 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 389 V C 2.646 178.803 176.094 0.106 0.000 1.043 389 V CA 1.145 63.502 62.300 0.094 0.000 1.014 389 V CB -0.450 31.426 31.823 0.089 0.000 0.645 389 V HN 0.193 nan 8.190 nan 0.000 0.447 390 L N -0.259 121.036 121.223 0.121 0.000 2.141 390 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 390 L C 2.211 179.225 176.870 0.241 0.000 1.094 390 L CA 1.230 56.171 54.840 0.167 0.000 0.763 390 L CB -0.718 41.416 42.059 0.126 0.000 0.908 390 L HN 0.340 nan 8.230 nan 0.000 0.437 391 D N 0.136 120.689 120.400 0.255 0.000 2.264 391 D HA -0.089 4.549 4.640 -0.002 0.000 0.208 391 D C 0.697 177.069 176.300 0.121 0.000 0.966 391 D CA 1.019 55.138 54.000 0.199 0.000 0.864 391 D CB 0.009 40.918 40.800 0.181 0.000 0.933 391 D HN 0.274 nan 8.370 nan 0.000 0.499 392 N N 0.214 118.978 118.700 0.106 0.000 2.664 392 N HA 0.119 4.858 4.740 -0.002 0.000 0.287 392 N C 0.692 176.241 175.510 0.065 0.000 1.869 392 N CA -0.047 53.047 53.050 0.073 0.000 0.832 392 N CB 0.976 39.501 38.487 0.062 0.000 1.293 392 N HN 0.090 nan 8.380 nan 0.000 0.498 393 I N 0.941 121.553 120.570 0.070 0.000 2.614 393 I HA -0.182 3.987 4.170 -0.002 0.000 0.258 393 I C 0.586 176.731 176.117 0.047 0.000 1.189 393 I CA 1.209 62.547 61.300 0.063 0.000 1.462 393 I CB 0.336 38.378 38.000 0.070 0.000 1.092 393 I HN 0.169 nan 8.210 nan 0.000 0.442 394 N N -0.573 118.151 118.700 0.040 0.000 2.401 394 N HA 0.060 4.799 4.740 -0.002 0.000 0.264 394 N C -0.648 174.878 175.510 0.026 0.000 1.238 394 N CA -0.354 52.715 53.050 0.031 0.000 0.889 394 N CB -0.214 38.290 38.487 0.028 0.000 1.196 394 N HN 0.090 nan 8.380 nan 0.000 0.511 395 D N 0.462 120.879 120.400 0.028 0.000 2.443 395 D HA 0.113 4.752 4.640 -0.002 0.000 0.221 395 D C 0.977 177.287 176.300 0.015 0.000 1.097 395 D CA -0.345 53.667 54.000 0.021 0.000 0.865 395 D CB 1.355 42.169 40.800 0.024 0.000 1.034 395 D HN 0.065 nan 8.370 nan 0.000 0.511 396 E N 3.424 123.631 120.200 0.011 0.000 2.130 396 E HA -0.205 4.143 4.350 -0.002 0.000 0.196 396 E C 1.632 178.230 176.600 -0.003 0.000 0.998 396 E CA 1.761 58.164 56.400 0.005 0.000 0.806 396 E CB -0.121 29.581 29.700 0.003 0.000 0.738 396 E HN 0.531 nan 8.360 nan 0.000 0.459 397 A N -0.639 122.180 122.820 -0.003 0.000 1.930 397 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 397 A C 2.431 180.005 177.584 -0.018 0.000 1.175 397 A CA 1.937 53.967 52.037 -0.011 0.000 0.627 397 A CB -0.931 18.064 19.000 -0.007 0.000 0.815 397 A HN 0.361 nan 8.150 nan 0.000 0.443 398 T N 0.490 115.040 114.554 -0.007 0.000 2.708 398 T HA -0.111 4.237 4.350 -0.002 0.000 0.266 398 T C 1.805 176.492 174.700 -0.021 0.000 1.037 398 T CA 1.556 63.651 62.100 -0.008 0.000 1.146 398 T CB -0.438 68.440 68.868 0.018 0.000 0.865 398 T HN 0.417 nan 8.240 nan 0.000 0.435 399 I N 1.013 121.578 120.570 -0.009 0.000 2.163 399 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 399 I C 2.645 178.737 176.117 -0.040 0.000 1.085 399 I CA 1.549 62.841 61.300 -0.014 0.000 1.347 399 I CB -0.403 37.598 38.000 0.003 0.000 1.044 399 I HN 0.345 nan 8.210 nan 0.000 0.408 400 E N 0.302 120.477 120.200 -0.040 0.000 2.077 400 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 400 E C 2.373 178.920 176.600 -0.087 0.000 0.989 400 E CA 0.872 57.239 56.400 -0.055 0.000 0.800 400 E CB -0.069 29.607 29.700 -0.040 0.000 0.746 400 E HN 0.397 nan 8.360 nan 0.000 0.452 401 R N 0.366 120.809 120.500 -0.094 0.000 2.073 401 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 401 R C 2.429 178.587 176.300 -0.236 0.000 1.134 401 R CA 1.158 57.175 56.100 -0.137 0.000 0.952 401 R CB -0.336 29.898 30.300 -0.111 0.000 0.850 401 R HN 0.081 nan 8.270 nan 0.000 0.433 402 V N 1.388 121.164 119.914 -0.231 0.000 2.358 402 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 402 V C 2.400 178.311 176.094 -0.306 0.000 1.047 402 V CA 1.677 63.768 62.300 -0.349 0.000 1.035 402 V CB -0.455 31.272 31.823 -0.161 0.000 0.658 402 V HN 0.323 nan 8.190 nan 0.000 0.452 403 K N 0.439 120.735 120.400 -0.173 0.000 2.074 403 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 403 K C 2.153 178.655 176.600 -0.165 0.000 1.048 403 K CA 1.806 58.010 56.287 -0.139 0.000 0.926 403 K CB -0.373 32.070 32.500 -0.096 0.000 0.713 403 K HN 0.433 nan 8.250 nan 0.000 0.444 404 A N 1.238 123.952 122.820 -0.176 0.000 1.902 404 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 404 A C 1.893 179.350 177.584 -0.211 0.000 1.181 404 A CA 1.679 53.620 52.037 -0.160 0.000 0.623 404 A CB -0.343 18.575 19.000 -0.137 0.000 0.818 404 A HN 0.321 nan 8.150 nan 0.000 0.443 405 K N -0.474 119.698 120.400 -0.379 0.000 2.097 405 K HA -0.037 4.281 4.320 -0.002 0.000 0.205 405 K C 1.881 178.246 176.600 -0.392 0.000 1.050 405 K CA 1.249 57.211 56.287 -0.541 0.000 0.938 405 K CB -0.332 31.424 32.500 -1.240 0.000 0.718 405 K HN 0.308 nan 8.250 nan 0.000 0.442 406 V N 2.080 121.803 119.914 -0.319 0.000 2.343 406 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 406 V C 2.232 178.362 176.094 0.059 0.000 1.051 406 V CA 1.613 63.923 62.300 0.016 0.000 1.036 406 V CB -0.400 31.446 31.823 0.038 0.000 0.654 406 V HN 0.271 nan 8.190 nan 0.000 0.451 407 L N -0.061 121.147 121.223 -0.025 0.000 2.046 407 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 407 L C 2.354 179.241 176.870 0.029 0.000 1.077 407 L CA 2.088 56.927 54.840 -0.001 0.000 0.747 407 L CB -0.682 41.354 42.059 -0.039 0.000 0.896 407 L HN 0.418 nan 8.230 nan 0.000 0.432 408 D N 0.655 121.059 120.400 0.007 0.000 2.097 408 D HA -0.218 4.421 4.640 -0.002 0.000 0.195 408 D C 2.127 178.479 176.300 0.087 0.000 0.989 408 D CA 1.571 55.587 54.000 0.025 0.000 0.827 408 D CB -0.023 40.777 40.800 -0.000 0.000 0.966 408 D HN 0.450 nan 8.370 nan 0.000 0.456 409 I N -1.463 119.203 120.570 0.160 0.000 2.315 409 I HA -0.167 4.002 4.170 -0.002 0.000 0.248 409 I C 2.135 178.443 176.117 0.319 0.000 1.117 409 I CA 0.706 62.152 61.300 0.242 0.000 1.404 409 I CB -0.740 37.421 38.000 0.268 0.000 1.071 409 I HN 0.074 nan 8.210 nan 0.000 0.419 410 C N 1.824 121.304 119.300 0.300 0.000 2.413 410 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 410 C C 3.347 178.454 174.990 0.195 0.000 1.248 410 C CA 1.191 60.390 59.018 0.302 0.000 1.742 410 C CB -1.410 26.457 27.740 0.213 0.000 2.017 410 C HN 0.729 nan 8.230 nan 0.000 0.481 411 A N -0.063 122.823 122.820 0.110 0.000 1.933 411 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 411 A C 2.235 179.809 177.584 -0.017 0.000 1.175 411 A CA 1.690 53.752 52.037 0.042 0.000 0.628 411 A CB -0.583 18.426 19.000 0.015 0.000 0.814 411 A HN 0.667 nan 8.150 nan 0.000 0.444 412 R N -2.147 118.319 120.500 -0.058 0.000 2.189 412 R HA 0.016 4.355 4.340 -0.002 0.000 0.218 412 R C -0.652 175.284 176.300 -0.607 0.000 1.074 412 R CA 0.649 56.550 56.100 -0.331 0.000 0.991 412 R CB -0.032 30.034 30.300 -0.390 0.000 0.883 412 R HN 0.428 nan 8.270 nan 0.000 0.457 413 F N 1.646 121.637 119.950 0.067 0.000 2.531 413 F HA 0.391 4.917 4.527 -0.002 0.000 0.333 413 F C -2.173 173.689 175.800 0.104 0.000 1.292 413 F CA -2.816 55.255 58.000 0.119 0.000 1.184 413 F CB 1.291 40.442 39.000 0.252 0.000 1.426 413 F HN -0.112 nan 8.300 nan 0.000 0.559 414 P HA 0.117 nan 4.420 nan 0.000 0.272 414 P C 0.815 178.100 177.300 -0.025 0.000 1.223 414 P CA 0.001 63.131 63.100 0.050 0.000 0.784 414 P CB 2.145 33.858 31.700 0.021 0.000 0.923 415 V N 1.498 121.323 119.914 -0.149 0.000 2.251 415 V HA -0.131 3.988 4.120 -0.002 0.000 0.237 415 V C 0.762 176.592 176.094 -0.440 0.000 1.040 415 V CA 1.569 63.611 62.300 -0.430 0.000 1.005 415 V CB -1.310 30.052 31.823 -0.768 0.000 0.645 415 V HN 0.396 nan 8.190 nan 0.000 0.458 416 Y N 1.120 121.357 120.300 -0.105 0.000 2.714 416 Y HA 0.661 5.210 4.550 -0.002 0.000 0.333 416 Y C 0.254 176.140 175.900 -0.023 0.000 1.220 416 Y CA 0.359 58.428 58.100 -0.051 0.000 1.513 416 Y CB -0.057 38.380 38.460 -0.038 0.000 1.435 416 Y HN 0.316 nan 8.280 nan 0.000 0.489 417 A N 0.000 122.850 122.820 0.050 0.000 2.254 417 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 417 A CA 0.000 52.063 52.037 0.044 0.000 0.836 417 A CB 0.000 19.016 19.000 0.026 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486