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 3elo_1_A DATA FIRST_RESID -6 DATA SEQUENCE DSGISPRAVW QFRKMIKcVI PGSDPFLEYN NYGcYcGLGG SGTPVDELDK DATA SEQUENCE ccQTHDNcYD QAKKLDScKF LLDNPYTHTY SYScSGSAIT cSSKNKEcEA DATA SEQUENCE FIcNcDRNAA IcFSKAPYNK AHKNLDTKKY cQS 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 -6 D HA 0.000 nan 4.640 nan 0.000 0.175 -6 D C 0.000 176.322 176.300 0.037 0.000 2.045 -6 D CA 0.000 54.024 54.000 0.039 0.000 0.868 -6 D CB 0.000 40.824 40.800 0.041 0.000 0.688 -5 S N -0.307 115.418 115.700 0.041 0.000 2.447 -5 S HA 0.179 4.659 4.470 0.016 0.000 0.233 -5 S C 1.586 176.206 174.600 0.034 0.000 1.006 -5 S CA 0.810 59.034 58.200 0.041 0.000 0.957 -5 S CB -0.205 63.022 63.200 0.045 0.000 0.773 -5 S HN 1.010 nan 8.310 nan 0.000 0.507 -4 G N 2.132 110.949 108.800 0.029 0.000 2.246 -4 G HA2 -0.284 3.685 3.960 0.016 0.000 0.273 -4 G HA3 -0.284 3.685 3.960 0.016 0.000 0.273 -4 G C 0.067 174.977 174.900 0.017 0.000 1.055 -4 G CA 0.378 45.491 45.100 0.021 0.000 0.851 -4 G HN 0.731 nan 8.290 nan 0.000 0.500 -3 I N -0.627 119.953 120.570 0.017 0.000 2.575 -3 I HA 0.719 4.898 4.170 0.016 0.000 0.285 -3 I C 0.661 176.764 176.117 -0.024 0.000 1.085 -3 I CA -0.115 61.190 61.300 0.008 0.000 1.403 -3 I CB 1.368 39.372 38.000 0.008 0.000 1.409 -3 I HN 0.396 nan 8.210 nan 0.000 0.557 -2 S N 4.208 119.881 115.700 -0.046 0.000 2.713 -2 S HA 0.585 5.065 4.470 0.016 0.000 0.283 -2 S C -1.778 172.675 174.600 -0.244 0.000 1.161 -2 S CA -1.247 56.877 58.200 -0.128 0.000 0.999 -2 S CB 1.221 64.364 63.200 -0.095 0.000 1.039 -2 S HN 0.597 nan 8.310 nan 0.000 0.548 -1 P HA -0.015 nan 4.420 nan 0.000 0.221 -1 P C 0.799 177.752 177.300 -0.578 0.000 1.145 -1 P CA 1.093 63.647 63.100 -0.910 0.000 0.795 -1 P CB -0.015 30.518 31.700 -1.946 0.000 0.775 0 R N -1.154 119.080 120.500 -0.443 0.000 2.313 0 R HA 0.236 4.585 4.340 0.016 0.000 0.199 0 R C 1.584 177.961 176.300 0.129 0.000 0.958 0 R CA 0.554 56.405 56.100 -0.415 0.000 1.047 0 R CB -0.162 29.989 30.300 -0.249 0.000 0.955 0 R HN 0.124 nan 8.270 nan 0.000 0.481 1 A N 0.090 122.958 122.820 0.081 0.000 2.431 1 A HA 0.190 4.520 4.320 0.016 0.000 0.239 1 A C 0.519 178.113 177.584 0.017 0.000 1.230 1 A CA -0.264 51.856 52.037 0.138 0.000 0.928 1 A CB 0.700 19.791 19.000 0.151 0.000 1.006 1 A HN 0.003 nan 8.150 nan 0.000 0.520 2 V N -0.031 119.917 119.914 0.057 0.000 2.740 2 V HA -0.096 4.033 4.120 0.016 0.000 0.303 2 V C 1.438 177.631 176.094 0.166 0.000 1.054 2 V CA -0.277 62.098 62.300 0.126 0.000 1.106 2 V CB 0.633 32.589 31.823 0.222 0.000 0.957 2 V HN 0.725 nan 8.190 nan 0.000 0.486 3 W N 1.895 123.188 121.300 -0.012 0.000 2.317 3 W HA -0.185 4.484 4.660 0.015 0.000 0.318 3 W C 2.005 178.499 176.519 -0.042 0.000 1.227 3 W CA 1.834 59.157 57.345 -0.037 0.000 1.269 3 W CB 0.046 29.527 29.460 0.036 0.000 1.155 3 W HN 0.642 nan 8.180 nan 0.000 0.484 4 Q N -0.454 119.454 119.800 0.180 0.000 2.167 4 Q HA -0.189 4.160 4.340 0.016 0.000 0.202 4 Q C 2.001 178.003 176.000 0.003 0.000 0.970 4 Q CA 1.417 57.200 55.803 -0.032 0.000 0.855 4 Q CB -1.225 27.168 28.738 -0.575 0.000 0.911 4 Q HN 0.420 nan 8.270 nan 0.000 0.438 5 F N 2.084 122.064 119.950 0.050 0.000 2.126 5 F HA -0.220 4.316 4.527 0.014 0.000 0.299 5 F C 2.134 177.893 175.800 -0.069 0.000 1.096 5 F CA 1.443 59.479 58.000 0.061 0.000 1.255 5 F CB 0.031 39.130 39.000 0.165 0.000 0.997 5 F HN -0.034 nan 8.300 nan 0.000 0.479 6 R N 0.414 120.788 120.500 -0.209 0.000 2.105 6 R HA -0.172 4.177 4.340 0.016 0.000 0.239 6 R C 2.200 178.282 176.300 -0.363 0.000 1.135 6 R CA 1.895 57.747 56.100 -0.413 0.000 0.967 6 R CB -0.425 29.364 30.300 -0.851 0.000 0.861 6 R HN 0.341 nan 8.270 nan 0.000 0.442 7 K N 0.386 120.607 120.400 -0.299 0.000 2.007 7 K HA -0.044 4.285 4.320 0.016 0.000 0.206 7 K C 2.164 178.680 176.600 -0.139 0.000 1.047 7 K CA 1.099 57.306 56.287 -0.134 0.000 0.937 7 K CB -0.137 32.391 32.500 0.047 0.000 0.718 7 K HN 0.126 nan 8.250 nan 0.000 0.438 8 M N 1.029 120.433 119.600 -0.326 0.000 2.149 8 M HA -0.172 4.318 4.480 0.016 0.000 0.261 8 M C 2.101 178.152 176.300 -0.415 0.000 1.064 8 M CA 1.288 56.283 55.300 -0.509 0.000 1.102 8 M CB -0.054 32.148 32.600 -0.663 0.000 1.369 8 M HN 0.077 nan 8.290 nan 0.000 0.408 9 I N 0.974 121.171 120.570 -0.621 0.000 2.454 9 I HA -0.254 3.926 4.170 0.016 0.000 0.254 9 I C 1.701 177.642 176.117 -0.293 0.000 1.156 9 I CA 1.667 62.617 61.300 -0.583 0.000 1.433 9 I CB -0.339 37.117 38.000 -0.906 0.000 1.082 9 I HN 0.229 nan 8.210 nan 0.000 0.432 10 K N -0.780 119.495 120.400 -0.208 0.000 2.442 10 K HA -0.100 4.229 4.320 0.016 0.000 0.198 10 K C 2.116 178.682 176.600 -0.057 0.000 1.042 10 K CA 1.037 57.264 56.287 -0.100 0.000 0.958 10 K CB -0.416 32.049 32.500 -0.059 0.000 0.766 10 K HN 0.406 nan 8.250 nan 0.000 0.474 11 c N 0.231 118.798 118.600 -0.057 0.000 2.411 11 c HA -0.084 4.496 4.570 0.016 0.000 0.279 11 c C 2.468 176.543 174.090 -0.026 0.000 1.288 11 c CA 0.951 57.273 56.329 -0.012 0.000 1.764 11 c CB -0.656 41.854 42.510 -0.000 0.000 1.974 11 c HN 0.469 nan 8.230 nan 0.000 0.498 12 V N -3.849 116.032 119.914 -0.055 0.000 3.539 12 V HA 0.435 4.565 4.120 0.016 0.000 0.262 12 V C 0.266 176.341 176.094 -0.032 0.000 1.381 12 V CA 0.241 62.520 62.300 -0.036 0.000 1.060 12 V CB -0.161 31.643 31.823 -0.031 0.000 0.842 12 V HN 0.211 nan 8.190 nan 0.000 0.445 13 I N 4.293 124.827 120.570 -0.060 0.000 2.339 13 I HA 0.564 4.744 4.170 0.016 0.000 0.290 13 I C -2.474 173.623 176.117 -0.034 0.000 0.994 13 I CA -2.568 58.710 61.300 -0.037 0.000 1.191 13 I CB 1.048 39.018 38.000 -0.051 0.000 1.343 13 I HN 0.163 nan 8.210 nan 0.000 0.458 14 P HA 0.481 nan 4.420 nan 0.000 0.274 14 P C 0.048 177.331 177.300 -0.029 0.000 1.246 14 P CA 0.257 63.344 63.100 -0.023 0.000 0.795 14 P CB 1.375 33.064 31.700 -0.018 0.000 1.006 15 G N -0.046 108.739 108.800 -0.026 0.000 2.423 15 G HA2 -0.007 3.963 3.960 0.016 0.000 0.684 15 G HA3 -0.007 3.963 3.960 0.016 0.000 0.684 15 G C 0.696 175.585 174.900 -0.018 0.000 1.309 15 G CA 0.091 45.174 45.100 -0.028 0.000 0.950 15 G HN 0.560 nan 8.290 nan 0.000 0.587 16 S N -1.149 114.542 115.700 -0.015 0.000 2.371 16 S HA 0.137 4.616 4.470 0.016 0.000 0.224 16 S C 0.673 175.285 174.600 0.020 0.000 1.029 16 S CA 1.894 60.094 58.200 -0.001 0.000 0.978 16 S CB 0.279 63.479 63.200 0.000 0.000 0.833 16 S HN 0.593 nan 8.310 nan 0.000 0.466 17 D N 1.673 122.084 120.400 0.018 0.000 2.772 17 D HA 0.281 4.930 4.640 0.016 0.000 0.326 17 D C -2.133 174.167 176.300 0.000 0.000 1.207 17 D CA -1.291 52.754 54.000 0.074 0.000 0.777 17 D CB 1.351 42.173 40.800 0.038 0.000 1.169 17 D HN 0.273 nan 8.370 nan 0.000 0.506 18 P HA -0.157 nan 4.420 nan 0.000 0.222 18 P C 1.860 179.235 177.300 0.125 0.000 1.147 18 P CA 0.494 63.613 63.100 0.033 0.000 0.790 18 P CB -0.170 31.545 31.700 0.025 0.000 0.780 19 F N -0.014 119.967 119.950 0.052 0.000 2.154 19 F HA -0.167 4.370 4.527 0.017 0.000 0.301 19 F C 2.000 177.918 175.800 0.197 0.000 1.087 19 F CA 0.988 59.096 58.000 0.181 0.000 1.274 19 F CB -1.874 37.217 39.000 0.151 0.000 1.009 19 F HN -0.268 nan 8.300 nan 0.000 0.485 20 L N 0.660 121.390 121.223 -0.821 0.000 2.127 20 L HA -0.198 4.151 4.340 0.016 0.000 0.211 20 L C 2.410 179.148 176.870 -0.219 0.000 1.089 20 L CA 1.708 56.169 54.840 -0.632 0.000 0.757 20 L CB -0.754 40.941 42.059 -0.607 0.000 0.899 20 L HN 0.264 nan 8.230 nan 0.000 0.434 21 E N -1.306 118.802 120.200 -0.152 0.000 2.347 21 E HA -0.159 4.200 4.350 0.016 0.000 0.196 21 E C 0.911 177.335 176.600 -0.294 0.000 1.008 21 E CA 0.736 57.020 56.400 -0.193 0.000 0.852 21 E CB 0.109 29.555 29.700 -0.423 0.000 0.783 21 E HN 0.547 nan 8.360 nan 0.000 0.505 22 Y N 0.272 120.544 120.300 -0.046 0.000 2.524 22 Y HA 0.198 4.758 4.550 0.017 0.000 0.266 22 Y C 0.341 176.225 175.900 -0.028 0.000 1.180 22 Y CA -0.313 57.710 58.100 -0.130 0.000 1.244 22 Y CB 0.412 38.718 38.460 -0.258 0.000 1.125 22 Y HN -0.118 nan 8.280 nan 0.000 0.524 23 N N 0.928 119.681 118.700 0.088 0.000 2.399 23 N HA 0.126 4.875 4.740 0.016 0.000 0.295 23 N C -0.854 174.706 175.510 0.083 0.000 1.048 23 N CA -0.413 52.689 53.050 0.087 0.000 0.886 23 N CB 1.065 39.602 38.487 0.083 0.000 1.185 23 N HN 0.173 nan 8.380 nan 0.000 0.487 24 N N 1.067 119.820 118.700 0.088 0.000 2.648 24 N HA -0.259 4.490 4.740 0.016 0.000 0.265 24 N C -1.735 173.845 175.510 0.116 0.000 1.100 24 N CA 0.820 53.915 53.050 0.075 0.000 0.715 24 N CB -1.379 37.133 38.487 0.040 0.000 0.881 24 N HN 0.550 nan 8.380 nan 0.000 0.548 25 Y N -0.100 120.183 120.300 -0.028 0.000 2.470 25 Y HA 0.569 5.129 4.550 0.016 0.000 0.341 25 Y C 0.872 176.749 175.900 -0.039 0.000 1.021 25 Y CA 0.327 58.393 58.100 -0.057 0.000 1.025 25 Y CB 1.128 39.520 38.460 -0.114 0.000 1.266 25 Y HN 0.472 nan 8.280 nan 0.000 0.448 26 G N 2.374 111.028 108.800 -0.244 0.000 2.575 26 G HA2 -0.326 3.643 3.960 0.016 0.000 0.267 26 G HA3 -0.326 3.643 3.960 0.016 0.000 0.267 26 G C 0.583 175.446 174.900 -0.062 0.000 1.264 26 G CA 0.013 45.019 45.100 -0.156 0.000 0.935 26 G HN 1.013 nan 8.290 nan 0.000 0.568 27 c N -1.315 117.269 118.600 -0.027 0.000 2.634 27 c HA 0.396 4.975 4.570 0.016 0.000 0.268 27 c C 1.846 175.694 174.090 -0.404 0.000 1.322 27 c CA 1.347 57.567 56.329 -0.181 0.000 1.737 27 c CB -1.089 41.319 42.510 -0.170 0.000 1.976 27 c HN 0.490 nan 8.230 nan 0.000 0.547 28 Y N -2.437 117.900 120.300 0.061 0.000 2.448 28 Y HA 0.154 4.714 4.550 0.016 0.000 0.257 28 Y C 2.147 178.099 175.900 0.086 0.000 1.089 28 Y CA -0.043 58.097 58.100 0.067 0.000 1.245 28 Y CB -0.265 38.236 38.460 0.069 0.000 1.282 28 Y HN 0.194 nan 8.280 nan 0.000 0.529 29 c N 0.351 119.086 118.600 0.225 0.000 2.539 29 c HA 0.264 4.844 4.570 0.016 0.000 0.268 29 c C 1.921 176.077 174.090 0.109 0.000 1.395 29 c CA 0.385 56.833 56.329 0.199 0.000 1.757 29 c CB -1.483 41.160 42.510 0.222 0.000 1.851 29 c HN 0.552 nan 8.230 nan 0.000 0.545 30 G N 0.168 109.009 108.800 0.067 0.000 2.553 30 G HA2 0.407 4.376 3.960 0.016 0.000 0.278 30 G HA3 0.407 4.376 3.960 0.016 0.000 0.278 30 G C -0.431 174.473 174.900 0.006 0.000 1.349 30 G CA -0.423 44.693 45.100 0.026 0.000 1.037 30 G HN 0.244 nan 8.290 nan 0.000 0.508 31 L N 0.995 122.213 121.223 -0.009 0.000 2.513 31 L HA 0.437 4.786 4.340 0.016 0.000 0.272 31 L C 1.344 178.207 176.870 -0.011 0.000 1.187 31 L CA 1.703 56.533 54.840 -0.017 0.000 0.895 31 L CB -0.305 41.747 42.059 -0.011 0.000 1.147 31 L HN 1.518 nan 8.230 nan 0.000 0.483 32 G N 3.359 112.165 108.800 0.010 0.000 2.594 32 G HA2 0.202 4.172 3.960 0.016 0.000 0.297 32 G HA3 0.202 4.172 3.960 0.016 0.000 0.297 32 G C 0.314 175.213 174.900 -0.001 0.000 1.273 32 G CA -0.074 45.050 45.100 0.041 0.000 0.974 32 G HN 2.140 nan 8.290 nan 0.000 0.552 33 G N -2.881 105.853 108.800 -0.110 0.000 2.359 33 G HA2 0.705 4.675 3.960 0.016 0.000 0.293 33 G HA3 0.705 4.675 3.960 0.016 0.000 0.293 33 G C -0.512 174.122 174.900 -0.443 0.000 1.300 33 G CA 0.872 45.674 45.100 -0.496 0.000 0.888 33 G HN 2.818 nan 8.290 nan 0.000 0.541 34 S N -1.716 113.585 115.700 -0.665 0.000 2.611 34 S HA 0.989 5.468 4.470 0.016 0.000 0.268 34 S C 0.549 175.072 174.600 -0.129 0.000 1.156 34 S CA 0.515 58.591 58.200 -0.207 0.000 0.817 34 S CB 1.238 64.371 63.200 -0.111 0.000 1.122 34 S HN 3.041 nan 8.310 nan 0.000 0.466 35 G N 0.529 109.364 108.800 0.058 0.000 2.698 35 G HA2 0.008 3.977 3.960 0.016 0.000 0.233 35 G HA3 0.008 3.977 3.960 0.016 0.000 0.233 35 G C -0.370 174.665 174.900 0.225 0.000 1.352 35 G CA -0.249 44.908 45.100 0.095 0.000 0.879 35 G HN 1.526 nan 8.290 nan 0.000 0.567 36 T N 3.479 118.132 114.554 0.164 0.000 2.799 36 T HA 0.593 4.953 4.350 0.016 0.000 0.286 36 T C -2.159 172.656 174.700 0.190 0.000 0.973 36 T CA -0.458 61.735 62.100 0.155 0.000 1.035 36 T CB 1.621 70.535 68.868 0.077 0.000 0.932 36 T HN 0.550 nan 8.240 nan 0.000 0.469 37 P HA 0.027 nan 4.420 nan 0.000 0.265 37 P C 1.123 178.459 177.300 0.060 0.000 1.193 37 P CA -0.262 62.941 63.100 0.171 0.000 0.765 37 P CB 0.409 32.135 31.700 0.044 0.000 0.823 38 V N -0.742 119.168 119.914 -0.007 0.000 2.951 38 V HA 0.069 4.199 4.120 0.016 0.000 0.255 38 V C 0.437 176.466 176.094 -0.108 0.000 1.088 38 V CA 1.406 63.604 62.300 -0.169 0.000 1.109 38 V CB -0.989 30.518 31.823 -0.526 0.000 0.724 38 V HN 0.608 nan 8.190 nan 0.000 0.471 39 D N -2.698 117.710 120.400 0.014 0.000 2.768 39 D HA 0.209 4.859 4.640 0.016 0.000 0.327 39 D C 0.667 177.037 176.300 0.116 0.000 1.302 39 D CA -0.421 53.640 54.000 0.102 0.000 0.897 39 D CB 0.410 41.338 40.800 0.214 0.000 1.420 39 D HN -0.176 nan 8.370 nan 0.000 0.494 40 E N -0.241 120.029 120.200 0.116 0.000 2.072 40 E HA -0.051 4.309 4.350 0.016 0.000 0.191 40 E C 1.862 178.541 176.600 0.131 0.000 0.985 40 E CA 0.528 56.986 56.400 0.096 0.000 0.801 40 E CB -0.210 29.539 29.700 0.082 0.000 0.750 40 E HN 0.490 nan 8.360 nan 0.000 0.452 41 L N 1.252 122.585 121.223 0.184 0.000 2.012 41 L HA -0.228 4.122 4.340 0.016 0.000 0.210 41 L C 2.192 179.232 176.870 0.282 0.000 1.073 41 L CA 1.728 56.717 54.840 0.248 0.000 0.748 41 L CB -0.158 41.924 42.059 0.038 0.000 0.891 41 L HN 0.008 nan 8.230 nan 0.000 0.431 42 D N -0.041 120.524 120.400 0.275 0.000 2.123 42 D HA -0.217 4.433 4.640 0.016 0.000 0.196 42 D C 2.166 178.570 176.300 0.174 0.000 0.992 42 D CA 1.332 55.504 54.000 0.287 0.000 0.833 42 D CB 0.093 41.050 40.800 0.262 0.000 0.954 42 D HN 0.274 nan 8.370 nan 0.000 0.455 43 K N -0.406 120.047 120.400 0.088 0.000 2.063 43 K HA -0.125 4.205 4.320 0.016 0.000 0.208 43 K C 2.443 179.021 176.600 -0.036 0.000 1.048 43 K CA 1.242 57.519 56.287 -0.016 0.000 0.928 43 K CB -0.281 32.207 32.500 -0.020 0.000 0.713 43 K HN 0.248 nan 8.250 nan 0.000 0.442 44 c N 0.478 119.067 118.600 -0.018 0.000 2.413 44 c HA -0.181 4.398 4.570 0.016 0.000 0.276 44 c C 2.957 176.987 174.090 -0.099 0.000 1.248 44 c CA 0.319 56.538 56.329 -0.183 0.000 1.742 44 c CB -0.964 41.271 42.510 -0.457 0.000 2.017 44 c HN 0.599 nan 8.230 nan 0.000 0.481 45 c N -0.150 118.547 118.600 0.163 0.000 2.429 45 c HA -0.168 4.411 4.570 0.016 0.000 0.277 45 c C 2.819 177.004 174.090 0.157 0.000 1.262 45 c CA 1.390 57.883 56.329 0.274 0.000 1.733 45 c CB -1.563 41.164 42.510 0.362 0.000 2.010 45 c HN 0.699 nan 8.230 nan 0.000 0.483 46 Q N 0.517 120.338 119.800 0.035 0.000 2.061 46 Q HA -0.215 4.134 4.340 0.016 0.000 0.204 46 Q C 2.030 177.990 176.000 -0.066 0.000 0.984 46 Q CA 2.387 58.096 55.803 -0.156 0.000 0.846 46 Q CB -0.233 28.145 28.738 -0.600 0.000 0.902 46 Q HN 0.643 nan 8.270 nan 0.000 0.421 47 T N -0.191 114.328 114.554 -0.058 0.000 2.746 47 T HA -0.198 4.161 4.350 0.016 0.000 0.267 47 T C 1.514 176.253 174.700 0.065 0.000 1.039 47 T CA 1.480 63.565 62.100 -0.026 0.000 1.142 47 T CB -0.475 68.353 68.868 -0.067 0.000 0.866 47 T HN 0.497 nan 8.240 nan 0.000 0.444 48 H N 0.740 119.776 119.070 -0.057 0.000 2.321 48 H HA -0.126 4.438 4.556 0.015 0.000 0.300 48 H C 1.918 177.266 175.328 0.032 0.000 1.087 48 H CA 1.273 57.306 56.048 -0.025 0.000 1.319 48 H CB 0.108 29.814 29.762 -0.094 0.000 1.379 48 H HN 0.211 nan 8.280 nan 0.000 0.501 49 D N 0.213 120.628 120.400 0.024 0.000 2.104 49 D HA -0.153 4.496 4.640 0.016 0.000 0.194 49 D C 1.925 178.271 176.300 0.077 0.000 0.994 49 D CA 0.867 54.863 54.000 -0.007 0.000 0.830 49 D CB -0.438 40.396 40.800 0.058 0.000 0.959 49 D HN 0.394 nan 8.370 nan 0.000 0.452 50 N N 0.007 118.754 118.700 0.078 0.000 2.166 50 N HA -0.128 4.622 4.740 0.016 0.000 0.186 50 N C 1.925 177.513 175.510 0.129 0.000 1.019 50 N CA 0.446 53.544 53.050 0.080 0.000 0.856 50 N CB -0.796 37.715 38.487 0.040 0.000 0.993 50 N HN 0.238 nan 8.380 nan 0.000 0.426 51 c N 0.245 118.948 118.600 0.172 0.000 2.432 51 c HA -0.113 4.466 4.570 0.016 0.000 0.277 51 c C 2.432 176.713 174.090 0.319 0.000 1.249 51 c CA 0.412 56.887 56.329 0.243 0.000 1.725 51 c CB -1.324 41.320 42.510 0.222 0.000 2.028 51 c HN 0.386 nan 8.230 nan 0.000 0.477 52 Y N 1.164 121.506 120.300 0.070 0.000 2.293 52 Y HA -0.094 4.469 4.550 0.021 0.000 0.291 52 Y C 2.329 178.233 175.900 0.008 0.000 1.137 52 Y CA 1.967 60.086 58.100 0.032 0.000 1.202 52 Y CB -0.622 37.797 38.460 -0.068 0.000 0.990 52 Y HN 0.376 nan 8.280 nan 0.000 0.537 53 D N -0.415 120.078 120.400 0.155 0.000 2.117 53 D HA -0.205 4.444 4.640 0.016 0.000 0.197 53 D C 2.111 178.418 176.300 0.013 0.000 0.987 53 D CA 1.213 55.253 54.000 0.066 0.000 0.829 53 D CB -0.330 40.505 40.800 0.059 0.000 0.961 53 D HN 0.420 nan 8.370 nan 0.000 0.460 54 Q N 0.178 120.003 119.800 0.042 0.000 2.124 54 Q HA -0.122 4.227 4.340 0.016 0.000 0.202 54 Q C 2.022 177.867 176.000 -0.258 0.000 0.977 54 Q CA 1.457 57.245 55.803 -0.026 0.000 0.850 54 Q CB -0.049 28.767 28.738 0.129 0.000 0.901 54 Q HN 0.198 nan 8.270 nan 0.000 0.429 55 A N 1.168 123.828 122.820 -0.266 0.000 1.940 55 A HA -0.222 4.107 4.320 0.016 0.000 0.219 55 A C 1.877 179.243 177.584 -0.363 0.000 1.176 55 A CA 1.697 53.412 52.037 -0.537 0.000 0.631 55 A CB -0.419 18.412 19.000 -0.282 0.000 0.814 55 A HN 0.353 nan 8.150 nan 0.000 0.446 56 K N -0.147 120.130 120.400 -0.205 0.000 2.281 56 K HA -0.114 4.216 4.320 0.016 0.000 0.203 56 K C 1.583 178.086 176.600 -0.161 0.000 1.046 56 K CA 1.224 57.421 56.287 -0.151 0.000 0.938 56 K CB -0.104 32.347 32.500 -0.081 0.000 0.737 56 K HN 0.449 nan 8.250 nan 0.000 0.458 57 K N 0.642 120.929 120.400 -0.189 0.000 2.439 57 K HA 0.002 4.331 4.320 0.016 0.000 0.197 57 K C 0.387 176.882 176.600 -0.176 0.000 1.041 57 K CA 0.453 56.641 56.287 -0.164 0.000 0.970 57 K CB -0.027 32.380 32.500 -0.156 0.000 0.773 57 K HN 0.136 nan 8.250 nan 0.000 0.479 58 L N 1.555 122.643 121.223 -0.226 0.000 2.305 58 L HA 0.075 4.424 4.340 0.016 0.000 0.281 58 L C 1.000 177.794 176.870 -0.128 0.000 1.085 58 L CA -0.534 54.194 54.840 -0.187 0.000 0.813 58 L CB 0.939 42.852 42.059 -0.245 0.000 1.157 58 L HN -0.022 nan 8.230 nan 0.000 0.436 59 D N 0.649 120.995 120.400 -0.089 0.000 2.178 59 D HA -0.143 4.507 4.640 0.016 0.000 0.201 59 D C 1.911 178.186 176.300 -0.041 0.000 0.980 59 D CA 1.744 55.703 54.000 -0.069 0.000 0.842 59 D CB 0.222 40.992 40.800 -0.048 0.000 0.948 59 D HN 0.677 nan 8.370 nan 0.000 0.472 60 S N -0.610 115.086 115.700 -0.007 0.000 2.603 60 S HA -0.036 4.444 4.470 0.016 0.000 0.220 60 S C 1.792 176.491 174.600 0.166 0.000 0.967 60 S CA -0.070 58.172 58.200 0.071 0.000 0.920 60 S CB -0.378 62.870 63.200 0.081 0.000 0.773 60 S HN 0.184 nan 8.310 nan 0.000 0.529 61 c N 1.772 120.385 118.600 0.020 0.000 2.613 61 c HA 0.353 4.933 4.570 0.016 0.000 0.273 61 c C 1.193 175.265 174.090 -0.029 0.000 1.304 61 c CA -0.859 55.426 56.329 -0.073 0.000 1.702 61 c CB -1.817 40.556 42.510 -0.229 0.000 1.792 61 c HN 0.604 nan 8.230 nan 0.000 0.588 62 K N 0.526 120.891 120.400 -0.059 0.000 2.524 62 K HA 0.023 4.352 4.320 0.016 0.000 0.279 62 K C 0.288 176.795 176.600 -0.155 0.000 0.993 62 K CA 0.661 56.759 56.287 -0.315 0.000 1.030 62 K CB 0.067 32.207 32.500 -0.599 0.000 0.891 62 K HN 0.348 nan 8.250 nan 0.000 0.488 63 F N -0.650 119.371 119.950 0.119 0.000 2.517 63 F HA -0.269 4.266 4.527 0.014 0.000 0.434 63 F C 0.140 176.039 175.800 0.166 0.000 0.564 63 F CA 0.062 58.142 58.000 0.133 0.000 1.414 63 F CB -1.850 37.226 39.000 0.127 0.000 2.009 63 F HN 0.473 nan 8.300 nan 0.000 0.274 64 L N 2.550 123.929 121.223 0.261 0.000 2.578 64 L HA 0.268 4.618 4.340 0.016 0.000 0.279 64 L C 1.194 178.163 176.870 0.164 0.000 1.227 64 L CA 0.779 55.712 54.840 0.155 0.000 0.900 64 L CB 0.025 42.030 42.059 -0.091 0.000 1.144 64 L HN 0.305 nan 8.230 nan 0.000 0.496 65 L N 2.217 123.551 121.223 0.185 0.000 5.044 65 L HA -0.325 4.024 4.340 0.016 0.000 0.412 65 L C 0.895 177.827 176.870 0.103 0.000 0.971 65 L CA 0.809 55.725 54.840 0.127 0.000 1.411 65 L CB -1.428 40.691 42.059 0.100 0.000 1.884 65 L HN 0.632 nan 8.230 nan 0.000 0.631 66 D N 1.003 121.488 120.400 0.142 0.000 2.144 66 D HA -0.031 4.619 4.640 0.016 0.000 0.199 66 D C 0.880 177.225 176.300 0.074 0.000 0.984 66 D CA 1.993 56.067 54.000 0.124 0.000 0.834 66 D CB -0.038 40.869 40.800 0.179 0.000 0.955 66 D HN 0.843 nan 8.370 nan 0.000 0.465 67 N N -2.935 115.793 118.700 0.048 0.000 3.020 67 N HA 0.253 5.002 4.740 0.016 0.000 0.248 67 N C -2.799 172.596 175.510 -0.192 0.000 1.480 67 N CA -1.130 51.881 53.050 -0.066 0.000 0.874 67 N CB 0.966 39.444 38.487 -0.015 0.000 1.433 67 N HN -0.396 nan 8.380 nan 0.000 0.530 68 P HA 0.071 nan 4.420 nan 0.000 0.237 68 P C -0.395 176.720 177.300 -0.308 0.000 1.178 68 P CA 0.962 63.783 63.100 -0.466 0.000 0.766 68 P CB -0.133 31.223 31.700 -0.574 0.000 0.876 69 Y N -2.276 118.096 120.300 0.120 0.000 2.531 69 Y HA 0.142 4.701 4.550 0.014 0.000 0.249 69 Y C 2.072 177.981 175.900 0.016 0.000 1.168 69 Y CA 0.149 58.258 58.100 0.015 0.000 1.226 69 Y CB -1.427 36.980 38.460 -0.087 0.000 1.177 69 Y HN -0.036 nan 8.280 nan 0.000 0.527 70 T N -2.943 111.716 114.554 0.175 0.000 2.942 70 T HA -0.010 4.350 4.350 0.016 0.000 0.265 70 T C 0.203 174.866 174.700 -0.063 0.000 1.062 70 T CA 1.172 63.343 62.100 0.118 0.000 1.139 70 T CB -0.356 68.690 68.868 0.296 0.000 0.883 70 T HN 0.228 nan 8.240 nan 0.000 0.468 71 H N -0.343 118.811 119.070 0.141 0.000 2.679 71 H HA 0.723 5.286 4.556 0.012 0.000 0.360 71 H C -0.402 175.010 175.328 0.141 0.000 1.105 71 H CA -0.488 55.650 56.048 0.151 0.000 1.196 71 H CB 2.243 32.113 29.762 0.179 0.000 1.636 71 H HN 0.149 nan 8.280 nan 0.000 0.531 72 T N 1.307 115.982 114.554 0.201 0.000 2.858 72 T HA 0.687 5.047 4.350 0.016 0.000 0.285 72 T C -1.745 173.069 174.700 0.189 0.000 1.052 72 T CA -0.593 61.560 62.100 0.087 0.000 1.009 72 T CB 0.872 69.756 68.868 0.027 0.000 1.241 72 T HN 0.582 nan 8.240 nan 0.000 0.542 73 Y N -2.016 118.405 120.300 0.202 0.000 2.741 73 Y HA 0.713 5.271 4.550 0.014 0.000 0.339 73 Y C -1.163 174.857 175.900 0.201 0.000 1.226 73 Y CA -1.303 56.906 58.100 0.182 0.000 1.072 73 Y CB 0.472 39.041 38.460 0.182 0.000 1.331 73 Y HN 0.450 nan 8.280 nan 0.000 0.453 74 S N 1.266 117.240 115.700 0.455 0.000 2.475 74 S HA 0.747 5.226 4.470 0.016 0.000 0.298 74 S C -1.515 173.347 174.600 0.437 0.000 1.119 74 S CA -0.683 57.705 58.200 0.313 0.000 1.085 74 S CB 0.829 64.116 63.200 0.146 0.000 1.028 74 S HN 0.811 nan 8.310 nan 0.000 0.489 75 Y N -0.569 119.870 120.300 0.231 0.000 2.625 75 Y HA 0.817 5.374 4.550 0.013 0.000 0.338 75 Y C -0.670 175.291 175.900 0.101 0.000 1.123 75 Y CA -1.181 57.022 58.100 0.172 0.000 1.046 75 Y CB 0.735 39.340 38.460 0.241 0.000 1.299 75 Y HN 0.608 nan 8.280 nan 0.000 0.464 76 S N 0.646 116.381 115.700 0.058 0.000 2.632 76 S HA 0.901 5.381 4.470 0.016 0.000 0.289 76 S C -0.830 173.884 174.600 0.190 0.000 1.115 76 S CA -0.309 57.871 58.200 -0.035 0.000 0.889 76 S CB 1.370 64.550 63.200 -0.032 0.000 1.116 76 S HN 1.733 nan 8.310 nan 0.000 0.486 77 c N -0.627 118.053 118.600 0.134 0.000 3.171 77 c HA 0.882 5.461 4.570 0.016 0.000 0.336 77 c C -0.517 173.615 174.090 0.070 0.000 1.198 77 c CA -0.519 55.892 56.329 0.137 0.000 1.319 77 c CB 0.791 43.422 42.510 0.201 0.000 1.682 77 c HN 1.026 nan 8.230 nan 0.000 0.497 78 S N 1.982 117.710 115.700 0.048 0.000 2.542 78 S HA 0.631 5.111 4.470 0.016 0.000 0.245 78 S C 0.745 175.358 174.600 0.023 0.000 1.325 78 S CA 1.399 59.616 58.200 0.028 0.000 1.176 78 S CB -0.237 62.974 63.200 0.019 0.000 1.045 78 S HN 2.961 nan 8.310 nan 0.000 0.481 79 G N 3.861 112.674 108.800 0.021 0.000 2.611 79 G HA2 -0.354 3.616 3.960 0.016 0.000 0.301 79 G HA3 -0.354 3.616 3.960 0.016 0.000 0.301 79 G C 1.075 175.980 174.900 0.009 0.000 1.233 79 G CA 0.661 45.767 45.100 0.011 0.000 0.993 79 G HN 1.753 nan 8.290 nan 0.000 0.553 80 S N 0.356 116.057 115.700 0.001 0.000 2.607 80 S HA 0.497 4.977 4.470 0.016 0.000 0.224 80 S C 1.292 175.890 174.600 -0.004 0.000 0.969 80 S CA 1.281 59.477 58.200 -0.007 0.000 0.927 80 S CB 0.081 63.275 63.200 -0.010 0.000 0.772 80 S HN 2.100 nan 8.310 nan 0.000 0.533 81 A N 1.951 124.775 122.820 0.006 0.000 2.671 81 A HA 0.590 4.920 4.320 0.016 0.000 0.306 81 A C -0.083 177.519 177.584 0.030 0.000 1.473 81 A CA -0.471 51.573 52.037 0.011 0.000 1.155 81 A CB -0.670 18.338 19.000 0.012 0.000 1.123 81 A HN 0.584 nan 8.150 nan 0.000 0.545 82 I N 2.046 122.632 120.570 0.026 0.000 2.378 82 I HA 0.297 4.477 4.170 0.016 0.000 0.291 82 I C -0.085 176.066 176.117 0.055 0.000 0.992 82 I CA -0.122 61.213 61.300 0.059 0.000 1.154 82 I CB 2.273 40.282 38.000 0.016 0.000 1.315 82 I HN 0.380 nan 8.210 nan 0.000 0.448 83 T N 4.863 119.477 114.554 0.100 0.000 2.786 83 T HA 0.271 4.630 4.350 0.016 0.000 0.283 83 T C -0.451 174.317 174.700 0.113 0.000 0.992 83 T CA -0.317 61.827 62.100 0.074 0.000 0.954 83 T CB 0.732 69.633 68.868 0.056 0.000 0.934 83 T HN 0.498 nan 8.240 nan 0.000 0.440 84 c N 3.378 122.012 118.600 0.057 0.000 2.482 84 c HA 0.472 5.052 4.570 0.016 0.000 0.378 84 c C 1.438 175.565 174.090 0.061 0.000 1.284 84 c CA -0.575 55.787 56.329 0.055 0.000 1.826 84 c CB -0.311 42.166 42.510 -0.054 0.000 2.473 84 c HN 0.966 nan 8.230 nan 0.000 0.562 85 S N 2.738 118.500 115.700 0.103 0.000 2.552 85 S HA 0.013 4.492 4.470 0.016 0.000 0.289 85 S C 1.459 176.092 174.600 0.056 0.000 1.304 85 S CA 0.210 58.457 58.200 0.078 0.000 1.063 85 S CB 0.629 63.884 63.200 0.093 0.000 0.848 85 S HN 0.995 nan 8.310 nan 0.000 0.499 86 S N 4.459 120.183 115.700 0.040 0.000 2.442 86 S HA -0.039 4.441 4.470 0.016 0.000 0.236 86 S C 1.349 175.973 174.600 0.038 0.000 1.007 86 S CA 0.523 58.742 58.200 0.031 0.000 0.965 86 S CB -0.217 62.996 63.200 0.023 0.000 0.773 86 S HN 0.746 nan 8.310 nan 0.000 0.504 87 K N 1.586 122.014 120.400 0.047 0.000 2.459 87 K HA 0.216 4.546 4.320 0.016 0.000 0.193 87 K C -0.111 176.528 176.600 0.065 0.000 1.030 87 K CA -0.067 56.250 56.287 0.049 0.000 1.026 87 K CB -0.563 31.965 32.500 0.046 0.000 0.809 87 K HN 0.391 nan 8.250 nan 0.000 0.504 88 N N 2.578 121.326 118.700 0.081 0.000 2.412 88 N HA -0.034 4.716 4.740 0.016 0.000 0.254 88 N C 0.339 175.899 175.510 0.084 0.000 1.232 88 N CA 0.575 53.687 53.050 0.103 0.000 0.880 88 N CB 0.580 39.133 38.487 0.110 0.000 1.076 88 N HN 0.043 nan 8.380 nan 0.000 0.458 89 K N 1.136 121.593 120.400 0.096 0.000 2.156 89 K HA -0.032 4.297 4.320 0.016 0.000 0.242 89 K C 1.325 177.979 176.600 0.089 0.000 1.033 89 K CA -0.362 55.975 56.287 0.084 0.000 0.878 89 K CB 0.707 33.259 32.500 0.088 0.000 1.057 89 K HN 0.553 nan 8.250 nan 0.000 0.505 90 E N 0.418 120.662 120.200 0.074 0.000 2.038 90 E HA -0.267 4.093 4.350 0.016 0.000 0.195 90 E C 1.971 178.624 176.600 0.089 0.000 1.000 90 E CA 1.713 58.155 56.400 0.071 0.000 0.803 90 E CB -0.055 29.669 29.700 0.039 0.000 0.750 90 E HN 0.653 nan 8.360 nan 0.000 0.448 91 c N 0.975 119.623 118.600 0.081 0.000 2.453 91 c HA -0.076 4.504 4.570 0.016 0.000 0.277 91 c C 2.434 176.591 174.090 0.112 0.000 1.262 91 c CA 1.269 57.636 56.329 0.062 0.000 1.718 91 c CB -1.004 41.542 42.510 0.060 0.000 2.031 91 c HN 0.509 nan 8.230 nan 0.000 0.480 92 E N 0.666 120.975 120.200 0.181 0.000 2.070 92 E HA -0.231 4.128 4.350 0.016 0.000 0.197 92 E C 2.404 179.056 176.600 0.087 0.000 1.004 92 E CA 1.636 58.170 56.400 0.224 0.000 0.805 92 E CB -0.343 29.510 29.700 0.256 0.000 0.744 92 E HN 0.757 nan 8.360 nan 0.000 0.451 93 A N 0.753 123.613 122.820 0.067 0.000 1.902 93 A HA -0.198 4.131 4.320 0.016 0.000 0.217 93 A C 1.996 179.547 177.584 -0.054 0.000 1.181 93 A CA 1.204 53.237 52.037 -0.008 0.000 0.623 93 A CB -0.747 18.272 19.000 0.032 0.000 0.818 93 A HN 0.307 nan 8.150 nan 0.000 0.443 94 F N 1.114 120.996 119.950 -0.114 0.000 2.113 94 F HA -0.145 4.387 4.527 0.009 0.000 0.297 94 F C 2.123 177.800 175.800 -0.205 0.000 1.103 94 F CA 1.926 59.842 58.000 -0.139 0.000 1.248 94 F CB -0.176 38.746 39.000 -0.130 0.000 0.999 94 F HN 0.352 nan 8.300 nan 0.000 0.475 95 I N -2.181 118.368 120.570 -0.035 0.000 2.439 95 I HA -0.185 3.995 4.170 0.016 0.000 0.251 95 I C 2.537 178.498 176.117 -0.260 0.000 1.139 95 I CA 1.325 62.499 61.300 -0.210 0.000 1.438 95 I CB -1.459 36.377 38.000 -0.275 0.000 1.085 95 I HN 0.281 nan 8.210 nan 0.000 0.427 96 c N 2.460 120.719 118.600 -0.568 0.000 2.413 96 c HA -0.163 4.416 4.570 0.016 0.000 0.276 96 c C 2.570 176.404 174.090 -0.427 0.000 1.248 96 c CA 2.054 57.794 56.329 -0.981 0.000 1.742 96 c CB -1.736 40.166 42.510 -1.013 0.000 2.017 96 c HN 0.656 nan 8.230 nan 0.000 0.481 97 N N -0.569 117.931 118.700 -0.335 0.000 2.188 97 N HA -0.102 4.647 4.740 0.016 0.000 0.184 97 N C 1.729 177.106 175.510 -0.221 0.000 1.018 97 N CA 1.867 54.750 53.050 -0.277 0.000 0.858 97 N CB -0.277 38.010 38.487 -0.333 0.000 0.989 97 N HN 0.567 nan 8.380 nan 0.000 0.426 98 c N 0.770 119.256 118.600 -0.191 0.000 2.413 98 c HA -0.089 4.490 4.570 0.016 0.000 0.276 98 c C 2.108 176.283 174.090 0.142 0.000 1.236 98 c CA 0.590 56.940 56.329 0.034 0.000 1.735 98 c CB -0.822 41.825 42.510 0.228 0.000 2.031 98 c HN 0.491 nan 8.230 nan 0.000 0.474 99 D N 0.075 120.598 120.400 0.205 0.000 2.117 99 D HA -0.118 4.531 4.640 0.016 0.000 0.197 99 D C 2.282 178.592 176.300 0.017 0.000 0.987 99 D CA 0.947 55.097 54.000 0.251 0.000 0.829 99 D CB -0.533 40.517 40.800 0.417 0.000 0.961 99 D HN 0.506 nan 8.370 nan 0.000 0.460 100 R N 0.731 121.187 120.500 -0.073 0.000 2.080 100 R HA -0.138 4.212 4.340 0.016 0.000 0.236 100 R C 1.702 177.927 176.300 -0.125 0.000 1.137 100 R CA 1.435 57.470 56.100 -0.109 0.000 0.943 100 R CB -0.031 30.198 30.300 -0.119 0.000 0.846 100 R HN 0.081 nan 8.270 nan 0.000 0.431 101 N N 0.784 119.400 118.700 -0.140 0.000 2.104 101 N HA -0.177 4.572 4.740 0.016 0.000 0.190 101 N C 1.655 177.015 175.510 -0.249 0.000 1.024 101 N CA 1.647 54.599 53.050 -0.164 0.000 0.853 101 N CB -0.541 37.857 38.487 -0.148 0.000 1.008 101 N HN 0.369 nan 8.380 nan 0.000 0.424 102 A N 1.089 123.704 122.820 -0.342 0.000 1.877 102 A HA 0.041 4.371 4.320 0.016 0.000 0.216 102 A C 2.410 179.693 177.584 -0.502 0.000 1.186 102 A CA 2.040 53.693 52.037 -0.640 0.000 0.620 102 A CB -0.987 17.405 19.000 -1.014 0.000 0.822 102 A HN 0.322 nan 8.150 nan 0.000 0.443 103 A N -0.038 122.699 122.820 -0.138 0.000 1.908 103 A HA -0.137 4.193 4.320 0.016 0.000 0.218 103 A C 2.140 179.687 177.584 -0.061 0.000 1.181 103 A CA 1.674 53.698 52.037 -0.021 0.000 0.627 103 A CB -0.662 18.287 19.000 -0.086 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.445 104 I N -1.129 119.376 120.570 -0.108 0.000 2.226 104 I HA -0.289 3.891 4.170 0.016 0.000 0.245 104 I C 2.694 178.756 176.117 -0.092 0.000 1.100 104 I CA 1.198 62.449 61.300 -0.082 0.000 1.374 104 I CB -0.464 37.485 38.000 -0.085 0.000 1.057 104 I HN 0.550 nan 8.210 nan 0.000 0.413 105 c N 0.920 119.407 118.600 -0.190 0.000 2.413 105 c HA -0.217 4.363 4.570 0.016 0.000 0.276 105 c C 2.777 176.808 174.090 -0.099 0.000 1.236 105 c CA 0.849 57.053 56.329 -0.209 0.000 1.735 105 c CB -1.073 41.210 42.510 -0.379 0.000 2.031 105 c HN 0.431 nan 8.230 nan 0.000 0.474 106 F N 2.128 122.057 119.950 -0.035 0.000 2.234 106 F HA -0.057 4.479 4.527 0.016 0.000 0.299 106 F C 2.827 178.635 175.800 0.013 0.000 1.087 106 F CA 1.554 59.552 58.000 -0.004 0.000 1.340 106 F CB -1.121 37.792 39.000 -0.146 0.000 1.031 106 F HN 0.374 nan 8.300 nan 0.000 0.500 107 S N -0.360 115.426 115.700 0.144 0.000 2.469 107 S HA -0.146 4.334 4.470 0.016 0.000 0.238 107 S C 1.586 176.236 174.600 0.083 0.000 0.998 107 S CA 0.925 59.177 58.200 0.087 0.000 0.957 107 S CB -0.445 62.775 63.200 0.033 0.000 0.764 107 S HN 0.453 nan 8.310 nan 0.000 0.514 108 K N 0.712 121.160 120.400 0.081 0.000 2.355 108 K HA 0.422 4.752 4.320 0.016 0.000 0.198 108 K C 0.185 176.839 176.600 0.090 0.000 1.039 108 K CA 0.293 56.619 56.287 0.065 0.000 1.075 108 K CB 0.731 33.250 32.500 0.031 0.000 0.870 108 K HN 0.396 nan 8.250 nan 0.000 0.540 109 A N 2.971 125.877 122.820 0.143 0.000 2.260 109 A HA 0.426 4.755 4.320 0.016 0.000 0.314 109 A C -2.519 175.167 177.584 0.169 0.000 1.257 109 A CA -1.587 50.545 52.037 0.158 0.000 0.871 109 A CB 0.184 19.315 19.000 0.219 0.000 1.166 109 A HN -0.083 nan 8.150 nan 0.000 0.522 110 P HA 0.032 nan 4.420 nan 0.000 0.266 110 P C -0.969 176.421 177.300 0.149 0.000 1.195 110 P CA 0.423 63.603 63.100 0.132 0.000 0.768 110 P CB 0.131 31.887 31.700 0.093 0.000 0.838 111 Y N 2.958 123.290 120.300 0.054 0.000 2.383 111 Y HA 0.233 4.792 4.550 0.015 0.000 0.344 111 Y C 0.024 175.965 175.900 0.067 0.000 0.986 111 Y CA -0.102 58.015 58.100 0.028 0.000 1.175 111 Y CB 0.151 38.584 38.460 -0.045 0.000 1.152 111 Y HN 0.338 nan 8.280 nan 0.000 0.511 112 N N 5.846 124.483 118.700 -0.104 0.000 2.609 112 N HA 0.095 4.845 4.740 0.016 0.000 0.234 112 N C 0.655 176.033 175.510 -0.221 0.000 1.001 112 N CA -0.529 52.437 53.050 -0.139 0.000 0.926 112 N CB 1.181 39.509 38.487 -0.264 0.000 1.130 112 N HN 0.485 nan 8.380 nan 0.000 0.510 113 K N 2.496 122.886 120.400 -0.017 0.000 2.160 113 K HA -0.101 4.229 4.320 0.016 0.000 0.206 113 K C 1.673 178.199 176.600 -0.124 0.000 1.047 113 K CA 1.311 57.633 56.287 0.059 0.000 0.930 113 K CB -0.295 32.270 32.500 0.109 0.000 0.720 113 K HN 0.597 nan 8.250 nan 0.000 0.450 114 A N -0.408 122.264 122.820 -0.247 0.000 2.076 114 A HA -0.178 4.152 4.320 0.016 0.000 0.220 114 A C 1.464 178.875 177.584 -0.287 0.000 1.160 114 A CA 1.767 53.639 52.037 -0.275 0.000 0.653 114 A CB -0.793 18.011 19.000 -0.327 0.000 0.801 114 A HN 0.646 nan 8.150 nan 0.000 0.455 115 H N -1.964 116.825 119.070 -0.468 0.000 2.575 115 H HA 0.141 4.707 4.556 0.016 0.000 0.267 115 H C 0.436 175.233 175.328 -0.886 0.000 0.966 115 H CA -0.189 55.408 56.048 -0.751 0.000 1.165 115 H CB 0.301 29.446 29.762 -1.027 0.000 1.433 115 H HN 0.225 nan 8.280 nan 0.000 0.544 116 K N 1.606 121.730 120.400 -0.460 0.000 2.412 116 K HA -0.049 4.281 4.320 0.016 0.000 0.281 116 K C -0.196 176.335 176.600 -0.114 0.000 1.027 116 K CA -0.024 56.161 56.287 -0.171 0.000 0.989 116 K CB -0.122 32.413 32.500 0.059 0.000 0.935 116 K HN 0.232 nan 8.250 nan 0.000 0.475 117 N N 1.712 120.373 118.700 -0.065 0.000 2.707 117 N HA -0.267 4.482 4.740 0.016 0.000 0.253 117 N C -0.735 174.740 175.510 -0.058 0.000 0.998 117 N CA 0.533 53.558 53.050 -0.042 0.000 0.751 117 N CB -1.097 37.381 38.487 -0.016 0.000 0.920 117 N HN 0.449 nan 8.380 nan 0.000 0.539 118 L N 0.552 121.711 121.223 -0.107 0.000 2.554 118 L HA -0.026 4.323 4.340 0.016 0.000 0.293 118 L C 0.597 177.478 176.870 0.018 0.000 1.252 118 L CA 0.443 55.234 54.840 -0.082 0.000 0.862 118 L CB 0.400 42.349 42.059 -0.183 0.000 1.113 118 L HN 0.169 nan 8.230 nan 0.000 0.510 119 D N 2.209 122.685 120.400 0.126 0.000 2.367 119 D HA -0.013 4.637 4.640 0.016 0.000 0.255 119 D C 1.270 177.644 176.300 0.124 0.000 1.300 119 D CA 0.687 54.761 54.000 0.123 0.000 0.959 119 D CB 0.662 41.542 40.800 0.133 0.000 1.064 119 D HN 0.730 nan 8.370 nan 0.000 0.509 120 T N 1.076 115.653 114.554 0.037 0.000 2.915 120 T HA -0.132 4.228 4.350 0.016 0.000 0.269 120 T C 1.638 176.325 174.700 -0.021 0.000 1.071 120 T CA 0.765 62.867 62.100 0.004 0.000 1.132 120 T CB -0.035 68.807 68.868 -0.043 0.000 0.878 120 T HN 0.300 nan 8.240 nan 0.000 0.479 121 K N 0.999 121.379 120.400 -0.032 0.000 2.147 121 K HA -0.053 4.277 4.320 0.016 0.000 0.205 121 K C 2.402 178.945 176.600 -0.094 0.000 1.049 121 K CA 1.410 57.665 56.287 -0.054 0.000 0.936 121 K CB -0.109 32.363 32.500 -0.048 0.000 0.722 121 K HN 0.423 nan 8.250 nan 0.000 0.446 122 K N -0.201 120.112 120.400 -0.145 0.000 2.099 122 K HA -0.052 4.277 4.320 0.016 0.000 0.203 122 K C 1.205 177.569 176.600 -0.393 0.000 1.047 122 K CA 0.954 57.041 56.287 -0.334 0.000 0.963 122 K CB 0.165 32.335 32.500 -0.550 0.000 0.759 122 K HN 0.039 nan 8.250 nan 0.000 0.451 123 Y N -1.070 119.198 120.300 -0.054 0.000 2.449 123 Y HA 0.176 4.736 4.550 0.016 0.000 0.254 123 Y C 0.641 176.503 175.900 -0.063 0.000 1.140 123 Y CA -0.345 57.719 58.100 -0.060 0.000 1.272 123 Y CB 0.755 39.165 38.460 -0.083 0.000 1.114 123 Y HN 0.063 nan 8.280 nan 0.000 0.525 124 c N 1.246 119.869 118.600 0.038 0.000 2.778 124 c HA 0.314 4.894 4.570 0.016 0.000 0.252 124 c C 0.042 174.114 174.090 -0.030 0.000 1.693 124 c CA -0.921 55.402 56.329 -0.011 0.000 1.724 124 c CB -1.153 41.315 42.510 -0.071 0.000 3.153 124 c HN 0.149 nan 8.230 nan 0.000 0.493 125 Q N 1.349 121.137 119.800 -0.019 0.000 2.314 125 Q HA 0.454 4.803 4.340 0.016 0.000 0.258 125 Q C 0.162 176.161 176.000 -0.002 0.000 0.954 125 Q CA 0.621 56.411 55.803 -0.022 0.000 0.890 125 Q CB 1.466 30.185 28.738 -0.031 0.000 1.210 125 Q HN 0.453 nan 8.270 nan 0.000 0.410 126 S N 0.000 115.699 115.700 -0.001 0.000 2.498 126 S HA 0.000 4.479 4.470 0.016 0.000 0.327 126 S CA 0.000 58.208 58.200 0.013 0.000 1.107 126 S CB 0.000 63.214 63.200 0.023 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517