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 3hjj_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKTEKDKX LAGEXYIADD EELVADRVEA KRLTRLYNEA VETGDERRFT DATA SEQUENCE LLNQLLGSSA DGKAQINPDF RCDYGYNIHV GKSFFANFNC VILDVCEVRI DATA SEQUENCE GDHCXFAPGV HIYTATHPLH PVERNSGKEY GKPVKIGNNV WVGGGAIINP DATA SEQUENCE GVSIGDNAVI ASGAVVTKDV PNNVVVGGNP AKVIKTIEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.050 53.050 0.001 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 T N -0.252 114.304 114.554 0.003 0.000 2.922 3 T HA 0.377 4.727 4.350 -0.000 0.000 0.281 3 T C 0.762 175.476 174.700 0.023 0.000 1.005 3 T CA -0.668 61.440 62.100 0.013 0.000 0.982 3 T CB 1.278 70.149 68.868 0.006 0.000 1.158 3 T HN 0.503 nan 8.240 nan 0.000 0.566 4 E N 0.296 120.524 120.200 0.047 0.000 2.153 4 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 4 E C 1.898 178.507 176.600 0.016 0.000 0.988 4 E CA 1.152 57.604 56.400 0.086 0.000 0.811 4 E CB -0.284 29.505 29.700 0.147 0.000 0.746 4 E HN 0.789 nan 8.360 nan 0.000 0.466 5 K N 0.941 121.326 120.400 -0.025 0.000 2.057 5 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 5 K C 1.545 178.073 176.600 -0.121 0.000 1.049 5 K CA 1.650 57.872 56.287 -0.108 0.000 0.931 5 K CB 0.083 32.536 32.500 -0.077 0.000 0.714 5 K HN -0.066 nan 8.250 nan 0.000 0.440 6 D N 1.048 121.408 120.400 -0.066 0.000 2.123 6 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 6 D C 0.519 176.791 176.300 -0.048 0.000 0.992 6 D CA 1.192 55.160 54.000 -0.054 0.000 0.833 6 D CB -0.024 40.759 40.800 -0.029 0.000 0.954 6 D HN 0.313 nan 8.370 nan 0.000 0.455 10 A N 0.404 123.207 122.820 -0.028 0.000 2.251 10 A HA 0.514 4.834 4.320 -0.000 0.000 0.209 10 A C 1.647 179.252 177.584 0.034 0.000 1.187 10 A CA 1.008 53.047 52.037 0.003 0.000 0.823 10 A CB -0.276 18.725 19.000 0.003 0.000 0.846 10 A HN 0.747 nan 8.150 nan 0.000 0.486 11 G N -0.463 108.371 108.800 0.056 0.000 2.143 11 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 11 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 11 G C -0.058 174.938 174.900 0.161 0.000 0.991 11 G CA 0.543 45.722 45.100 0.131 0.000 0.689 11 G HN 0.622 nan 8.290 nan 0.000 0.522 15 I N 3.616 124.250 120.570 0.106 0.000 2.363 15 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 15 I C 1.252 177.430 176.117 0.102 0.000 1.075 15 I CA 0.278 61.596 61.300 0.030 0.000 1.333 15 I CB 1.305 39.345 38.000 0.066 0.000 1.415 15 I HN 0.951 nan 8.210 nan 0.000 0.502 16 A N 4.591 127.388 122.820 -0.038 0.000 1.972 16 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 16 A C 1.513 179.194 177.584 0.161 0.000 1.169 16 A CA 1.367 53.473 52.037 0.115 0.000 0.635 16 A CB -0.232 18.777 19.000 0.015 0.000 0.810 16 A HN 0.694 nan 8.150 nan 0.000 0.446 17 D N 0.027 120.484 120.400 0.094 0.000 2.325 17 D HA 0.113 4.753 4.640 -0.000 0.000 0.225 17 D C -0.097 176.255 176.300 0.088 0.000 1.096 17 D CA -0.103 53.947 54.000 0.082 0.000 0.844 17 D CB -0.379 40.450 40.800 0.048 0.000 0.925 17 D HN 0.546 nan 8.370 nan 0.000 0.513 18 D N 0.859 121.328 120.400 0.115 0.000 2.525 18 D HA -0.087 4.553 4.640 -0.000 0.000 0.235 18 D C 1.302 177.662 176.300 0.101 0.000 1.137 18 D CA 0.478 54.541 54.000 0.106 0.000 0.868 18 D CB 0.935 41.814 40.800 0.131 0.000 1.180 18 D HN 0.010 nan 8.370 nan 0.000 0.465 19 E N 2.226 122.472 120.200 0.076 0.000 2.110 19 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 19 E C 1.469 178.117 176.600 0.080 0.000 0.988 19 E CA 0.733 57.174 56.400 0.068 0.000 0.804 19 E CB 0.065 29.795 29.700 0.050 0.000 0.745 19 E HN 0.696 nan 8.360 nan 0.000 0.458 20 E N 1.042 121.292 120.200 0.083 0.000 2.077 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 20 E C 2.165 178.851 176.600 0.143 0.000 0.989 20 E CA 0.693 57.147 56.400 0.091 0.000 0.800 20 E CB 0.042 29.782 29.700 0.067 0.000 0.746 20 E HN 0.204 nan 8.360 nan 0.000 0.452 21 L N 0.287 121.612 121.223 0.171 0.000 2.027 21 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 21 L C 2.600 179.622 176.870 0.253 0.000 1.074 21 L CA 0.686 55.695 54.840 0.281 0.000 0.745 21 L CB -0.440 41.794 42.059 0.293 0.000 0.898 21 L HN 0.094 nan 8.230 nan 0.000 0.433 22 V N 0.441 120.449 119.914 0.158 0.000 2.282 22 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 22 V C 2.800 178.938 176.094 0.073 0.000 1.057 22 V CA 2.025 64.380 62.300 0.093 0.000 1.032 22 V CB -0.972 30.892 31.823 0.069 0.000 0.645 22 V HN 0.509 nan 8.190 nan 0.000 0.447 23 A N -0.338 122.535 122.820 0.088 0.000 1.933 23 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 23 A C 1.967 179.610 177.584 0.097 0.000 1.175 23 A CA 2.036 54.119 52.037 0.077 0.000 0.628 23 A CB -0.596 18.449 19.000 0.074 0.000 0.814 23 A HN 0.556 nan 8.150 nan 0.000 0.444 24 D N -0.510 119.990 120.400 0.166 0.000 2.117 24 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 24 D C 2.238 178.583 176.300 0.075 0.000 0.982 24 D CA 1.015 55.158 54.000 0.239 0.000 0.828 24 D CB -0.302 40.804 40.800 0.510 0.000 0.967 24 D HN 0.451 nan 8.370 nan 0.000 0.464 25 R N 0.287 120.755 120.500 -0.054 0.000 2.075 25 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 25 R C 2.366 178.593 176.300 -0.122 0.000 1.126 25 R CA 0.530 56.479 56.100 -0.252 0.000 0.963 25 R CB -0.412 29.705 30.300 -0.305 0.000 0.858 25 R HN 0.086 nan 8.270 nan 0.000 0.435 26 V N 1.490 121.377 119.914 -0.046 0.000 2.295 26 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 26 V C 2.397 178.484 176.094 -0.011 0.000 1.049 26 V CA 2.070 64.355 62.300 -0.024 0.000 1.024 26 V CB -0.487 31.336 31.823 0.001 0.000 0.648 26 V HN 0.412 nan 8.190 nan 0.000 0.447 27 E N 0.287 120.495 120.200 0.013 0.000 2.077 27 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 27 E C 2.210 178.819 176.600 0.015 0.000 0.989 27 E CA 1.422 57.840 56.400 0.029 0.000 0.800 27 E CB -0.260 29.479 29.700 0.064 0.000 0.746 27 E HN 0.553 nan 8.360 nan 0.000 0.452 28 A N 1.317 124.128 122.820 -0.015 0.000 1.908 28 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 28 A C 2.073 179.632 177.584 -0.042 0.000 1.181 28 A CA 1.793 53.804 52.037 -0.042 0.000 0.627 28 A CB -0.412 18.509 19.000 -0.132 0.000 0.818 28 A HN 0.181 nan 8.150 nan 0.000 0.445 29 K N -1.069 119.295 120.400 -0.060 0.000 2.097 29 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 29 K C 2.366 178.962 176.600 -0.008 0.000 1.049 29 K CA 1.521 57.780 56.287 -0.046 0.000 0.933 29 K CB -0.135 32.331 32.500 -0.056 0.000 0.717 29 K HN 0.381 nan 8.250 nan 0.000 0.442 30 R N 0.755 121.256 120.500 0.001 0.000 2.075 30 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 30 R C 2.220 178.541 176.300 0.035 0.000 1.126 30 R CA 0.892 57.001 56.100 0.016 0.000 0.963 30 R CB -0.212 30.098 30.300 0.017 0.000 0.858 30 R HN 0.071 nan 8.270 nan 0.000 0.435 31 L N 0.146 121.395 121.223 0.043 0.000 2.109 31 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 31 L C 1.722 178.657 176.870 0.109 0.000 1.086 31 L CA 1.954 56.836 54.840 0.069 0.000 0.760 31 L CB -0.705 41.393 42.059 0.064 0.000 0.910 31 L HN 0.135 nan 8.230 nan 0.000 0.437 32 T N -0.032 114.579 114.554 0.096 0.000 2.720 32 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 32 T C 1.967 176.761 174.700 0.156 0.000 1.037 32 T CA 1.741 63.933 62.100 0.153 0.000 1.144 32 T CB -0.280 68.631 68.868 0.071 0.000 0.864 32 T HN 0.397 nan 8.240 nan 0.000 0.444 33 R N 0.699 121.248 120.500 0.082 0.000 2.073 33 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 33 R C 2.370 178.700 176.300 0.049 0.000 1.134 33 R CA 1.273 57.406 56.100 0.055 0.000 0.952 33 R CB -0.487 29.830 30.300 0.028 0.000 0.850 33 R HN 0.367 nan 8.270 nan 0.000 0.433 34 L N -0.222 121.037 121.223 0.059 0.000 2.046 34 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 34 L C 2.518 179.409 176.870 0.035 0.000 1.077 34 L CA 1.644 56.509 54.840 0.042 0.000 0.747 34 L CB -0.717 41.375 42.059 0.054 0.000 0.896 34 L HN 0.288 nan 8.230 nan 0.000 0.432 35 Y N 1.226 121.533 120.300 0.011 0.000 2.097 35 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 35 Y C 2.581 178.478 175.900 -0.004 0.000 1.152 35 Y CA 1.893 59.993 58.100 -0.000 0.000 1.136 35 Y CB -0.181 38.296 38.460 0.028 0.000 0.975 35 Y HN 0.206 nan 8.280 nan 0.000 0.498 36 N N 0.716 119.338 118.700 -0.130 0.000 2.104 36 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 36 N C 1.651 177.046 175.510 -0.193 0.000 1.024 36 N CA 1.885 54.835 53.050 -0.167 0.000 0.853 36 N CB -0.402 38.109 38.487 0.038 0.000 1.008 36 N HN 0.610 nan 8.380 nan 0.000 0.424 37 E N 0.737 120.862 120.200 -0.125 0.000 2.058 37 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 37 E C 1.998 178.507 176.600 -0.152 0.000 0.997 37 E CA 1.181 57.520 56.400 -0.102 0.000 0.801 37 E CB -0.118 29.548 29.700 -0.056 0.000 0.746 37 E HN 0.360 nan 8.360 nan 0.000 0.450 38 A N 0.973 123.665 122.820 -0.213 0.000 1.877 38 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 38 A C 2.432 179.836 177.584 -0.300 0.000 1.186 38 A CA 1.509 53.407 52.037 -0.231 0.000 0.620 38 A CB -0.791 18.073 19.000 -0.227 0.000 0.822 38 A HN 0.231 nan 8.150 nan 0.000 0.443 39 V N -0.038 119.591 119.914 -0.474 0.000 2.453 39 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 39 V C 2.173 178.146 176.094 -0.202 0.000 1.048 39 V CA 2.394 64.456 62.300 -0.397 0.000 1.049 39 V CB -0.546 30.956 31.823 -0.534 0.000 0.672 39 V HN 0.678 nan 8.190 nan 0.000 0.457 40 E N 0.196 120.301 120.200 -0.159 0.000 2.110 40 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 40 E C 2.036 178.603 176.600 -0.055 0.000 0.988 40 E CA 1.897 58.258 56.400 -0.065 0.000 0.804 40 E CB -0.207 29.467 29.700 -0.044 0.000 0.745 40 E HN 0.838 nan 8.360 nan 0.000 0.458 41 T N -3.106 111.402 114.554 -0.077 0.000 3.129 41 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 41 T C 1.335 176.003 174.700 -0.054 0.000 1.117 41 T CA 0.381 62.449 62.100 -0.054 0.000 1.034 41 T CB 0.543 69.381 68.868 -0.050 0.000 0.968 41 T HN 0.239 nan 8.240 nan 0.000 0.526 42 G N 1.623 110.376 108.800 -0.078 0.000 2.198 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 42 G C -0.366 174.495 174.900 -0.065 0.000 1.042 42 G CA 0.124 45.183 45.100 -0.068 0.000 0.791 42 G HN 0.727 nan 8.290 nan 0.000 0.502 43 D N -0.371 119.974 120.400 -0.091 0.000 2.256 43 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 43 D C 1.334 177.590 176.300 -0.074 0.000 1.093 43 D CA -0.356 53.605 54.000 -0.065 0.000 0.882 43 D CB 0.989 41.752 40.800 -0.061 0.000 1.185 43 D HN 0.141 nan 8.370 nan 0.000 0.437 44 E N 2.883 123.079 120.200 -0.007 0.000 2.160 44 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 44 E C 1.336 177.974 176.600 0.063 0.000 0.991 44 E CA 1.284 57.721 56.400 0.062 0.000 0.810 44 E CB 0.119 29.882 29.700 0.106 0.000 0.742 44 E HN 0.279 nan 8.360 nan 0.000 0.466 45 R N 0.286 120.799 120.500 0.022 0.000 2.357 45 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 45 R C 1.938 178.242 176.300 0.007 0.000 1.047 45 R CA 0.952 57.076 56.100 0.040 0.000 1.034 45 R CB -0.558 29.760 30.300 0.029 0.000 0.875 45 R HN 0.388 nan 8.270 nan 0.000 0.473 46 R N -0.832 119.594 120.500 -0.123 0.000 2.117 46 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 46 R C 1.253 177.530 176.300 -0.038 0.000 1.143 46 R CA 1.721 57.721 56.100 -0.168 0.000 0.968 46 R CB -0.828 29.209 30.300 -0.437 0.000 0.863 46 R HN 0.209 nan 8.270 nan 0.000 0.444 47 F N 1.963 121.984 119.950 0.120 0.000 2.146 47 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 47 F C 2.645 178.480 175.800 0.059 0.000 1.096 47 F CA 1.550 59.600 58.000 0.083 0.000 1.275 47 F CB -0.534 38.492 39.000 0.044 0.000 1.008 47 F HN -0.015 nan 8.300 nan 0.000 0.480 48 T N 1.176 115.862 114.554 0.220 0.000 2.665 48 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 48 T C 2.080 176.844 174.700 0.106 0.000 1.035 48 T CA 1.528 63.709 62.100 0.134 0.000 1.151 48 T CB -0.645 68.284 68.868 0.101 0.000 0.862 48 T HN 0.177 nan 8.240 nan 0.000 0.438 49 L N 0.045 121.341 121.223 0.122 0.000 2.056 49 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 49 L C 2.474 179.390 176.870 0.077 0.000 1.078 49 L CA 0.651 55.566 54.840 0.125 0.000 0.749 49 L CB -0.566 41.606 42.059 0.188 0.000 0.901 49 L HN 0.182 nan 8.230 nan 0.000 0.433 50 L N 0.264 121.513 121.223 0.044 0.000 2.083 50 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 50 L C 2.135 178.948 176.870 -0.096 0.000 1.083 50 L CA 1.706 56.422 54.840 -0.207 0.000 0.752 50 L CB -0.750 41.120 42.059 -0.315 0.000 0.899 50 L HN 0.270 nan 8.230 nan 0.000 0.433 51 N N -0.808 117.894 118.700 0.003 0.000 2.512 51 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 51 N C 1.504 177.020 175.510 0.009 0.000 1.073 51 N CA 0.540 53.595 53.050 0.008 0.000 0.911 51 N CB -0.043 38.469 38.487 0.041 0.000 0.964 51 N HN 0.478 nan 8.380 nan 0.000 0.447 52 Q N -0.065 119.746 119.800 0.019 0.000 2.354 52 Q HA 0.105 4.444 4.340 -0.000 0.000 0.203 52 Q C 1.843 177.860 176.000 0.029 0.000 0.933 52 Q CA 0.158 55.979 55.803 0.030 0.000 0.901 52 Q CB 0.064 28.828 28.738 0.043 0.000 1.007 52 Q HN 0.288 nan 8.270 nan 0.000 0.495 53 L N -0.204 121.017 121.223 -0.003 0.000 2.130 53 L HA 0.144 4.484 4.340 -0.000 0.000 0.200 53 L C 0.663 177.526 176.870 -0.012 0.000 1.075 53 L CA 0.915 55.754 54.840 -0.001 0.000 0.768 53 L CB -0.215 41.824 42.059 -0.033 0.000 0.933 53 L HN 0.002 nan 8.230 nan 0.000 0.451 54 L N -0.059 121.122 121.223 -0.070 0.000 2.467 54 L HA 0.188 4.528 4.340 -0.000 0.000 0.270 54 L C 1.840 178.651 176.870 -0.098 0.000 1.205 54 L CA 0.258 55.032 54.840 -0.110 0.000 0.828 54 L CB 0.171 42.128 42.059 -0.170 0.000 1.101 54 L HN 0.286 nan 8.230 nan 0.000 0.479 55 G N 1.296 109.972 108.800 -0.208 0.000 2.418 55 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 55 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 55 G C 0.429 175.278 174.900 -0.086 0.000 1.158 55 G CA 0.952 45.919 45.100 -0.221 0.000 0.771 55 G HN 0.698 nan 8.290 nan 0.000 0.545 56 S N -2.086 113.548 115.700 -0.110 0.000 2.578 56 S HA 0.570 5.040 4.470 -0.000 0.000 0.272 56 S C -0.935 173.644 174.600 -0.035 0.000 1.145 56 S CA 0.033 58.242 58.200 0.014 0.000 0.835 56 S CB 1.642 64.936 63.200 0.156 0.000 1.104 56 S HN 1.054 nan 8.310 nan 0.000 0.458 57 S N 0.295 115.977 115.700 -0.029 0.000 2.549 57 S HA 0.818 5.288 4.470 -0.000 0.000 0.280 57 S C 0.855 175.439 174.600 -0.027 0.000 1.109 57 S CA -0.460 57.712 58.200 -0.047 0.000 0.905 57 S CB 1.368 64.534 63.200 -0.058 0.000 1.081 57 S HN 1.857 nan 8.310 nan 0.000 0.477 58 A N 1.448 124.249 122.820 -0.031 0.000 1.969 58 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 58 A C 1.372 178.935 177.584 -0.035 0.000 1.169 58 A CA 1.802 53.822 52.037 -0.027 0.000 0.635 58 A CB -0.743 18.239 19.000 -0.030 0.000 0.810 58 A HN 0.973 nan 8.150 nan 0.000 0.445 59 D N -3.757 116.615 120.400 -0.047 0.000 2.500 59 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 59 D C 1.045 177.299 176.300 -0.076 0.000 1.159 59 D CA 0.660 54.623 54.000 -0.062 0.000 0.828 59 D CB -0.673 40.080 40.800 -0.078 0.000 1.039 59 D HN 0.681 nan 8.370 nan 0.000 0.512 60 G N 0.997 109.765 108.800 -0.053 0.000 2.187 60 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 60 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 60 G C 0.566 175.418 174.900 -0.080 0.000 1.000 60 G CA 0.405 45.478 45.100 -0.043 0.000 0.718 60 G HN 0.293 nan 8.290 nan 0.000 0.519 61 K N -0.306 120.031 120.400 -0.106 0.000 2.826 61 K HA 0.587 4.907 4.320 -0.000 0.000 0.206 61 K C 0.837 177.465 176.600 0.046 0.000 1.116 61 K CA 0.235 56.379 56.287 -0.239 0.000 1.045 61 K CB 0.522 32.788 32.500 -0.389 0.000 0.758 61 K HN 0.797 nan 8.250 nan 0.000 0.465 62 A N 1.197 124.094 122.820 0.129 0.000 2.540 62 A HA 0.021 4.341 4.320 -0.000 0.000 0.239 62 A C 0.102 177.815 177.584 0.215 0.000 1.061 62 A CA 0.336 52.468 52.037 0.159 0.000 0.758 62 A CB 0.097 19.166 19.000 0.115 0.000 0.991 62 A HN 0.356 nan 8.150 nan 0.000 0.502 63 Q N 2.056 121.921 119.800 0.108 0.000 2.431 63 Q HA 0.567 4.907 4.340 -0.000 0.000 0.249 63 Q C -1.416 174.443 176.000 -0.235 0.000 1.025 63 Q CA -0.098 55.742 55.803 0.062 0.000 0.835 63 Q CB 0.358 29.201 28.738 0.174 0.000 1.207 63 Q HN 0.702 nan 8.270 nan 0.000 0.490 64 I N 3.423 123.893 120.570 -0.166 0.000 2.410 64 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 64 I C -0.296 175.742 176.117 -0.131 0.000 1.009 64 I CA -0.995 60.144 61.300 -0.268 0.000 1.111 64 I CB 1.596 39.380 38.000 -0.361 0.000 1.262 64 I HN 0.531 nan 8.210 nan 0.000 0.443 65 N N 7.764 126.297 118.700 -0.278 0.000 2.467 65 N HA 0.360 5.100 4.740 -0.000 0.000 0.262 65 N C -2.353 173.186 175.510 0.048 0.000 1.234 65 N CA -1.315 51.611 53.050 -0.205 0.000 0.952 65 N CB 0.730 38.881 38.487 -0.561 0.000 1.158 65 N HN 0.296 nan 8.380 nan 0.000 0.463 66 P HA 0.167 nan 4.420 nan 0.000 0.276 66 P C -0.997 176.483 177.300 0.299 0.000 1.252 66 P CA -0.298 62.924 63.100 0.203 0.000 0.802 66 P CB 0.769 32.548 31.700 0.131 0.000 1.035 67 D N 0.931 121.464 120.400 0.221 0.000 2.313 67 D HA 0.229 4.869 4.640 -0.000 0.000 0.239 67 D C -0.279 176.163 176.300 0.236 0.000 1.142 67 D CA -0.120 53.991 54.000 0.185 0.000 0.847 67 D CB -0.126 40.739 40.800 0.109 0.000 1.082 67 D HN 0.246 nan 8.370 nan 0.000 0.480 68 F N 3.448 123.477 119.950 0.132 0.000 2.429 68 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 68 F C 0.372 176.210 175.800 0.064 0.000 1.109 68 F CA -0.198 57.865 58.000 0.106 0.000 1.232 68 F CB 0.533 39.612 39.000 0.132 0.000 1.157 68 F HN 0.037 nan 8.300 nan 0.000 0.564 69 R N 5.188 125.258 120.500 -0.716 0.000 2.686 69 R HA 0.564 4.904 4.340 -0.000 0.000 0.286 69 R C -1.321 174.427 176.300 -0.920 0.000 0.969 69 R CA -0.662 55.065 56.100 -0.623 0.000 0.898 69 R CB 1.189 31.295 30.300 -0.322 0.000 1.183 69 R HN 0.911 nan 8.270 nan 0.000 0.456 70 C N -1.272 117.664 119.300 -0.608 0.000 3.241 70 C HA 0.490 4.950 4.460 -0.000 0.000 0.312 70 C C 0.861 175.670 174.990 -0.301 0.000 1.350 70 C CA -0.806 57.956 59.018 -0.428 0.000 1.415 70 C CB 1.905 29.440 27.740 -0.342 0.000 1.770 70 C HN 0.746 nan 8.230 nan 0.000 0.466 71 D N -0.408 119.829 120.400 -0.272 0.000 2.091 71 D HA 0.037 4.677 4.640 -0.000 0.000 0.199 71 D C 1.138 177.015 176.300 -0.705 0.000 0.980 71 D CA 1.988 55.727 54.000 -0.436 0.000 0.831 71 D CB -0.010 40.596 40.800 -0.323 0.000 0.987 71 D HN 0.822 nan 8.370 nan 0.000 0.460 72 Y N -1.686 118.435 120.300 -0.299 0.000 2.585 72 Y HA 0.272 4.822 4.550 -0.000 0.000 0.272 72 Y C 1.927 177.533 175.900 -0.490 0.000 1.119 72 Y CA 0.386 58.167 58.100 -0.531 0.000 1.255 72 Y CB 0.858 38.731 38.460 -0.978 0.000 1.284 72 Y HN 0.080 nan 8.280 nan 0.000 0.499 73 G N 0.851 109.536 108.800 -0.191 0.000 2.708 73 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.229 73 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.229 73 G C 1.043 175.881 174.900 -0.103 0.000 1.236 73 G CA 0.926 45.971 45.100 -0.092 0.000 0.749 73 G HN 0.493 nan 8.290 nan 0.000 0.515 74 Y N 1.260 121.566 120.300 0.010 0.000 2.571 74 Y HA 0.364 4.914 4.550 0.000 0.000 0.294 74 Y C 1.804 177.620 175.900 -0.139 0.000 1.141 74 Y CA 0.715 58.777 58.100 -0.064 0.000 1.308 74 Y CB -0.515 37.939 38.460 -0.011 0.000 1.002 74 Y HN 0.261 nan 8.280 nan 0.000 0.551 75 N N 0.884 119.568 118.700 -0.028 0.000 2.322 75 N HA 0.167 4.907 4.740 -0.000 0.000 0.194 75 N C -0.435 175.002 175.510 -0.121 0.000 1.126 75 N CA 0.210 53.271 53.050 0.018 0.000 0.845 75 N CB 0.248 38.750 38.487 0.026 0.000 0.976 75 N HN 0.385 nan 8.380 nan 0.000 0.475 76 I N 1.191 121.583 120.570 -0.297 0.000 2.336 76 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 76 I C -0.241 175.556 176.117 -0.535 0.000 0.991 76 I CA -0.444 60.695 61.300 -0.268 0.000 1.227 76 I CB 0.871 38.784 38.000 -0.144 0.000 1.366 76 I HN -0.057 nan 8.210 nan 0.000 0.466 77 H N 5.894 124.906 119.070 -0.095 0.000 2.744 77 H HA 0.478 5.034 4.556 -0.000 0.000 0.339 77 H C -0.828 174.392 175.328 -0.181 0.000 1.004 77 H CA -0.622 55.361 56.048 -0.109 0.000 1.257 77 H CB 2.285 32.012 29.762 -0.058 0.000 1.552 77 H HN 0.421 nan 8.280 nan 0.000 0.522 78 V N 0.742 120.567 119.914 -0.149 0.000 2.815 78 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 78 V C 0.546 176.571 176.094 -0.114 0.000 1.064 78 V CA -0.631 61.512 62.300 -0.261 0.000 0.952 78 V CB 1.698 33.158 31.823 -0.606 0.000 1.020 78 V HN 0.777 nan 8.190 nan 0.000 0.439 79 G N 2.130 110.887 108.800 -0.072 0.000 2.504 79 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 79 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 79 G C -0.194 174.681 174.900 -0.040 0.000 1.451 79 G CA -0.971 44.110 45.100 -0.032 0.000 1.059 79 G HN 0.900 nan 8.290 nan 0.000 0.550 80 K N -0.204 120.152 120.400 -0.074 0.000 2.258 80 K HA 0.340 4.660 4.320 -0.000 0.000 0.264 80 K C 0.565 177.035 176.600 -0.217 0.000 1.007 80 K CA 0.521 56.725 56.287 -0.138 0.000 0.941 80 K CB 0.732 33.129 32.500 -0.171 0.000 0.966 80 K HN 0.388 nan 8.250 nan 0.000 0.480 81 S N 0.669 116.259 115.700 -0.185 0.000 3.614 81 S HA -0.218 4.252 4.470 -0.000 0.000 0.360 81 S C -0.230 174.346 174.600 -0.040 0.000 1.023 81 S CA 0.375 58.474 58.200 -0.168 0.000 1.114 81 S CB -1.525 61.440 63.200 -0.391 0.000 0.907 81 S HN 0.519 nan 8.310 nan 0.000 0.470 82 F N 1.631 121.511 119.950 -0.117 0.000 2.484 82 F HA 0.573 5.100 4.527 0.000 0.000 0.360 82 F C -0.092 175.693 175.800 -0.025 0.000 1.101 82 F CA -0.642 57.293 58.000 -0.109 0.000 1.251 82 F CB 0.416 39.305 39.000 -0.183 0.000 1.132 82 F HN 0.203 nan 8.300 nan 0.000 0.570 83 F N 5.340 124.636 119.950 -1.091 0.000 2.547 83 F HA 0.721 5.248 4.527 -0.000 0.000 0.316 83 F C -1.434 173.713 175.800 -1.088 0.000 1.121 83 F CA -0.658 56.850 58.000 -0.820 0.000 0.911 83 F CB 1.251 40.012 39.000 -0.399 0.000 1.179 83 F HN 0.649 nan 8.300 nan 0.000 0.443 84 A N 5.448 127.405 122.820 -1.438 0.000 2.359 84 A HA 0.516 4.836 4.320 -0.000 0.000 0.303 84 A C -1.085 175.912 177.584 -0.980 0.000 1.066 84 A CA -0.791 50.722 52.037 -0.873 0.000 0.730 84 A CB 1.079 19.839 19.000 -0.400 0.000 1.211 84 A HN 0.770 nan 8.150 nan 0.000 0.439 85 N N 0.694 119.074 118.700 -0.533 0.000 2.374 85 N HA 0.459 5.199 4.740 -0.000 0.000 0.284 85 N C -0.265 175.129 175.510 -0.193 0.000 1.280 85 N CA -0.605 52.196 53.050 -0.416 0.000 0.963 85 N CB -0.011 38.477 38.487 0.001 0.000 1.141 85 N HN 0.482 nan 8.380 nan 0.000 0.565 86 F N 1.111 121.088 119.950 0.046 0.000 2.629 86 F HA -0.056 4.471 4.527 -0.000 0.000 0.369 86 F C 1.419 177.286 175.800 0.111 0.000 1.125 86 F CA 0.572 58.614 58.000 0.069 0.000 1.330 86 F CB -0.392 38.650 39.000 0.069 0.000 1.071 86 F HN 0.538 nan 8.300 nan 0.000 0.595 87 N N -0.044 118.852 118.700 0.327 0.000 2.758 87 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 87 N C -0.663 174.998 175.510 0.251 0.000 1.076 87 N CA -0.133 53.069 53.050 0.254 0.000 0.696 87 N CB -1.207 37.413 38.487 0.222 0.000 0.979 87 N HN 0.567 nan 8.380 nan 0.000 0.550 88 C N 0.694 120.168 119.300 0.290 0.000 2.605 88 C HA 0.584 5.044 4.460 -0.000 0.000 0.404 88 C C 0.586 175.647 174.990 0.118 0.000 1.284 88 C CA -0.192 59.014 59.018 0.313 0.000 2.199 88 C CB 0.405 28.445 27.740 0.500 0.000 2.647 88 C HN 0.216 nan 8.230 nan 0.000 0.604 89 V N 7.167 127.037 119.914 -0.074 0.000 2.577 89 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 89 V C -0.276 175.702 176.094 -0.194 0.000 1.042 89 V CA -0.231 61.866 62.300 -0.339 0.000 0.872 89 V CB 1.573 32.961 31.823 -0.724 0.000 0.998 89 V HN 0.758 nan 8.190 nan 0.000 0.423 90 I N 5.676 126.141 120.570 -0.176 0.000 2.411 90 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 90 I C -0.504 175.584 176.117 -0.048 0.000 1.012 90 I CA -0.417 60.871 61.300 -0.020 0.000 1.119 90 I CB 1.724 39.806 38.000 0.135 0.000 1.261 90 I HN 0.353 nan 8.210 nan 0.000 0.448 91 L N 6.576 127.826 121.223 0.044 0.000 2.334 91 L HA 0.181 4.521 4.340 -0.000 0.000 0.286 91 L C 0.074 176.988 176.870 0.074 0.000 1.108 91 L CA -0.287 54.586 54.840 0.054 0.000 0.875 91 L CB 0.060 42.192 42.059 0.123 0.000 1.246 91 L HN 0.636 nan 8.230 nan 0.000 0.439 92 D N 3.084 123.520 120.400 0.060 0.000 3.139 92 D HA -0.010 4.630 4.640 -0.000 0.000 0.268 92 D C 1.304 177.668 176.300 0.108 0.000 1.322 92 D CA -0.337 53.704 54.000 0.069 0.000 0.940 92 D CB 0.576 41.392 40.800 0.025 0.000 1.050 92 D HN 0.324 nan 8.370 nan 0.000 0.503 93 V N -1.492 118.498 119.914 0.126 0.000 2.407 93 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 93 V C 0.847 176.884 176.094 -0.095 0.000 1.055 93 V CA 0.715 63.040 62.300 0.042 0.000 1.049 93 V CB -0.739 31.156 31.823 0.119 0.000 0.662 93 V HN 0.405 nan 8.190 nan 0.000 0.455 94 C N 0.068 119.358 119.300 -0.016 0.000 2.423 94 C HA 0.487 4.947 4.460 -0.000 0.000 0.378 94 C C 0.502 175.511 174.990 0.032 0.000 1.244 94 C CA -0.758 58.256 59.018 -0.007 0.000 1.978 94 C CB 1.270 29.021 27.740 0.019 0.000 2.252 94 C HN 0.688 nan 8.230 nan 0.000 0.526 95 E N 0.518 120.750 120.200 0.054 0.000 2.465 95 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 95 E C -1.279 175.379 176.600 0.097 0.000 0.980 95 E CA 0.250 56.712 56.400 0.103 0.000 0.927 95 E CB 0.476 30.230 29.700 0.090 0.000 0.934 95 E HN 0.449 nan 8.360 nan 0.000 0.459 96 V N 5.856 125.841 119.914 0.117 0.000 2.326 96 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 96 V C -0.193 175.965 176.094 0.107 0.000 1.015 96 V CA -0.643 61.713 62.300 0.093 0.000 0.823 96 V CB 1.118 32.984 31.823 0.072 0.000 1.009 96 V HN 0.579 nan 8.190 nan 0.000 0.436 97 R N 5.336 125.890 120.500 0.090 0.000 2.343 97 R HA 0.716 5.056 4.340 -0.000 0.000 0.320 97 R C -1.226 175.102 176.300 0.047 0.000 0.956 97 R CA -0.176 55.968 56.100 0.072 0.000 0.836 97 R CB 0.892 31.218 30.300 0.042 0.000 1.151 97 R HN 0.683 nan 8.270 nan 0.000 0.450 98 I N 3.744 124.315 120.570 0.002 0.000 2.509 98 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 98 I C 0.890 177.008 176.117 0.002 0.000 1.020 98 I CA -1.034 60.265 61.300 -0.002 0.000 1.088 98 I CB 2.309 40.224 38.000 -0.142 0.000 1.267 98 I HN 0.780 nan 8.210 nan 0.000 0.430 99 G N 3.893 112.730 108.800 0.061 0.000 2.504 99 G HA2 0.199 4.159 3.960 -0.000 0.000 0.257 99 G HA3 0.199 4.159 3.960 -0.000 0.000 0.257 99 G C -0.484 174.461 174.900 0.073 0.000 1.451 99 G CA -0.358 44.780 45.100 0.063 0.000 1.059 99 G HN 0.532 nan 8.290 nan 0.000 0.550 100 D N -0.454 119.997 120.400 0.085 0.000 2.283 100 D HA 0.246 4.886 4.640 -0.000 0.000 0.248 100 D C 0.234 176.626 176.300 0.154 0.000 1.072 100 D CA -0.071 53.969 54.000 0.066 0.000 0.929 100 D CB 0.411 41.269 40.800 0.097 0.000 1.182 100 D HN 0.489 nan 8.370 nan 0.000 0.433 101 H N -1.313 117.808 119.070 0.085 0.000 2.713 101 H HA -0.178 4.378 4.556 -0.000 0.000 0.311 101 H C 0.022 175.411 175.328 0.102 0.000 1.175 101 H CA 0.172 56.261 56.048 0.067 0.000 1.143 101 H CB -1.646 28.137 29.762 0.034 0.000 1.434 101 H HN 0.288 nan 8.280 nan 0.000 0.418 105 A N 3.679 126.756 122.820 0.429 0.000 2.262 105 A HA 0.775 5.095 4.320 -0.000 0.000 0.273 105 A C -2.506 175.228 177.584 0.249 0.000 1.202 105 A CA -1.293 50.952 52.037 0.345 0.000 0.811 105 A CB -0.281 18.915 19.000 0.325 0.000 1.159 105 A HN 0.359 nan 8.150 nan 0.000 0.505 106 P HA 0.316 nan 4.420 nan 0.000 0.271 106 P C 0.683 178.093 177.300 0.185 0.000 1.218 106 P CA 1.691 64.929 63.100 0.230 0.000 0.780 106 P CB 0.622 32.490 31.700 0.281 0.000 0.901 107 G N 0.922 109.846 108.800 0.206 0.000 2.153 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 107 G C 0.113 175.112 174.900 0.165 0.000 0.994 107 G CA -0.216 44.994 45.100 0.183 0.000 0.698 107 G HN 0.507 nan 8.290 nan 0.000 0.521 108 V N 1.495 121.501 119.914 0.154 0.000 2.572 108 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 108 V C 0.771 176.957 176.094 0.153 0.000 1.039 108 V CA 0.058 62.373 62.300 0.025 0.000 1.055 108 V CB 0.711 32.414 31.823 -0.199 0.000 0.969 108 V HN 0.416 nan 8.190 nan 0.000 0.482 109 H N 5.190 124.120 119.070 -0.233 0.000 2.481 109 H HA 0.540 5.096 4.556 -0.000 0.000 0.333 109 H C -0.661 174.344 175.328 -0.538 0.000 1.066 109 H CA -0.769 55.071 56.048 -0.347 0.000 1.209 109 H CB 1.936 31.425 29.762 -0.455 0.000 1.445 109 H HN 0.464 nan 8.280 nan 0.000 0.488 110 I N 4.436 124.821 120.570 -0.307 0.000 2.382 110 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 110 I C -1.108 174.924 176.117 -0.142 0.000 1.002 110 I CA -0.787 60.368 61.300 -0.242 0.000 1.135 110 I CB 0.925 38.915 38.000 -0.017 0.000 1.288 110 I HN 0.420 nan 8.210 nan 0.000 0.448 111 Y N 3.628 123.943 120.300 0.025 0.000 2.335 111 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 111 Y C 1.336 177.236 175.900 -0.001 0.000 0.977 111 Y CA -1.451 56.653 58.100 0.006 0.000 1.114 111 Y CB 1.617 40.082 38.460 0.007 0.000 1.182 111 Y HN 0.600 nan 8.280 nan 0.000 0.463 112 T N -1.646 112.998 114.554 0.151 0.000 2.990 112 T HA 0.475 4.824 4.350 -0.000 0.000 0.250 112 T C 0.800 175.506 174.700 0.010 0.000 1.041 112 T CA 0.190 62.334 62.100 0.073 0.000 1.010 112 T CB -0.003 68.901 68.868 0.060 0.000 1.003 112 T HN 0.573 nan 8.240 nan 0.000 0.499 113 A N 1.170 123.991 122.820 0.002 0.000 2.401 113 A HA 0.646 4.966 4.320 -0.000 0.000 0.259 113 A C 0.327 177.753 177.584 -0.263 0.000 1.103 113 A CA -0.172 51.796 52.037 -0.115 0.000 0.789 113 A CB 0.409 19.364 19.000 -0.075 0.000 1.035 113 A HN 0.390 nan 8.150 nan 0.000 0.491 114 T N 0.826 115.075 114.554 -0.508 0.000 2.681 114 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 114 T C -1.351 172.820 174.700 -0.883 0.000 1.157 114 T CA -0.587 61.162 62.100 -0.585 0.000 1.025 114 T CB 1.015 69.591 68.868 -0.487 0.000 1.441 114 T HN 0.758 nan 8.240 nan 0.000 0.504 115 H N -0.143 118.777 119.070 -0.251 0.000 3.016 115 H HA 0.407 4.963 4.556 -0.000 0.000 0.362 115 H C -2.608 172.783 175.328 0.104 0.000 1.233 115 H CA -1.317 54.696 56.048 -0.059 0.000 1.124 115 H CB 1.468 31.200 29.762 -0.051 0.000 1.850 115 H HN 0.403 nan 8.280 nan 0.000 0.549 116 P HA -0.024 nan 4.420 nan 0.000 0.267 116 P C 0.914 178.304 177.300 0.149 0.000 1.200 116 P CA -0.201 63.053 63.100 0.257 0.000 0.772 116 P CB 1.023 32.846 31.700 0.206 0.000 0.855 117 L N 1.924 123.203 121.223 0.094 0.000 2.240 117 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 117 L C 0.583 177.343 176.870 -0.184 0.000 1.106 117 L CA 1.337 56.137 54.840 -0.066 0.000 0.793 117 L CB -0.682 41.286 42.059 -0.150 0.000 0.927 117 L HN 0.409 nan 8.230 nan 0.000 0.446 118 H N -0.362 118.732 119.070 0.039 0.000 2.502 118 H HA 0.196 4.752 4.556 -0.000 0.000 0.327 118 H C -1.474 173.864 175.328 0.016 0.000 1.099 118 H CA -1.679 54.382 56.048 0.022 0.000 1.323 118 H CB 0.476 30.249 29.762 0.019 0.000 1.450 118 H HN -0.080 nan 8.280 nan 0.000 0.502 119 P HA -0.186 nan 4.420 nan 0.000 0.216 119 P C 1.322 178.649 177.300 0.044 0.000 1.153 119 P CA 0.941 64.068 63.100 0.044 0.000 0.848 119 P CB 0.294 32.012 31.700 0.029 0.000 0.787 120 V N 0.910 120.858 119.914 0.058 0.000 2.295 120 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 120 V C 2.772 178.888 176.094 0.036 0.000 1.049 120 V CA 2.024 64.345 62.300 0.035 0.000 1.024 120 V CB -1.261 30.578 31.823 0.026 0.000 0.648 120 V HN 0.161 nan 8.190 nan 0.000 0.447 121 E N -0.002 120.232 120.200 0.057 0.000 2.077 121 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 121 E C 2.462 179.101 176.600 0.066 0.000 0.989 121 E CA 1.224 57.658 56.400 0.058 0.000 0.800 121 E CB -0.076 29.668 29.700 0.073 0.000 0.746 121 E HN 0.454 nan 8.360 nan 0.000 0.452 122 R N 0.357 120.900 120.500 0.072 0.000 2.120 122 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 122 R C 1.166 177.472 176.300 0.009 0.000 1.123 122 R CA 1.409 57.544 56.100 0.058 0.000 0.975 122 R CB 0.054 30.366 30.300 0.020 0.000 0.866 122 R HN 0.083 nan 8.270 nan 0.000 0.446 123 N N -0.023 118.678 118.700 0.001 0.000 2.398 123 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 123 N C 0.895 176.402 175.510 -0.004 0.000 1.122 123 N CA 0.794 53.835 53.050 -0.014 0.000 0.866 123 N CB 0.727 39.205 38.487 -0.015 0.000 0.970 123 N HN 0.278 nan 8.380 nan 0.000 0.462 124 S N -1.048 114.656 115.700 0.007 0.000 2.607 124 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 124 S C 1.521 176.121 174.600 -0.001 0.000 0.969 124 S CA 0.533 58.737 58.200 0.005 0.000 0.927 124 S CB -0.044 63.163 63.200 0.011 0.000 0.772 124 S HN 0.344 nan 8.310 nan 0.000 0.533 125 G N 0.666 109.462 108.800 -0.006 0.000 2.176 125 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 125 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 125 G C -0.104 174.769 174.900 -0.044 0.000 0.979 125 G CA 0.168 45.259 45.100 -0.015 0.000 0.641 125 G HN 0.583 nan 8.290 nan 0.000 0.530 126 K N 0.856 121.229 120.400 -0.044 0.000 2.207 126 K HA 0.617 4.937 4.320 -0.000 0.000 0.255 126 K C 0.246 176.790 176.600 -0.094 0.000 0.941 126 K CA -0.401 55.823 56.287 -0.105 0.000 0.825 126 K CB 1.691 34.164 32.500 -0.045 0.000 1.119 126 K HN 0.615 nan 8.250 nan 0.000 0.430 127 E N 1.368 121.392 120.200 -0.294 0.000 2.433 127 E HA 0.473 4.822 4.350 -0.000 0.000 0.264 127 E C -1.109 175.446 176.600 -0.075 0.000 0.960 127 E CA -0.928 55.373 56.400 -0.166 0.000 0.866 127 E CB 1.458 30.977 29.700 -0.300 0.000 1.615 127 E HN 0.572 nan 8.360 nan 0.000 0.442 128 Y N -2.326 117.912 120.300 -0.104 0.000 2.744 128 Y HA 0.790 5.340 4.550 -0.000 0.000 0.330 128 Y C -0.676 175.308 175.900 0.140 0.000 1.263 128 Y CA -0.943 57.256 58.100 0.165 0.000 1.065 128 Y CB 1.350 39.870 38.460 0.100 0.000 1.306 128 Y HN 0.784 nan 8.280 nan 0.000 0.459 129 G N 0.467 109.373 108.800 0.176 0.000 2.694 129 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 129 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 129 G C -2.202 172.755 174.900 0.094 0.000 1.386 129 G CA -1.543 43.562 45.100 0.009 0.000 0.872 129 G HN 0.587 nan 8.290 nan 0.000 0.475 130 K N 1.497 121.923 120.400 0.044 0.000 2.482 130 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 130 K C -2.666 173.967 176.600 0.056 0.000 0.936 130 K CA -1.615 54.717 56.287 0.075 0.000 0.791 130 K CB 3.321 35.870 32.500 0.081 0.000 1.213 130 K HN 0.317 nan 8.250 nan 0.000 0.428 131 P HA 0.084 nan 4.420 nan 0.000 0.272 131 P C -0.602 176.730 177.300 0.053 0.000 1.240 131 P CA -0.417 62.714 63.100 0.052 0.000 0.791 131 P CB 0.829 32.556 31.700 0.045 0.000 0.978 132 V N 1.816 121.765 119.914 0.058 0.000 2.604 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 132 V C 0.225 176.357 176.094 0.064 0.000 1.043 132 V CA -0.490 61.846 62.300 0.060 0.000 0.888 132 V CB 1.779 33.641 31.823 0.064 0.000 0.995 132 V HN 0.524 nan 8.190 nan 0.000 0.429 133 K N 4.721 125.157 120.400 0.061 0.000 2.397 133 K HA 0.714 5.034 4.320 -0.000 0.000 0.253 133 K C -1.701 174.945 176.600 0.076 0.000 0.932 133 K CA -0.589 55.735 56.287 0.062 0.000 0.795 133 K CB 1.730 34.258 32.500 0.047 0.000 1.159 133 K HN 0.631 nan 8.250 nan 0.000 0.424 134 I N 3.209 123.836 120.570 0.095 0.000 2.466 134 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 134 I C 0.791 176.975 176.117 0.113 0.000 1.026 134 I CA -0.846 60.528 61.300 0.124 0.000 1.078 134 I CB 2.012 40.132 38.000 0.200 0.000 1.249 134 I HN 0.801 nan 8.210 nan 0.000 0.429 135 G N 4.982 113.847 108.800 0.107 0.000 2.486 135 G HA2 0.154 4.114 3.960 -0.000 0.000 0.272 135 G HA3 0.154 4.114 3.960 -0.000 0.000 0.272 135 G C -0.036 174.933 174.900 0.116 0.000 1.426 135 G CA -0.517 44.640 45.100 0.094 0.000 1.058 135 G HN 0.598 nan 8.290 nan 0.000 0.531 136 N N 0.937 119.701 118.700 0.106 0.000 2.513 136 N HA 0.111 4.851 4.740 -0.000 0.000 0.274 136 N C -0.049 175.546 175.510 0.142 0.000 1.189 136 N CA -0.247 52.879 53.050 0.126 0.000 0.975 136 N CB 0.673 39.225 38.487 0.108 0.000 1.157 136 N HN 0.496 nan 8.380 nan 0.000 0.465 137 N N -1.292 117.513 118.700 0.176 0.000 2.747 137 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 137 N C -1.005 174.621 175.510 0.192 0.000 1.107 137 N CA 0.389 53.539 53.050 0.166 0.000 0.707 137 N CB -1.532 37.016 38.487 0.103 0.000 1.054 137 N HN 0.223 nan 8.380 nan 0.000 0.555 138 V N 0.532 120.585 119.914 0.233 0.000 2.465 138 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 138 V C 0.281 176.606 176.094 0.385 0.000 1.045 138 V CA -0.632 61.830 62.300 0.271 0.000 0.938 138 V CB 1.313 33.288 31.823 0.254 0.000 0.986 138 V HN 0.348 nan 8.190 nan 0.000 0.467 139 W N 6.483 127.867 121.300 0.140 0.000 2.318 139 W HA 0.655 5.315 4.660 -0.000 0.000 0.315 139 W C -1.051 175.543 176.519 0.124 0.000 1.033 139 W CA -1.345 56.085 57.345 0.141 0.000 1.275 139 W CB 1.206 30.718 29.460 0.086 0.000 1.250 139 W HN 0.329 nan 8.180 nan 0.000 0.421 140 V N 7.616 127.715 119.914 0.308 0.000 2.370 140 V HA 0.605 4.725 4.120 -0.000 0.000 0.279 140 V C 0.987 177.033 176.094 -0.079 0.000 1.029 140 V CA -0.603 61.682 62.300 -0.024 0.000 0.870 140 V CB 0.577 32.302 31.823 -0.165 0.000 0.984 140 V HN 0.699 nan 8.190 nan 0.000 0.451 141 G N 3.163 111.784 108.800 -0.299 0.000 2.599 141 G HA2 0.469 4.429 3.960 -0.000 0.000 0.264 141 G HA3 0.469 4.429 3.960 -0.000 0.000 0.264 141 G C 0.559 175.423 174.900 -0.059 0.000 1.200 141 G CA -0.072 44.888 45.100 -0.233 0.000 0.896 141 G HN 1.062 nan 8.290 nan 0.000 0.536 142 G N -1.463 107.350 108.800 0.022 0.000 2.305 142 G HA2 0.495 4.455 3.960 -0.000 0.000 0.243 142 G HA3 0.495 4.455 3.960 -0.000 0.000 0.243 142 G C 1.290 176.186 174.900 -0.007 0.000 1.288 142 G CA 0.775 45.905 45.100 0.051 0.000 0.901 142 G HN 1.989 nan 8.290 nan 0.000 0.516 143 G N 0.710 109.505 108.800 -0.008 0.000 2.168 143 G HA2 0.106 4.066 3.960 -0.000 0.000 0.263 143 G HA3 0.106 4.066 3.960 -0.000 0.000 0.263 143 G C 0.785 175.621 174.900 -0.106 0.000 0.977 143 G CA 0.711 45.776 45.100 -0.058 0.000 0.659 143 G HN 1.973 nan 8.290 nan 0.000 0.533 144 A N -0.502 122.250 122.820 -0.114 0.000 2.425 144 A HA 0.661 4.981 4.320 -0.000 0.000 0.242 144 A C 0.429 177.908 177.584 -0.175 0.000 1.077 144 A CA 0.324 52.274 52.037 -0.144 0.000 0.781 144 A CB 0.358 19.257 19.000 -0.169 0.000 1.020 144 A HN 0.832 nan 8.150 nan 0.000 0.494 145 I N 1.720 122.192 120.570 -0.163 0.000 2.378 145 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 145 I C -0.640 175.369 176.117 -0.180 0.000 0.992 145 I CA -0.083 61.096 61.300 -0.201 0.000 1.154 145 I CB 1.576 39.506 38.000 -0.117 0.000 1.315 145 I HN 0.457 nan 8.210 nan 0.000 0.448 146 I N 6.473 126.899 120.570 -0.240 0.000 2.328 146 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 146 I C 0.050 176.105 176.117 -0.103 0.000 1.012 146 I CA -0.506 60.705 61.300 -0.148 0.000 1.195 146 I CB 0.624 38.541 38.000 -0.139 0.000 1.350 146 I HN 0.556 nan 8.210 nan 0.000 0.464 147 N N 7.319 126.015 118.700 -0.006 0.000 2.408 147 N HA 0.341 5.081 4.740 -0.000 0.000 0.260 147 N C -2.445 173.109 175.510 0.073 0.000 1.242 147 N CA -1.277 51.824 53.050 0.085 0.000 0.959 147 N CB 0.536 39.076 38.487 0.087 0.000 1.201 147 N HN 0.184 nan 8.380 nan 0.000 0.511 148 P HA 0.107 nan 4.420 nan 0.000 0.268 148 P C 0.611 177.941 177.300 0.050 0.000 1.205 148 P CA 0.476 63.611 63.100 0.059 0.000 0.771 148 P CB 0.389 32.100 31.700 0.018 0.000 0.858 149 G N 0.680 109.510 108.800 0.051 0.000 2.179 149 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 149 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 149 G C 0.075 175.002 174.900 0.045 0.000 0.977 149 G CA -0.164 44.967 45.100 0.052 0.000 0.641 149 G HN 0.529 nan 8.290 nan 0.000 0.533 150 V N 1.258 121.197 119.914 0.040 0.000 2.546 150 V HA 0.611 4.731 4.120 -0.000 0.000 0.284 150 V C 0.651 176.767 176.094 0.037 0.000 1.050 150 V CA 0.158 62.478 62.300 0.033 0.000 0.981 150 V CB 1.709 33.546 31.823 0.023 0.000 0.990 150 V HN 0.346 nan 8.190 nan 0.000 0.474 151 S N 5.172 120.893 115.700 0.035 0.000 2.501 151 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 151 S C -0.506 174.117 174.600 0.039 0.000 1.096 151 S CA -0.439 57.784 58.200 0.040 0.000 1.063 151 S CB 1.299 64.521 63.200 0.036 0.000 1.042 151 S HN 0.502 nan 8.310 nan 0.000 0.494 152 I N 2.175 122.776 120.570 0.050 0.000 2.436 152 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 152 I C 0.875 177.028 176.117 0.061 0.000 1.010 152 I CA -0.706 60.625 61.300 0.052 0.000 1.098 152 I CB 1.676 39.713 38.000 0.062 0.000 1.266 152 I HN 0.718 nan 8.210 nan 0.000 0.434 153 G N 3.966 112.797 108.800 0.052 0.000 2.634 153 G HA2 0.134 4.094 3.960 -0.000 0.000 0.255 153 G HA3 0.134 4.094 3.960 -0.000 0.000 0.255 153 G C -0.312 174.628 174.900 0.066 0.000 1.205 153 G CA -0.462 44.669 45.100 0.053 0.000 0.884 153 G HN 0.567 nan 8.290 nan 0.000 0.549 154 D N 0.572 121.010 120.400 0.064 0.000 2.506 154 D HA -0.021 4.619 4.640 -0.000 0.000 0.234 154 D C 0.870 177.215 176.300 0.074 0.000 1.143 154 D CA 0.531 54.575 54.000 0.073 0.000 0.871 154 D CB 0.409 41.245 40.800 0.060 0.000 1.190 154 D HN 0.464 nan 8.370 nan 0.000 0.459 155 N N -1.217 117.538 118.700 0.091 0.000 2.863 155 N HA -0.203 4.537 4.740 -0.000 0.000 0.245 155 N C -0.157 175.412 175.510 0.099 0.000 1.001 155 N CA 1.118 54.224 53.050 0.093 0.000 0.901 155 N CB -1.435 37.092 38.487 0.067 0.000 1.124 155 N HN 0.560 nan 8.380 nan 0.000 0.582 156 A N 0.715 123.592 122.820 0.095 0.000 2.407 156 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 156 A C 0.666 178.306 177.584 0.093 0.000 1.082 156 A CA 0.161 52.242 52.037 0.075 0.000 0.785 156 A CB 1.025 20.058 19.000 0.055 0.000 1.020 156 A HN 0.570 nan 8.150 nan 0.000 0.489 157 V N 3.432 123.373 119.914 0.046 0.000 2.604 157 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 157 V C -0.922 175.086 176.094 -0.143 0.000 1.043 157 V CA -0.941 61.346 62.300 -0.021 0.000 0.888 157 V CB 1.428 33.266 31.823 0.025 0.000 0.995 157 V HN 0.639 nan 8.190 nan 0.000 0.429 158 I N 5.801 126.230 120.570 -0.234 0.000 2.339 158 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 158 I C 0.897 176.801 176.117 -0.355 0.000 0.994 158 I CA -0.357 60.805 61.300 -0.230 0.000 1.191 158 I CB 0.940 38.834 38.000 -0.177 0.000 1.343 158 I HN 0.902 nan 8.210 nan 0.000 0.458 159 A N 5.177 127.834 122.820 -0.273 0.000 2.425 159 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 159 A C 0.805 178.254 177.584 -0.224 0.000 1.077 159 A CA -0.257 51.615 52.037 -0.275 0.000 0.781 159 A CB 0.081 18.977 19.000 -0.172 0.000 1.020 159 A HN 0.867 nan 8.150 nan 0.000 0.494 160 S N 0.761 116.344 115.700 -0.194 0.000 2.558 160 S HA 0.401 4.871 4.470 -0.000 0.000 0.288 160 S C 1.234 175.780 174.600 -0.091 0.000 1.318 160 S CA 0.246 58.376 58.200 -0.116 0.000 1.056 160 S CB 0.394 63.559 63.200 -0.059 0.000 0.853 160 S HN 2.581 nan 8.310 nan 0.000 0.505 161 G N 1.192 109.945 108.800 -0.079 0.000 2.184 161 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.264 161 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.264 161 G C 0.352 175.207 174.900 -0.074 0.000 0.975 161 G CA 0.140 45.199 45.100 -0.069 0.000 0.642 161 G HN 1.720 nan 8.290 nan 0.000 0.536 162 A N -0.515 122.250 122.820 -0.092 0.000 2.407 162 A HA 0.636 4.956 4.320 -0.000 0.000 0.248 162 A C 0.352 177.889 177.584 -0.078 0.000 1.082 162 A CA 0.533 52.520 52.037 -0.084 0.000 0.785 162 A CB 1.043 19.983 19.000 -0.100 0.000 1.020 162 A HN 1.161 nan 8.150 nan 0.000 0.489 163 V N 3.645 123.525 119.914 -0.057 0.000 2.326 163 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 163 V C -0.347 175.726 176.094 -0.035 0.000 1.015 163 V CA -0.451 61.823 62.300 -0.044 0.000 0.823 163 V CB 1.254 33.063 31.823 -0.023 0.000 1.009 163 V HN 0.602 nan 8.190 nan 0.000 0.436 164 V N 4.897 124.786 119.914 -0.042 0.000 2.348 164 V HA 0.255 4.375 4.120 -0.000 0.000 0.270 164 V C 1.280 177.368 176.094 -0.009 0.000 1.037 164 V CA 0.384 62.665 62.300 -0.031 0.000 0.872 164 V CB 1.092 32.889 31.823 -0.044 0.000 1.002 164 V HN 1.014 nan 8.190 nan 0.000 0.464 165 T N 1.355 115.909 114.554 0.001 0.000 2.990 165 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 165 T C 0.512 175.222 174.700 0.017 0.000 1.041 165 T CA -0.003 62.106 62.100 0.015 0.000 1.010 165 T CB 0.332 69.209 68.868 0.016 0.000 1.003 165 T HN 0.519 nan 8.240 nan 0.000 0.499 166 K N 1.042 121.449 120.400 0.012 0.000 2.444 166 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 166 K C -1.533 175.075 176.600 0.013 0.000 0.993 166 K CA -1.117 55.179 56.287 0.015 0.000 0.847 166 K CB 1.205 33.713 32.500 0.013 0.000 1.340 166 K HN -0.074 nan 8.250 nan 0.000 0.446 167 D N 1.283 121.694 120.400 0.018 0.000 2.525 167 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 167 D C -0.530 175.779 176.300 0.015 0.000 1.137 167 D CA 0.254 54.265 54.000 0.019 0.000 0.868 167 D CB 0.625 41.438 40.800 0.022 0.000 1.180 167 D HN 0.022 nan 8.370 nan 0.000 0.465 168 V N 5.219 125.143 119.914 0.016 0.000 2.370 168 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 168 V C -1.781 174.326 176.094 0.021 0.000 1.023 168 V CA -1.450 60.858 62.300 0.014 0.000 0.857 168 V CB 1.588 33.417 31.823 0.010 0.000 0.985 168 V HN 0.492 nan 8.190 nan 0.000 0.443 169 P HA 0.152 nan 4.420 nan 0.000 0.274 169 P C -0.543 176.773 177.300 0.027 0.000 1.256 169 P CA -0.583 62.530 63.100 0.022 0.000 0.795 169 P CB 0.626 32.337 31.700 0.018 0.000 1.038 170 N N 1.228 119.946 118.700 0.030 0.000 2.374 170 N HA -0.057 4.683 4.740 -0.000 0.000 0.241 170 N C 0.723 176.252 175.510 0.033 0.000 1.262 170 N CA 0.431 53.502 53.050 0.035 0.000 0.880 170 N CB -0.619 37.888 38.487 0.034 0.000 1.105 170 N HN 0.489 nan 8.380 nan 0.000 0.438 171 N N -1.809 116.915 118.700 0.040 0.000 2.735 171 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 171 N C -0.670 174.858 175.510 0.031 0.000 1.083 171 N CA 0.570 53.643 53.050 0.037 0.000 0.703 171 N CB -1.209 37.297 38.487 0.031 0.000 1.005 171 N HN 0.450 nan 8.380 nan 0.000 0.550 172 V N -3.830 116.101 119.914 0.028 0.000 2.914 172 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 172 V C 0.408 176.508 176.094 0.010 0.000 1.084 172 V CA -0.894 61.416 62.300 0.017 0.000 0.963 172 V CB 2.538 34.366 31.823 0.009 0.000 1.025 172 V HN -0.134 nan 8.190 nan 0.000 0.432 173 V N 3.978 123.891 119.914 -0.002 0.000 2.407 173 V HA 0.637 4.757 4.120 -0.000 0.000 0.278 173 V C 0.288 176.358 176.094 -0.039 0.000 1.037 173 V CA -0.042 62.240 62.300 -0.029 0.000 0.900 173 V CB 1.176 32.982 31.823 -0.029 0.000 0.983 173 V HN 1.084 nan 8.190 nan 0.000 0.459 174 V N 2.291 122.170 119.914 -0.058 0.000 2.815 174 V HA 1.135 5.255 4.120 -0.000 0.000 0.314 174 V C 0.110 176.157 176.094 -0.078 0.000 1.064 174 V CA -0.233 62.035 62.300 -0.055 0.000 0.952 174 V CB 1.690 33.488 31.823 -0.042 0.000 1.020 174 V HN 1.040 nan 8.190 nan 0.000 0.439 175 G N -0.265 108.497 108.800 -0.063 0.000 2.646 175 G HA2 0.863 4.823 3.960 -0.000 0.000 0.291 175 G HA3 0.863 4.823 3.960 -0.000 0.000 0.291 175 G C -0.189 174.681 174.900 -0.050 0.000 1.445 175 G CA 0.134 45.192 45.100 -0.069 0.000 0.814 175 G HN 2.343 nan 8.290 nan 0.000 0.495 176 G N -0.718 108.053 108.800 -0.050 0.000 2.655 176 G HA2 0.093 4.053 3.960 -0.000 0.000 0.680 176 G HA3 0.093 4.053 3.960 -0.000 0.000 0.680 176 G C -0.582 174.298 174.900 -0.034 0.000 1.302 176 G CA -0.057 45.021 45.100 -0.037 0.000 0.872 176 G HN 1.327 nan 8.290 nan 0.000 0.540 177 N N 0.856 119.541 118.700 -0.026 0.000 2.540 177 N HA 0.612 5.352 4.740 -0.000 0.000 0.275 177 N C -2.199 173.303 175.510 -0.013 0.000 1.053 177 N CA -1.274 51.764 53.050 -0.020 0.000 0.876 177 N CB 1.370 39.846 38.487 -0.019 0.000 1.284 177 N HN 0.550 nan 8.380 nan 0.000 0.518 178 P HA 0.259 nan 4.420 nan 0.000 0.276 178 P C -0.827 176.462 177.300 -0.018 0.000 1.244 178 P CA -0.597 62.496 63.100 -0.011 0.000 0.801 178 P CB 0.753 32.450 31.700 -0.005 0.000 1.006 179 A N 1.939 124.746 122.820 -0.022 0.000 2.488 179 A HA 0.283 4.603 4.320 -0.000 0.000 0.249 179 A C 0.182 177.753 177.584 -0.021 0.000 1.083 179 A CA 0.227 52.246 52.037 -0.029 0.000 0.768 179 A CB -0.413 18.565 19.000 -0.037 0.000 1.017 179 A HN 0.519 nan 8.150 nan 0.000 0.496 180 K N 1.431 121.817 120.400 -0.023 0.000 2.395 180 K HA 0.525 4.845 4.320 -0.000 0.000 0.247 180 K C -0.977 175.612 176.600 -0.019 0.000 0.973 180 K CA -0.907 55.370 56.287 -0.017 0.000 0.828 180 K CB 2.290 34.782 32.500 -0.013 0.000 1.272 180 K HN 0.422 nan 8.250 nan 0.000 0.439 181 V N 3.793 123.699 119.914 -0.013 0.000 2.585 181 V HA -0.067 4.053 4.120 -0.000 0.000 0.296 181 V C 1.105 177.191 176.094 -0.013 0.000 1.035 181 V CA 0.370 62.663 62.300 -0.012 0.000 1.084 181 V CB 0.403 32.223 31.823 -0.005 0.000 0.953 181 V HN 0.668 nan 8.190 nan 0.000 0.483 182 I N 3.725 124.285 120.570 -0.017 0.000 2.810 182 I HA 0.184 4.354 4.170 -0.000 0.000 0.262 182 I C 0.887 176.999 176.117 -0.007 0.000 1.131 182 I CA 1.158 62.449 61.300 -0.016 0.000 1.453 182 I CB -0.527 37.458 38.000 -0.024 0.000 1.161 182 I HN 0.834 nan 8.210 nan 0.000 0.444 183 K N 0.026 120.424 120.400 -0.004 0.000 2.672 183 K HA 0.331 4.651 4.320 -0.000 0.000 0.295 183 K C -0.844 175.761 176.600 0.007 0.000 1.042 183 K CA -0.697 55.592 56.287 0.003 0.000 0.869 183 K CB 1.290 33.793 32.500 0.006 0.000 1.541 183 K HN -0.041 nan 8.250 nan 0.000 0.396 184 T N -0.856 113.705 114.554 0.012 0.000 2.944 184 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 184 T C -0.001 174.713 174.700 0.022 0.000 1.010 184 T CA -0.892 61.218 62.100 0.016 0.000 1.025 184 T CB 0.772 69.649 68.868 0.015 0.000 1.079 184 T HN 0.420 nan 8.240 nan 0.000 0.516 185 I N 1.609 122.195 120.570 0.027 0.000 2.499 185 I HA 0.486 4.656 4.170 -0.000 0.000 0.288 185 I C -0.533 175.602 176.117 0.029 0.000 1.048 185 I CA -0.760 60.560 61.300 0.034 0.000 1.062 185 I CB 1.940 39.969 38.000 0.048 0.000 1.238 185 I HN 0.749 nan 8.210 nan 0.000 0.426 186 E N 4.597 124.811 120.200 0.024 0.000 2.288 186 E HA 0.719 5.069 4.350 -0.000 0.000 0.268 186 E C -0.917 175.693 176.600 0.017 0.000 0.885 186 E CA -0.592 55.820 56.400 0.020 0.000 0.767 186 E CB 3.463 33.172 29.700 0.016 0.000 1.220 186 E HN 0.658 nan 8.360 nan 0.000 0.427 187 E N 0.000 120.208 120.200 0.014 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.405 56.400 0.008 0.000 0.976 187 E CB 0.000 29.704 29.700 0.006 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440